smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)SCCOP(=O)(OCCSC(C)=O)OC[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1 26570071 PIVYDOWNVLGEEG-GOEBONIOSA-N 496.500 1.932 0 1 JDAF C[C@H](O)[C@H]1C(=O)[C@H]2C(C(=O)O)=C(S[C@H]3CN[C@@H]([C@@H](O)CCS[C@@H]4CCNC4)C3)[C@H](C)[C@H]12 27212646 LZXNPFZDUIIJCC-CGHDBOIDSA-N 470.657 1.097 0 1 JDAF NS(=O)(=O)c1ccc(C(=O)NCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)cc1 27638603 QJLZHMAMAALUCL-IBGZPJMESA-N 455.492 1.029 0 1 JDAF O=C1NC(=O)C(c2cnc3ccncn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2 28137434 PHTGPVWIQSKHKK-UHFFFAOYSA-N 497.515 1.519 0 1 JDAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C 95679815 MLJAMUQGVSOBQO-MDOVXXIYSA-N 467.588 1.801 0 1 JDAF O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 101800118 VPEGTQZAIXKGNB-SAKMYQHLSA-N 451.980 1.395 0 1 JDAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CO)C(=O)O 210437061 PGOXWLZRNRRTHV-ZDUSSCGKSA-N 451.476 1.521 0 1 JDAF Nc1ccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@H]2C(F)(F)F)cn1 210848080 RDFXTMZVMFVMGL-YDHLFZDLSA-N 450.421 1.222 0 1 JDAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586939099 ZKILSFVUSGEXFN-JTQLQIEISA-N 479.371 1.478 0 1 JDAF COc1ccc(Cc2nc3nc(Br)c[nH]c-3n2)cc1S(=O)(=O)N1CCOCC1 586957031 PDHFUDZKIOQCAY-UHFFFAOYSA-N 468.333 1.687 0 1 JDAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2cc(C(=O)O)ncc2Br)c1OC 587942402 XZDZMKOPGLHFJJ-UHFFFAOYSA-N 457.233 1.780 0 1 JDAF CN(C(=O)CN1CCN(C[C@@H]2NC(=O)[C@@H]3[C@H](N2)SC[C@@H]3c2cccs2)CC1)c1ccccc1 618014088 FABOGMRFDDOCIV-ZISUOPPCSA-N 485.679 1.847 0 1 JDAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1nc(C)c(C)[nH]1 961956072 XUXMRCVZOKZWRQ-VABKMULXSA-N 475.549 1.808 0 1 JDAF CN(C)n1c(COc2ccc(F)c(C(N)=O)c2F)nn(-c2ccc(Br)cc2)c1=O 1857601566 NWYRCJWLFUMFNP-UHFFFAOYSA-N 468.258 1.950 0 1 JDAF CC(C)C[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356798248 PARDUHVDWPVDJQ-AXWUDEORSA-N 482.658 1.502 0 1 JDAF C[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2 6550684 XMKNRVHIPPOVTD-LLVKDONJSA-N 459.528 1.690 0 3 JDAF Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 61945936 PBQVTRJHSYIUGU-XQBPLPMBSA-N 493.630 1.432 0 3 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1ccccc1 95699125 NWYXEXAEFWIOJN-BBTUJRGHSA-N 459.547 1.933 0 3 JDAF C[C@H](N[C@H](C(=O)O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 3814175 LLFFWZDDRVOVRS-FIRPJDEBSA-N 467.522 1.535 0 1 JDAF CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O 13678679 USHRPXXEHVORLX-QCUYGVNKSA-N 462.963 1.872 0 1 JDAF CC(=O)OC[C@]12[C@H](O)C(=O)[C@H](C)[C@](C)(CCc3ccoc3)[C@]1(O)CC[C@@H](OC(C)=O)[C@@]21CO1 14973395 XXWYAMPBMFWJTC-WODURCJASA-N 464.511 1.573 0 1 JDAF biogenic O=C(N[C@@H]1CN(Cc2ccc3c(c2)OCO3)CCC[C@H]1O)c1ccc(OCCN2CCOCC2)cc1 15671991 DFMVJQRUOYZLLV-DNQXCXABSA-N 497.592 1.882 0 1 JDAF biogenic C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)C2CCNCC2)cc1 27194531 FSCRNHORKPOZOC-OAHLLOKOSA-N 465.558 1.908 0 1 JDAF CC(C)COc1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36272034 NQACQLBQKCGMLQ-JTSJECBDSA-N 455.515 1.572 0 1 JDAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081180 DICVJXKVZHKRAS-JKSUJKDBSA-N 454.483 1.707 0 1 JDAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO)c1ccncc1 95675112 ZGRBCZVMEMXSST-QXAKKESOSA-N 453.948 1.742 0 1 JDAF CC(=O)O[C@@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@@H]12 169370826 NKEKMFGQCZYHDW-ACYOEBOESA-N 481.597 1.898 0 1 JDAF Cc1ccc(-n2c(SCC(=O)[C@H]3C(=O)NC(=O)N(CC(C)C)[C@@H]3N)nnc2N2CCCC2)cc1 209547886 QWIHFETWSDUXLP-MOPGFXCFSA-N 485.614 1.946 0 1 JDAF CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3cc(F)c(O)nc3=O)O[C@H]12 254044434 FWUDIBZZCRFVDH-GGLKYNNCSA-N 470.498 1.199 0 1 JDAF C[C@@H]1C[C@H]1C(=O)N[C@H]1CC[C@H](Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)CC1 1772593864 OGPQYUHAWMORIN-IDRNASJSSA-N 479.545 1.374 0 1 JDAF CC1(C)O[C@@H]2[C@H](Oc3c1cc1c(c3O)C[C@]3(O)CCCC(C)(C)[C@@H]3C[C@@H]1O)O[C@H](CO)[C@@H](O)[C@H]2O 2356450912 MYMKTYUESXZKHY-MLZQXMKOSA-N 494.581 1.381 0 1 JDAF COc1cc([C@H](O)[C@H](CO)[C@@H](CO)[C@@H](O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O 2356471281 NCFWFZYVJFWRFY-NSMLZSOPSA-N 454.472 1.116 0 1 JDAF C[C@@H](C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356546845 SLZPIGPCASURLO-WHTRELPNSA-N 452.632 1.854 0 1 JDAF CC(C)C1=C2[C@@H]3CC=C4[C@H]5O[C@]6(O)CO[C@@H]7O[C@H]([C@@H]4[C@]7(O)[C@@]6(O)O5)[C@]3(C)CC[C@]2(C)[C@H](O)C1 2356560277 RNKARJGGAIFQEJ-OMQPJWNVSA-N 462.539 1.322 0 1 JDAF CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccccc1 61947157 ZHPIONLPHGRGMC-SBZFUYPRSA-N 463.534 1.506 0 3 JDAF Cc1sc2ncn(CC(=O)NCCN(C)C)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 2601873 YJGBTFMRPBBOAZ-KBPBESRZSA-N 469.633 1.111 0 1 JDAF COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=O)CCN)CC2)CC1 13439981 SJVWGUOPJRIGGB-UHFFFAOYSA-N 451.999 1.712 0 1 JDAF CN1CCN(C(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)CC1 20724354 WNERRPKSEAMHSB-UHFFFAOYSA-N 452.602 1.074 0 1 JDAF COC(=O)c1nnn(CCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)c1C(=O)OC 29129021 MINGNRUAKUQRRP-ZDUSSCGKSA-N 471.470 1.650 0 1 JDAF O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1c[nH]cn1 29464550 XLJLQCXVEZVMCX-UHFFFAOYSA-N 481.987 1.470 0 1 JDAF CCc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C(=O)NC)[C@@H](C)[C@@H]2C(=O)NO)cc1 34025633 KOCUWFJMIPNXKD-HRAATJIYSA-N 490.582 1.736 0 1 JDAF CC(C)=CCn1c(N2C[C@H]3CCCN[C@H]3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C 35922053 QACNBVKYHZLWBU-UXHICEINSA-N 476.581 1.934 0 1 JDAF NCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@@H]1c1ccc(O)cc1 36376727 ZZDGESVLFOHKDT-KAOXLYBCSA-N 464.566 1.637 0 1 JDAF CC(C)n1cnc2c(Nc3ccc([P@](=O)(O)CP(=O)(O)O)cc3)nc(NCCO)nc21 42201504 CARZRNJVJNBGIP-UHFFFAOYSA-N 470.363 1.586 0 1 JDAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3C=[N+](C(=O)[C@H](O)c3ccccc3)C4)cc2)CC1 58660952 FCLFBDYOCRVSHV-JOCHJYFZSA-O 459.530 1.619 0 1 JDAF in-vitro O=C1CCCN1CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@H](c1ccccc1)CN2 82208536 PGUDFDCHMRORAE-FQEVSTJZSA-N 461.522 1.965 0 1 JDAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 82220902 ORDDORUEHTXMJA-LEOXJPRUSA-N 483.565 1.451 0 1 JDAF Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95818685 DGDOMSZWPVXBGZ-IPJJNNNSSA-N 493.630 1.432 0 1 JDAF CC[C@]1(C)C(=O)N(C2CCN(C(=O)CN3C(=O)CCC3=O)CC2)N=C1c1ccc(OC)c(OC)c1 113270402 JZLBJLUCFAJSOB-VWLOTQADSA-N 484.553 1.806 0 1 JDAF CN1C(N)=N[C@@]2(c3cc(NC(=O)c4cnc(C(F)(F)F)cn4)ccc3F)COC[C@H]2S1(=O)=O 205399737 XDAWJBFIMXHPID-RHSMWYFYSA-N 488.423 1.071 0 1 JDAF Cc1c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)ccc(F)c1C#N 206952414 XHSSYBXTQWHQSD-PGRDOPGGSA-N 462.489 1.203 0 1 JDAF CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c2ncnc(N)c12 473099130 GIFXMVMRMGFSDF-UHFFFAOYSA-N 450.531 1.026 0 1 JDAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587226504 AYBRPWMUQBKZDB-UHFFFAOYSA-N 487.538 1.126 0 1 JDAF CN1C(=O)C(C(=O)C[C@@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)C(=O)N(C)C1=O 963133593 BQDIJXVMCMCMLW-MQJDWESPSA-N 494.526 1.231 0 1 JDAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)C(C)(C)CN)C1)CC2 1772621317 ZVYJCUGOQNBIMB-LMKMVOKYSA-N 495.632 1.079 0 1 JDAF O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CCCN1CCN(CCCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1 1772628044 ZZLQNCZOTDGDGR-GXRSIYKFSA-N 468.598 1.287 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nn4)C[C@@H]3CO2)c1C 1772637090 VSPSHMNAJZDXAP-APWZRJJASA-N 463.477 1.277 0 1 JDAF COC(=O)[C@@H]1CN(Cc2cn(Cc3ccc(C)cc3)nn2)CCS(=O)(=O)N1Cc1ccccc1 96019659 FRLJXPCRUSJJQK-QHCPKHFHSA-N 483.594 1.824 0 3 JDAF O=C(O)C[C@H](NC(=O)Cn1cccc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccnc1 13489938 CDIQJJMJTFHODD-FQEVSTJZSA-N 462.510 1.941 0 1 JDAF COc1cc2c(cc1OC)[C@H](O)[C@@](O)(CO)[C@@H](C(=O)O)[C@H]2c1cc(OC)c(OC)c(OC)c1 17312066 XUCBEPRXAGBDCB-JROBLHLSSA-N 464.467 1.333 0 1 JDAF C[C@@H](n1cnc2cc(-n3ncnn3)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29544194 PYPFDEYVMDQSTN-LRTDBIEQSA-N 465.424 1.391 0 1 JDAF Cc1csc(SC[C@H]2O[C@H](n3cnc4c(N[C@H]5CCOC5)ncnc43)[C@H](O)[C@@H]2O)n1 49015396 ISFOWVWHQCVCTM-CWFLGGNWSA-N 450.546 1.204 0 1 JDAF CC[C@H](COC)Nc1nc(N2CCN(CCNC(=O)COC)CC2)nc2cc(OC)c(OC)cc12 82119018 HPDHLSGKZOOJPW-QGZVFWFLSA-N 490.605 1.369 0 1 JDAF CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1 82198824 RCJQHZLGXIBHHI-HKBOAZHASA-N 461.559 1.682 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)Cc1cncnc1 95702647 DNCPXJVPEJBMLN-DRSNIGMVSA-N 463.542 1.681 0 1 JDAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95888697 DPCIEYLAKVWQIE-DSKINZAPSA-N 459.543 1.959 0 1 JDAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)N[C@@H]3CCOC3=O)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103238587 SJUZSBQBYFGBBL-ZTNFWEORSA-N 493.520 1.174 0 1 JDAF O=C1C[C@](O)(C(F)(F)F)C2=C(C3CCN(c4cnc(C(F)(F)F)nc4)CC3)NNC2=N1 210630814 QTOOKSRLNQPHCJ-OAHLLOKOSA-N 450.343 1.696 0 1 JDAF CCOC(=O)C1=C(CN2CCOCC2)NC(n2cnnn2)=N[C@@H]1c1ccc(F)cc1Br 212353057 VTYAPVUNKBVZAR-QGZVFWFLSA-N 494.325 1.273 0 1 JDAF COCc1cc(OC)nc(N2C[C@@H]3[C@](c4cc(F)c(F)cc4F)(C2)N=C(N)N(C)S3(=O)=O)c1 219510614 IPERHZYEDFZZOI-OXQOHEQNSA-N 485.488 1.328 0 1 JDAF CCCCCN[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 253692953 WTQDBMGOLXKXQG-WETGYZRLSA-N 476.570 1.829 0 1 JDAF CC(C)C[C@@H]1C(=O)N([C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1 473198754 WBQJFOKYVFLSEZ-FNAHDJPLSA-N 482.533 1.680 0 1 JDAF O=S(=O)(c1cc(Br)cc(-c2nc3c(O)nc(S)nc3[nH]2)c1F)N1CCOCC1 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452.544 1.540 0 1 JDAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cnnn1-c1ccc(Oc2ccccc2)cc1 66074235 HQPAELHQNLFEAK-PWRODBHTSA-N 463.450 1.217 0 1 JDAF CN1CCN(C[C@@H]2CCCN2c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1 72125741 ALYPIJNWMQAQEM-INIZCTEOSA-N 490.534 1.985 0 1 JDAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN 82235274 KCUJGXHMOWVBQA-YADHBBJMSA-N 473.618 1.586 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)OCc2cn(nn2)CCCC1=O 95818416 NHKODMKPZBXGEI-FUHIMQAGSA-N 450.584 1.387 0 1 JDAF CS(=O)(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCCCC1 95878940 AWWQDSRVAMUUJP-VXSCBNMQSA-N 475.611 1.741 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)c3ccc4c(c3)OCO4)O[C@@H]2CO)cc1 95905642 IMUBJVXNGKHMAP-SFGWALBWSA-N 476.551 1.731 0 1 JDAF COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCc3ccccc3)O[C@H]2CO)cc1 95907734 GAFSWRLALCUWEC-NNWRFLSQSA-N 462.568 1.631 0 1 JDAF CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O 95910468 UKGACUYMCUJTGU-VCEFLQQNSA-N 450.528 1.604 0 1 JDAF biogenic,in-vitro CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNCCO 103524684 QSEOEMTZGXNKRE-BOOFWMGTSA-N 476.618 1.143 0 1 JDAF biogenic,in-vitro COc1cccc([C@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC 110752033 QMMVBRMDZHZOFI-PMACEKPBSA-N 456.495 1.889 0 1 JDAF 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 209734432 PFOLLRNADZZWEX-QQQXPLKNSA-N 465.528 1.296 0 1 JDAF NC(N)c1ccc(OCCN(CCOc2ccc(C(N)N)cc2)S(=O)(=O)c2ccccc2)cc1 222323175 NEFMHACMJUMWRV-UHFFFAOYSA-N 485.610 1.667 0 1 JDAF O=C(CNC(=O)c1ccccc1)N[C@H](CCCCNC[C@H](O)Cc1cnc2ccccc2n1)C(=O)O 225710068 CUZPIEWNEJCCPZ-NFBKMPQASA-N 493.564 1.293 0 1 JDAF in-vitro CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3S(=O)(=O)C[C@@H]12 299860824 HFZKDIKGYDLMAI-IRXDYDNUSA-N 472.479 1.322 0 1 JDAF 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CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95853478 QTKSJTZHLLMPJE-JKSBSHDWSA-N 461.584 1.856 0 1 JDAF CCCN1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCc1cn(C)cn1 95879361 ITKRKQBYWNLWLY-IQFVJIFQSA-N 476.581 1.376 0 1 JDAF COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCOCC4)CC[C@H]32)cc1 95885067 VEYKCLURLPSKEE-WJMWBRGCSA-N 463.531 1.085 0 1 JDAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)cc1 95905960 JNQCDEDTVXNJSO-CEMLEFRQSA-N 467.632 1.564 0 1 JDAF Cc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O 238741773 HJWBFDYPJOWKRB-XPEBAWOSSA-N 492.480 1.747 0 1 JDAF CC(=O)O[C@H]1CCC(C)(C)[C@H]2C[C@@H](O)[C@@]34C(=O)[C@@H](C)[C@](O)(C[C@@H](OC(C)=O)[C@@H]3[C@@]12C)[C@@H]4O 504791646 VBDLQDDQOOVLBG-TVDJNALVSA-N 452.544 1.374 0 1 JDAF biogenic N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)c(Br)cc2[nH]1 587221953 XETYMTYSUQPFGY-IUCAKERBSA-N 492.124 1.912 0 1 JDAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccco1)[C@@H](C)O 961786080 PGWWRKFPOGWVHE-QGRCVPFSSA-N 491.544 1.596 0 1 JDAF COC(=O)c1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4ccc(F)cc4)C3)C2=O)cc1 2356710407 CPVMKKADVQGWNJ-LEWJYISDSA-N 467.497 1.171 0 1 JDAF Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(C)c1 9961196 WTUIUMQIQKKTNQ-LJQANCHMSA-N 470.551 1.646 0 3 JDAF COc1cccc2[nH]c(Cc3nc4ccc(C(=O)N[C@@H](CP(=O)(O)O)C(=O)O)cc4n3C)nc12 3587796 KZHDFEYBWTZJGE-AWEZNQCLSA-N 487.409 1.410 0 1 JDAF C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ncc(Cl)cc3s2)C1=O 14965182 STFCHVHDCAKEKC-AAEUAGOBSA-N 472.976 1.076 0 1 JDAF 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 15957301 ZLEALXAMZLVLPX-SRGWNRLKSA-N 483.525 1.063 0 1 JDAF biogenic CC(C)CCNC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)CC(C)C 27998702 FBTMHXTZDTVUPS-WTGUMLROSA-N 470.655 1.486 0 1 JDAF Cc1cccc(N[C@@]23c4ccc(C)cc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@H]2[C@H]3OC[C@H]2O)c1 28350124 OXXATFDWFBDKRZ-GNVIJZMJSA-N 466.534 1.461 0 1 JDAF S=C(NCCN1CCOCC1)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1 43527329 ABMYIACXVVPSOJ-GIFXNVAJSA-N 486.730 1.315 0 1 JDAF biogenic C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccccc1C(=O)O 95818535 CAZSXMOIBWGYHZ-JBYIUTFZSA-N 473.574 1.633 0 1 JDAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccnc1 95884630 NQAPPCYATWXMBW-ZBXIDMRXSA-N 474.517 1.452 0 1 JDAF CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95888079 LLYWWVMJCMZWQI-YFVAEKQCSA-N 459.543 1.911 0 1 JDAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(OC)cc3)O[C@H](CO)[C@@H]1O2 95901021 GQOLZDUAMZVUJK-DPQLKAKJSA-N 470.522 1.981 0 1 JDAF CC1(C)O[C@@](C)(O)[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 95918817 NABBIRQIEXBJDL-NMKPOUHRSA-N 476.522 1.386 0 1 JDAF biogenic,in-vitro CC(C)c1nc2c(C(=O)NCC3CCN(C[C@@H](O)CN(C)S(C)(=O)=O)CC3)cccc2[nH]1 96272869 INMZEMMKDSQLJN-KRWDZBQOSA-N 465.620 1.380 0 1 JDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21 96930190 OQOMYEWEALVBDN-UHFFFAOYSA-N 473.457 1.332 0 1 JDAF CCCCNc1ncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(NC2CCC(O)CC2)n1 98208492 CQFHCAGCNILQLR-UHFFFAOYSA-N 476.603 1.981 0 1 JDAF in-vitro N=C(N)c1ccc(C2=NO[C@@H](CC(=O)N[C@H](CC(=O)O)C(=O)N3CCc4ccccc4C3)C2)cc1 140451238 GUZVLHPRMOIOEW-TZIWHRDSSA-N 477.521 1.398 0 1 JDAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cn(C)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 141793923 KKVBDISGGNPSIZ-AUSHCKSDSA-N 468.445 1.258 0 1 JDAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5cc(Cl)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142683401 JPEVYANRNQONHQ-YNEJBJPTSA-N 488.863 1.697 0 1 JDAF O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2)cn1)c1cnc2[nH]ncc2c1 223398501 FKSSZOYGYRLPKH-UHFFFAOYSA-N 478.534 1.952 0 1 JDAF CO[C@@]12CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C3[C@@H](OC(C)=O)C[C@@]1(C)OC(C)=O)O2 238733377 RYYSGTURNLKDPH-QDAOLKJOSA-N 452.456 1.856 0 1 JDAF COC(=O)C1=C2[C@]3(OC(C)=O)C[C@H]4C[C@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@H]2CC[C@@H](CC(=O)O)[C@@H](O)[C@@H]2[C@H]1O 255274274 VXFGCZJFDBECBO-HPLSUEOVSA-N 489.565 1.256 0 1 JDAF N[C@@H](Cn1c(=O)cnc2ccc(F)cc21)[C@H]1CC[C@H](NCc2ccc3c(n2)NC(=O)CO3)CC1 299825017 UQBOMAVTFFNGLT-ZVZYQTTQSA-N 466.517 1.937 0 1 JDAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 586935725 KFMQSNXGDHEWLQ-UHFFFAOYSA-N 491.698 1.647 0 1 JDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(I)cnc(Cl)c2[nH]1 587221028 PHGUSPPIXHDKJP-RNFRBKRXSA-N 495.661 1.040 0 1 JDAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 587228419 LNSGOVJGPHVHEH-UHFFFAOYSA-N 494.552 1.811 0 1 JDAF CCCCCC=CCCCCCC=CC[C@H](O)[C@@H](N)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356551462 GNNQSAPJPNATNC-KRFDGIDSSA-N 459.624 1.524 0 1 JDAF CCC(=O)O[C@@H]1C[C@@](C)(O)[C@@]2(OC(C)=O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356669977 UZWUBIAEDQWCJW-IDZYALCFSA-N 452.456 1.592 0 1 JDAF CN(Cc1cc(C[C@H]2CNCC[C@@H]2CC(=O)NCCN2CCOCC2)no1)c1ccccc1 2356845912 OIPCJTLHPZUIDC-RTWAWAEBSA-N 455.603 1.918 0 1 JDAF CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1)c1cccc(C)c1 4057073 GOIMQEDDXMLXJB-UHFFFAOYSA-N 491.614 1.114 0 3 JDAF COC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)COc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C 12478532 OWSFZUWPFSNYBP-JAXLGGSGSA-N 471.579 1.849 0 3 JDAF O=S1(=O)C[C@H](N2CCSCC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 96020842 UZCWVRYUJYWLDP-QGZVFWFLSA-N 461.535 1.908 0 3 JDAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2nn(C)cc2C1 13539165 KAONAVKWXXAOAV-LJQANCHMSA-N 483.594 1.753 0 1 JDAF Cc1ccc(CNC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1 28952300 KEUFKEFYFXTLDW-GOSISDBHSA-N 450.461 1.812 0 1 JDAF Cc1ccc(N[C@]23c4cc(C)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 40533431 FHYZALURKZESRF-UBXFZUKZSA-N 466.534 1.461 0 1 JDAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1 82208242 CPBUEHMMORZWJE-BVYCBKJFSA-N 475.586 1.976 0 1 JDAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C 82235747 UPVWQTNTRZYEOZ-SIKLNZKXSA-N 490.601 1.740 0 1 JDAF COC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C(F)(F)F)c2)c1 84689499 PEXUOFDLMMYTPD-JGLNRKDHSA-N 458.385 1.338 0 1 JDAF COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](F)C3)c2c1 95557164 KCQSATGYEXNLEM-MSOLQXFVSA-N 482.516 1.333 0 1 JDAF CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CN(C)C)[C@H](C)CO2 95688770 DYVIHJNOYXUPHK-FVJLSDCUSA-N 498.646 1.342 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)S(C)(=O)=O 95708840 FWDNGVDJQWJJHN-SXGZJXTBSA-N 465.547 1.999 0 1 JDAF CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)NC1CCCC1 95793498 SYHXDOBSTZPKDN-VXSCBNMQSA-N 465.554 1.614 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)[C@@H]2N1C(=O)C1CCCC1 95880700 ROFAGYZWBQIBJW-RTMQFQPISA-N 493.608 1.654 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3cccnc3)O[C@@H](CO)[C@H]1O2 95900414 DYFXALJZQJAGQY-PMSBSAKUSA-N 454.527 1.283 0 1 JDAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cccc(F)c1 95904691 NVMDAYTYZTUIMK-YZGWKJHDSA-N 454.495 1.972 0 1 JDAF O=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO 95905717 AIMSDYMBIWUTBJ-SESVDKBCSA-N 471.595 1.395 0 1 JDAF C[C@@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC(CF)CF)c1 96172697 ZLUPDDUHVPBKPQ-HNNXBMFYSA-N 460.499 1.806 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)CC=C[C@H]2C)cc1 253977530 NGMCECBPHRTPDZ-DFEOGRTESA-N 466.556 1.465 0 1 JDAF Cn1cc(S(N)(=O)=O)cc1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369442 IAZIVSOLMLBFAR-WIYYLYMNSA-N 460.439 1.856 0 1 JDAF C[C@]1(c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2c(F)cccc2C[C@H]2CCCN21 963108345 OVTGSEKUCINCEE-GBTKCEOBSA-N 459.514 1.288 0 1 JDAF CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc2N1c1ccn(C)n1 1857628936 KSNXWDGHPBZSBU-MRXNPFEDSA-N 486.558 1.117 0 1 JDAF OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O 13560338 MGCMVGTZTCDFSS-LSCFUAHRSA-N 453.318 1.493 0 1 JDAF N=C(N)c1ccc(C2=NO[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)NCCc3ccccc3)C2)cc1 13763215 CGZCMWYNCCDHNJ-QUCCMNQESA-N 465.510 1.172 0 1 JDAF COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@H]4C(=O)OC[C@@H]43)cc2OC)ccc1O 14723662 WXNHVUOGFJILRR-CZUVAGHNSA-N 476.478 1.752 0 1 JDAF biogenic CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)[nH]c2n(CCC)c1=O 26015457 OYDXYMNPRPFTKY-UHFFFAOYSA-N 476.603 1.603 0 1 JDAF CC(=O)Nc1nc(OC(c2ccccc2)c2ccccc2)c2ncn([C@H]3O[C@H](O)[C@@H](O)[C@H]3O)c2n1 49793205 ISGMTEKZLCNMQR-PNQHUFSXSA-N 477.477 1.522 0 1 JDAF COc1ccc2ncc(F)c(C[C@@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 68120744 JMEYLLQRMHKJHM-BJZITVGISA-N 482.516 1.711 0 1 JDAF O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ncc(Cl)cn2)CC1 73157383 RNNCHYJSLVOISV-UHFFFAOYSA-N 467.964 1.152 0 1 JDAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95856727 LLFXFQBUZWFJFF-SPYBWZPUSA-N 467.613 1.917 0 1 JDAF O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)c1ccc2c(c1)OCO2 95905804 JUBNXNDAZCZNER-MMOPVJDHSA-N 462.524 1.422 0 1 JDAF CCNc1nc(-c2ccc(S(=O)(=O)CCN3CCN(CC)CC3)cc2)cc2ncn(C)c(=O)c12 115626191 WVUGYSBDLFZIPV-UHFFFAOYSA-N 484.626 1.839 0 1 JDAF Cc1c([C@@H]2CN3CCN(C(=O)Nc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)ccc(F)c1C#N 219368119 VIPHUAQPAGKARO-JXFKEZNVSA-N 463.477 1.666 0 1 JDAF CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CO)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 221183128 CTJHDHSHKDIRDS-LHVDNMGUSA-N 483.609 1.053 0 1 JDAF CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H]1O 257375845 AGQLGMXLTFMOAP-SIDPMTKMSA-N 474.418 1.354 0 1 JDAF endogenous,in-man CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cncc(Cl)c2[nH]1 587223930 LFIWMXVWSGCNEY-OZVIIMIRSA-N 479.969 1.104 0 1 JDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)/C(=C\N(C)C)Oc1c2c(=O)n(C)c(=O)n1C 587772923 XSHZACGAGJNYBM-OGGPXISVSA-N 465.323 1.559 0 1 JDAF COCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(CCCNC(=O)OC)n1 1772581442 DVRWLTUXPBVVSV-OXJNMPFZSA-N 464.563 1.436 0 1 JDAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(S(=O)(=O)c3ccccc3)C[C@@H]21)C(C)C 199360403 LNDFMNKSJYVEJT-HZEGPAAWSA-N 464.632 1.422 0 3 JDAF COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)c4ccc(OC)cc4)CN32)cc1 12530452 YJDIQDQBCZNAPY-MZKRTTBSSA-N 480.565 1.472 0 1 JDAF biogenic CN(C)CCc1c(C(=O)NCc2ccccc2N)[nH]c2ccc(CCN3C(=O)CNC3=O)cc12 13557202 OGZUCJUPYNYOIH-UHFFFAOYSA-N 462.554 1.879 0 1 JDAF C[C@@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F 13775856 XMFIGYDGGPBWIU-MBNYWOFBSA-N 495.543 1.098 0 1 JDAF CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1 13821843 FDGUDBJYOFFZMI-HNNXBMFYSA-N 473.511 1.762 0 1 JDAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CSCCC(=O)N[C@@H](C)C(=O)N1 14960530 SZQXWWGPBYKSPP-PAXAMTNXSA-N 459.678 1.706 0 1 JDAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)ccc3c2=O)cc1 59728088 HZJBDSMAAFNHHL-OVCVCBDASA-N 472.446 1.218 0 1 JDAF CCCSc1nc(NCCc2cccc(OC)c2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 84710642 XAWWEKKQAZAGMV-QTQZEZTPSA-N 475.571 1.603 0 1 JDAF OC[C@H]1O[C@@H](Oc2n[nH]c(C3CC3)c2Cc2ccccc2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 95577285 MAAKWWYJBOXEMO-TXKDOCKMSA-N 482.533 1.636 0 1 JDAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)CN(C)C 95703122 QSTJYEKRIFXGIS-HMFYCAOWSA-N 490.626 1.537 0 1 JDAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)CN5CCOCC5)C[C@@H]34)cc2)c1 95871554 GPYFMRWYIFJGDJ-JCYRPKCISA-N 465.550 1.192 0 1 JDAF COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1 95901549 GQLDDSCVBIFPRR-RZNKLVQRSA-N 476.551 1.635 0 1 JDAF O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 100667959 JNAQYZUMZHXNRY-HVFKHUKCSA-N 478.018 1.641 0 1 JDAF O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 169296478 HTCSCVWVCUOGIF-SMOSDQRPSA-N 466.007 1.785 0 1 JDAF CON(C)C(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1 219517877 BTXSHFMCIJNYGH-QPEQYQDCSA-N 453.484 1.846 0 1 JDAF C[C@H](O)[C@]1(C2=CNc3nc(N)nc(O)c3N2)N[C@H](C)Cc2ccc(F)c(Br)c21 587793265 NCZYVCKDFVTUSU-PUERIAAYSA-N 451.300 2.155 0 1 JDAF CCOC(=O)[C@]1(C[C@H]2OCCc3ccccc32)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963222673 ZWXRIMVMZGYTTI-KSYXXAMZSA-N 464.522 1.630 0 1 JDAF Cc1c(O)ccc2c1[C@](C)(c1ccc(Br)c(S(N)(=O)=O)c1)N[C@H](C(=O)O)C2 963511046 SCWMXFOVHZZNGO-UGSOOPFHSA-N 455.330 1.973 0 1 JDAF CC(=O)O[C@@H]1[C@H]2OC(=O)[C@@](O)([C@@H]1OC(C)=O)[C@]1(C)CC[C@H]3C(=O)O[C@@H](c4ccoc4)C[C@@]3(C)[C@H]21 1857754530 OIRSVEFCDASWKD-LAVCFGSTSA-N 476.478 1.840 0 1 JDAF CC(=O)OC[C@H]1O[C@@H](Oc2ccc(CNC(C)C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2178320001 VXGLTZFMDHPHCE-OYTPZHDJSA-N 495.525 1.647 0 1 JDAF CCC=CCC=CCC=CCCCCCC(=O)OC[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356349066 REDDESGUVVWTMB-UIYVNIBZSA-N 486.602 1.516 0 1 JDAF CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CCC=CO4)[C@@H](O)[C@H]3O)c2c1O 2356365637 PHHMEFPDTDJGHH-CONUGEHTSA-N 490.461 1.341 0 1 JDAF COCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NCCN(C)C 2356824889 GZRWDZCBBLSUNZ-CRHADWJFSA-N 482.647 1.211 0 1 JDAF CCOC(=O)/C=c1\s/c(=C\c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NC[C@@H]1CCCO1 8829646 NEWSIJKERMBALI-SGZABVCCSA-N 496.585 1.539 0 3 JDAF COc1ccc(CCn2c(=O)[nH]c(O)c([C@H]3NCCc4cc(OC)c(OC)cc43)c2=O)cc1OC 20113987 ISWDAYCSAPTHED-QFIPXVFZSA-N 483.521 1.754 0 1 JDAF biogenic O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 25980902 VPEGTQZAIXKGNB-QXGSTGNESA-N 451.980 1.395 0 1 JDAF CC[C@@H](CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 26002865 UWJVCMUANRKMFF-XHDPSFHLSA-N 469.502 1.771 0 1 JDAF Cc1c(CNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12 26021778 HQUYUYFCWLLOEV-AWEZNQCLSA-N 453.459 1.158 0 1 JDAF CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21 29124588 DEPOMCMQHWCFLP-XIXRRVGJSA-N 452.471 1.681 0 1 JDAF O=C(O)CCCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O 29211323 YNOWLAGOASVJPR-ZDUSSCGKSA-N 461.334 1.623 0 1 JDAF C[C@H](N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC1CCCCCC1 43199502 MRGMRAOIBWYVCB-OHDRBYPESA-N 486.462 1.242 0 1 JDAF COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCc1cnnn1-c1ccccc1 66098521 RVLTYDVSTIJVSZ-IBGZPJMESA-N 495.561 1.839 0 1 JDAF CCN(CC)CCCNc1nc(NCC(C)(C)CNC(=O)C(N)=O)nc2cc(OC)c(OC)cc12 82119549 VQPYSMVBMBNJIG-UHFFFAOYSA-N 489.621 1.830 0 1 JDAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C 82235642 MVYKQMPARDRFIJ-CRAIPNDOSA-N 462.547 1.104 0 1 JDAF COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@H]1CO 95676496 VAIOXDFGBLKFCW-NSHGMRRFSA-N 482.505 1.643 0 1 JDAF COCCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cocn1 95880561 ISZPIKOOUPCTOR-KZKAQZJJSA-N 468.554 1.720 0 1 JDAF COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@H](CO)O1 95901487 YCZDHCVCWSKGTE-JJYQKYQYSA-N 483.565 1.896 0 1 JDAF O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(-c3cccnc3)nn2)O[C@@H]1CO)c1ccc(F)cc1 95905262 CZZTVBKTEJCOPG-HFSMHLIXSA-N 461.519 1.756 0 1 JDAF O=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO 95905750 BRMNLAXAAQSXOX-SESVDKBCSA-N 488.050 1.909 0 1 JDAF CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)c5cc(N)cnc5n4CC3)c(F)c2)C(=O)O1 96937690 XITFEQDZBGIPMO-HNNXBMFYSA-N 487.467 1.040 0 1 JDAF 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470.522 1.925 0 1 JDAF O=C(O)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1=O 25217807 QTLRLKFLNJVWQO-NEPJUHHUSA-N 485.440 1.698 0 1 JDAF biogenic COC(=O)[C@H](Cc1ccccc1)N[P@](=O)(OC)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F 26992494 ODAJHGVPTIECFH-NUFTUSRYSA-N 499.432 1.616 0 1 JDAF CNS(=O)(=O)c1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2 28530414 ACGXEHCYMVMMDU-XKCSPQBFSA-N 473.595 1.555 0 1 JDAF NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1cccc2ccccc12 29318654 MAJPCNYWGZBVHW-OALUTQOASA-N 469.519 1.174 0 1 JDAF CC(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 29545273 UTZMZAUKIWXFRK-UTUOFQBUSA-N 497.458 1.713 0 1 JDAF COc1ccc(C(=O)N[C@H]2[C@H](CO)O[C@@H](n3cnc4c(NC5CCCC5)ncnc43)[C@@H]2O)cc1 36273320 QEWGNGQUYQBUKO-MOKWFATOSA-N 468.514 1.239 0 1 JDAF COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(F)c1 39146172 ZLKDSPLZJLOTCV-PYPNTSRVSA-N 483.389 1.793 0 1 JDAF 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CCOC(=O)CN1CCN(c2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)CC1 82130056 XYKNSPPXSSWWEH-KRWDZBQOSA-N 486.573 1.413 0 1 JDAF COCC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCc1ccccn1)[C@@H]2CO 95881660 YNLXOCAZEKAELA-KAKDDGLXSA-N 488.544 1.363 0 1 JDAF COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccno4)cc3C(=O)N2C)O1 95892089 ANBXVIBTJIWFAY-WRWLIDTKSA-N 472.498 1.460 0 1 JDAF N[C@H](CC[P@@](=O)(Oc1ccccc1)O[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)C(=O)O 103233380 UGIVFGOGPNNHKZ-HMJJTBFXSA-N 464.411 1.889 0 1 JDAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C)cc1 194858234 KWMSDHOPCRPFOC-NUBNRSFISA-N 493.453 1.832 0 1 JDAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586957569 BRLWGSSQMXUFOD-IBGZPJMESA-N 466.541 1.053 0 1 JDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccco2)(c2c(N)n(C)c(=O)n(C)c2=O)N1 587755498 AEGNEQQBJYDFDH-CFMSYZGJSA-N 463.307 1.987 0 1 JDAF CN(C)S(=O)(=O)N1CCc2c(sc3ncn(CCc4cc(O)cc(O)c4)c(=O)c23)C1 1857581596 CUDUWXRDBHBSJZ-UHFFFAOYSA-N 450.542 1.276 0 1 JDAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)[C@H](O)C(=O)NCc1ccccc1 1857584193 WRDSLXQVNSZWEG-FUDKSRODSA-N 498.580 1.365 0 1 JDAF CO[C@H]1CCc2ccccc2[C@@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@H](O)C2)ncn1 1857587675 QPHSWYSKBXDWBT-WNXQOTDXSA-N 464.544 1.329 0 1 JDAF NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCN3CCOCC3)cc2-c2ccc(F)cc2)cc1 1857600735 OGDJDJVAGBBWDJ-UHFFFAOYSA-N 473.530 1.388 0 1 JDAF CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2Cl)C(=O)[C@@H]2C[C@H](O)CN23)cc1 2356290995 HLIUBOJCTCXYCO-UNMCSNQZSA-N 482.968 1.857 0 1 JDAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ccccc4OC(F)(F)F)[C@H](O)[C@H]3O2)cn1 2356295673 WUTHDMYRJZGCMM-WJLOEWIOSA-N 484.475 1.401 0 1 JDAF CC=C1[C@H](O)OC[C@]2(C(=O)O)[C@@H]1[C@H](C(C)C)[C@H](O)[C@@]13N(C)CC[C@@]21c1cccc(O)c1N3C 2356563379 ZWTKVKLDLQBSRB-FTFZCMPXSA-N 458.555 1.740 0 1 JDAF COC(=O)[C@H]1CN(Cc2cn(Cc3ccccc3)nn2)CCS(=O)(=O)N1Cc1ccc(F)cc1 96019618 GJSMXWAQQMZMFG-JOCHJYFZSA-N 487.557 1.655 0 3 JDAF CC(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 13762554 UTZMZAUKIWXFRK-SRVKXCTJSA-N 497.458 1.713 0 1 JDAF CCNCCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 26950667 WFCZBHDPCDYMGH-VWLOTQADSA-N 463.490 1.960 0 1 JDAF Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 28460930 CEPQCJFDTGQKDN-INIZCTEOSA-N 455.471 1.447 0 1 JDAF in-vitro O=C(NCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)N[C@@H]3CCCCNC3=O)cc2c1=O 49808159 RRNWQAVBVCSBQT-HXUWFJFHSA-N 468.535 1.405 0 1 JDAF COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@H]1CO 95676498 VAIOXDFGBLKFCW-GGPKGHCWSA-N 482.505 1.643 0 1 JDAF O=C(NCCN1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)C1CCCCC1 95878953 JLBCXJXDVQOVGL-ZXMXYHOLSA-N 470.614 1.521 0 1 JDAF COc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)cc1C(N)=O 96142613 RQLYZGHANNXMNO-XIKOKIGWSA-N 479.426 1.190 0 1 JDAF OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4C[C@@H]5CC[C@@H]4C5)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 100671362 VKGXZNCUSVFYLW-QTGLQHSASA-N 452.515 1.782 0 1 JDAF NCCOCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1 103243368 ZBYBDKHFLSHGBP-QNGOZBTKSA-N 498.536 1.741 0 1 JDAF in-vitro Cc1noc(C)c1-c1ccc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2c1 144132344 NHOMEGSTYJZAKQ-OAHLLOKOSA-N 472.570 1.059 0 1 JDAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1C[C@H]2C[C@H](N)[C@@H](C1)O2 169699541 GLRIPPXCCRYJBV-LJWDBELGSA-N 461.498 1.961 0 1 JDAF CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1 221366750 OZSJOLPUSFRIKC-AWEZNQCLSA-N 471.539 1.668 0 1 JDAF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO 255286585 ZAHCAJSTBYCUIW-LSQKOEQGSA-N 496.685 1.917 0 1 JDAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 299881798 ORDDORUEHTXMJA-YSZBQJHXSA-N 483.565 1.451 0 1 JDAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(S(N)(=O)=O)cc4[nH]3)cccc12 586942032 HAHDXSAIHHMFOU-UHFFFAOYSA-N 459.553 1.908 0 1 JDAF O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CC[C@@H](C(=O)O)C2)c1=O 1772639925 DGOARDWQEMRMPO-MRXNPFEDSA-N 468.897 1.913 0 1 JDAF Cc1c(Br)c(N2C[C@H](C(=O)O)CC2=O)c(Br)c(C)c1S(N)(=O)=O 1857597487 ZRFQIVCKYGECGJ-SSDOTTSWSA-N 470.139 1.913 0 1 JDAF CCCCOC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O 1911584395 OCOZNZYDJHAIDF-LYVDORBWSA-N 486.473 1.695 0 1 JDAF COc1ccc(Cl)c(C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccc3)CC2)c1 2356299136 YSOYHGVIOWUBMQ-GSPCLOLRSA-N 475.973 1.390 0 1 JDAF CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(C2CCCCC2)CC1 20284916 HHVPOEPOTODUTD-OAQYLSRUSA-N 478.615 1.911 0 3 JDAF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)C1=NO[C@H](CCCCNc2ccccn2)C1 13803583 VARGEGBPOJSISM-APWZRJJASA-N 489.554 1.357 0 1 JDAF CC(C)C[C@H](CS(=O)(=O)CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 28014498 VOGIMAGVXWTTGS-QZTJIDSGSA-N 454.545 1.818 0 1 JDAF CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ncnc3ccccc13)c(=O)n2C 38802883 RQJSFWGBWQTPHP-QGZVFWFLSA-N 474.569 1.782 0 1 JDAF COC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)c(C)nc2ccccc21 45372596 RAZYUXHSAABPKZ-FQEVSTJZSA-N 464.522 1.502 0 1 JDAF O=C(N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCCN1CCCC1=O)c1ccccc1 66077497 BZAHWOLJRGCHOB-FQEVSTJZSA-N 489.465 1.628 0 1 JDAF O=C(Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)C[C@H](Cc1ccccc1)N2)c1ccco1 82205360 MWIGPTGTEOQYJF-KRWDZBQOSA-N 463.494 1.515 0 1 JDAF CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)n2)c1 84632936 HLHAAFOKEXMVAS-GVHJEWLMSA-N 457.556 1.767 0 1 JDAF CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)N4CCOCC4)nn3c2)c1 84687804 FJZKJQJIGHGNOT-UHFFFAOYSA-N 459.532 1.732 0 1 JDAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O3)cc1 95711984 DDBBUVSULYVYCU-GCKMJXCFSA-N 477.583 1.869 0 1 JDAF O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 95906085 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NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1 1911581266 ODJZGQFXLXQHJA-UHFFFAOYSA-N 452.330 1.695 0 1 JDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)NCc3ccccc3)[C@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356304470 KNHXBUJWAMHPEI-GDXKHXNESA-N 457.502 1.617 0 1 JDAF CC(C)c1cc2c(cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@H](O)C(C)(C)[C@H]1CC2=O 2356398443 RRNMXUSVNRJJIR-RGZUVRRWSA-N 464.555 1.456 0 1 JDAF CC=C1[C@H](O)OC[C@]2(C(=O)O)[C@@H]1[C@H](C(C)C)[C@H](O)[C@@]13N(C)CC[C@]21c1cccc(O)c1N3C 2356563378 ZWTKVKLDLQBSRB-CNGXVOENSA-N 458.555 1.740 0 1 JDAF CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@@H]2C[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@](O)(CO)[C@@H]12 2356569770 RJHVTZAZDRWBJX-GGEUNONFSA-N 462.495 1.499 0 1 JDAF CCOC[C@]1(O)C(C(=O)O)=C2C[C@H]3CC[C@H](C)[C@@]24[C@@H]1C=C[C@@]1(CNC)CCN(C(=N)NC)C[C@]314 2356842148 MLHGMLOZIWRRIJ-IZFSNNSLSA-N 472.630 1.823 0 1 JDAF CSC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15958541 SDWVSIFDQKGCHO-RTBURBONSA-N 466.519 1.887 0 1 JDAF biogenic C[C@H](C[C@@H]1CNc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 27740710 ISZMJIOSOYNEIB-WQGACYEGSA-N 457.487 1.178 0 1 JDAF Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 36485883 JGYHOUPNWMLSRU-PZJWPPBQSA-N 456.524 1.494 0 1 JDAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CC[C@@H]2CCCN[C@@H]2C(=O)N[C@@H](C)C(=O)N1 38143433 BUMFQYLWEXXRJQ-ZTGOJTEQSA-N 496.718 1.731 0 1 JDAF CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O 39819563 JRMCISZDVLOTLR-FCEUIQTBSA-N 466.538 1.696 0 1 JDAF biogenic COc1ccc(-c2cc3c(nn2)c(NCC(=O)N(C)C)nc(=O)n3CCOCC(F)(F)F)cn1 73159468 ZWWZYUASXZMMIK-UHFFFAOYSA-N 481.435 1.336 0 1 JDAF N=C(N)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc(C(=N)N)c2)cc1 95564764 QGWKLCYPRYJTCK-OAQYLSRUSA-N 478.578 1.461 0 1 JDAF Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@@H](CNC(=O)CCCCCCC(N)=O)C3)c12 95755427 YTNLHFNCAZLERB-RTBURBONSA-N 475.615 1.494 0 1 JDAF CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1Cc1ccccc1F 95879748 DVPAXUFCHWGESC-LBVMUVSTSA-N 463.513 1.696 0 1 JDAF CCCSc1nc(N[C@@H]2C[C@H]2c2cccnc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 103225573 KXQBKDNWKZSZJY-ATDUKWRYSA-N 487.586 1.131 0 1 JDAF CN(C)C(=O)c1cccc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205026877 DHIPIIGMLFYTDK-SXGWCWSVSA-N 461.486 1.193 0 1 JDAF CN1CC2(C1)C(N)=N[C@](C)(c1cc(NC(=O)c3ncc(C#N)cc3C3CC3)ccc1F)CS2(=O)=O 214089351 ATGAHYDTJRUTBF-QHCPKHFHSA-N 496.568 1.907 0 1 JDAF CO[C@@H]1[CH][C@@H]2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](O)[C@@H]3[CH][C@H]4OCO[C@@H]4[C@H](OC)[C@H]3[C@@H]2[C@@H](OC)[C@@H]1OC 255287605 ZQNDRLFOJNEYNN-ZHHJXVCISA-N 484.586 1.267 0 1 JDAF C[C@]12CC(=O)[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 257526031 QTXWOOLAHRQMGZ-FPQSPVLMSA-N 480.554 1.055 0 1 JDAF endogenous,world C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 263614847 WSGAETMBDQLUOJ-JGQFTLOQSA-N 454.604 1.575 0 1 JDAF in-vitro CNS(=O)(=O)NCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586942992 UMVZUBLEGOATQJ-UHFFFAOYSA-N 482.505 1.040 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2ccc3c(c2[nH]1)CCCC3 587226993 WIABQVSVGUMXQE-WCJKSRRJSA-N 498.628 1.935 0 1 JDAF NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCO)[C@H]2c2ccc(Cl)cc2)cc1 1857613502 HEHPEFQHZKOOLK-PKOBYXMFSA-N 451.932 1.580 0 1 JDAF COC(=O)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3nc(=N)[nH][nH]3)CC2)C[C@@H]1C 1857760539 QMFQFIWQIFUCEU-KXBFYZLASA-N 461.998 1.630 0 1 JDAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1 2356286391 PYURMBDQBMCHGW-SBHAEUEKSA-N 491.061 1.941 0 1 JDAF COCCNC(=S)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccc2OC)CC1 2356298052 PJWMSBXFIIHYNA-NJYVYQBISA-N 461.676 1.638 0 1 JDAF C[C@H](C=CC[C@@](C)(O)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356580101 LEFIUHIPOCNVRD-BIVDEWFMSA-N 482.658 1.359 0 1 JDAF CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)C=CCCC=C[C@H](O)[C@@H](O)[C@H]1C 2356584319 BCGQJEGLKJUGLG-FZQXRJHXSA-N 491.581 1.508 0 1 JDAF CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)Nc2ccccc2C(=O)n2cc(c3c(O)cccc32)[C@H]1O 2356786623 AZYYTYFQPKSUJD-YUXAGFNASA-N 476.489 1.517 0 1 JDAF O=S(=O)(N[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F 36380426 GTNGQRRXRAEINQ-GFCCVEGCSA-N 460.480 1.478 0 3 JDAF O=C(NCC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCO)OCc1ccccc1 4500288 FZMQESAYSUMFTR-SFTDATJTSA-N 455.511 1.208 0 1 JDAF CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(OC)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O 13611550 ABUUWIZJEMSEFP-DHTGQPOCSA-N 488.932 1.138 0 1 JDAF NCCC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2Cl)cc1)C(=O)O 13728867 GLAMSLVXQNHCMA-HNNXBMFYSA-N 458.906 1.693 0 1 JDAF O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)C2CCCCC2)CCN1C(=O)NC1CCCCC1 25429675 UQKUDABEUJHPGT-PMACEKPBSA-N 461.607 1.517 0 1 JDAF biogenic 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483.440 1.818 0 1 JDAF Cc1cc(C)n(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1 142218840 ARWPVYIUYMPAFG-FTLABTOESA-N 482.472 1.660 0 1 JDAF C/C(=C\CO)CC[C@@H]1[C@@]2(C)CCC[C@](C)(CO)[C@@H]2[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)C[C@@]1(C)O 255279892 XBKVWPQLWPFSGL-FIFZISAZSA-N 472.619 1.105 0 1 JDAF CN1CCN(CCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)CC1 1911573403 XYSRFXJWVVBKGT-UHFFFAOYSA-N 472.553 1.705 0 1 JDAF CCCCCCC(=O)CCCCCCC=C[C@H](OC(C)=O)[C@H](O)[C@@H](O)C(N)(C(=O)O)C(=O)O 2356488710 XQQYBWNLFNBVHQ-SLFFLAALSA-N 473.563 1.943 0 1 JDAF O=C(O)C[C@H](O)C(=O)OCCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1 2356840765 MUHUKQLRTQRALX-WIEQDCTASA-N 460.476 1.737 0 1 JDAF C[C@@]12CC(=O)c3occc3[C@@H]1CC[C@@]13C[C@H]4C[C@H](O[C@]4(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C1)[C@H]32 2356851995 QLWPXZGDNPSROH-SRDUCJTBSA-N 490.549 1.120 0 1 JDAF CC1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)CC1 20754012 HJOSHLDSUQTKDK-UHFFFAOYSA-N 462.572 1.011 0 3 JDAF CC(C)N1C[C@H](C)n2c(c(O)c3c(=O)n(Cc4ccc(F)cc4)nc(N(C)S(C)(=O)=O)c32)C1=O 35985610 ITPCGSTZGSTIFB-ZDUSSCGKSA-N 491.545 1.912 0 1 JDAF in-vitro COC(=O)[C@H](C)N[P@](=O)(OC[C@]1(CO)C/C1=C\n1cnc2c(N)ncnc21)Oc1ccccc1 40743345 LQQPJDYUEDRRQU-BZEHVPBVSA-N 488.441 1.987 0 1 JDAF C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](CC[C@H]12)C3 70450917 PFTDKSUNRMVCKI-VMFBMPRASA-N 482.614 1.917 0 1 JDAF biogenic,in-vitro C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(C3=CCCC3)cc2C1=O 95699607 LHFSHOQFEKXBEF-MSYCTHLASA-N 486.613 1.660 0 1 JDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCCc1ccncc1 95885535 OVUDQQHNYVDCPI-ODAXIHTASA-N 468.554 1.972 0 1 JDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NC1CCC1 95886969 PXMCVQPFOBBESV-KVPLUYHFSA-N 456.536 1.183 0 1 JDAF COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1 95901253 SAPSBVSHXBQWAV-KLYAEHFASA-N 484.505 1.815 0 1 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CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(CO)[C@]3(O)[C@H](O)C[C@]21C 2356385648 TYYKBVXEZLMISD-IMYRAFSHSA-N 494.669 1.525 0 1 JDAF COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccn3)CC2)cc1 2356429032 HJNPCLHADJJTGU-YPAWHYETSA-N 485.654 1.901 0 1 JDAF COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)C2CCC2)C3=N1 13816903 KFDRGMSHHLYOBP-ULNAFTNLSA-N 453.495 1.148 0 3 JDAF CC(=O)OC[C@H]1O[C@@H](N2C(=O)N=C(O)[C@H]3C=C4CCCCC4=C[C@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5922713 XPDDKNZTDVIEIA-SRGVLPFFSA-N 476.482 1.955 0 1 JDAF 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 13151384 ZZHGKGQIPZGFLE-NKJPUMSYSA-N 486.562 1.139 0 1 JDAF COc1c(C)cnc(CN2C(=O)C[C@@]3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1C 14976790 AZUYWGBLJPEIRR-QFIPXVFZSA-N 457.870 1.989 0 1 JDAF CC(C)C[C@@H](NC(=O)[C@@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O 26748113 CLKQXEGDLZQTME-QNTHMWBDSA-N 486.521 1.733 0 1 JDAF CCCOc1ccc2c(c1)[C@H](Nc1ncnc3c1ncn3[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CCC2 36271872 KBFKVYVKGVMQFS-DZUSPJJXSA-N 455.515 1.716 0 1 JDAF CCN(CC)CCOC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)c3c(OC)cccc3OC)[C@@H]2SC1(C)C 40163340 HBOSVRMWGCNXAB-WFXMLNOXSA-N 479.599 1.750 0 1 JDAF biogenic COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)cc2)C(=O)O)cc(OC)c1O 49784300 BTQPTWPZTSYUPW-AHKCGJDQSA-N 462.407 1.183 0 1 JDAF O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccncc1 95675668 DSHMBJFFZMCEDJ-YZGWKJHDSA-N 451.520 1.157 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 95818654 FGOUEVIRJHPFDO-JBYIUTFZSA-N 473.574 1.633 0 1 JDAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)O2 95821680 IDOMJCFPTXQKSJ-QINHECLXSA-N 484.619 1.257 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)S(C)(=O)=O 95853112 WMAXTMTUHGJOAC-WHSLLNHNSA-N 490.582 1.445 0 1 JDAF O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1)N1CCOCC1 95902158 CJNJMLGGDUQPOS-HLPIXKIESA-N 488.562 1.731 0 1 JDAF CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@H]3CC[C@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@]312 104367913 CDCHBVSDWNDPOE-BIWUDVLGSA-N 498.484 1.040 0 1 JDAF in-man C[C@@H](O)C(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnc6[nH]ncc6c5)nc4c32)CC1 118522005 ZQVPQBARVVEJLR-CYBMUJFWSA-N 472.509 1.766 0 1 JDAF COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC2CC2)c1=O 148661212 YZTAXTATKZUZAA-UHFFFAOYSA-N 468.485 1.487 0 1 JDAF Cc1c([C@@H](C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O 168533598 JNXIDSMXBWTVGA-INIZCTEOSA-N 461.526 1.527 0 1 JDAF Cc1cccc(N[C@@]23c4ccc(C)cc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H]3OC[C@H]2O)c1 169360988 OXXATFDWFBDKRZ-DICKRSAZSA-N 466.534 1.461 0 1 JDAF CON/C(=N\c1ccc(F)c([C@]2(C)CS(=O)(=O)N(C)C(N)=N2)c1)c1ccc(Cl)cn1 209494694 GTXHZEUPZXDNFD-SFHVURJKSA-N 454.915 1.909 0 1 JDAF O=c1c2cc(Br)ccc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(=S)n1-c1ccccc1 254079959 VEEXGKNZCQXJBX-NLEPDTAZSA-N 495.351 1.257 0 1 JDAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@H](O)CC(=O)O)nc1-2 586887587 FYBVAXAZSBXOMD-LBPRGKRZSA-N 462.445 1.864 0 1 JDAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)s1 587024030 KUDOMOURSYIRKZ-UHFFFAOYSA-N 480.572 2.373 0 1 JDAF COC(=O)c1cc2nc(-c3nn(CC(=O)O)cc3I)[nH]c2cc1OC 587186552 ZAIMSHMKFITMLT-UHFFFAOYSA-N 456.196 1.911 0 1 JDAF CCn1nc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)ccc1=O 1772619990 VDCAXVPVBQTWQU-FQEVSTJZSA-N 466.538 1.795 0 1 JDAF CC(=CCO)CCC1=C(CO)C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@](C)(CO)CCC[C@@]12C 2356569766 RIVDBUKSLDURCK-AYFIDHIXSA-N 470.603 1.027 0 1 JDAF CC(C)[C@H](Cc1ccc2[nH]cc(OC(=O)[C@@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)c2c1)c1cccc(CO)c1 2356581458 WYRGOMSCDOGTFH-QLHUTOISSA-N 485.533 1.349 0 1 JDAF C[C@@]1([C@@H](O)CO)C=C2CC[C@@H]3[C@@](C)(CCC[C@@]3(C)CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2CC1 2356688485 BINZUKMAXBYQAN-ONTNEEOFSA-N 484.630 1.105 0 1 JDAF Cc1cn([C@@H]2C[C@@H](OC(=O)c3c[nH]c4cc(Br)c(O)cc34)[C@@H](CO)O2)c(=O)nc1O 2356793506 HIBHZDIEZIEQGS-OAGGEKHMSA-N 480.271 1.712 0 1 JDAF CC1=C(CCO[P@](=O)(O)OP(=O)(O)O)S[C@@H]([C@@H](O)C(C)C)N1Cc1cnc(C)[nH]c1=N 2356825073 HBPOSNQXCJAIPH-HOCLYGCPSA-N 498.435 1.937 0 1 JDAF COc1cc([C@@H]2Oc3cc(O)cc(OC)c3C=C2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O 2356843384 NLEMBTWZOYHVMI-MPHKFUCLSA-N 492.477 1.442 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1cccc(C(=O)O)c1 61945691 PSXRWHUTFZNORG-HMFYCAOWSA-N 473.574 1.633 0 3 JDAF O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)c1cccc(F)c1 5414553 NKRRMHFXAGWFAB-PMACEKPBSA-N 452.486 1.187 0 1 JDAF biogenic Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c4c3CCCC4)cnc2n1 27412619 NUNLGRUYHXNVGH-GOSISDBHSA-N 493.524 1.728 0 1 JDAF C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)C(C)(C)O 28822415 OOFLZIIXCQFQOK-HNNXBMFYSA-N 477.573 1.661 0 1 JDAF N#Cc1ccc(OCCN2C[C@@H]3CN(CCNS(=O)(=O)c4ccc(F)cc4)C[C@H](C2)O3)cc1 34631693 SYYICIIXCFHJDS-SZPZYZBQSA-N 474.558 1.440 0 1 JDAF COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1C[C@@H](NC(=O)C=C(C)C)CN1C(=O)C=C(C)C 35329040 XRQSRLQTPDMXPL-HJNYFJLDSA-N 485.581 1.914 0 1 JDAF biogenic O=C(C[C@@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NC1Cc2ccccc2C1 95675310 KTXYXNLRJUMWJA-JTAQYXEDSA-N 452.507 1.727 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4cccnc4)nn3)O[C@@H]2CO)cc1 95677901 AGCDJJGGWAFKHW-RCZSKKKRSA-N 457.556 1.926 0 1 JDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 95887162 VWRSVZSWDSMGOW-CLAROIROSA-N 457.502 1.677 0 1 JDAF COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCN(S(C)(=O)=O)CC4)n3)cc(C)n2)c1 205114928 LHJSWXWHODMKMX-UHFFFAOYSA-N 499.597 1.654 0 1 JDAF O=C(CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F)c1ccc(OCCF)nc1 210825541 DMJCOONYHOMYAA-ZOBUZTSGSA-N 497.449 1.988 0 1 JDAF CC(=O)O[C@H]1CC(C)(C)[C@]2(O)CC[C@H]3[C@H](C[C@@]4(O)OC(=O)C=C4[C@@]3(C)O)[C@@]2(C)[C@H]1OC(C)=O 238788993 VYCZHJIATCMHST-IQFSOSJPSA-N 466.527 1.370 0 1 JDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N[C@H]4CC[C@H](NC(=O)C5CCC5)CC4)nc23)N1 1772601849 BSNUVJBTCSOABH-HJGBLPHTSA-N 479.545 1.518 0 1 JDAF C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cc(F)cc2c(=O)n1-c1cnc(N)cn1 1772651477 RLNKQDRLHYGMSI-LURJTMIESA-N 460.836 1.817 0 1 JDAF COc1nc(=N[C@H]2CC[C@H](NS(=O)(=O)CCC(C)C)CC2)[nH]c2[nH]nc(N3CCOC[C@@H]3C)c12 1857562573 VZBBAPFIHSZTRP-ULQDDVLXSA-N 495.650 1.697 0 1 JDAF CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)C)C(C)C)C(C)C 13775842 ZMUXQSPYJHQGDH-TUUVXOQKSA-N 480.528 1.065 0 1 JDAF CN(C)c1ccc(C(=O)N2CCN(C(=O)c3cccs3)C[C@@H]2C(=O)N[C@@H]2CCCNC2=O)cc1 25430720 QYWQZAUUFNWEST-RTBURBONSA-N 483.594 1.176 0 1 JDAF biogenic O=CN(O)[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H](O)CO 26389098 UWWZSLPTPKEDCJ-DLBZAZTESA-N 465.402 1.721 0 1 JDAF COc1nc2c(N3CCN(CCNCc4ccc5c(n4)NC(=O)CO5)CC3)ccnc2cc1F 45193446 PNOKTTNWLOXNNF-UHFFFAOYSA-N 467.505 1.415 0 1 JDAF CC(C)[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN1CCNCC1 82082383 CHIVTMFHECQPMF-GOSISDBHSA-N 450.561 1.623 0 1 JDAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(C)C[C@@H]1C 95687300 UXKGTUVSNNFLJT-RZQQEMMASA-N 479.603 1.657 0 1 JDAF COCC(=O)N1CC2(CN(C(=O)c3ccccn3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95865952 GKHCGENFFNFKRC-HXUWFJFHSA-N 464.522 1.498 0 1 JDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cc(F)cc(F)c1 95885300 DSRRCACAQBOFPT-YUMYIRISSA-N 475.492 1.816 0 1 JDAF O=C(Cc1ccccn1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO 95907908 OMLBRAKSFMXGRQ-YSIASYRMSA-N 451.520 1.157 0 1 JDAF O=C(Cc1ccccn1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO 95907912 OMLBRAKSFMXGRQ-MISYRCLQSA-N 451.520 1.157 0 1 JDAF Cc1c(C(=O)NCCO)sc2ncnc(Nc3cccnc3O[C@H](C)CCNS(C)(=O)=O)c12 118823759 UWHOGNPPFFPUCZ-GFCCVEGCSA-N 494.599 1.567 0 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478.571 1.705 0 1 JDAF CN1C(=O)[C@H]2C[C@]3(O)c4ccccc4N4C(=O)C5(CC5)N(C[C@H]1c1nc5ccccc5c(=O)n12)[C@@H]43 2356409343 GKRURBWFDHPOHK-SLFHENPMSA-N 469.501 1.263 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NS(=O)(=O)c3cccs3)CN12)NCc1cccs1 2356869016 XHDHJVOPBAEJGU-SQWLQELKSA-N 468.626 1.126 0 1 JDAF O=C(Nc1cccc2cccnc12)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 61897903 AFAJWTRYOXSOHF-YNUHATHGSA-N 467.503 1.612 0 3 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccccc1C(=O)O 61945721 RPJWUJIMZSYYNK-HMFYCAOWSA-N 473.574 1.633 0 3 JDAF CC(C)C[C@H](NC(=O)[C@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O 10743284 UCZUESLZMSZZSQ-LNLFQRSKSA-N 495.665 1.759 0 1 JDAF Cn1c(Cc2nc3ccc(F)cc3[nH]2)nc2ccc(C(=O)N[C@H](CP(=O)(O)O)C(=O)O)cc21 13860234 MONOMEPHEGXJGU-OAHLLOKOSA-N 475.373 1.540 0 1 JDAF CSCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O 15959668 BSUTZRMEUIRFJE-IEBWSBKVSA-N 455.536 1.807 0 1 JDAF biogenic COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](O)C(C)C)C(C)C 27711710 PSHMHCYCCLTPFH-MLNNCEHLSA-N 491.629 1.576 0 1 JDAF Cc1ccccc1NC(=O)Cc1ccc(Nc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 28763988 GSNAEQKSRSPWCT-DHDULZGNSA-N 490.520 1.671 0 1 JDAF COc1cc2nc(N3CCCN(C(=O)C(N)=O)CC3)nc(NCc3cccs3)c2cc1OC 82118941 DWGHUIAFXBOARE-UHFFFAOYSA-N 470.555 1.845 0 1 JDAF CCc1ccccc1NC(=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 95555958 ZUAVYNGHCLODQP-QTQZEZTPSA-N 487.586 1.535 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O 95855488 PSOBHRQFTWDSLH-LLGFUMIMSA-N 498.646 1.078 0 1 JDAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]43)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 100667963 JNAQYZUMZHXNRY-LKTQXZJLSA-N 478.018 1.641 0 1 JDAF CCOCC[C@]1(Oc2ccc(Oc3ccc(C(=O)N(C)C)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101035074 UCAWMWVVLBTIHU-NTKDMRAZSA-N 469.494 1.278 0 1 JDAF C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 299878045 IGKRHUXRZVGXQX-VLCRHTCISA-N 453.539 1.442 0 1 JDAF CC[C@@H](C)C[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1O 685935966 UXCOEHGXGSWISO-QKIYIMIZSA-N 450.488 1.349 0 1 JDAF biogenic,in-vitro CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12C=COC2(C)C 961779111 ASEUYNUDYGXMRR-AOJNWGRGSA-N 463.534 1.896 0 1 JDAF CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)c2cc3c(cc21)OCO3 962899045 NZKRFFDBFLQRBI-CHEFSKHESA-N 497.479 1.710 0 1 JDAF COc1cccc(NC(=O)NC[C@@H]2O[C@H](Cc3cc(CN4CCNCC4)on3)CC[C@H]2O)c1 2356288155 XFPRMKPNRDLKOU-NNWRFLSQSA-N 459.547 1.361 0 1 JDAF COc1cc(O[C@@H]2C[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2c(c1OC)O[C@@H](c1ccccc1)CC2=O 2356368087 MGCSHBHAUBVWRG-DGCQZPMJSA-N 460.479 1.253 0 1 JDAF CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@@H]2C[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@](O)(CO)[C@@H]12 2356569773 RJHVTZAZDRWBJX-YWZIVJTLSA-N 462.495 1.499 0 1 JDAF CNS(=O)(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c1=O 3870911 MYFMPKCOIMRDDD-QGZVFWFLSA-N 488.488 1.664 0 1 JDAF CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)CO)OCC 4500119 QYIIIOLBCJTQBJ-WDSOQIARSA-N 456.476 1.936 0 1 JDAF O=C(O)[C@@H]1CCCN1C(=O)CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O 26473986 UGWBRAYXRQCGOJ-KURKYZTESA-N 475.498 1.213 0 1 JDAF CC(C)Oc1cccc2c1CCC[C@H]2Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271935 AMMWWJNVNONGRF-QUOGVRNCSA-N 455.515 1.715 0 1 JDAF CN(C)c1cccc(Oc2nnnn2[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)Cc4ccccc4)CO[C@@H]32)c1 36361609 RBWKQPASJUJNGI-DOIPELPJSA-N 486.554 1.358 0 1 JDAF biogenic N=C(N)c1ccc(CNC(=O)CCN2C(=O)[C@H](NC(=O)CCC(=O)O)CSc3ccccc32)cc1 42965039 XQFMBZRIUOBSRN-QGZVFWFLSA-N 497.577 1.465 0 1 JDAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN 82165119 DOFYBTTWLCRPCL-FGZHOGPDSA-N 487.645 1.812 0 1 JDAF COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O 95555714 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CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](CC(=O)O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C 238745253 JZMGYMVGOSBLPB-XWUOBKMESA-N 475.586 1.731 0 1 JDAF COC(=O)C(=O)C[C@]1(c2ccnn2C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922489 CYDAYPXAXLZAOR-CYFREDJKSA-N 465.462 1.893 0 1 JDAF COC(=O)[C@@H]1CC[C@@H]1[C@@H]1N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963699229 BHOUKAYCHRDWER-LILSUDLASA-N 452.507 1.959 0 1 JDAF O=C1[C@@H]2C[C@H](O)[C@@H](O)C[C@H]2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 1857766537 ISZRKPYLQLBFHP-QCFAMHMHSA-N 457.596 1.920 0 1 JDAF COc1cc([C@@H]2O[C@@H]3C=C([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)C=C[C@H]3O[C@@H]2CO)ccc1O 2356559033 VLGROHBNWZUINI-ILRRSGLJSA-N 484.457 1.499 0 1 JDAF CC(=O)O[C@@H]1C=C2C[C@@](C)(C(=O)[C@H](O)C3=C(C)[C@H](OC(C)=O)C[C@@H]1C3(C)C)[C@@H](O)C[C@H]2O 2356766391 CYDOOPFWDIWLOT-GXIOFEFHSA-N 450.528 1.604 0 1 JDAF Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCN3CCCC3=O)cc1CC2 9441666 DJPXZJBJNHQDBW-UHFFFAOYSA-N 453.543 1.915 0 1 JDAF Cc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2Oc2ccc3c(c2)OCO3)cc1 25220452 ABTYSDKUJGRKCI-LPWQTFTOSA-N 451.439 1.640 0 1 JDAF biogenic CC(=O)N(CCOc1ccccc1)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 26262495 MRCVJUCCOZRKEL-UHFFFAOYSA-N 454.570 1.882 0 1 JDAF CC(C)CCNC(=O)CNC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C 27213671 TZZAKFIUSWUKPG-NMMYMHLASA-N 484.682 1.734 0 1 JDAF O=C(NC[C@H]1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 34858134 SIWWPSYOQKLYLY-HNNXBMFYSA-N 469.519 1.882 0 1 JDAF O=C(Cn1c(=O)n2c3c(cccc31)NC(=O)C2)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 40874626 GBWOCGOAAVZWMQ-SANMLTNESA-N 480.484 1.778 0 1 JDAF N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O 58661066 MPJWFQWKCYBJIT-ROUUACIJSA-N 487.354 1.591 0 1 JDAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1C(=O)c1ccccc1F 95879407 PREJHYAJOQTFLQ-LBVMUVSTSA-N 491.523 1.775 0 1 JDAF COc1ccc(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)cc1 102993369 KRWQIFPTCNUAAI-JZTLMNBPSA-N 470.529 1.981 0 1 JDAF COc1cc(C(=O)N2CCOC[C@H]2Cc2cccc(-n3nccn3)c2)c(-n2nccn2)cc1OC 205636952 HJRBUDPCLJIXSQ-LJQANCHMSA-N 475.509 1.949 0 1 JDAF Cc1nccc2c(C(N)=O)nn(CC(=O)N3[C@H](C(=O)NC[C@H]4CC4(Cl)Cl)C[C@H]4C[C@H]43)c12 217759432 VDSFZBGJHQXJNL-OXHZDVMGSA-N 465.341 1.138 0 1 JDAF CNc1nc2ccc(F)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 218304299 MAKGGNQMSGBLFS-ZDUSSCGKSA-N 476.534 1.874 0 1 JDAF COc1cc2nc(N3CC[C@@H](NC(=O)c4cnccn4)C3)nc(NC[C@H](C)O)c2cc1OC 299878580 JHZVGPMLRPDRFU-UONOGXRCSA-N 453.503 1.238 0 1 JDAF NS(=O)(=O)c1ccc(-n2c(S)nc3c(I)cccc3c2=O)cc1 653794395 HRPSKYKWKISKFI-UHFFFAOYSA-N 459.290 1.926 0 1 JDAF C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cccc(OC(F)(F)F)c2)C1=O 1857568151 IPXQVLVLQYUQFO-GOSISDBHSA-N 471.413 1.883 0 1 JDAF N=c1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3C[C@H]4OCCO[C@@H]4C3)n2)c[nH]1 1857608342 YBSONZDEWIPQTP-HZPDHXFCSA-N 452.437 1.411 0 1 JDAF 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 2356295823 YMXHZUBWQQHFTO-SMYFESCOSA-N 455.458 1.360 0 1 JDAF NCCCNC(=O)C[C@@H](CCCCCCCCC(=O)O)N1CC(=O)N[C@@H](Cc2ccccc2)C1=O 2356843353 NKXAGYWOLHAYAM-YADHBBJMSA-N 488.629 1.985 0 1 JDAF CC(=O)Nc1ccc(OC[C@@H](O)CN2CCC(NC(=O)NC(=O)c3ccccc3)CC2)cc1 27984714 JDDXUXMRYCNLIC-NRFANRHFSA-N 454.527 1.989 0 1 JDAF COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCN(C)CC4)ccc3c2=O)c1 28641531 MGMRYGBXDGFGKI-UHFFFAOYSA-N 465.554 1.114 0 1 JDAF O=C1NC[C@@H](c2ccc(O)cc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 28827315 VBVQWORFXCWYDA-QFBILLFUSA-N 464.526 1.839 0 1 JDAF CC[C@@H](C)C[C@H]1C(=O)O[C@@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1O 38562683 UXCOEHGXGSWISO-OGGAVRHQSA-N 450.488 1.349 0 1 JDAF in-vitro CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@@H](N)C(=O)NCC(N)=O)cc3)cccc12 70718984 BRMHJVRZZQEFHO-LJQANCHMSA-N 470.551 1.145 0 1 JDAF CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N2CCNCC2)cs1 82071172 CQQOAWFDNMTDBB-GOSISDBHSA-N 491.639 1.566 0 1 JDAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O 82235686 WSFWYQOFBNROPI-IBGZPJMESA-N 476.574 1.495 0 1 JDAF O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NC1Cc2ccccc2C1 95675762 MSTFBRZSUKBDPT-MIZPHKNDSA-N 450.491 1.503 0 1 JDAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O3)cc1 95711986 DDBBUVSULYVYCU-MRUHUIDDSA-N 477.583 1.869 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H]2N1C(=O)C1CC1 95880772 SNFJQUMPDSZPFO-BLMSWNPPSA-N 491.544 1.827 0 1 JDAF CN(C)CCN(CCN(C)C)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1 103301319 ROJMKVHRMMSWGK-UHFFFAOYSA-N 489.642 1.397 0 1 JDAF CCOCCNC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1 205039978 CWPQGHAFRSFDTB-DHDCSXOGSA-N 481.538 1.979 0 1 JDAF Cc1ccc2c(C(N)=O)nn(CC(=O)N3[C@H](C(=O)NC[C@H]4CC4(Cl)Cl)C[C@H]4C[C@H]43)c2c1 210845268 AHMBQFAEEXFVTH-NCZKRNLISA-N 464.353 1.743 0 1 JDAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 586941207 RINZCDHGUGDQDG-MDWZMJQESA-N 476.580 1.983 0 1 JDAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)c1ccc(O)cn1 962044386 NTSNEBMUBABEAD-WCYRKSIYSA-N 488.544 1.742 0 1 JDAF CNC(=N)N1CC[C@]2(CNCCO)CC[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@]52C1 2356806108 AFBUNTLQGYKSCO-OYRGLWBHSA-N 490.645 1.019 0 1 JDAF CC(=O)c1ccc(N2C(=O)[C@@H]3CN(C(=O)CS(=O)(=O)c4ccccc4)CCN3C2=O)cc1 8295851 LKZNPEPOXIWIMF-IBGZPJMESA-N 455.492 1.343 0 1 JDAF biogenic O=C(O)C[C@@H](NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)n1)c1cccnc1 13441554 VYPOWHUOZSVSQJ-MRXNPFEDSA-N 482.522 1.922 0 1 JDAF CCN(C(=O)c1cccnc1C(=O)O)[C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 26579237 UVMKDTFIABSDLS-SKDRFNHKSA-N 473.554 1.258 0 1 JDAF CC(C)O[C@H]1[C@@H](CO)O[C@@H](n2c[n+](Cc3ccccc3)c3c(=O)[nH]c(N)nc32)[C@@H]1OC(C)C 28524378 CSGJJNJPLMSZSR-ITBLURSFSA-O 458.539 1.120 0 1 JDAF CC(C)Oc1ccc2c(c1)[C@@H](Nc1ncnc3c1ncn3[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CCC2 36272095 GYVDRITUWHYJRF-UNVOUTKZSA-N 455.515 1.715 0 1 JDAF CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@H]12 36414334 CHRCYXSEFJKYLY-YPIIOCQESA-N 497.549 1.277 0 1 JDAF CCCCNCC(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@H]2CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@]213 49763185 AZBQEDNRBPEONY-LOGPOTQBSA-N 459.539 1.654 0 1 JDAF CCOc1ccc(Cc2cc([C@]34OC[C@](COC(C)=O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 68267565 YSICZZVPFCEWEX-LKTXNROYSA-N 478.925 1.927 0 1 JDAF CNS(=O)(=O)c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1 95594160 QJRXICYDDVUZQW-UHFFFAOYSA-N 452.540 1.978 0 1 JDAF COc1ccc(NC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 95810277 OFOUXQSPHPQRAF-SVMVAKDDSA-N 488.589 1.975 0 1 JDAF CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 95889132 MJNZFKWHEZXXBN-ZTNFWEORSA-N 453.499 1.588 0 1 JDAF 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COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1 2356447637 YSJHWLBXTXCGBS-KDNZPTBGSA-N 488.445 1.657 0 1 JDAF CO[C@@]12CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C3[C@H](OC(C)=O)C[C@@]1(C)OC(C)=O)O2 2356524983 RYYSGTURNLKDPH-XYEHWOGUSA-N 452.456 1.856 0 1 JDAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)C[C@@H]1CCc2ccccc21 13589600 WDGWARWRMAFMHJ-ICSRJNTNSA-N 474.535 1.975 0 1 JDAF CC(C)(C)[C@H](NC(=O)OC1CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C 14949693 BUKGMBSBQLONCZ-BRFLTPSNSA-N 490.601 1.112 0 1 JDAF C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 16033069 DITRIBBCCIYTHU-CWFSZBLJSA-N 478.505 1.054 0 1 JDAF biogenic 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]1CC[C@@H]2O 40165258 GYNWSIBKBBWJJW-JRTXBCKMSA-N 468.587 1.667 0 1 JDAF endogenous,world COC(=O)Cn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82209751 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CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@@H]12 169370827 NKEKMFGQCZYHDW-QFZQZVGHSA-N 481.597 1.898 0 1 JDAF COc1cc([C@H](C)O)ccc1Oc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205028002 YVBORAIKRUEOME-IXIHQHOXSA-N 451.443 1.733 0 1 JDAF Cc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)cc1 253996384 ZQLZVPJNENBVOL-RGTRMTNCSA-N 463.625 1.855 0 1 JDAF Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccccc1CO[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](O)C1 299806009 OLWSMHJQKUAZRE-ZRXZBVFWSA-N 482.493 1.045 0 1 JDAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@@H](O)[C@H](O)C(=O)O)nc12 586884810 AUXGPBXLAOBABF-GJZGRUSLSA-N 464.417 1.013 0 1 JDAF CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586948514 HOVABSYZIAPINN-UHFFFAOYSA-N 450.542 1.546 0 1 JDAF CC[C@H](C)[C@@H]1NCCOC/C=C\CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O 1772609910 ICUABXYGFOEQSH-BLTSOROKSA-N 458.603 1.268 0 1 JDAF O=C(NC1CC1)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O 1857563704 AKLVJLLZBWQCQV-FVAGCKFDSA-N 458.950 1.642 0 1 JDAF CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OCCOC)C2)CN1C(=O)c1ccc(CN)c(OC)c1 1857593071 OBAPCSRNRUUGDW-GMAHTHKFSA-N 496.608 1.567 0 1 JDAF NC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O 1911585051 XWMQKSXJPOIISN-IOMROCGXSA-N 477.517 1.291 0 1 JDAF COc1ccc2ccc(=O)oc2c1-c1cc2cc(O[C@@H]3OC[C@](O)(CO)[C@@H]3O)c(O)cc2oc1=O 2356764906 WSLMGTKZKZGNCU-YFNKSVMNSA-N 484.413 1.100 0 1 JDAF Cc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C 61945934 BGKHIKCFNCIYGU-SBHAEUEKSA-N 493.630 1.432 0 3 JDAF COc1cc(C)c2cc(OCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)cc2c1C(C)C 28951379 YZJQYNMUSLMADM-ZXGKGEBGSA-N 450.528 1.784 0 1 JDAF CN1CCC(N2CCN(C(=O)Cn3cnc(NC(=O)c4ccc(Cl)s4)n3)CC2)CC1 43068322 TXAAJVJNTQKPMH-UHFFFAOYSA-N 451.984 1.484 0 1 JDAF CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCO)OCC 82197580 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N#Cc1c(N2CCN(c3ccccn3)CC2)nc2c(/C=C3\NC(=O)NC3=O)cnn2c1NC1CC1 205025235 JHWFYTUGBWIMQI-BOPFTXTBSA-N 470.497 1.077 0 1 JDAF N[C@@H]1CCN(C(=O)c2cc(-c3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)cs2)C1 205036546 VOORUZPHJGXVFC-VLLAWNLXSA-N 478.538 1.386 0 1 JDAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/OCCO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 219005475 SULQOVUHWPGAIV-RDOPTFLASA-N 465.930 1.847 0 1 JDAF COC(=O)c1ccnc2[nH]c(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)nc12 586955040 DGPXWSXOIFMBAB-UHFFFAOYSA-N 464.548 1.058 0 1 JDAF NS(=O)(=O)c1ccc(NC(=O)Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1 1857554059 ZIUYXSVLMAPJBA-UHFFFAOYSA-N 470.515 1.165 0 1 JDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)NC4CCCCC4)[C@@H](O)[C@@H]3O2)cc1 2356288667 IUARBWFUSQOVBB-ZYSLNFODSA-N 461.559 1.619 0 1 JDAF CNC(=N)N1CC[C@]2(CNCCO)CC[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@@]52C1 2356806107 AFBUNTLQGYKSCO-NABSLPQUSA-N 490.645 1.019 0 1 JDAF CC1=C[C@@]2(O)[C@@](O)(C(=O)[C@@H](C)CC[C@H]3OC(=O)C=C3C)[C@H]3[C@@H](C)CC[C@H]3[C@@H](C)[C@@]2(O)O[C@@H]1O 2356867448 WRYDGMDKRJKDJG-AFPRYKSVSA-N 464.555 1.601 0 1 JDAF CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)COc1ccccc1 61947151 DXVLHXAKYNXMQC-FLRRRYEYSA-N 493.560 1.271 0 3 JDAF CCc1cc(CCCSc2c(N)nc(N)nc2O)sc1C(=O)N[C@@H](CCC(=O)O)C(=O)O 13606140 YBDNVGJNYGPGFB-NSHDSACASA-N 483.572 1.743 0 1 JDAF COc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)OCO4)cc1 14645021 PUBATSIVPMFSBJ-UJTCYWEJSA-N 474.418 1.024 0 1 JDAF biogenic CC[C@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1 26258451 BRBJBKGSGUBGLP-OCCSQVGLSA-N 467.486 1.368 0 1 JDAF O=C(NC[C@@H](C(=O)O)S(=O)(=O)c1ccccc1)C1=NOC2(CCC(CNc3ncc[nH]3)CC2)C1 27300310 FXDNOSCPUWVWCC-TUAABQIMSA-N 489.554 1.570 0 1 JDAF O=C(CNS(=O)(=O)c1ccccc1)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1 28755832 XCGQZVNCVNGBEC-HXUWFJFHSA-N 459.572 1.359 0 1 JDAF CC(C)C[C@H](OC(=O)[C@H](NC(=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C 43074594 BPIJXLZPJMTFON-XMTFNYHQSA-N 458.596 1.948 0 1 JDAF biogenic COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@@H](CO)N(C(=O)NC2CCCC2)C3=N1 66123129 OCAYTNSHVYSXAH-PCKXHRCSSA-N 482.537 1.474 0 1 JDAF OCc1cc([C@H](O)CNCCc2ccc(CCNC[C@@H](O)c3ccc(O)c(CO)c3)cc2)ccc1O 73221986 OVXWFIABWDSTPU-VSGBNLITSA-N 496.604 1.814 0 1 JDAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N(C)C)O[C@H](CO)[C@H]2O3)cc1 95662493 GJVLYDQXVFQAHZ-DLBBVRJLSA-N 476.551 1.969 0 1 JDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)COC)[C@@H](C)CO2 95688467 LPUASZNJMDRPQZ-FTRWYGJKSA-N 465.547 1.251 0 1 JDAF COCCNC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1 95899885 RCBDNEMZFIPFEJ-LQOJQYNMSA-N 494.541 1.774 0 1 JDAF Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)CCN3CCCCC3)O[C@@H]2CO)c1 95906568 RJSZOELECFTMDZ-BAGYTPMASA-N 467.632 1.564 0 1 JDAF CC1=CCC[C@@H]2[C@@](C)(CC/C(=C/CO)CO)[C@H](C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]12C 95915002 IPBQETGWAMMJLT-RNUWJPKDSA-N 484.630 1.271 0 1 JDAF biogenic,in-vitro O=C1OCc2cc([C@H]3CN4CCN(C(=O)[C@@H]5CCc6cc(-n7cnnn7)ncc65)C[C@H]4CO3)ccc21 96921711 LWJLEEIEJFIXSK-CZTZKLFOSA-N 487.520 1.042 0 1 JDAF COC(=O)CN1CCC2=C(C1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2 101809953 WLKQTFJFKXDDMB-UHFFFAOYSA-N 488.566 1.523 0 1 JDAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1 117497696 KBULNAMTSRWGCU-HXUWFJFHSA-N 496.593 1.372 0 1 JDAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCCc2cccc(F)c2)c2ccccc21 148213657 JXWSOEHFWJRKJN-JXFKEZNVSA-N 452.490 2.000 0 1 JDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)Nc1ccccc1)C(C)C 209055022 QTCYNUCDNBZLFI-VDGAXYAQSA-N 452.559 1.910 0 1 JDAF C[C@H](O)CC(=O)O[C@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2OC(=O)C[C@H](C)O)[C@H]3C1)OCO5 238774404 WIFNDJVYPJELAR-BTRNBAPBSA-N 459.495 1.176 0 1 JDAF C/C(=C\CO)CC[C@@H]1[C@@]2(C)CCC[C@](C)(CO)[C@@H]2[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C[C@@]1(C)O 255279891 XBKVWPQLWPFSGL-BRWGKAQFSA-N 472.619 1.105 0 1 JDAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587224795 KGJZLMUDSDFOQF-KRWDZBQOSA-N 451.527 1.397 0 1 JDAF C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1 621431427 FYLLGJDPFHSLPC-BWAGFHJFSA-N 463.538 1.700 0 1 JDAF CN(CCCc1ccccc1)[C@@H]1CCc2ccccc2[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1 1857610351 URHVTJNXBSFSEC-DYWXMJRVSA-N 485.577 1.906 0 1 JDAF COC(=O)C1=C2Nc3ccccc3[C@]23[C@H](OC(C)=O)CN2CC[C@@H]4O[C@H](OC(C)=O)C[C@@]4(C1)[C@@H]23 2356385355 YDRXPBKVAGZRJC-LVQJYIFCSA-N 468.506 1.865 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)NC1CCCCC1 61945633 WMEBRZUCENJNIY-OPYAIIAOSA-N 464.611 1.777 0 3 JDAF O=C(c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12)N1CCOCC1 2913059 MIOKJPMARZRHBT-UHFFFAOYSA-N 468.535 1.790 0 1 JDAF OCc1ccccc1Sc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13782071 MHIZMOVQPBTCQK-FZGCSJHNSA-N 495.561 1.693 0 1 JDAF CNC(=O)C(F)(F)C(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O 13862595 LPYMJMNMSVGMAZ-LJQANCHMSA-N 497.502 1.479 0 1 JDAF 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 15958011 WZLGEVBVEBGHTO-YYULODDRSA-N 497.552 1.453 0 1 JDAF biogenic O=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1nn(Cc2cc(Cl)cc(Cl)c2)c2ccccc12 29127444 TUTIZQJRDZQKND-YXRUOGEQSA-N 483.304 1.348 0 1 JDAF C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@@H](O)CN)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@H](O)[C@H]1O 84687127 XGKCFDKWVQIEFV-FKGOVRTLSA-N 497.673 1.293 0 1 JDAF C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O 95535358 WMEKTAYUOQYTAQ-DZFGPLHGSA-N 451.523 1.537 0 1 JDAF O=C(NCc1ccccc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Cc1ccccn1 95879480 YJAUFJSERZNQPC-VFXZHPAVSA-N 458.518 1.293 0 1 JDAF CCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 95879493 UFPUCNVEQGHCTD-NEKRIBJYSA-N 453.539 1.366 0 1 JDAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@H]2CCCN(c3ccccn3)C2)c2ccccc21 205050569 HXGOMOHWJXVKKF-FIKGOQFSSA-N 490.568 1.682 0 1 JDAF CS(=O)(=O)C1(c2nc(-c3cncc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1 218164551 LRQFOUJYGHOBHM-AWEZNQCLSA-N 471.539 1.668 0 1 JDAF CC(=O)N[C@H](Cc1c(C)[nH]c2ccc(Cl)cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O 299825508 CZQKUGJKXSXNIZ-FCHUYYIVSA-N 497.983 1.506 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2c(C)nc(C)cc2[nH]1 587223288 KGWIYQKPDMIOKO-VKJFTORMSA-N 473.578 1.068 0 1 JDAF CC(C)CN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@H]1N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 618016466 QKNQFQKXVKOPPC-BJLQDIEVSA-N 469.417 1.832 0 1 JDAF Nc1oc2ccc(Br)cc2c(=O)c1[C@@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963215638 MPAOZALUNIWLON-GDZNZVCISA-N 484.310 1.708 0 1 JDAF [C-]#[N+]c1ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)cc1OC 1772635824 YERTXUWVBDRVGJ-NQIIRXRSSA-N 460.498 1.443 0 1 JDAF CN(CCc1ccccn1)[C@@H]1[C@H](CNC(=O)c2ccc(C(F)(F)F)cc2)O[C@@H](CO)[C@@H]1O 2356300715 NEVADOILGRUXIQ-HAGHYFMRSA-N 453.461 1.494 0 1 JDAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2nc3ccccc3n2C)N1C 2356871532 YBTFAKOVRMJNQH-ZHJWVTAZSA-N 482.629 1.364 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCc2cnnn2CCCC1=O 61946134 MESWQEBVROHANN-XQBPLPMBSA-N 457.575 1.504 0 3 JDAF CN1CCN([C@@H]2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1 96020942 KHNZDICIINRGLZ-GOSISDBHSA-N 458.510 1.107 0 3 JDAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1 5957678 DPOMBQSFXWJVJW-PMACEKPBSA-N 469.542 1.445 0 1 JDAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)C4CCNCC4)C[C@H]2C(=O)N3)c(OC)c1 25207369 QUDXLGFILMHVII-QFIPXVFZSA-N 478.549 1.976 0 1 JDAF biogenic Cn1c(N2CCN(C[C@H](O)COc3ccc(NS(C)(=O)=O)cc3)CC2)nc2ccccc21 26969273 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CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@@](C)([C@H](O)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC3=CC[C@H]12 2356455527 XTNGWYOZSRJULE-HRUDGWHJSA-N 482.614 1.312 0 1 JDAF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](OC(C)=O)C=C3C[C@@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]3O 2356600440 MCBDWRXWEHGLRG-JAXBRLCFSA-N 464.555 1.994 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1ccccc1 61945871 VVYGNONDBDDRFX-OPYAIIAOSA-N 459.547 1.933 0 3 JDAF O=C1NC[C@@H](CCCCN2CCN(CC3CCCCC3)C(=O)C2=O)N(Cc2ccccc2)C1=O 95570288 LLQXGOADKSXCLT-JOCHJYFZSA-N 468.598 1.935 0 3 JDAF N=C(N)c1ccc(C2=NO[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5)C2)cc1 13763232 ORUVMYFFAUIEFT-BPFKUVPWSA-N 495.580 1.754 0 1 JDAF CC(C)CCn1ccc(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O 29053944 HRDHJAFXFAPHPG-UHFFFAOYSA-N 454.530 1.533 0 1 JDAF CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC)cc(N2CCCCS2(=O)=O)c1 40953514 RGVHPEANFGTPJD-XZOQPEGZSA-N 474.627 1.970 0 1 JDAF CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCn4cccn4)nn3c2)c1 84712167 KFYHKGHTVWFWKP-UHFFFAOYSA-N 483.558 1.886 0 1 JDAF CCCCC[C@@H](O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)C/C=C\CCCCCCCC(=O)O 95626189 ZWDYIYOIBZOENK-YZGJGUBNSA-N 490.590 1.967 0 1 JDAF in-man O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NCc4ccccc4N4CCOCC4)nc23)N1 205035430 YIDXIGSEVJJZSJ-WQRHYEAKSA-N 474.525 1.933 0 1 JDAF CC[C@@H]1c2c(O)nc(N)nc2NC[C@H]1CCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 261102003 GOKSNIJPDRLOBQ-OWCLPIDISA-N 471.514 1.980 0 1 JDAF CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 263614494 LJVATEUJGAWSPM-DKFDWSOISA-N 486.602 1.516 0 1 JDAF in-vitro C/C=C(/C)C(=O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H]1O 473151213 ODTBYXFKNHAVFE-ZFHFWOHCSA-N 468.499 1.288 0 1 JDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](C(=O)O)Nc3c2c(=O)n(C)c(=O)n3C)N1 587799446 XDUDQCWYSRTGQZ-PSJAJJEDSA-N 467.295 1.032 0 1 JDAF CC(=O)N[C@@H]1CCCN(Cc2cc3nc(-c4cnc(=N)[nH]c4)nc(N4CCOCC4)c3s2)C1 1857549327 MKARVNWOPXYKKW-MRXNPFEDSA-N 468.587 1.498 0 1 JDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)NC4CCCCC4)[C@H](O)[C@@H]3O2)cc1 2356288666 IUARBWFUSQOVBB-PTLNGURQSA-N 461.559 1.619 0 1 JDAF CC[C@H](C)[C@H](O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N1C(=O)C=C(OC)[C@H]1C(C)C)C(C)C 2356377668 IFLAJHXMNZWVBG-FNCFORQESA-N 465.591 1.449 0 1 JDAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2C)cc1OC 2356683817 DUHDMAHFHFFRKH-DSFDZQMPSA-N 476.434 1.300 0 1 JDAF CC[C@H](C)CCC=CC(=O)N[C@@H]1CCCNC(=O)[C@H]([C@H](C)CC)NC(=O)C(=O)[C@@H](C)NC1=O 2356787529 VABXDMBWWDFQRS-ZIVNCQHPSA-N 464.607 1.368 0 1 JDAF CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 1125454 UWZVEZQKYZYGLT-LCPUNJGISA-N 489.509 1.849 0 3 JDAF COC(=O)c1ccc([C@H](c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N2CCOCC2)cc1 25778075 BGKUSLFKKXJYIO-OAQYLSRUSA-N 464.522 1.386 0 3 JDAF CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@@H]4C[C@@H]4c4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O 13611563 VAIQCVDAELUCHP-YJNRRCLHSA-N 454.918 1.477 0 1 JDAF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C(=O)[C@H](C)C[C@H](O)C[C@](C)(O)[C@@H]2OC(=O)C(C)C 14761729 WOJZAWJFEPVGSB-DCBBCSRCSA-N 454.516 1.331 0 1 JDAF biogenic COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)[C@@H]4CSCN4)C[C@H]2C(=O)N3)cc1 25207299 REKXSERPCPKNDR-PMACEKPBSA-N 452.536 1.630 0 1 JDAF biogenic C[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO 42852476 SLZPIGPCASURLO-HTOWHDALSA-N 452.632 1.854 0 1 JDAF CCCOCCn1c(=O)nc(NCCN2CCOCC2)c2nnc(-c3ccc(OC)nc3)cc21 73196266 QSQABPYUTGVXQA-UHFFFAOYSA-N 469.546 1.428 0 1 JDAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)Cc3ccccc3OC)C2)c1 82213812 DNNPOOWTMAWTLC-BULFRSBZSA-N 456.539 1.930 0 1 JDAF COc1ccc(-c2c(O)ccn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2=O)cc1 95558590 JPIFLWAPXIYWSI-KTDPBYDISA-N 475.450 1.553 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCCC3)[C@H]2N1C(=O)c1cnccn1 95665842 HKXAONKJUMYOEK-OPZPPRKPSA-N 463.538 1.534 0 1 JDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCc1ccncn1 95887443 DCLGJFWUMIZFMI-MXEMCNAFSA-N 455.515 1.324 0 1 JDAF O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2)C1CCOCC1 95899413 SUVQEUCUGQDKDG-GBPFJNKXSA-N 460.527 1.295 0 1 JDAF Cc1ccc(S(=O)(=O)N2C[C@]2(C)CO[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)cc1 103285707 MXZUFHLNJZPPKM-PPSUHNHXSA-N 491.562 1.336 0 1 JDAF CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(N=O)[C@@H](c2cccnc2)[C@@H](C(=O)OCC)S1(=O)=O 169306971 UKDGKOJTJWRKER-XSLAGTTESA-N 462.484 1.534 0 1 JDAF CC(=O)O[C@@H]1O[C@H](COC(=O)/C=C\c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 238785393 NAGOYUWGLIDMHP-UFMJZMGUSA-N 478.450 1.326 0 1 JDAF O=C(c1ccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2c1)N1CCN(CCO)CC1 587163875 MIMBNRBVMVNTLC-UHFFFAOYSA-N 478.528 1.730 0 1 JDAF COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1C 1772582336 DQPWFIBTSMKRCH-WMZOPIPTSA-N 474.514 1.894 0 1 JDAF COCc1cc2cnc(N(c3ccccn3)N3CCN[C@@H](O)C3)nc2n(C2CCCC2)c1=O 1772629851 SEORBQYRVPQTOJ-FQEVSTJZSA-N 451.531 1.725 0 1 JDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4Cc5ccccc5C4)[C@@H](O)[C@H]3O2)cc1 2356295210 UOFJGKUEDQNQDO-RKCYMAHVSA-N 452.551 1.744 0 1 JDAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3)CN12 2356804395 ACFKBYFXGVUIGA-ZGXWSNOMSA-N 477.993 1.820 0 1 JDAF CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1 8653917 FGFWQPZGEWWOSN-UHFFFAOYSA-N 493.520 1.425 0 3 JDAF CC(C)[C@@H](C(=O)O)N(Cc1cccc(CN([C@H](C(=O)O)C(C)C)S(C)(=O)=O)c1)S(C)(=O)=O 12472527 BXPHEHKWKPUDGF-ROUUACIJSA-N 492.616 1.428 0 3 JDAF COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 61947141 PIONJOYPQDYWOX-ZBNTXBBCSA-N 485.562 1.109 0 3 JDAF 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CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4[nH]cnc4c3)[C@H]21)C(C)(C)C 40865455 HBIHHTINCMTJSZ-MXUFIIGOSA-N 468.602 1.811 0 1 JDAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95727195 DVWROAQAJVOZJI-QINHECLXSA-N 478.571 1.017 0 1 JDAF CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCN3CCCC3)O[C@@H]1CO2 95891537 NDNJGQFKJDICMY-CZTZKLFOSA-N 487.601 1.811 0 1 JDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC(F)(F)F)O[C@H]1CO2 95892118 ZBFSFSXWOVOQPO-UNEWFSDZSA-N 473.448 1.721 0 1 JDAF CNCCN[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 96900994 OIEBHHGZXVJHDF-QWIYEXKTSA-N 456.495 1.923 0 1 JDAF CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@H](O)CNC(=O)N(C)C)cc2ccccc21 101531604 HXHSEMKNPJFRKH-PLACYPQZSA-N 483.613 1.940 0 1 JDAF CCOC(=O)N1CCN(C(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc(OC)c3ccccc3n2)CC1 136080066 JBJFNWSFEDMGRM-FQEVSTJZSA-N 480.525 1.608 0 1 JDAF CC1=CC(=O)O[C@H]1C[C@]1(C)[C@@H](C)CC[C@@]2(C)C(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)=CCC[C@H]21 238734642 ISZGRWPIETVFDK-DXSZCBAQSA-N 494.581 1.370 0 1 JDAF O=C(CCc1nc(-c2ccc(O)cc2)c(-c2ccccc2)o1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 299853165 GQCBWWAUYHUJOD-MJRVOHGCSA-N 485.445 1.082 0 1 JDAF CC[C@@]1(c2cnc(NC(N)=S)nc2O)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962643963 SOEQXBPUVJCJBJ-BTDLBPIBSA-N 457.434 1.989 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCc2cnnn2CCCC1=O 61945710 WMEBRZUCENJNIY-LQWHRVPQSA-N 464.611 1.777 0 3 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1 61945902 KYGBGAWZQIYPEA-FIKGOQFSSA-N 497.593 1.262 0 3 JDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Cc1ccccc1 95857467 GMDADKPJAYHJFG-NNMXDRDESA-N 457.575 1.504 0 3 JDAF C[C@H](c1nc2ccccc2[nH]1)c1nc2cccc(C(=O)N[C@@H](CP(=O)(O)O)C(=O)O)c2n1C 13860222 FESQCMADYYULGP-BZNIZROVSA-N 471.410 1.962 0 1 JDAF CS(=O)(=O)Nc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2CO)cc1 29405150 JNEFSQARWYKUMH-UHFFFAOYSA-N 472.495 1.988 0 1 JDAF CN[C@@H](C)C(=O)N[C@H]1CN(C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O 40862896 LTSMFEKJLOPVQW-UQAQOTMJSA-N 491.636 1.680 0 1 JDAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1CCN1CCOCC1)[C@H](c1ccccc1)CN2 82208628 PZELPSJFYHNOLC-NRFANRHFSA-N 463.538 1.675 0 1 JDAF O=C(NCC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCO)OCc1ccccc1 82209664 GNUOOHYGNPWUPT-LEWJYISDSA-N 461.559 1.588 0 1 JDAF CS(=O)(=O)N1CCN([C@@H](C[C@H]2CCCCO2)C(=O)Nc2ncc(Cl)s2)C(=O)C1 95601581 LMCYTIYYHZPGCK-NEPJUHHUSA-N 450.970 1.167 0 1 JDAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CN1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95708660 OUZGQQPEINOYDE-BRNXWOSYSA-N 495.642 1.279 0 1 JDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CN(S(C)(=O)=O)C1 95793847 UHBYLDNRJZVMAS-LJQANCHMSA-N 470.551 1.284 0 1 JDAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O2 95834433 IDOMJCFPTXQKSJ-YRNRMSPPSA-N 484.619 1.257 0 1 JDAF O=S(=O)(c1ccc2nc(-c3nccnc3I)[nH]c2c1)N1CCOCC1 587186900 YOWKDBRAVXSDBD-UHFFFAOYSA-N 471.280 1.645 0 1 JDAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(=O)O 587217861 DVXRKZPAXJTYKV-IUCAKERBSA-N 481.225 1.648 0 1 JDAF COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNCCN4CCOCC4)nn3)ccc2O)c1 653700761 ZBOPHDZZTUHFKJ-UHFFFAOYSA-N 480.525 1.434 0 1 JDAF COc1ccc(CNC(=O)N2CCN(CCn3c(=O)ccc4ncc(OC)cc43)CC2)cc1 653808137 WGGNCESKTDNZOZ-UHFFFAOYSA-N 451.527 1.941 0 1 JDAF CS(=O)(=O)NC(=O)CCCC=CC[C@@H]1C(=O)C[C@H](O)[C@H]1C=C[C@H](O)COc1ccccc1 2356343715 UQZVCDCIMBLVNR-UTYWTXRGSA-N 465.568 1.741 0 1 JDAF CN(C)c1cccc(Oc2nnnn2[C@@H]2CO[C@@H]3[C@H](NC(=O)Cc4cccs4)CO[C@@H]32)c1 2356811056 BDRQDKPGEGWTDX-HNBVOPMISA-N 456.528 1.659 0 1 JDAF COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccccn3)N2C)cc1 2356813576 CIDRKNHVVVYGEV-BKULYWANSA-N 451.571 1.560 0 1 JDAF O=C1N(C[C@H]2C[C@H]2CO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1C[C@@H]1C[C@@H]1CO 14907447 HSLUVHJCBOAUDF-MBXWITQKSA-N 494.632 1.925 0 1 JDAF CC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H]1CCCCN(C)CCCCCNC1=O)P(=O)(O)O 26575927 MRSFIXXIBYAAQD-GUDVDZBRSA-N 462.572 1.792 0 1 JDAF COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4C(=O)OC[C@@H]43)cc2OC)ccc1O 28635200 WXNHVUOGFJILRR-OAHYMWEZSA-N 476.478 1.752 0 1 JDAF Cc1ccc(S(=O)(=O)n2ccc(CN3CCN(c4ccc(Cl)nn4)CC3)c(O)c2=O)cc1 38911329 WKOHXGUFCXFRQQ-UHFFFAOYSA-N 475.958 1.865 0 1 JDAF CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CN 39091380 XXJHZERDDCOFPK-FCRIMTMASA-N 491.636 1.843 0 1 JDAF in-vitro Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCN(S(C)(=O)=O)CC3)ns2)n1 64528271 ONYIWGBSXPBLPW-UHFFFAOYSA-N 473.588 1.705 0 1 JDAF OCc1cc([C@@H](O)CNC[C@H]2CCC[C@@H](CNC[C@H](O)c3ccc(O)c(CO)c3)C2)ccc1O 73221052 JDVXXNISWDJRQP-PERMLSPLSA-N 474.598 1.835 0 1 JDAF CCSc1nc(NCCc2ccc(OC)cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 84709362 LXDVHIFADXPBMH-WVSUBDOOSA-N 461.544 1.213 0 1 JDAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@@H](O)C(=O)NC(C)C 84758423 JBXGXFIDJHLPHK-IVAOSVALSA-N 490.601 1.224 0 1 JDAF O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1cccc(F)c1 95571315 QVTKMFMWLBKLHF-PBEJRMEISA-N 461.519 1.756 0 1 JDAF Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C2=O 95854003 QUPXTDYPSBUJKS-BIENJYKASA-N 480.587 1.874 0 1 JDAF O=C(NC1CCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1C(=O)NC1CCCC1 95880220 GHSAVGZCPYWFKM-RLBLXZPPSA-N 492.580 1.590 0 1 JDAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(=O)C1CC1)N1CCOCC1 95880234 DNTRMYHLOUPMTC-QQUTXWOLSA-N 481.524 1.413 0 1 JDAF O=S(=O)(NCCN1C[C@@H]2CN(CCc3cccc(F)c3)C[C@H](C1)O2)c1ccc(F)cc1 141840305 RHPKWJAZEUNVLN-OYRHEFFESA-N 451.539 1.871 0 1 JDAF O=C1CC2(CCCC2)CC(=O)N1CC[C@H](O)CN1CCN(C2=N[S@](=O)c3ccccc32)CC1 253635928 HJBLKQUPVXWSNS-RTHCMUBDSA-N 472.611 1.547 0 1 JDAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(O)ncnc3[nH]2)cc1 586932665 IPPPLQHNLJOXBY-UHFFFAOYSA-N 452.452 1.803 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cccc(-n5cnnn5)n4)C[C@@H]3CO2)c1C 1772571990 HQPPJPIWIUAXTM-YLJYHZDGSA-N 462.489 1.882 0 1 JDAF O=C(COc1ccccc1OCCN1CCOCC1)NC[C@H](O)CN1CCc2ccccc2C1 1772621492 BXNXEQIJKQNNBX-QHCPKHFHSA-N 469.582 1.312 0 1 JDAF CNC(=N)N1C=C[C@H](CNCCO)[C@@]23[C@H]4CC[C@@](C)(CC[C@H]12)[C@]31C[C@](O)(COC)C(C(=O)O)=C1C4 2356373186 UDVSORZJPKKUNH-WNZBKLMOSA-N 488.629 1.286 0 1 JDAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](C)[C@@H]4O)cc3o2)cc1O 2356415738 UUDFVIVHWVHNHP-CLDFEGDDSA-N 460.435 1.334 0 1 JDAF CC[C@H](C)C[C@@H]1NC(=O)C(=O)[C@@H](C)NC(=O)[C@H](NC(=O)C=CCCC(C)C)CCCNC1=O 2356443501 NUXKGEGXALHGMQ-MANSERQUSA-N 464.607 1.368 0 1 JDAF CNC(=N)N[C@H](CCCC(=O)[C@H](CCO)C(=O)CCc1ccc(O)c(OC)c1)CCN1C=CNC1 2356870628 XTGMFKCMAZMFJN-UXHICEINSA-N 489.617 1.477 0 1 JDAF CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)C1CCCCC1 61947153 HSKNMWLUKFAGNK-SBZFUYPRSA-N 469.582 1.773 0 3 JDAF CCCC(=O)N1CC2(C1)CN(C(=O)CN1CCOCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95865654 STHCGKHSJOTXRE-OAQYLSRUSA-N 484.597 1.275 0 3 JDAF N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)CCCC2)cn1 16051780 OYDOPLZDDBTLCK-LJQANCHMSA-N 472.590 1.424 0 1 JDAF in-vitro O=C(O)c1cccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)[C@@H](c2ccccc2)CN3)c1 82209234 KXFZFWYTHWAJDT-HXUWFJFHSA-N 489.532 1.958 0 1 JDAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN 82235266 OTEABBKFPUPICP-RTWAWAEBSA-N 459.591 1.196 0 1 JDAF COc1ccc([C@H]2N(C(C)=O)N=C3N2N=C(Cc2ccccc2)C(=O)N3N(C(C)=O)C(C)=O)cc1 84597008 PSWTUSJUNBPADV-QFIPXVFZSA-N 476.493 1.880 0 1 JDAF COC(=O)c1cn(CCCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)nn1 95784888 UVNZQWWEHSADFD-FQEVSTJZSA-N 485.566 1.469 0 1 JDAF CCOC(=O)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N(CCCCCCO)[C@H]3C(=O)NCc1ccccc1 95798297 ULWZMUXXPDIJGK-AIBHGQCCSA-N 456.539 1.569 0 1 JDAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95821221 BSVDSSJFUCOKCC-MCFFVMPBSA-N 479.574 1.995 0 1 JDAF CCCN1[C@@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCOC 95880192 DNAHUAGUUYONDK-CJTFWIGWSA-N 496.608 1.353 0 1 JDAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCc2ccccc2C1 95907078 IFERBHCAULHXKI-BAGYTPMASA-N 460.527 1.764 0 1 JDAF CC(=O)OCCSC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 96888309 SPKWADBNMVIQSA-WVSUBDOOSA-N 477.499 1.136 0 1 JDAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC(=O)OC)N(C(=O)c3coc4ccccc34)C2)n(CC)n1 103239492 NBRXGGPTJLDUHI-APWZRJJASA-N 495.536 1.514 0 1 JDAF O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CN(C(=O)C1CC1)C2 103265049 BJSHLUITJJICLZ-UHFFFAOYSA-N 479.411 1.688 0 1 JDAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@@](O)(Cn3cccn3)C2)CC1 117621297 LXMBLZRRJIEYIM-KGVIQGDOSA-N 473.603 1.616 0 1 JDAF CCOC[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O 238752543 PZNIBXKWESNOBG-GREZWTNBSA-N 494.581 1.614 0 1 JDAF CCOC(=O)CCOCCCOCCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587567174 FQXIRQGLQJSMEI-UHFFFAOYSA-N 476.574 1.232 0 1 JDAF Cc1ccnc(SCCCN2[C@@H]3C(=O)NC(=O)N(C)[C@@H]3N[C@H]2N2CCN(c3ccccc3)CC2)n1 618016518 ZWBAXUKZSUXKJU-JTAQYXEDSA-N 496.641 1.155 0 1 JDAF COC(=O)[C@H](Cc1ccccc1)n1cc(COc2nc(Cl)nc(N3CCOCC3)n2)nn1 1911570390 BZRFQAQPAKAOKR-INIZCTEOSA-N 459.894 1.489 0 1 JDAF CCN1C[C@H]2CC[C@H](OC)[C@]34[C@H]2[C@H](OC(C)=O)[C@]2(OCO[C@]25C[C@@H](OC)[C@@H]2C[C@@H]3[C@@H]5[C@H]2OC)[C@@H]14 2356726002 FCNRROJYYBRQRA-GDLVFMKQSA-N 477.598 1.845 0 1 JDAF CN[C@H](C)C(=O)N1CC[C@H](NC(=O)Nc2cccc(F)c2)C[C@@H]1C(=O)N[C@@H](C(=O)OC)C(C)C 2356817536 DMDLCCVONCCSCV-ZWQIFLOQSA-N 479.553 1.229 0 1 JDAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1nc(CN)cs1 13440737 WYQRAGPLMGNLNP-UHFFFAOYSA-N 461.569 1.330 0 1 JDAF CC(=O)[C@](O)(CCCNC(=O)c1cc(Br)c(Br)n1C)CC(=O)O 45358741 HHNVUTCHBCYOOP-AWEZNQCLSA-N 454.115 1.855 0 1 JDAF biogenic COC(=O)[C@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2c(cc(OC)c(O)c2OC)[C@@H](O)[C@@H]1C(=O)OC 95593231 LWVKNCHWYLTJKQ-QXCFHYIPSA-N 492.477 1.890 0 1 JDAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)S(C)(=O)=O 95701462 SLQIFDZXSWNEBF-YRNRMSPPSA-N 472.629 1.914 0 1 JDAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)c1ccccc1F 95866942 KCOXIWBCHRKHJZ-CDHQVMDDSA-N 454.495 1.972 0 1 JDAF O=C(Cc1ccccn1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO 95907909 OMLBRAKSFMXGRQ-IHPCNDPISA-N 451.520 1.157 0 1 JDAF CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccn(CC(=O)O)n3)cc2)CC1 95924659 BVSZWEJVNRQPCW-UHFFFAOYSA-N 450.517 1.876 0 1 JDAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)CN1CCCN(c4cccc(F)c4)S1(=O)=O)[C@@H](C3)C2 101508888 PMVWZRYZHFOQRV-HIIXOTBNSA-N 464.563 1.379 0 1 JDAF COC(=O)CCC(=O)N[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 194936276 PGIBGSVRAVGQMY-SCAHXQCCSA-N 456.539 1.394 0 1 JDAF O=C(NCc1ccccc1)[C@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@H]3C5 299824162 KQCZRKVLDBJORC-VEHNERKYSA-N 487.600 1.983 0 1 JDAF CC(C)COc1cc2nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c2cc1Br 587219785 OTWSPOLYETXVAA-VXGBXAGGSA-N 485.335 1.664 0 1 JDAF COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(COc2nc(Cl)nc(N3CCOCC3)n2)nn1 1911580787 FIMNKFVUNODWNE-INIZCTEOSA-N 475.893 1.195 0 1 JDAF CN1[C@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(=O)O)cc1 2356808768 AJWYQHSGCWERGO-AKFKNWHVSA-N 464.566 1.855 0 1 JDAF CNC(=N)N[C@H](CCCC(=O)[C@@H](CCO)C(=O)CCc1ccc(O)c(OC)c1)CCN1C=CNC1 2356870630 XTGMFKCMAZMFJN-WOJBJXKFSA-N 489.617 1.477 0 1 JDAF CCC[C@@H]1C[C@H](O)C[C@H](O)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)O1 2356874864 ZVWACYSRIDPTIG-TTYPEODASA-N 460.571 1.569 0 1 JDAF CSc1cccc(NC(=O)N[C@H]2CCN(C(=O)CC(C)(C)C)[C@@H]2C(=O)N(C)CC(N)=O)c1 3839126 GQQMVZYRIGFMMM-LPHOPBHVSA-N 463.604 1.879 0 1 JDAF biogenic CN(C)CCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1 13645832 LFQIWJLAFCSXKJ-UHFFFAOYSA-N 465.486 1.411 0 1 JDAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNCCOC(C)=O 27987878 ZCASKJBLWLEZOT-AREMUKBSSA-N 477.517 1.775 0 1 JDAF COC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C[C@H]1CC(=O)NCc1ccc2c(c1)OCO2 35272765 BHPZTAGGZNBTOV-GOSISDBHSA-N 493.524 1.663 0 1 JDAF COc1ccc(CN2CCN(C(=O)CN[C@H]3CCN(S(=O)(=O)Cc4ccccc4)C3)CC2)cc1 71316985 LCWKTHLQXLAEPP-QHCPKHFHSA-N 486.638 1.533 0 1 JDAF CN(C)C(=O)CO[C@@H]1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1 117621603 BTJJUQNGDGKFMK-FGTMMUONSA-N 478.619 1.462 0 1 JDAF OCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1 206068210 QYICXLLNSFMMNL-YVTYUBGGSA-N 480.941 1.142 0 1 JDAF COc1ccc(S(=O)(=O)N2CCS[C@@H]2C(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)cc1 253995111 GBYKIQMJPPNGRP-XNCHJKPNSA-N 479.624 1.555 0 1 JDAF CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@](C)([C@H]3OC(=O)C=C3C)[C@@H]3[C@@]24CO[C@@]3(O)[C@H](O)[C@H](C)[C@H]14 255220842 JDSMNGUJOKFCLK-DNSZIJTNSA-N 464.511 1.100 0 1 JDAF Cc1ccccc1-n1ccc(=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)cc1 377576691 WVMGXBQQSVSHER-YLJYHZDGSA-N 495.590 1.625 0 1 JDAF CC1CCN(C[C@@H]2OC(CO)=C[C@]3(N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)C2=O)CC1 962986533 DAZHPQMDCOZGFE-PNLZDCPESA-N 470.900 1.988 0 1 JDAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@H]1CCN(C(=O)NC(C)(C)C)C1)CC2 1772569824 KKAHZHXVCPIOBI-DOTOQJQBSA-N 481.605 1.686 0 1 JDAF COc1ccc(Cl)c(C(=O)NC[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2N2CCN(c3ccccc3)CC2)c1 2356299134 YSOYHGVIOWUBMQ-AFXVXQJMSA-N 475.973 1.390 0 1 JDAF CCCC=CC=CCCc1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(O)c1C(=O)OCC 2356717122 HOXLOTVPTXYADA-FWNUTNIYSA-N 466.527 1.635 0 1 JDAF CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccccc1 61947261 MYDOOGFXXGSWRQ-FBROZUCGSA-N 499.589 1.402 0 3 JDAF CC(C)n1nnnc1[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1cccc(C(F)(F)F)c1 203465468 GCMNROQYWKRLPJ-QGZVFWFLSA-N 460.482 1.792 0 3 JDAF Cc1c(NCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)ccc2nc(N)[nH]c(=O)c12 1565328 PWDUHBWWDCSSPY-INIZCTEOSA-N 453.455 1.474 0 1 JDAF Cc1cncc([C@@H]2CCO[P@](=O)(OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@](C)(O)[C@@H]3O)O2)c1 28710260 FYTFKQYWUIUZAJ-SGTYRERRSA-N 492.429 1.424 0 1 JDAF C[C@@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2-c2cc3ccc(=O)oc3cc2O)[C@H](O)[C@H](O)[C@H]1O 34874811 KUTYZRVAZIEYCQ-LULVSJRFSA-N 468.414 1.478 0 1 JDAF CCc1ccc(-c2ccc(C(=O)NC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2)cc1 49031316 SDWFQZXEQFBIER-JKPKGCNWSA-N 474.521 1.687 0 1 JDAF CC[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)c(OC)c(=O)c3c(O)c2OC)[C@@H](O)[C@@H](O)[C@@H]1O 59769190 FMYFYHHLKNMRHS-NTOUDPHZSA-N 490.461 1.485 0 1 JDAF 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](OC)[C@H]24 70454563 ZXIRRKBJKCADDR-RDUVOFQVSA-N 493.641 1.945 0 1 JDAF biogenic,in-vitro Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCN(CCN)CCO)co1 82068976 LDJIMEDWCMYNET-QFIPXVFZSA-N 480.565 1.787 0 1 JDAF CN(C)C(=O)c1cccc(-c2ccc3n(c2=O)C[C@@H]2N[C@H]3[C@H](C(=O)NC3CCC3)[C@H]2CO)c1 95884634 NFKFSUDWHJDXEV-SEIRJHJZSA-N 450.539 1.137 0 1 JDAF O=S(=O)(Cc1ccccc1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 95905038 BFOIFRJMMYNZRU-SESVDKBCSA-N 468.597 1.383 0 1 JDAF CC1(C)c2cc(OC[C@@H](O)[C@H](O)CO)ccc2C(=O)c2c1oc1cc(OC[C@@H](O)CO)ccc21 114802220 FOVVISGSDHKWKD-CJMONDIMSA-N 472.490 1.128 0 1 JDAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(Br)ccc(Br)c2[nH]1)C(=O)O 587217568 DLNZHONSMDGMKE-BDAKNGLRSA-N 492.124 1.392 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cc(F)c(F)c(F)c2[nH]1 587223899 LDBWJZFSDKFJQO-HFAKWTLXSA-N 498.506 1.473 0 1 JDAF CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NCc3ccco3)C[C@@H]2C(=O)CNO)cc1 1857542389 VZONQNZLLDHFAW-OXJNMPFZSA-N 451.545 1.928 0 1 JDAF CCNC[C@](O)(CCCCCC[C@H](CC[C@@H]1N[C@H](C)[C@H](O)C[C@@H]1N1CC=NC1)CNC)CC(=O)O 2356849434 PWMBHLIOYQGWQP-VEFUSMDZSA-N 497.725 1.582 0 1 JDAF CN1CCN([C@H]2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1 96020943 KHNZDICIINRGLZ-SFHVURJKSA-N 458.510 1.107 0 3 JDAF O=C1CN([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)C(=O)c2c(Cl)cccc2N1 787203 CKRAFSDOJJJMGL-HXUWFJFHSA-N 470.957 1.794 0 1 JDAF COCCN1CC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1=O 13819378 YRCROVCKXYLDOZ-RTWAWAEBSA-N 467.522 1.457 0 1 JDAF CC(=O)O[C@H]1CO[C@H](N2C(=O)C(=O)c3cc(Br)ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17216479 PMESJDIHRZLQKM-RUENVJTFSA-N 484.255 1.130 0 1 JDAF C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)c1csc(-c2ccccc2)n1)[C@@H](C)O)c1nc(C(=O)O)cs1 26492739 WJALSCLCABKLDL-LZJQFABFSA-N 490.563 1.682 0 1 JDAF O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)ccc(O)c2F)CC1 36380413 OBBOIENHEZGLFT-UHFFFAOYSA-N 476.479 1.137 0 1 JDAF CC(=O)Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 36382562 GSBIIFIBXZJTKY-UHFFFAOYSA-N 495.579 1.502 0 1 JDAF CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)c3)cc2)CC1 38452474 RWCPKLCPUPSNNO-UHFFFAOYSA-N 452.540 1.914 0 1 JDAF C[C@H]1N[C@@H](N)CC[C@@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@H]1O 53683072 MQHPMJMCBRFLML-BCXHYRKLSA-N 457.957 1.096 0 1 JDAF in-vivo CC(C)(C)NC(=O)[C@H](N)Cc1ccc(O[P@@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1 73197721 SUPQARBQEJAYIK-IWPFULHDSA-N 479.474 1.255 0 1 JDAF CC(=O)NCSC[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCN(C)C 82084453 XBDURCWBCOUWAE-KRWDZBQOSA-N 465.601 1.917 0 1 JDAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN 82167785 HBRAUPOXGGIWTF-VXKWHMMOSA-N 473.618 1.504 0 1 JDAF CN(C)CC/C=C1\c2ccccc2COc2ccc(O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cc21 95618585 RECOUBTVNVWWDB-JITZNXLZSA-N 471.506 1.233 0 1 JDAF in-man CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C 95688409 NCNZCRGMWPPFEB-CLCXKQKWSA-N 455.577 1.801 0 1 JDAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95859547 GDQFCGZCKCKEQZ-SUNYJGFJSA-N 453.586 1.988 0 1 JDAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 114452729 VGFCHANRXLYUOQ-DKHSYLGWSA-N 479.614 1.073 0 1 JDAF NC(=O)c1nn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2c1CCc1ccc(N)cc1-2 165838493 VWIPUXLIEGUICJ-UHFFFAOYSA-N 453.524 1.340 0 1 JDAF COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)CC4)C(N)=N3)c2)nc1 214129225 BVAFEYOJRSVLCR-QFIPXVFZSA-N 489.573 1.947 0 1 JDAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c4c3)cc2)CC1 586891403 QIDBVCFTMGHQGJ-VQTJNVASSA-N 453.499 1.042 0 1 JDAF CN1CC[C@@H](n2ncc3cc(OCC(=O)NC[C@@H](O)CN4CCc5ccccc5C4)ccc32)C1 1772627466 QTGONXLYYHNHAG-DHIUTWEWSA-N 463.582 1.827 0 1 JDAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5CCCOC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 1857592265 HUWNRMLVJGVEKL-KCWFYHRYSA-N 487.444 1.204 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 61945418 PGVYAARZEICSIA-HMFYCAOWSA-N 473.574 1.633 0 3 JDAF Cn1c(Cc2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)N[C@H](CP(=O)(O)O)C(=O)O)cc21 13860239 JNVHPQXRSAIPSE-CQSZACIVSA-N 493.363 1.679 0 1 JDAF C=CCNC(=O)N[C@@H]1CCN(C(=O)CC(C)(C)C)[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 25166498 UUUKKKCUCZYLSA-RZUBCFFCSA-N 496.612 1.571 0 1 JDAF biogenic CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccc(CO[N+](=O)[O-])cc3)CO[C@H]12 45253352 MCUKLYWZXGBKKU-PLACYPQZSA-N 487.417 1.869 0 1 JDAF COc1cc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1 59736741 LMRIAWFGTGLXRL-ASSJOQJPSA-N 460.435 1.389 0 1 JDAF biogenic COc1cc2nc(N3CCN(CCNC(=O)c4ccoc4)CC3)nc(NC[C@H](C)O)c2cc1OC 82118992 KFHVUKWPAITGIU-INIZCTEOSA-N 484.557 1.585 0 1 JDAF C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@](O)(CN[C@]2(C)CCN[C@H](N)C2)CC(=O)O)CC[C@H]1O 85487940 KPQZSKZBZYXQBH-JPQZOJLPSA-N 486.698 1.192 0 1 JDAF biogenic,in-vitro Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 95856077 ZMFVFBQYBHAIKE-DOXZYTNZSA-N 477.566 1.571 0 1 JDAF 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1.593 0 1 JDAF C[C@@H]1C=CC=CC=CC=CC=C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2N)[C@](C)(O)C=CC=CC(=O)NC1 2356325675 QAYDTFSWPPJOQZ-BBBNJMSHSA-N 472.582 1.187 0 1 JDAF COc1cc(O[C@@H]2C[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2c(c1OC)O[C@H](c1ccccc1)CC2=O 2356368089 MGCSHBHAUBVWRG-SMJNSKMBSA-N 460.479 1.253 0 1 JDAF CO[C@@H]1CC(=O)O[C@H](C=C[C@H](C[C@H](OC(C)=O)[C@@H](C)OC(C)=O)OC(C)=O)[C@H]1OC(C)=O 2356586401 YNTIAHRXSYOOOL-QCGNOMFHSA-N 458.460 1.010 0 1 JDAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1-c1ccccc1)c1cccc2cccnc12 2356825001 HAQDFFBEANLZTA-JYWFKMLOSA-N 464.507 1.574 0 1 JDAF COc1ccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 61946240 VZSMXRDPAZDIAR-YCRNBWNJSA-N 459.591 1.943 0 3 JDAF Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)CC(=O)N2 755968 ZTBJDOTVVPTAMI-JOCHJYFZSA-N 464.566 1.757 0 1 JDAF CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(F)F)C(=O)C(=O)O 13439178 CSOXHFPGHWCJLW-JDFRZJQESA-N 471.457 1.237 0 1 JDAF CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)C(=O)O)c1=O)C(=O)C(F)(F)F 13738732 WTBFGISDYFAKSP-MRXNPFEDSA-N 467.400 1.811 0 1 JDAF OC[C@H]1O[C@@H](n2cnc3c(NC[C@@H]4CCCO4)nc(NCC4CCCCC4)nc32)[C@H](O)[C@@H]1O 13834826 UWVVIPGNQPKTNA-UQEZQTQMSA-N 462.551 1.021 0 1 JDAF COc1cccc(CN2CCN(C(=O)Cn3cc(NC(=O)c4ccoc4C)cn3)CC2=O)c1 14879171 NUSFRZMJJGBBBS-UHFFFAOYSA-N 451.483 1.916 0 1 JDAF CN(C)[C@@H](Cc1ncn(C)c1SSc1c(C[C@H](C(=O)O)N(C)C)ncn1C)C(=O)O 18255577 IOHRXRKXIPVTIL-OKILXGFUSA-N 456.594 1.068 0 1 JDAF biogenic C[S@](=O)CCC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28016345 UMFQHYQPHJENQW-SSEXGKCCSA-N 468.645 1.688 0 1 JDAF O=C(CNC(=O)CNC(=O)c1cccc(I)c1)NCCc1ccccc1 28525626 IRPFDSCHVILRJG-UHFFFAOYSA-N 465.291 1.496 0 1 JDAF COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2=O)c1 28641684 OYDNGQKRYPYXRY-UHFFFAOYSA-N 452.511 1.199 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccncn3)N(C(=O)C3CCCC3)[C@@H]21 95793594 CTNUGYJLCYLVMJ-BQUWRIHPSA-N 477.565 1.668 0 1 JDAF CS(=O)(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccncc1 95880382 ZFQDBZQOYJKNQZ-YXPKMTABSA-N 498.605 1.440 0 1 JDAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCc2ccccc2C1 95905940 GXTZLMDBZFHHTE-NNWRFLSQSA-N 462.543 1.988 0 1 JDAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2CO)c1 95906715 DLPKAADRPBRJKH-NRSPTQNISA-N 466.531 1.728 0 1 JDAF CCN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O 96175399 OKQVIDODFGYTAX-IFPLKCGESA-N 490.940 1.234 0 1 JDAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)cc1F 100292347 KCQFTQCKBFCOKK-WXVAWEFUSA-N 493.535 1.939 0 1 JDAF CC(C)Cn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(CCN4CCOCC4)cc3)nc21 118369757 MBPJFGITLUGESK-UHFFFAOYSA-N 465.558 1.747 0 1 JDAF COc1ccc2c(c1)[C@@H](CC(=O)NCCNC(=O)c1ccccc1N1CCC(=O)NC1=O)CC2=O 473123131 KRLQJSZEXYIYPQ-OAHLLOKOSA-N 478.505 1.748 0 1 JDAF CN(C)S(=O)(=O)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1 587185942 QIONHPUNFVIHHQ-UHFFFAOYSA-N 475.268 1.361 0 1 JDAF C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccnc2)CC1 1857756050 XKRSVEVWHGGAPK-QHCPKHFHSA-N 463.582 1.930 0 1 JDAF CC(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356589316 DMAQLTLNFFADJT-KNKAFJMTSA-N 484.674 1.438 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NS(=O)(=O)c3cccs3)CN21)NCc1ccc(F)cc1 2356863309 VEQMNDZFYSYMJS-KURKYZTESA-N 480.587 1.203 0 1 JDAF O=C(Nc1ccc(Oc2ccccc2)cc1)c1csc([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)n1 61926787 FFGHCIKCPMQNEQ-LCWAXJCOSA-N 458.492 1.703 0 3 JDAF CN(C)S(=O)(=O)c1ccc2nc(COCc3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)[nH]c2c1 139539605 BVVPCKYEPGZFQE-UHFFFAOYSA-N 492.583 1.657 0 3 JDAF O=C(O)CN/N=c1\n(Cc2ccc(Br)cc2F)c2ccccc2n1C(=O)C(=O)O 13470526 UKVZTDNCEQKKKO-RELWKKBWSA-N 465.235 1.607 0 1 JDAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1OC 13484821 LXOSMMSEUQIKGV-KIWNQBSBSA-N 460.435 1.389 0 1 JDAF biogenic COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](COC(=O)CCC(=O)CO)[C@@H]2CO)ccc1O 14435258 HLMGTPLLJCOYRI-GIIVHJRKSA-N 474.506 1.913 0 1 JDAF N#Cc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H](n4nnnc4Sc4ncccn4)CO[C@H]32)c1 25416769 XUVOAEDUQFWRJE-FZKCQIBNSA-N 452.456 1.442 0 1 JDAF biogenic O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 27421210 YKSBOHBCHWGLCS-MRXNPFEDSA-N 479.436 1.574 0 1 JDAF CCN(CC)C(=O)C[C@@H]1c2[nH]/c(=N/S(C)(=O)=O)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 33858520 BUARJLWJDNQHJL-SDFHGERASA-N 473.661 1.611 0 1 JDAF biogenic CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CCCCCNC1=O 40861694 BKERXNNZLAYFGB-AQKFKSFVSA-N 469.586 1.531 0 1 JDAF COc1ccccc1CNc1nc(N2CC[C@@H](NC(=O)C(N)=O)C2)nc2cc(OC)c(OC)cc12 82119259 VEQMPQBWXISVBP-OAHLLOKOSA-N 480.525 1.448 0 1 JDAF O=C(C[C@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NC1Cc2ccccc2C1 95675309 KTXYXNLRJUMWJA-VIZSFHNOSA-N 452.507 1.727 0 1 JDAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO)c1ccccc1F 95907927 GXRAKWRWAOCDKZ-YYWHXJBOSA-N 450.532 1.974 0 1 JDAF COC(=O)C1(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)CC1 100628175 XVCJWAXHXOUVTJ-GZIHESCCSA-N 482.533 1.200 0 1 JDAF CCNc1nc(-c2ccc(S(=O)(=O)CCN3CCOCC3)cc2)cc2ncn(C)c(=O)c12 115624607 BKJVKVIUDLBRLF-UHFFFAOYSA-N 457.556 1.533 0 1 JDAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@H]1c1cccc(NC(=O)NCCCN2CCNCC2)c1 169717206 ZMBFMOCRAMFOSQ-RBBKRZOGSA-N 485.585 1.898 0 1 JDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccccc4-n4ccnc4)nc23)N1 205045259 DBOIUWDDLAKXNK-SXGWCWSVSA-N 456.470 1.677 0 1 JDAF Cc1ccc(-c2n[nH]c3cnc(-c4cnn(C)c4)cc23)nc1N1CC(N2CCS(=O)(=O)CC2)C1 205261772 OKOMQMSMMLYLHW-UHFFFAOYSA-N 478.582 1.648 0 1 JDAF Cc1cn([C@H]2C[C@H](OC(=O)[C@@H]3C=Nc4cc(Br)c(O)cc43)[C@@H](CO)O2)c(=O)[nH]c1=O 238783465 MHRFFVSXYDVUOX-CXOGBFNASA-N 480.271 1.004 0 1 JDAF CN1CCC2(CC1)C(=O)N=c1ccc(=c3ccc4[n+](n3)[C@@H](Cc3ccc5ncccc5c3)[N]N=4)cc12 377841244 OLNJFKVBVNQZLM-SANMLTNESA-N 475.556 1.221 0 1 JDAF COc1ccc2ncc(F)c(C[C@H](O)[C@@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 473095137 XHQGUSHRLLETAZ-JVPBZIDWSA-N 483.500 1.744 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2c(C)cnc(Cl)c2[nH]1 587226359 SPRFLSBMLUDQRQ-ZENOOKHLSA-N 493.996 1.413 0 1 JDAF CCOC(=O)[C@]1([C@@H]2CN(C)CCC2=O)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963138801 IFMJAWHGHRNPRL-YOEYROIRSA-N 467.544 1.669 0 1 JDAF COc1ccc2c(c1OC)[C@]1(C=C(CO)O[C@@H](CN3CCSCC3)C1=O)NCC21CCOCC1 963196461 WZACWOLCTRQXNJ-CPJSRVTESA-N 490.622 1.443 0 1 JDAF CC(=O)N(C)[C@H]1CCN(Cc2cc3nc(-c4cnc(=N)[nH]c4)nc(N4CCOCC4)c3s2)C1 1857555508 LFYHKOFPAUGDBK-INIZCTEOSA-N 468.587 1.450 0 1 JDAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C(=O)O)cc2)N1C 2356322693 YRCANMNGRLYKMF-SRUXOGRHSA-N 472.586 1.176 0 1 JDAF O=C1N[C@H](C[C@]2(O)c3ccccc3-n3c2nc2ccccc2c3=O)C(=O)N[C@H]1Cc1ccc(O)cc1 2356385287 VPFCTRSBEVRCRU-ISCCLHIJSA-N 482.496 1.257 0 1 JDAF CNC(=N)N1CC[C@]2(CNCCO)CC[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1 2356806106 AFBUNTLQGYKSCO-KMFHDIMTSA-N 490.645 1.019 0 1 JDAF C[C@@H](c1nc2ccccc2[nH]1)c1nc2ccc(C(=O)N[C@@H](CP(=O)(O)O)C(=O)O)cc2n1C 13860218 ZVNJVQNMVGIIHK-ZBEGNZNMSA-N 471.410 1.962 0 1 JDAF CC(C)CNC(=O)CNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C 26643182 JDTKSRJHALHMDY-FBHSLPMESA-N 498.709 1.980 0 1 JDAF CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1[C@@H]2OCCO)COC(=O)[C@]3(O)CC 27197552 PQFDUCYAUUCCIN-VWNXMTODSA-N 452.463 1.855 0 1 JDAF COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccc(O)cc1)N(C)[C@@H]2c1ccc(O)cc1 28105801 LVSYUBVMKIAVCP-OUYJLQGDSA-N 468.506 1.659 0 1 JDAF CN1CCN(C[C@H]2CCCN2c2cc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)ccn2)CC1 72126196 DFNGPVQEHLHAMP-MRXNPFEDSA-N 490.534 1.985 0 1 JDAF O=C(CCc1cccnc1)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@H](c1ccccc1)CN2 82210029 XROCXBACZXZDLT-FQEVSTJZSA-N 488.548 1.614 0 1 JDAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3cc(OC)ccc3OC)C2)c1 82213978 RMFDESKSVWHHIW-CTNGQTDRSA-N 458.511 1.621 0 1 JDAF CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C 82236628 XTYFGBYEFUSAGO-CRAIPNDOSA-N 450.967 1.986 0 1 JDAF CC(=O)O[C@@H]1[C@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@@H](C)[C@H]1O 85954720 APRVHMRKRPHQLM-VZFDYIBHSA-N 474.418 1.354 0 1 JDAF endogenous,in-man O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2 95900079 WUDFYNKHDCFQCW-CKRMUJODSA-N 496.516 1.911 0 1 JDAF COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccccc3F)O[C@H]2CO)cc1 95906619 CMJLWHRXFQXNIY-WMQCIHAUSA-N 464.515 1.504 0 1 JDAF COc1ccc(C[C@H](N)C(=O)N[C@@H]2CCC[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1 169322283 XGXPTAGKRGOIAV-JRBPQWBISA-N 453.547 1.042 0 1 JDAF Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccnc4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)no1 195380004 WTZDSZYRULPAMR-VWLKPLNNSA-N 465.510 1.977 0 1 JDAF CC(=O)N1[C@H]2N(C(=O)C13CC3)c1ccccc1[C@]21C[C@@H](n2cnc3ccccc3c2=O)C(=O)O1 207013383 XCCSYLWRYYKLSU-OPJGWUQDSA-N 456.458 1.847 0 1 JDAF O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 238749240 HPKTZXONMIUNHR-FLXITYBYSA-N 456.447 1.013 0 1 JDAF Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(NCc3ccc(F)cc3)CC2)c(=O)c1=O 299852806 XSYVZTJUAMTNMC-UHFFFAOYSA-N 462.503 1.586 0 1 JDAF CC1=C(N2CC[C@]3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C[C@@H]3F)C2=O)COC1=O 1772643599 LKYAXBZBRLJOEW-SKPFHBQLSA-N 458.486 1.792 0 1 JDAF CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N1CC[C@@H]2CCN(S(=O)(=O)c3ccccc3)C[C@H]21 199360546 MZFPHDZLEXDNOZ-WJMWBRGCSA-N 462.616 1.191 0 3 JDAF N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 13885858 GMTUDRSCGYZOMD-QRWLVFNGSA-N 479.512 1.834 0 1 JDAF Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)COc3ccc(OCc4ccccc4)cc3)O2)c(=O)[nH]c1=O 25988545 IVTLUFYIBSTTOG-QZNHQXDQSA-N 481.505 1.268 0 1 JDAF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CC[C@@H]2CCCCN2)cc1 27979375 QUBDAWYDRRQVKF-FPOVZHCZSA-N 459.568 1.923 0 1 JDAF C[C@@H](C(=O)N1CCC[C@H](N)C1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O 38454438 SWAVCKCAPZVXAE-DCPHZVHLSA-N 479.002 1.711 0 1 JDAF in-vitro CC[C@H](COC)Nc1nc(N2CCC(CNC(=O)C(N)=O)CC2)nc2cc(OC)c(OC)cc12 82119425 GMROGUJVFRUQJH-OAHLLOKOSA-N 474.562 1.302 0 1 JDAF COc1cc(CCC(=O)C[C@H](OC(C)=O)[C@H](O)Cc2ccc(O)c(OCCO)c2)ccc1O 85595833 GVDYDTWSQAJOEX-QPPBQGQZSA-N 462.495 1.905 0 1 JDAF biogenic,in-vitro Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncc(F)c2)n1 95556140 MLKLYQDMHYWKGW-UHFFFAOYSA-N 473.538 1.179 0 1 JDAF O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCN(c2ccccc2)CC1 95797969 BNYYLXCPFPQXOE-AKIFATBCSA-N 473.595 1.612 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)Cc1ccncc1 95845717 XSVWXWXXBTWSOZ-XGHQBKJUSA-N 476.599 1.805 0 1 JDAF O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2S(=O)(=O)c1ccccc1F 95881461 OZRBNBICDFVIFO-NXXWWENFSA-N 485.493 1.487 0 1 JDAF COc1ccc(CN2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCN4CCCC4)CC[C@H]32)cc1 95887849 JSQZMBUYZHIIMM-BUZMGHMJSA-N 461.603 1.407 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNS(=O)(=O)Cc3ccccc3)O[C@@H]2CO)cc1 95906498 AAPXGHZDIBGLGA-BAGYTPMASA-N 482.624 1.692 0 1 JDAF C[C@H]1CN(CCO)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccc(F)cn3)n[nH]c2C1(C)C 114184024 ISEJAHGHILRCNW-KGLIPLIRSA-N 459.526 1.754 0 1 JDAF CC(C)Nc1nc(-c2ccc(N3CC[C@@H](O)C3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 115625384 CTMXGWGWXUMITK-OAHLLOKOSA-N 457.556 1.790 0 1 JDAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 261186058 XLIMTGZUFAEKLX-MXVIHJGJSA-N 480.631 1.653 0 1 JDAF CC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc4c(c3)OCO4)[C@@H](O)[C@H](O)[C@H]2O)cc1 299863114 KRAXOSLIYZTDNF-CZKMIEBFSA-N 472.446 1.061 0 1 JDAF 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 299886777 XTLROSDJDZHIIK-RFVVAOMISA-N 479.614 1.291 0 1 JDAF CN(Cc1ccc2c(c1)C[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)C(=N)N 584905294 OYTKBBWNJUIKBM-FZKQIMNGSA-N 488.955 1.256 0 1 JDAF in-vitro O=C1NC(=O)N([C@H]2CN(C(=O)c3ccc(CN4CCCCC4)cc3)C[C@@H]2O)[C@H]2CCCC[C@@H]12 618016909 UIDRSOHHPOJSFQ-MLNNCEHLSA-N 454.571 1.968 0 1 JDAF CCOC(=O)[C@@]1(C[C@H]2OCCc3ccccc32)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963222674 ZWXRIMVMZGYTTI-UVPKRVSESA-N 464.522 1.630 0 1 JDAF COc1cc(C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1C 2356366050 YOKTXJDYMGPEIN-QJHDXQOESA-N 490.461 1.439 0 1 JDAF CN1[C@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@H]2[C@H]1CCN2Cc1cn(C)c2ccccc12 2356813828 BUXHCJBUFCHLMG-RZPHLTDDSA-N 467.614 1.315 0 1 JDAF CC(C)C[C@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)NC[C@H](N)Cc1ccccc1 40917370 RRTQDBBVGIYNRU-HJNYFJLDSA-N 470.570 1.788 0 1 JDAF N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](NC(=O)CCC(=O)O)CSc3ccccc32)cc1 42989677 BAHUOFJAFQYNBN-INIZCTEOSA-N 483.550 1.075 0 1 JDAF Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21 66078218 BXWCMILXGIDJLA-UHFFFAOYSA-N 456.215 1.575 0 1 JDAF CCC(=O)Cn1c(=O)c2c(OC)c(C(=O)NC3CCN(CCO)CC3)n(C)c2c2ccccc21 84739653 FQRNCYONYYHUDQ-UHFFFAOYSA-N 468.554 1.667 0 1 JDAF COc1ccccc1-c1coc2cc(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(OC)c(O)c2c1=O 85961353 WNIHYNZJOPCHOA-WSZLINLXSA-N 460.435 1.389 0 1 JDAF in-man O=C(O)[C@@H](Oc1cccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1)c1ccccc1 95564982 JACFEJMRRHCHOQ-KTIXQQLVSA-N 482.485 1.737 0 1 JDAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2C(=O)NC1CCCC1 95665812 SYHXDOBSTZPKDN-YJMBLLCNSA-N 465.554 1.614 0 1 JDAF COc1cccc(CN(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 95834383 RQWMQWHENJCHFR-YCRNBWNJSA-N 459.591 1.943 0 1 JDAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2C(=O)c1ccccn1 95879359 GPOAUAMKBVULKN-QQUTXWOLSA-N 476.508 1.990 0 1 JDAF COC(=O)/C=C\C(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 100769153 PQKHESYTSKMWFP-OQNAEXAYSA-N 454.523 1.170 0 1 JDAF CC(=O)OCC1=C2[C@H](C[C@]3(C)O[C@@](OC(C)=O)(C[C@@H]3O)/C(C)=C\[C@H]2OC(=O)C=C(C)C)OC1=O 238747735 SADRMIGZEWHAJY-AYGSSAMZSA-N 478.494 1.799 0 1 JDAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(N)c(N)cc2[nH]1 586937079 QBNPVNVVEBLVOY-AWEZNQCLSA-N 457.965 1.835 0 1 JDAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(Br)ccc(Br)c2[nH]1 587217867 DXNNOCMPQZJWIX-IUCAKERBSA-N 492.124 1.912 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cc(C)c(F)cc2[nH]1 587222826 IZKQVOHGWIZARC-LBTNJELSSA-N 476.553 1.503 0 1 JDAF CC(=CCC[C@H](C)[C@H]1C[C@H](O)[C@@]2(O)[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356407163 RJUGKXIBIYDXPP-JXURRFRDSA-N 482.658 1.503 0 1 JDAF COc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4ccccc4Cl)C3)C2=O)cc1 2356470823 LBKGKSOXHVOXKM-GHTZIAJQSA-N 455.942 1.907 0 1 JDAF CC(C)C[C@@H](NS(=O)(=O)c1ccccc1S(=O)(=O)N[C@H](CC(C)C)C(=O)O)C(=O)O 12473103 GCTBLAXQLHDUDZ-ZIAGYGMSSA-N 464.562 1.242 0 3 JDAF Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 72138572 DGDOMSZWPVXBGZ-KNKQGSTJSA-N 493.630 1.432 0 3 JDAF CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O)[C@H]([C@@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 15148515 HKVWXVBVZUGSNU-QVCIJQDWSA-N 462.495 1.512 0 1 JDAF COc1ccc(Cn2cnc3c(-c4ccco4)nc(N(S(C)(=O)=O)S(C)(=O)=O)nc32)cc1 28877728 ROQFPPHAEPHSLS-UHFFFAOYSA-N 477.524 1.869 0 1 JDAF CN(C)C(=O)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 73403421 WGLPCEZSPQKUHG-UHFFFAOYSA-N 488.499 1.523 0 1 JDAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCN 82084290 IBHUZNCQTLOUCL-LJQANCHMSA-N 456.524 1.922 0 1 JDAF CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@@H](C)O)OCC 82218636 PWVHNHOMAIWNDA-NEWSRXKRSA-N 456.476 1.936 0 1 JDAF Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O 82235802 IQDQJYFWHHPYBX-IFMALSPDSA-N 473.618 1.360 0 1 JDAF CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(-c4csc(N)n4)cc3)[C@H]2SC1 95559562 RIJVOFKFGMRFKA-RDTXWAMCSA-N 474.520 1.308 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)N(C(=O)C3CCCC3)[C@@H]21 95793526 QCPWHLCTHTXWPD-OOKFUAKDSA-N 493.608 1.654 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccccc1 95810177 WDZBAJDPNLQQNP-OPYAIIAOSA-N 458.563 1.967 0 1 JDAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95856967 KDZAXMLEQMLTES-ZMPRRUGASA-N 477.583 1.936 0 1 JDAF CCC(=O)N1CCC2(CC1)CN(C(=O)CN1CCOCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95865500 LIKKWHQREFHKKT-QFIPXVFZSA-N 498.624 1.665 0 1 JDAF COc1ccc(C(=O)C2CCN([C@@H]3CCCN(Cc4nc5c(c(=O)[nH]4)COCC5)C3=O)CC2)cc1 142608514 QOUNQNYSBYTMLY-JOCHJYFZSA-N 480.565 1.937 0 1 JDAF 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]2[C@@](C)(CO)CCC[C@]12C 238745611 RIVDBUKSLDURCK-LVVZKRJCSA-N 470.603 1.027 0 1 JDAF COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2ccc(C(=O)OC)cc2O[C@@H]2CCOC2)c1OC 587924666 IADXRHBTEMDWPJ-CQSZACIVSA-N 477.466 1.951 0 1 JDAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3cccc(Cl)c3)[C@H](O)[C@@H]2O1 2356743949 PWNXNAUDPHFGKL-RQOBALISSA-N 463.922 1.187 0 1 JDAF CN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 20286457 SQXQDBCVYSPIAD-NRFANRHFSA-N 456.568 1.235 0 3 JDAF aggregator C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1cccs1 61945947 PGFJNEXHUNNOGH-XYJFISCASA-N 485.632 1.185 0 3 JDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc2c(c1)OCO2 61945955 GOEWTOAFXZXQCM-YZZKKUAISA-N 473.574 1.663 0 3 JDAF O=C1NCCC[C@@H]1NC(=O)[C@H]1CN(C(=O)C2CCCCC2)CCN1C(=O)NC1CCCCC1 5414749 UQKUDABEUJHPGT-VQTJNVASSA-N 461.607 1.517 0 1 JDAF biogenic CC(C)C[C@@H]1NC(=O)[C@@H](N)Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O 14685408 DMMMOFGVDNJQPZ-FHWLQOOXSA-N 455.511 1.711 0 1 JDAF biogenic Cc1cc(C(=N)N)ccc1CNC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21 26936712 IRKSGKUGDOLVOI-SFTDATJTSA-N 483.594 1.100 0 1 JDAF C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OCCN4CCNCC4)cn1c23 28473276 YJMRRTWBZHZTGT-INIZCTEOSA-N 472.561 1.671 0 1 JDAF C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cncn3)nccc12 28826971 DLNPHXOJDBJBBK-HNNXBMFYSA-N 451.512 1.679 0 1 JDAF COc1ccc(CNS(=O)(=O)c2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)nc1 36124086 HCCJJWRLOLTJKG-UHFFFAOYSA-N 455.496 1.114 0 1 JDAF Cc1ccc(N[C@]23c4cc(C)ccc4N[C@@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 40533433 FHYZALURKZESRF-GFKUXVBZSA-N 466.534 1.461 0 1 JDAF CC(=O)N1CC[C@H](NC(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2ccc(C)cc2)c2ccccc21 73158677 KSNACJQOSNJLIF-RBBKRZOGSA-N 482.562 1.960 0 1 JDAF OC[C@H]1O[C@H](n2cnc3c(N[C@H]4CCCC[C@@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 96169060 JNBXZKKJHPLGEA-ZIOJCXSNSA-N 455.515 1.378 0 1 JDAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1F 100292343 KCQFTQCKBFCOKK-CUNXSJBXSA-N 493.535 1.939 0 1 JDAF CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@@H]3O[C@@]312 100778994 CDCHBVSDWNDPOE-PZSVZPQVSA-N 498.484 1.040 0 1 JDAF endogenous,in-man CC(C)Cn1cc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cn1 143923790 HYHUONRZKXYJKF-QGZVFWFLSA-N 499.640 1.306 0 1 JDAF O=C(O)CCCc1cn(C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 169353829 XUDITKYFFURMOS-JOCHJYFZSA-N 475.500 1.780 0 1 JDAF Cc1onc([C@H]2CNC[C@@H](F)C2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1 169685468 SSIRFNFODSJSNY-CVEARBPZSA-N 452.508 1.243 0 1 JDAF C[C@@H]1OC(=O)c2c(O)cc(OCCN3CCOCC3)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C 253782773 UJFWLTXTEOTYIM-ODNSNXTGSA-N 475.538 1.549 0 1 JDAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)[C@H](C)O)cc1 586938348 WSDUEFVTGFESPG-BTYIYWSLSA-N 460.556 1.804 0 1 JDAF O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@@H]2c2ccc3c(c2)OCO3)cc1F 1857753830 KLBIRORQDBTLSE-MSOLQXFVSA-N 498.489 1.834 0 1 JDAF COCCNC(=S)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356298591 MUIAYGXEIHKOHO-CRSSMBPESA-N 459.660 1.088 0 1 JDAF CC(=O)O[C@H]1CC[C@@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]13C 2356339793 XFGATWSZJCRYIZ-GXJCMCCISA-N 470.515 1.442 0 1 JDAF COc1cc(C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@H](O)[C@@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1C 2356366051 YOKTXJDYMGPEIN-XXPWESIGSA-N 490.461 1.439 0 1 JDAF O=C1CCCCc2ccc(O)c(c2)-c2cc(ccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1 2356440609 IUTIZFVLSAZJRT-MBWGTIHESA-N 458.507 1.466 0 1 JDAF COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23[C@H]4OC(=O)[C@@]5(O)C[C@@]6(CCCN(C4=O)[C@H]62)CC[C@]153 2356783117 KVCMSSAYBDEFDL-LZMFRWTKSA-N 470.478 1.112 0 1 JDAF O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 25983109 RNPUWAJBSRENND-QXGSTGNESA-N 451.980 1.395 0 1 JDAF CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)CN1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O 28713485 QQQUCSXSLGAVLP-ZYLNGJIFSA-N 465.506 1.521 0 1 JDAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O 28864854 FIFLVFXOJCAQLR-MJBXVCDLSA-N 462.812 1.987 0 1 JDAF Cn1cccc1C(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@@H]1C(=O)N[C@@H]1CCCNC1=O 34772493 VIKVDMKOOUMKMK-YQVWRLOYSA-N 488.495 1.103 0 1 JDAF biogenic Cc1noc(C)c1S(=O)(=O)NCCCN1C[C@H]2CN(CCOc3ccc(C#N)cc3)C[C@@H](C1)O2 35821645 FIJVLWXAIQSMQM-SZPZYZBQSA-N 489.598 1.296 0 1 JDAF CO[C@@H]1[C@H](CO)O[C@H](n2c(Cl)cc3c(=O)c4c(O)c(C)cc(Cl)c4oc32)[C@@H](O)[C@@H]1O 38941729 SPSRDZBVBMKJEI-TYTGYJEASA-N 460.266 1.695 0 1 JDAF biogenic Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(Cl)nc2)n1 95554823 DDOGMZTWQKWDBQ-UHFFFAOYSA-N 489.993 1.693 0 1 JDAF CC(=O)OC[C@H]1O[C@@H](n2ccc(O)c(CCc3ccccc3)c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 95558914 KGLLGRNNHFOIML-GBEXAXCTSA-N 473.478 1.663 0 1 JDAF CCCNC(=O)N1[C@@H]2c3ccc(-c4cccc(OC)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC 95880379 HFEGULKVGIQPST-VXSCBNMQSA-N 468.554 1.743 0 1 JDAF CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(F)nc3F)ccc2s1 145530187 MMYFRROLZXKIBG-CQSZACIVSA-N 490.535 1.127 0 1 JDAF 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COCCNC(=O)c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(OC[C@@H](O)[C@H](O)CO)ccc1C3=O 203816224 MEYCSUCHSHSGMM-NHCUHLMSSA-N 482.533 1.507 0 1 JDAF CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@H]3CC[C@@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 257393661 CDCHBVSDWNDPOE-IPNZKIPWSA-N 498.484 1.040 0 1 JDAF endogenous,in-man CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](CS(N)(=O)=O)C2)CC1 261152124 PCVWVBQZVKCVIK-ULQDDVLXSA-N 484.648 1.283 0 1 JDAF CC(=O)Nc1nc(O)c2nc(CNc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cnc2n1 653822687 SGEMIXXMDAYBEC-UHFFFAOYSA-N 470.471 1.793 0 1 JDAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CN1CCNCC1)c1ccc2c(c1)NC(=O)CO2 963610230 OOZXLXNJNAYUNF-LMKMVOKYSA-N 452.555 1.718 0 1 JDAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)[C@H]3CCCO3)C1)CC2 1772644914 JAVAABQFXOJLSJ-WEVXLUSXSA-N 494.600 1.273 0 1 JDAF CC(=O)O[C@H]1C[C@H](n2cc(C)c(O)nc2=O)O[C@@H]1COP(=O)([N@@]1CC1(C)C)[N@@]1CC1(C)C 1857626738 CAXYSRNCTODWEN-LJRLNPODSA-N 470.463 1.790 0 1 JDAF CO[C@@]12CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C3[C@@H](OC(C)=O)C[C@]1(C)OC(C)=O)O2 2356524981 RYYSGTURNLKDPH-AGOPTVSRSA-N 452.456 1.856 0 1 JDAF CCN(C(=O)c1cccc(C(=O)O)n1)[C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 13799166 SBIXHTFAGXPOBZ-RNCFNFMXSA-N 473.554 1.258 0 1 JDAF COc1ccccc1-c1coc2cc(O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)c(OC)c(O)c2c1=O 14759031 WNIHYNZJOPCHOA-GAVVKZHYSA-N 460.435 1.389 0 1 JDAF endogenous,in-man C[C@@H](C(=O)N(CCN)CC1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O 14950010 CJKICYYTZSOGRG-BTYIYWSLSA-N 493.029 1.958 0 1 JDAF CC[C@H](CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 26002873 UWJVCMUANRKMFF-IAQYHMDHSA-N 469.502 1.771 0 1 JDAF CCCCn1c(=O)n(CC2CC2)c(=O)c2c1ncn2S(=O)(=O)c1ccc(OC)c(OC)c1 28234153 SAZZNAMCOVXBJT-UHFFFAOYSA-N 462.528 1.824 0 1 JDAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3cccc(-c4cccnc4)c3)O2)c(=O)[nH]c1=O 28864696 RPZMFAMRFLJXOI-OTWHNJEPSA-N 453.524 1.542 0 1 JDAF 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Cc1nc(-n2cnnn2)ccc1[C@H](C)C(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1 168489862 JSCCREKWGDELTQ-KRWDZBQOSA-N 475.553 1.835 0 1 JDAF CN1CC2(C1)C(N)=N[C@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)ccc1F)CS2(=O)=O 214067215 JOSATGAYPZWFMY-IBGZPJMESA-N 465.938 1.811 0 1 JDAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@]3(C)[C@@H](O)[C@](C)(O[C@]3(O)[C@H](C)O)[C@H]2OC(C)=O)c1C 238761914 KQZNWRCEZLXYOS-FWPZRDENSA-N 492.521 1.391 0 1 JDAF COC[C@H](O)Cn1cc(-c2ccc3c(c2)N(C2=N[C@H]4CC(C)(C)NC(=O)[C@H]4S2)CCO3)cn1 261171390 TUQCDHVZMZBUMI-UWVAXJGDSA-N 471.583 1.895 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2c(C)cnc(Cl)c2[nH]1 587226353 SPRFLSBMLUDQRQ-IOASZLSFSA-N 493.996 1.413 0 1 JDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCc1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)O2 587406718 DKUHJLVLDVSVNZ-SPPTZYQBSA-N 473.522 1.113 0 1 JDAF CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](CN1CCN(Cc3nc4ccccc4s3)CC1)N2CC 618015042 ULIAVSVLFIECOR-ILWGZMRPSA-N 485.658 1.712 0 1 JDAF 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COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)[C@@]31C 2113377 GMIHBCYRNYLHPT-XMMPIXPASA-N 482.562 1.509 0 1 JDAF biogenic C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3nccn3)ncc(F)c12 28826981 ABWXAJAMZIXGLW-CQSZACIVSA-N 469.502 1.818 0 1 JDAF CCS(=O)(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2 34247442 RLLKIHBHXWMTAC-UHFFFAOYSA-N 475.552 1.146 0 1 JDAF Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C=O)CC[C@H]3C(=O)NO)cc2)c2ccccc2n1 36486846 DJLSISNWFPSQCS-FYYLOGMGSA-N 498.561 1.753 0 1 JDAF CCc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1 38211439 AWTFOQMQANRSHW-WRJHFWDFSA-N 478.557 1.091 0 1 JDAF COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1ccc(O)cc1)N(C)[C@H]2c1ccc(O)cc1 58662367 LVSYUBVMKIAVCP-OTLGMJNYSA-N 468.506 1.659 0 1 JDAF CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 95639287 ROAJFWNOTCXYMP-XVOHNCCYSA-N 494.449 1.246 0 1 JDAF in-vitro CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95862109 QTKSJTZHLLMPJE-DRSNIGMVSA-N 461.584 1.856 0 1 JDAF CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)CC1 95885767 XLDACJYGHOIEJH-MHTWAQMVSA-N 480.993 1.645 0 1 JDAF CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O 142731318 DGVAQUZMNFTFKE-TUFLPTIASA-N 454.571 1.240 0 1 JDAF CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(F)c3)cc2s1 144087843 CBHIJQUOYVXBOA-MRXNPFEDSA-N 471.557 1.593 0 1 JDAF CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@@H](O)[C@@H]1O 169729008 SROYMUOTXIVQJJ-ORGXJRBJSA-N 486.960 1.622 0 1 JDAF O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(CCF)Cc2nc(=O)c3c([nH]2)CCOC3)CC1 205694364 NSJLEHJIFVCZLL-UHFFFAOYSA-N 474.508 1.875 0 1 JDAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)[C@H](C)O)cc1 586938885 ZDBFSAQKBKMPDB-YCRPNKLZSA-N 459.572 1.724 0 1 JDAF O=C(NN1[C@H](C(=O)NCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1)c1ccncc1 653819676 QEIMFRKESNZQNU-PSWAGMNNSA-N 471.561 1.887 0 1 JDAF O=C1CC[C@@H](N2Cc3c(cccc3[S@@](=O)Cc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1 1857568458 ZHACHZDPPWXARD-IFXFPORBSA-N 481.574 1.588 0 1 JDAF COc1ccc(C(=O)N[C@@H]2CO[C@H]3[C@@H](n4nnnc4-c4ccc(N(C)C)cc4)CO[C@@H]32)cc1 2356841833 MIIPQNTXXJAAGI-MHTWAQMVSA-N 450.499 1.552 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NS(=O)(=O)c3ccccc3)CN12)NCc1ccccc1 2356859899 TZMRQWKXAPKDPJ-QKNQBKEWSA-N 456.568 1.003 0 1 JDAF NC(=O)C1CCN(C(=O)[C@@H]2C[C@H](O)[C@H](O)[C@H]3N=C(Nc4ccc(Cl)cc4)S[C@H]23)CC1 2356870154 XNWBNFGWLGZWKD-BPKGMFCQSA-N 452.964 1.058 0 1 JDAF Cc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 61945671 GSLUEEWCAUTOBV-WOIUINJBSA-N 493.630 1.432 0 3 JDAF O=C1CC2(CC[C@@H](O)C2)CC(=O)N1CC[C@H](O)CN1CCN(c2nsc3ccccc23)CC1 13650176 FEPIVRHFKXOYNY-MSOLQXFVSA-N 472.611 1.850 0 1 JDAF 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 14952557 AQSNIXKAKUZPSI-SIKVJHAASA-N 460.574 1.722 0 1 JDAF Cc1ccc(Cn2c(C)c3cnn(CC(=O)NCCN4CCN(C)CC4)c(=O)c3c2C)cc1 20417178 UYALIEZYWJCWIC-UHFFFAOYSA-N 450.587 1.535 0 1 JDAF CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 29553081 UYZXINSUZYMOKA-UTUOFQBUSA-N 461.403 1.953 0 1 JDAF COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(F)cc1 38155819 ZMWNPICDYZAPGB-HNNBLBDISA-N 483.389 1.793 0 1 JDAF CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O 82236699 LGPJISDQEOFREA-WMLDXEAASA-N 469.007 1.693 0 1 JDAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(=O)NC1CC1 84756872 OFRZKNOAEKYJPI-HOJAQTOUSA-N 486.569 1.186 0 1 JDAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C 95692828 CRZDWKBDRGRNEI-BXTJHSDWSA-N 494.570 1.693 0 1 JDAF CCC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95708499 GEDSVHBKPXUVGW-RZQQEMMASA-N 462.572 1.781 0 1 JDAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95862631 GDQFCGZCKCKEQZ-LBTNJELSSA-N 453.586 1.988 0 1 JDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NCCc1ccncc1 95885530 OVUDQQHNYVDCPI-GSPCLOLRSA-N 468.554 1.972 0 1 JDAF COc1ccc(Cn2c(=O)c3cc(CNC(C)=O)ccc3n([C@H]3CCN(C=O)C3)c2=O)cc1OC 113197806 ZZXDQZBNZAXMPU-IBGZPJMESA-N 480.521 1.268 0 1 JDAF COc1ccc2c(c1)[C@H](Nc1cc(O[C@H]3C[C@H](O)[C@H](COS(N)(=O)=O)C3)ncn1)[C@H](OC)CC2 114582891 MCALKOUCNUORLI-WBJUIPRCSA-N 494.570 1.338 0 1 JDAF COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(F)c1 169319907 ZLKDSPLZJLOTCV-ISGLSFKXSA-N 483.389 1.793 0 1 JDAF CSc1nc2c(NCc3ccccc3)ncnc2n1[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 169320325 SPLWXIZEMIGKLO-LSCFUAHRSA-N 465.428 1.934 0 1 JDAF CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 257429225 GTQXJGMYZPFFKR-UUVDMVIRSA-N 467.471 1.851 0 1 JDAF endogenous,in-man COc1ccc(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956981 NMQIIBHJEMXOPB-UHFFFAOYSA-N 467.525 1.430 0 1 JDAF N[C@@H](Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587222079 XYOKEWPNQCNRDZ-IONNQARKSA-N 481.225 1.648 0 1 JDAF CSc1ccc2nc([C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCCNC(C)=O)NC(C)=O)[nH]c2c1 587223853 ODIRUDNVXBFKIH-IQUTYRLHSA-N 490.630 1.778 0 1 JDAF Cc1c(C(=O)N2CC[C@H]3CN(C(=O)OC(C)(C)C)[C@H]3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857583778 FDUCVYURCMBBOF-YOEHRIQHSA-N 453.503 1.598 0 1 JDAF O=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCO[C@H](Cc2ccccc2)C1 1857612118 HVZUCHCULQHYGS-JOCHJYFZSA-N 451.571 2.000 0 1 JDAF COc1ncc(-c2nc3c(C)[nH]c(=N)nc3n(C)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F 1857755791 VABHZMQJUZDGNK-UHFFFAOYSA-N 489.464 1.594 0 1 JDAF COC(=O)[C@H](O)[C@@H]1[C@@]2(C)C[C@@]3(O)[C@H](C4=C(CC[C@]5(C)C4=CC(=O)O[C@@H]5c4ccoc4)[C@@]13C)[C@@H](O)C2=O 2356398124 WEFMUGXFDRXEKO-SERSODLGSA-N 498.528 1.772 0 1 JDAF Cc1cc(CNC(=O)[C@H]2CCC[C@H](NC(=O)c3ccc4c(c3)OCO4)CN(C)C(=O)C2)no1 2356681211 LKJYNRPIBONCJD-RDJZCZTQSA-N 456.499 1.775 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F 61946366 CMMUKIKJYLMGMW-YQQAZPJKSA-N 463.501 1.604 0 3 JDAF C[C@@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(CCC2OCCO2)nn1 96020693 BJFAVOJWOLUWET-GFCCVEGCSA-N 473.349 1.775 0 3 JDAF CC[C@H](Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13448333 ITEWLRHMISZGLU-DYVFJYSZSA-N 466.498 1.973 0 1 JDAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CS(=O)(=O)c1ccccc12 13687633 HZHZGPFRBYYBPM-OAQYLSRUSA-N 499.633 1.773 0 1 JDAF CC(C)[C@H](NC(=O)Cn1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F 13746997 DGWKCZNPZPEOIK-KRWDZBQOSA-N 492.454 1.366 0 1 JDAF 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 14779598 CXVSHWFUBVZVSW-QVAHXWBFSA-N 476.434 1.095 0 1 JDAF N[C@H](CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)O)cc1)Cc1ccccc1F 28366368 MRWXMYCVFBXAGU-ICSRJNTNSA-N 459.543 1.931 0 1 JDAF CC(C)[C@H](NC(=O)c1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 29549399 MCPMMRQMCVBHTC-KFWWJZLASA-N 459.469 1.427 0 1 JDAF O=C1[C@H]2[C@H]3CC[C@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 36187732 GIDFGKWCHWUNIN-FYQPLNBISA-N 453.992 1.960 0 1 JDAF CCOC(=O)/C=C/C(=O)OC[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 49068017 PZZMYXXAQTZXRN-FBZGKKRMSA-N 491.541 1.665 0 1 JDAF CC(=O)OCCSC[C@H]1O[C@@H](n2cnc3c(F)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 58598637 RRCMSICMNKEGDN-SCFUHWHPSA-N 456.452 1.023 0 1 JDAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 82197666 XIOLPFDKFSELHH-QNWVGRARSA-N 465.554 1.446 0 1 JDAF CC(C)(C)CS(=O)(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 95589470 FGTOHMZFSXHWMX-UHFFFAOYSA-N 454.681 1.655 0 1 JDAF COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2CO)c1 95675377 RCCDRCNDPSXTFI-HMXCVIKNSA-N 464.515 1.504 0 1 JDAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc2c(c1)OCO2 95904989 FIHAPKYKSVXIGL-HYFFOGBASA-N 483.477 1.657 0 1 JDAF O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 95906083 CDAPRJALLOAWBI-FHWLQOOXSA-N 454.955 1.209 0 1 JDAF COc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1 144519181 HTHVSNVHGMBJSO-ZDXOVATRSA-N 478.509 1.308 0 1 JDAF CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OC(=O)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 221265247 KUZMXHUSZNVZKM-PNSRMYRDSA-N 483.487 1.843 0 1 JDAF CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C5=CC(=O)O[C@@H]5O)OC(=O)[C@@H]5O[C@@]54[C@@]3(C)C(=O)C[C@@H]12 238732282 DZWMSKKYNYZQTC-LJDQUQLXSA-N 486.517 1.761 0 1 JDAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@]3(CNC(=O)C3)C2)CC1 261189548 YOXLWZAJSWCTEQ-HOIFWPIMSA-N 460.604 1.885 0 1 JDAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H](O)[C@H](O)C(=O)O)[nH]c4c3)cc2)CC1 586889222 LVPHZHVXDURYLH-SFTDATJTSA-N 467.526 1.084 0 1 JDAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc([C@H](N)N=O)cc4[nH]3)CC2)CC1 586955770 MPKYWSMKKNUMIZ-GOSISDBHSA-N 463.564 1.600 0 1 JDAF COC(=O)c1ccc(Oc2ccc3nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c3c2)cc1 587217523 BIVARDHVXNPSML-WBVHZDCISA-N 484.465 1.446 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cccc(C)c2[nH]1 587222148 GWAFZZDWVSCAIH-DOXZYTNZSA-N 458.563 1.364 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1F 1772616218 DGYDGAUPBCNPGJ-MAUKXSAKSA-N 466.452 1.713 0 1 JDAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2cccnc2)C(=O)[C@H]2C[C@@H](O)CN23)c2ccccc12 2356290771 BFEHNVLJEQKZTJ-NFBKMPQASA-N 472.545 1.802 0 1 JDAF COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2OC)cc1O 2356355384 FGDQRFWUEZLUQA-XYIDWGAPSA-N 476.434 1.095 0 1 JDAF CC(=O)O[C@H]1C[C@@H](O)C2=C[C@@H](O)[C@@H]3C[C@@H](OC(C)=O)C(C)=C([C@@H](O)C(=O)[C@]1(C)C2)C3(C)C 2356458837 UKGACUYMCUJTGU-GXIOFEFHSA-N 450.528 1.604 0 1 JDAF Cc1cc(CNC(=O)[C@H]2CCC[C@@H](NC(=O)c3ccc4c(c3)OCO4)CN(C)C(=O)C2)no1 2356681210 LKJYNRPIBONCJD-DOTOQJQBSA-N 456.499 1.775 0 1 JDAF 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COc1ccc(Nc2ncc(CN3CCN(C(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1 95554718 WNLWNUNVLRWGBW-UHFFFAOYSA-N 478.561 1.771 0 1 JDAF CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(-c3cncnc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95730971 LAMQXQQGALMYJX-JXXFODFXSA-N 456.547 1.809 0 1 JDAF COc1cccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 95810228 GEARZFJDEYGDIT-YYDVJCTNSA-N 459.591 1.943 0 1 JDAF COc1ccc([C@@H]2CC(=O)c3c(OC)cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc3O2)cc1O 103195853 HYHROPULODHLJM-VBCUTCDNSA-N 462.451 1.322 0 1 JDAF O=C1OCc2cc([C@H]3CN4CCN(C(=O)[C@H]5CCc6nc(-n7cnnn7)ccc65)C[C@H]4CO3)ccc21 148952732 KWCOFABCDVCDID-RBDMOPTHSA-N 487.520 1.042 0 1 JDAF Cc1ccccc1CSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 169328015 RLCCRQSYKYTRIC-LSCFUAHRSA-N 465.428 1.783 0 1 JDAF O=C(N[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 169362039 GXCDYGIOKHQYSO-OTJKEOIZSA-N 463.339 1.893 0 1 JDAF 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COc1ccc(-c2cc3c(N[C@@H]4CCN(C(=O)C(N)=O)CC4(C)C)c(C(N)=O)cnn3c2)cn1 203805743 MMXQHZJOJSJCDS-QGZVFWFLSA-N 465.514 1.028 0 1 JDAF Cc1ccc(C)c(-n2c(C[C@@H]3CC(=O)NC(=O)N3)nnc2SCC(=O)NC[C@H]2CCCO2)c1 207766920 AWIZACUMEPWVHR-HZPDHXFCSA-N 472.571 1.412 0 1 JDAF C[C@@H]1N[C@H](N)CC[C@@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@H]1O 263620760 MQHPMJMCBRFLML-BDEJMISXSA-N 457.957 1.096 0 1 JDAF in-vitro C[C@@H](Nc1ccccc1)c1cc(C(=O)N(C)CC(=O)O)cn2c(=O)cc(N3CCOCC3)nc12 299835036 VHRKKWWBAAZGPJ-MRXNPFEDSA-N 465.510 1.861 0 1 JDAF CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1 299865822 UQOODWFWVKWKPZ-TXWJGDGWSA-N 461.914 1.079 0 1 JDAF O=c1nc(O)c(-c2cc(-c3ccc(Br)cc3)on2)cn1[C@H]1C[C@H](O)[C@@H](CO)O1 474607947 KRKAJGLEUVMWRU-NUEKZKHPSA-N 450.245 1.674 0 1 JDAF COC(=O)[C@H]1O[C@@H](O[C@@H]2CCCc3ccccc32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356585305 LMPXNXWZALFLLM-BLQYOOPCSA-N 464.467 1.774 0 1 JDAF 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CCNC[C@](O)(CCCCCC[C@H](O)CC[C@@H]1N[C@H](C)[C@H](O)C[C@H]1N1CC=NC1)CC(=O)O 2356817239 DJAPNELMGHRHNL-SSFSMJKOSA-N 470.655 1.107 0 1 JDAF COC(=O)[C@H]1CN(Cc2cn(Cc3ccccc3)nn2)CCS(=O)(=O)N1Cc1ccccc1 96019656 GYNPIGWMWJGYRW-JOCHJYFZSA-N 469.567 1.516 0 3 JDAF CC(C)[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N1CC[C@H]2CCN(S(=O)(=O)c3ccccc3)C[C@@H]21 199359973 ZHSYPERXXNSAPP-PBASOCQRSA-N 462.616 1.272 0 3 JDAF CC(=O)N1CCN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)CC1 4048582 RYXZLRWIJYICBX-UHFFFAOYSA-N 464.526 1.846 0 1 JDAF O=C(O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCc2n[nH]cc2C1 13488037 JKYIDXULSOUUJY-UIFIKXQLSA-N 459.591 1.635 0 1 JDAF O=C(NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O)Nc1ccccc1 14969684 CSBMMYZJJBGMII-ROUUACIJSA-N 460.512 1.231 0 1 JDAF CCCCCNC(=O)[C@@H](Cc1ccc(O[C@H](CC(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O 27708797 JQEOIKODJAHHEG-IAGOWNOFSA-N 466.487 1.192 0 1 JDAF COc1cc(/C=C/NC(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)cc(OC)c1OC 28254545 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COc1cc2c(c(OC)c1OC)[C@@H]1O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]1OC2=O 103239032 SMZVBROFVIWBJB-VKUPYFBZSA-N 460.435 1.270 0 1 JDAF COc1cccc(CNC(=O)[C@@H]2C[C@H](N)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1 143935457 DUUNKOJPHNCRSC-YWZLYKJASA-N 450.499 1.827 0 1 JDAF O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@H](O)c1ccccc1 145789585 IUSJVPGXSQKJKG-LWCVALJOSA-N 452.902 1.512 0 1 JDAF Cc1nccc2c(C(N)=O)nn(CC(=O)N3[C@H](C(=O)N[C@H](C)[C@H]4CC4(Cl)Cl)C[C@H]4C[C@H]43)c12 217709787 ZMAKPKPPNQJTHO-WTIZUCLUSA-N 479.368 1.527 0 1 JDAF Nc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1 261144567 NQSZPRKIVXBBNI-KOMQPUFPSA-N 476.559 1.047 0 1 JDAF CCOC(=O)C1=C(C)N(CC(C)C)[C@]2(O)[C@H](OC)CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 299815979 MRNLEHAAJJVLHL-ZKSSIVGNSA-N 470.522 1.648 0 1 JDAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(N)c(N)cc4[nH]3)cccc12 586934199 CKQZWHOITPRRNZ-SFHVURJKSA-N 467.555 1.842 0 1 JDAF CCn1cc([C@@]2(CC(=O)C(=O)OC)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cn1 962628369 CMGMTLWJXZXDRJ-BJKOFHAPSA-N 450.495 1.926 0 1 JDAF CC(C)OC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772598088 TYBZJENVAUXPSC-QHCPKHFHSA-N 468.562 1.724 0 1 JDAF Cc1cc(N)cc(CO)c1[C@H](O)CS(=O)(=O)N1CCC2(CC1)NC([C@H]1CC[C@H](C)CC1)=NC2=O 1857541484 HBVBRLNQDACSRQ-WRWLIDTKSA-N 492.642 1.622 0 1 JDAF CC(=O)O[C@@H]1CCC(C)=C[C@]2(O)OC(=O)C(C)=C2C[C@@H]2[C@](C)(O)[C@H](O)C[C@@H](OC(C)=O)[C@]21C 2356699645 ZRTRFNHUESUSKO-BYKUIFLTSA-N 466.527 1.680 0 1 JDAF CC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@@H]1OC(=O)C(C)C 2356800289 PXBKZBZWFCFZDD-REVKTFPESA-N 478.498 1.530 0 1 JDAF CC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3cccs3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1 5433786 GCUAZVYPNHLVBG-RBUKOAKNSA-N 497.577 1.704 0 1 JDAF biogenic O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(Cl)n12 13781478 LOBYUDBWSYAVFI-KRWDZBQOSA-N 454.639 1.968 0 1 JDAF OC[C@@H]1O[C@H](n2cnc3c(NCC4c5ccccc5CCc5ccccc54)ncnc32)[C@@H](O)[C@@H]1O 26652816 QKVJNSCEBMJEIJ-VBZBYZBJSA-N 473.533 1.780 0 1 JDAF C[C@](CCC(=O)O)(NC(=O)c1ccc(CC[C@@H]2CNc3nc(N)nc(N)c3C2)cc1)C(=O)O 27864391 OTSGPZJZRLKKGY-WHEQGISXSA-N 456.503 1.296 0 1 JDAF CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCN1C(=O)c2ccccc2C1=O 28020617 OSLUAPCERJMPFN-SELNLUPBSA-N 493.541 1.573 0 1 JDAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1 59729049 QIVQYZQSCDDJSH-JGLJMMSSSA-N 460.435 1.389 0 1 JDAF biogenic CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 95899818 RZMZFCOIIAQHGY-YWWGLXIYSA-N 472.586 1.909 0 1 JDAF CCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CC[C@@H](F)[C@@H]1O)C2 96167469 UZRFJLLICAFQHT-XAEJFWIOSA-N 461.460 1.329 0 1 JDAF Cc1cc(N2CCOCC2)nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1 116822980 WWPKAMHGBQCIHB-ROUUACIJSA-N 478.532 1.550 0 1 JDAF O=C(COc1cc(-c2cnn(CCO)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)N1CC(O)C1 144867227 DKVDXFWDJIALOV-QHCPKHFHSA-N 489.450 1.903 0 1 JDAF C=[S@@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4cc(F)ccc43)n2)CC1 169694632 XTCHTCPRCZGDFP-RZQXLCLMSA-N 459.551 1.801 0 1 JDAF CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H]1O 257375844 AGQLGMXLTFMOAP-OEFZRCTESA-N 474.418 1.354 0 1 JDAF endogenous,in-man Cc1cc([C@@H](C)Nc2ccccc2C(=O)NS(C)(=O)=O)c2nc(N3CCOCC3)cc(=O)n2c1 299832045 KKDXZRIKKMODBM-MRXNPFEDSA-N 485.566 1.702 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2c(Cl)ccnc2[nH]1 587225416 OVSBHNOHKGIORQ-MKBNYLNASA-N 479.969 1.104 0 1 JDAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1ccc(C(=O)O)[nH]1 961954026 RTUSRHWJHQHBDB-RJGXRXQPSA-N 490.516 1.494 0 1 JDAF O=C1NCc2nc3ccccc3c(=O)n2[C@@H]1C[C@@]12OCN3[C@H]1N(C(=O)C31CC1)c1ccccc12 2356334918 PJFYDXKXWJTWNE-MOADCYBESA-N 455.474 1.362 0 1 JDAF CC(=O)O[C@@H]1C(=O)[C@@]2(C)CC(=C[C@H](O)[C@H]3C[C@H](O)C(C)=C1C3(C)C)[C@H](O)C[C@H]2OC(C)=O 2356738274 CINGAFSERHAIKI-MVBGPKDPSA-N 450.528 1.604 0 1 JDAF CC(=O)c1cccc(N[C@@H]2[C@@H]3NC(=O)N[C@]3(C)[C@](C)(O)[C@@]2(O)COC(=O)c2c(C)cccc2O)c1 2356806069 VNOHAZFEXSKCRL-VLNNBNGDSA-N 483.521 1.477 0 1 JDAF N=c1nc(O)c2nc([C@]34C[C@@H]5C(=O)NC(=Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)[nH]c2[nH]1 2356832000 HYYIVEUJPNVECE-IUUIHGGBSA-N 480.488 1.281 0 1 JDAF CN1[C@H]2CCN(Cc3ccc(C(=O)O)cc3)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccs1 2356834298 KANPHMDYHFTLTF-KAGYGMCKSA-N 470.595 1.916 0 1 JDAF COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1 13816890 MXFQUJLYPSXODC-RGUAHJAXSA-N 467.478 1.305 0 3 JDAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)[C@H](OC)[C@H](O)C(C)(C)O4 13436913 RTUABMSWXKMPKI-UCLSJRGTSA-N 474.462 1.853 0 1 JDAF biogenic,in-vitro Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)c(Cl)c3)ccc2n1 16951476 CEUFDEOPWBBLCY-OAHLLOKOSA-N 458.862 1.717 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccncc1 95859583 OLZDAYFSXQRXFW-PNLZDCPESA-N 476.599 1.805 0 1 JDAF CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 95889136 MJNZFKWHEZXXBN-ZAAXVRCTSA-N 453.499 1.588 0 1 JDAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2)c1cccnc1 95900952 HOUMZMKGURXYQW-QXPQREGVSA-N 453.495 1.577 0 1 JDAF NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC3CC3)c1=O)N2 101824207 GXWDPHRXGNZCRT-UHFFFAOYSA-N 483.506 1.327 0 1 JDAF COc1ccc(Nc2ncc(N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc3[nH]cnc23)cn1 113153348 ADOWSBVOHPXUHY-UHFFFAOYSA-N 495.569 1.952 0 1 JDAF O=C(NC[C@H](O)CO)c1nc(Cl)ncc1Nc1ccc(I)cc1F 169337226 CDGIQRUGHAEJFI-QMMMGPOBSA-N 466.638 1.700 0 1 JDAF O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3CCOC3)s2)s1)[C@H]1CCOC1 169697816 PWYUMXKJKCGYEY-TXEJJXNPSA-N 484.629 1.858 0 1 JDAF CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C[C@@H]1CCCO1 169701862 WPVOFVYDINZYCJ-HNNXBMFYSA-N 463.502 1.875 0 1 JDAF CN1C(N)=N[C@](C)(c2cc(/N=C(\N)c3ccc(Br)cn3)ccc2F)CS1(=O)=O 209494740 LSSMWMYJRZHNEP-KRWDZBQOSA-N 469.340 1.825 0 1 JDAF CC1(C)C(N)=N[C@@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)COC[C@H]2S1(=O)=O 210239789 ZRQWZDZYZAYTLY-DYESRHJHSA-N 457.487 1.503 0 1 JDAF N#Cc1ncc2nc1OCC=CCOc1cc(N(CCO)CCO)c(Cl)cc1NC(=O)N2 299809838 QQSHLOWMJSZWRH-UHFFFAOYSA-N 460.878 1.764 0 1 JDAF C[C@H](CSc1nc2ccccc2s1)CN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@@H]1N1CCOCC1 618016481 XDYSZVJHITYSBI-LZLXCTOHSA-N 476.628 1.422 0 1 JDAF Cc1cc2c(cc1O)[C@@H](c1cnc3c(c1)c(C)nn3[C@H]1CCS(=O)(=O)C1)N[C@H](C(=O)O)C2 963511012 RMNOHKPKLVWVQZ-ZAAXVRCTSA-N 456.524 1.802 0 1 JDAF C[C@@]1(CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@H]2C(=CC[C@H]3[C@](C)(C(N)=O)CCC[C@]23C)C1 2356317310 GLJPYFWLTCTITO-PQFAHIJJSA-N 481.630 1.628 0 1 JDAF C[C@@H]1O[C@H](Oc2cc3oc(=O)ccc3cc2-c2c(O)ccc3ccc(=O)oc23)[C@H](O)[C@H](O)[C@@H]1O 2356408020 RTUHGVCDBDVPIC-VISMVKASSA-N 468.414 1.478 0 1 JDAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ccccc4C(F)(F)F)[C@H](O)[C@@H]3O2)cn1 2356730228 PLHFWPUNYVVPOI-FAZLWPCISA-N 468.476 1.521 0 1 JDAF O=C(Cc1cccs1)N[C@H]1C[C@@H]2C(=O)Nc3ccc(C=CC(=O)N4CCOCC4)cc3C(=O)N2C1 2356745288 PMYYKNBCCUSXAD-LAUBAEHRSA-N 494.573 1.514 0 1 JDAF CNC(=N)N1CC[C@H](CNCCO)[C@@]2(C1)[C@H]1CC[C@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356832566 IBPJMZDQYZAGHG-BFFQSXABSA-N 488.629 1.106 0 1 JDAF COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cn3cccc(C)c3n2)c1OC 13637124 DIMVJGVLOZDYKD-LJQANCHMSA-N 451.527 1.667 0 3 JDAF Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)ccc1Cl 13487244 FTZLMZGSZMKQFI-UHFFFAOYSA-N 470.902 1.860 0 1 JDAF COc1cc([C@@H]2c3cc4c(cc3C[C@]3(O)COC(=O)[C@@]23OC(C)=O)OCO4)cc(OC)c1OC 15271019 POIAZYKALWSBHF-QDSKXPNFSA-N 472.446 1.719 0 1 JDAF biogenic O=C(O)CSCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)Cc2ccccc2)c1=O 25235769 SMZWEHLCQKONCN-SJORKVTESA-N 491.591 1.554 0 1 JDAF biogenic COC[C@H](C)Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C 28822413 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484.619 1.984 0 1 JDAF O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H]3CCOC3)s2)s1)[C@H]1CCOC1 169697817 PWYUMXKJKCGYEY-RYUDHWBXSA-N 484.629 1.858 0 1 JDAF CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO 255286586 ZAHCAJSTBYCUIW-NGXLYIRVSA-N 496.685 1.917 0 1 JDAF OC[C@H]1O[C@H](n2cnc3c(N[C@@H]4C[C@H]5CC[C@H]4C5)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 261178271 VKGXZNCUSVFYLW-KHTRNMHJSA-N 452.515 1.782 0 1 JDAF COc1cc2c3c(c1)O[C@](C)(CCc1ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc1)[C@@H](C2)C3=O 587453949 QHPIVOUEFMXPDB-RWTFTLCISA-N 486.517 1.013 0 1 JDAF OC[C@H]1C[C@@H](Nc2nc(N=c3cc[nH]cc3)nc(O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O 1772653597 FSABWXBVYKDHJZ-DGWLBADLSA-N 466.523 1.534 0 1 JDAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@](C)(CO)c1nnn(CCO)n1 1772655838 NIRZVGZWYBUXMS-JOCHJYFZSA-N 487.467 1.116 0 1 JDAF COCC(=O)N(C)[C@H]1CCN(Cc2cc3nc(-c4cnc(=N)[nH]c4)nc(N4CCOCC4)c3s2)C1 1857590636 NAIYZJSIJREIKA-INIZCTEOSA-N 498.613 1.077 0 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478.553 1.807 0 1 JDAF CN(C)c1cccc2cc(S(=O)(=O)NCCN3[C@H]4[C@@H]5[C@H]6C[C@@H]7[C@@H]5[C@]3(O)[C@@H]3[C@H]7[C@@H]6[C@@H]43)ccc12 653710199 MLOJPPXELWCUSU-HJVXLFLNSA-N 451.592 1.945 0 1 JDAF N=c1ccn(CC(=O)N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)[nH]1 1857617962 XMCBJEOEABCZPN-LLVKDONJSA-N 488.907 1.831 0 1 JDAF CCCC=CC=CCCc1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1C(=O)OC 2356710496 GNMYZMZOACOUID-ZVTWKCCJSA-N 452.500 1.244 0 1 JDAF C[C@H](O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O)C(=O)O 2356740427 HVOXVMJQPASPIQ-YXKWSERDSA-N 450.451 1.317 0 1 JDAF OC[C@@H]1O[C@@H](Oc2c(Br)cc(Br)cc2Br)[C@@H](O)[C@H](O)[C@H]1O 254134768 OLINLHROZJEXTO-LIJGXYGRSA-N 492.942 1.153 0 3 JDAF N=C(N)N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@@H](Cc2ccccc2)NCC(=O)O)CC1 13473940 GHWRBBJQCGYAEU-PZJWPPBQSA-N 459.591 1.418 0 1 JDAF N=C(N)c1cccc(/C=C/CCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1 29476636 FZCCKMPMORJGCY-UOBDRKKNSA-N 494.548 1.926 0 1 JDAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(S(C)(=O)=O)C3)cc1 95576241 FIPDNVBPIVBENA-UHFFFAOYSA-N 460.560 1.439 0 1 JDAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(-n4cnnc4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101035012 KSGNBXMXFPLVKJ-XXBNENTESA-N 465.466 1.157 0 1 JDAF CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@@H]12 101177537 NKEKMFGQCZYHDW-QUOFFQKHSA-N 481.597 1.898 0 1 JDAF Cc1cc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)no1 141620125 ZJSPGPLJDRIYLI-AUSHCKSDSA-N 469.429 1.821 0 1 JDAF OC[C@]12C[C@@H]1[C@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O 253648067 VIXCVSNTFYSXDO-NVTBQPJSSA-N 493.305 1.318 0 1 JDAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc12 586945985 FGESBVUUWQAEBH-HNNXBMFYSA-N 464.569 1.938 0 1 JDAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 653693900 LNEKDIPCQNTTNX-FUWISXPPSA-N 482.541 1.131 0 1 JDAF C[C@H](NC(=O)c1n[nH]c2cc(NCc3cccc(NC(=O)c4cnccn4)c3)ccc12)C(N)=O 653792894 KGNUQGOKPGHVPF-ZDUSSCGKSA-N 458.482 1.821 0 1 JDAF COc1ccc2cc(C(=O)NC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)oc2c1 1857584469 KSEVFPDPTIQYCL-JOCHJYFZSA-N 456.405 1.989 0 1 JDAF COC(=O)c1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4cccc(OC)c4)C3)C2=O)cc1 2356369220 DBEBPBDHNIRUEN-RBBKRZOGSA-N 479.533 1.040 0 1 JDAF COc1ccccc1N1CCN(C(=O)[C@@H]2O[C@H](CCN3CCC(CO)CC3)CC[C@@H]2O)CC1 2356829930 JCGGIVINUSHTFR-ODGPQVTHSA-N 461.603 1.347 0 1 JDAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(C2=CC=C[CH]N2)CC1)c1ccccc1 2356875226 VWMLXLRWQHBCIU-YPAWHYETSA-N 456.636 1.455 0 1 JDAF Cc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 61946022 GSLUEEWCAUTOBV-JQVVWYNYSA-N 493.630 1.432 0 3 JDAF Cc1ccc(C)c(C(=O)N2CC[C@@H]3NC(=O)[C@@H]4C[C@@H](NC(=O)Cc5cccs5)CN4C(=O)[C@@H]32)c1 25173458 GELHQLWRPKURIT-MOFCZTIZSA-N 480.590 1.406 0 1 JDAF biogenic O=C(N[C@@H]1CCCNC1=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)C1CCCCC1 25431152 MTPWYZDJUSFHEB-UXHICEINSA-N 458.534 1.454 0 1 JDAF biogenic CCc1c(CNc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12 27302730 ZKQYYDSDLPDDIZ-OAHLLOKOSA-N 467.486 1.412 0 1 JDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN1CCOCC1 27988128 TYZMMQCZNRBREP-SANMLTNESA-N 461.518 1.954 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]2C)cc1 34148705 NGMCECBPHRTPDZ-BKJDNDBISA-N 466.556 1.465 0 1 JDAF CSCC(=O)N1C[C@H](NC(=O)NC2CCCCC2)C[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O 34379278 ASEJLECWOWZFIY-BPQIPLTHSA-N 495.671 1.225 0 1 JDAF biogenic NCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 68246372 GGMKDASHUMEVNZ-UHFFFAOYSA-N 490.515 1.549 0 1 JDAF CNC(=O)c1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1 95584439 KSYBZGYFUCTFLA-UHFFFAOYSA-N 455.540 1.855 0 1 JDAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95715894 NJXXEPUWDZZTQV-TXGMUJQVSA-N 453.605 1.508 0 1 JDAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C 95733094 NALQGZGZTMNLHT-NPPFBWRTSA-N 490.626 1.537 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1cccc(C(=O)O)c1 95810138 KJBVXRQFCXJDBK-SPEDKVCISA-N 473.574 1.633 0 1 JDAF O=S(=O)(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccccc1 95905625 RAFUGDRBAHSTFO-NZSAHSFTSA-N 450.561 1.317 0 1 JDAF COC(=O)C(C)(C)NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1 100628153 NVHFGYPLUMMTSX-GZIHESCCSA-N 484.549 1.446 0 1 JDAF OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)c3c2CCC3)[C@H](O)[C@@H](O)[C@@H]1O 206119092 YUOWKWZMUURPCE-ZXGKGEBGSA-N 462.926 1.706 0 1 JDAF NCCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 299877835 HYNYIFGPYAQYQS-AGILITTLSA-N 497.640 1.752 0 1 JDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586946459 YLJZPNRITQENOY-UHFFFAOYSA-N 454.530 1.201 0 1 JDAF CNc1nc(N)c([C@]2(c3ccc(C)cc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)s1 963220189 MOXOHBCFBFTYCN-KXNSMUHISA-N 463.567 1.848 0 1 JDAF COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O 1857605551 INNGAVFDQLSCJJ-UHFFFAOYSA-N 462.528 1.430 0 1 JDAF CNC(=N)N1C=C[C@H](CNCCO)[C@@]23[C@H]4CC[C@@](C)(CC[C@@H]12)[C@]31C[C@](O)(COC)C(C(=O)O)=C1C4 2356373183 UDVSORZJPKKUNH-FQBOZQMMSA-N 488.629 1.286 0 1 JDAF CC[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2 2356490519 LSYLODSKINWRRM-VKILUMDQSA-N 468.506 1.001 0 1 JDAF CC(=C[C@H](C)Cc1ccccc1)CC[C@@]12C[C@H](O)[C@@](C(=O)O)(O1)[C@@](O)(C(=O)O)[C@@H](C(=O)O)O2 2356531137 ZRXQCQNNNZXCOQ-KWXWIBDWSA-N 464.467 1.192 0 1 JDAF CC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)O 2356601518 YHTMLXXWOFCLDF-NOOVBMIQSA-N 463.575 1.928 0 1 JDAF O=C(COc1ccccc1)OCC1=C(C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1 27899401 PYWUADTVINPSEC-SYEXPRJDSA-N 470.459 1.023 0 1 JDAF CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(C)c(OC)cc(O)c2c(=O)[nH]1 43020812 BWQMOHQRTWHXOT-UHFFFAOYSA-N 488.566 1.948 0 1 JDAF COc1ccccc1CN(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C 95861309 AIDUMHXRFRBIIP-YYDVJCTNSA-N 459.591 1.943 0 1 JDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCCc1ccncc1 95885534 OVUDQQHNYVDCPI-ACESQOTJSA-N 468.554 1.972 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCCc3ccccc3)O[C@@H](CO)[C@H]1O2 95901273 JMCGNFYTTKQFGL-BCHMZHATSA-N 467.566 1.930 0 1 JDAF O=C1[C@@H]2[C@H]([C@H]3C=C[C@H]2CC3)S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 101795364 HTCSCVWVCUOGIF-FVCZOJIISA-N 466.007 1.785 0 1 JDAF C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1 104634452 QWLVBRUSPPPBQO-WTIAFYNJSA-N 483.565 1.986 0 1 JDAF 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 118925378 VFUIRAVTUVCQTF-BLONBVOQSA-N 466.571 1.876 0 1 JDAF Cc1cc(-n2cnnn2)ncc1NC(=O)N1CCN2C[C@@H](c3ccc(F)c(C#N)c3C)OC[C@H]2C1 206952639 BKDSWVJRDUXYCE-IERDGZPVSA-N 477.504 1.975 0 1 JDAF CCCCS(=O)(=O)N[C@@H](Cc1c[nH]c2ccc(OCCCCN3CCNCC3)cc12)C(=O)O 473137876 ZYKKAEFWOIOGMD-QFIPXVFZSA-N 480.631 1.947 0 1 JDAF COC(=O)N1c2c(OC)cccc2[C@]23CCN4CC=C[C@](C(=O)O)(CC[C@@H]2[C@]1(O)C(=O)OC)[C@@H]43 2356630239 HTNHBWITZORDGY-IACRWDHHSA-N 472.494 1.506 0 1 JDAF CC(C)(C)NC[C@H](COc1ccccc1C1=CCCC1)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356659600 KQTVTDLKTVBXRO-TWSPXQGKSA-N 465.543 1.298 0 1 JDAF 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 2356741698 KXBJSCLFLJEGIJ-UPWLNVKNSA-N 498.613 1.198 0 1 JDAF C[C@H](CCO)CC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356789888 DVQIVIBANSYWRO-PPHKNBILSA-N 484.674 1.439 0 1 JDAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(C3=CC=C[CH]N3)CC2)cc1 2356831688 SMKWJQUJWFJHGJ-FSSWDIPSSA-N 486.662 1.464 0 1 JDAF C[C@H](CCC[C@@](C)(O)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356853774 RJBAIEHCVCAFCF-BIVDEWFMSA-N 484.674 1.583 0 1 JDAF CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2O[P@@](=O)(O)OC[C@H]2[C@H]1OC(=O)CCC 36379001 ZKSUYDZTGVUZGX-VBJMPTANSA-N 469.391 1.895 0 3 JDAF biogenic,in-vitro O=C(NC[C@H](O)C1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 6745846 ISZBFPJCHSOENQ-SFHVURJKSA-N 463.460 1.959 0 1 JDAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(CN)c1 13553583 MMUXKBRMCSINMU-UHFFFAOYSA-N 454.552 1.874 0 1 JDAF N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ncc(Br)s2)C1 27642736 JKFWLLNNVJTGKL-SSDOTTSWSA-N 454.281 1.979 0 1 JDAF O=C(NCC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCO)OCc1ccccc1 82197198 LRUNLTRWXXFTHJ-GOTSBHOMSA-N 483.565 1.640 0 1 JDAF COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(C)[C@@H](C(=O)NCCN3CCCCC3)[C@@H]2CO)cc1 95666214 RDYYAGVYJSNSHQ-YQIMAOPZSA-N 480.609 1.719 0 1 JDAF COc1cccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 95810166 CFCAPIQLQJKCRL-NPPFBWRTSA-N 488.589 1.975 0 1 JDAF CC(=O)N1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@@H](C(=O)NC1Cc3ccccc3C1)[C@@H]2CO 95879727 YNJXMBHPWDGBDQ-BPHNFWMXSA-N 484.556 1.704 0 1 JDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)NC1CCC1 95884712 XHILUSSLVUEFFS-CUDHKJQZSA-N 472.991 1.697 0 1 JDAF CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@@H](C)CO 95899225 APPCZAALLCDYNG-TXPKVOOTSA-N 485.582 1.746 0 1 JDAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCNC(=O)C4)nc3n2)cc1CO 138869525 AYMFOFYDVCDELI-HNNXBMFYSA-N 464.526 1.354 0 1 JDAF C[C@@H]1OC(=O)c2c(O)cc(NCCN3CCN(C)CC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C 201703520 YRQWFJSQGRIOEF-LPNBEJBMSA-N 487.597 1.497 0 1 JDAF CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1 299883312 RCJQHZLGXIBHHI-NJDAHSKKSA-N 461.559 1.682 0 1 JDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)/C(=C\N(C)C)Oc1c2c(=O)n(C)c(=O)n1C 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456.543 1.720 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@H]2N1C(C)=O 95879870 FIACIUGYBWXERZ-FAKCZBOPSA-N 465.506 1.437 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCN3CCCC3)N(C(=O)NC(C)C)[C@@H]21 95881609 PNJNHSHUQBINAQ-UGGRTMCYSA-N 471.602 1.175 0 1 JDAF CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95888077 LLYWWVMJCMZWQI-QFUCXCTJSA-N 459.543 1.911 0 1 JDAF O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3cccnc3)nn2)O[C@H]1CO)c1ccc(F)cc1 95905260 CZZTVBKTEJCOPG-DSKINZAPSA-N 461.519 1.756 0 1 JDAF COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1 95906496 HVUNBIMUUOMMCT-ZLGUVYLKSA-N 466.531 1.841 0 1 JDAF N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(F)c1 145958235 YIJFGJUDHTTZSG-ZDUSSCGKSA-N 465.459 1.757 0 1 JDAF CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(N=O)[C@H](c2cccnc2)[C@@H](C(=O)OCC)S1(=O)=O 169306970 UKDGKOJTJWRKER-MHORFTMASA-N 462.484 1.534 0 1 JDAF 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Cc1cc2c(C(N)=O)nn(CC(=O)N3[C@H](C(=O)N[C@H](C)[C@H]4CC4(Cl)Cl)C[C@H]4C[C@H]43)c2c(C)n1 210876826 DZMGJOSQUOVNEZ-NUBFFXPESA-N 493.395 1.835 0 1 JDAF CC(C)=CC(=O)O[C@H]1[C@H](O)[C@@H](O)O[C@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@@H]1O 238739417 XVEVCPOACUOIOH-ZVLRYKEQSA-N 470.474 1.400 0 1 JDAF O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 299811773 VPEGTQZAIXKGNB-ILRDRHFLSA-N 451.980 1.395 0 1 JDAF COc1ccc2ncc(=O)n(C[C@H](N)[C@H]3CC[C@H](NCc4ncc5c(n4)NC(=O)CO5)CC3)c2c1 299822399 CVQXOFORJWCSME-ZOBUZTSGSA-N 479.541 1.202 0 1 JDAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cccc(S(=O)(=O)NCC(N)=O)c3)nc2c1 586936801 VEYRWUAPLVIDMW-UHFFFAOYSA-N 481.328 1.933 0 1 JDAF COC(=O)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2n1 586961209 QILXHPZFWBRODY-UHFFFAOYSA-N 469.479 1.686 0 1 JDAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c(O)nc(N)nc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177090 OUCSGIKZMNUHLR-DTORHVGOSA-N 497.510 2.005 0 1 JDAF 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CN(CCO)c1cc(C(=O)O)nc2c(-c3ccc(F)c(CO)c3)nc(N3CCOCC3)nc12 143065654 QOECAUYLALIXQO-UHFFFAOYSA-N 457.462 1.287 0 1 JDAF COc1ncc(-c2cccc(S(=O)(=O)Nc3ccccc3S(N)(=O)=O)c2)c(OC)n1 147091391 FFJLIRSJLDZHKY-UHFFFAOYSA-N 450.498 1.609 0 1 JDAF CCOC(=O)[C@@H]1[C@H](c2ccccn2)N(N=O)[C@H](c2ccccn2)[C@@H](C(=O)OCC)S1(=O)=O 169306774 JWKQXMHLFAXYNV-MHORFTMASA-N 462.484 1.534 0 1 JDAF COc1cc([C@H](OS(=O)(=O)O)[C@H](CO)Oc2ccc(/C=C/C(=O)O)cc2OC)ccc1O 535384638 DYRUQHNXUJVUOG-ZZJJIUHASA-N 470.452 1.808 0 1 JDAF in-vitro CC[C@]1(c2cnc(NC(N)=S)nc2O)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962643964 SOEQXBPUVJCJBJ-DYZYQPBXSA-N 457.434 1.989 0 1 JDAF COCC1=CCc2cc(OC)ccc2-c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)cc21 2356427124 OZQFFZHCPIKJER-KJWQXZETSA-N 474.506 1.135 0 1 JDAF CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 2356532239 VBTFUDNTMCHPII-BDTNDASRSA-N 466.538 1.696 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NS(=O)(=O)c3ccccc3)CN12)NCc1ccc(F)cc1 2356873045 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COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN)cs2)c1 82084244 ZYCXCXQWIZIJPX-KRWDZBQOSA-N 482.584 1.254 0 1 JDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(C)CC1 95663797 QPZHUVZKMSJJHL-LJQANCHMSA-N 473.599 1.622 0 1 JDAF CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccn1 95881744 SQYOPUXXKNICGN-XSEFMFLKSA-N 476.508 1.990 0 1 JDAF O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3cccnc3)nn2)O[C@H]1CO)c1ccc(F)cc1 95905264 CZZTVBKTEJCOPG-QFUCXCTJSA-N 461.519 1.756 0 1 JDAF C[C@]12CC[C@H]3[C@@H](CC=C4C[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 118913668 GLONBVCUAVPJFV-ZBUHHEGYSA-N 464.555 1.796 0 1 JDAF endogenous,in-man N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@H](CC(=O)O)C(=O)O)s2)c(F)c1 145963884 HCTJKQXXQCXJBI-GFCCVEGCSA-N 451.432 1.367 0 1 JDAF C=[S@@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4c(F)cccc43)n2)CC1 169694612 VHCBZKQJALSACU-RZQXLCLMSA-N 459.551 1.801 0 1 JDAF CN1CCN(C(=O)C[C@H](Nc2ccnc3cc(Cl)ccc23)C(=O)N2CCN(C)CC2)CC1 299837128 JBYCEVNPKDTZNY-NRFANRHFSA-N 458.994 1.607 0 1 JDAF COc1cc2c3c(c1)O[C@@](CNC(=O)CCC(=O)O)(c1ccc(S(C)(=O)=O)cc1)[C@@H](C2)C3=O 587449540 PDTQVHZNYIYUSJ-SBUREZEXSA-N 473.503 1.723 0 1 JDAF COc1ccc(C[C@H](NC(=O)CN)C(=O)N2CCC[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1 1857749328 UWNRDWXAQBTLNF-UDHRYINSSA-N 482.625 1.613 0 1 JDAF CC(C)(O)[C@@H]1Cc2c(cc3oc([C@@H](O)C[C@H](CO)NC(=N)N)cc(=O)c3c2OC2CCCC2)O1 2356292260 FYFSPLBEPQYPPN-RAJNIJHNSA-N 475.542 1.456 0 1 JDAF OC[C@H]1O[C@@H](Oc2ccc(CCCC[C@H](O)CCc3ccc(O)cc3)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356644544 KDQGRLNHKIGLNJ-PKTSBDQBSA-N 462.539 1.277 0 1 JDAF CC[C@@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O)[C@H]([C@@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 15148513 HKVWXVBVZUGSNU-REEYFZFVSA-N 462.495 1.512 0 1 JDAF O=C(NC[C@@H]1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 34858135 SIWWPSYOQKLYLY-OAHLLOKOSA-N 469.519 1.882 0 1 JDAF Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 82165956 IPKVJQNFWGCPJR-PKTZIBPZSA-N 487.645 1.750 0 1 JDAF O=C(N[C@@H]1C=C[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO)c1cnccn1 95678119 USGDOGGJJOICMT-MQSCRBSSSA-N 450.539 1.762 0 1 JDAF COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 95905766 RSZRMTQCZPOWEB-TYPHKJRUSA-N 463.556 1.026 0 1 JDAF CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@H]2CCC[C@H]21 100425257 RTMXJAWQJQDFPV-WCQYABFASA-N 454.530 1.414 0 1 JDAF NC(=O)CC1(NC(=O)c2cc(OCC(F)(F)F)c(C3(F)CCC3)cn2)CS(=O)(=O)C1 149256783 RDWUQHHXJWXEON-UHFFFAOYSA-N 453.414 1.144 0 1 JDAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc1)CC2=O 587483609 FRFIPICNZMVIRE-GAJHUEQPSA-N 490.534 1.832 0 1 JDAF O=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCO[C@@H](Cc2ccccc2)C1 1857612119 HVZUCHCULQHYGS-QFIPXVFZSA-N 451.571 2.000 0 1 JDAF CCCCCn1c(=O)c(C(=O)NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(O)c2nn(CCO)cc21 1911578825 QAEUJUZFVAFPJQ-FNZWZJOASA-N 458.559 1.900 0 1 JDAF C[C@@H]1NC(=O)c2ccccc2NC(=O)[C@H](C)N(C)C(=O)c2ccccc2NC(=O)[C@@H]2CCCN2C1=O 2356797383 NVSUHJAZVANJAH-QYWGDWMGSA-N 491.548 1.847 0 1 JDAF CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)cc1 61949107 KRYFVJNDNLNPTM-NRAIQUKZSA-N 451.910 1.849 0 3 JDAF COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3ccc(C)cc3C2=O)cc1 756178 IDOBCUVJPBBBSF-HSZRJFAPSA-N 466.538 1.588 0 1 JDAF Cc1nc2nc(N)nc(N)c2c(C)c1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 1915179 FHARHFUHOUWOHC-HNNXBMFYSA-N 467.486 1.466 0 1 JDAF Nc1nc2ncc(COC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)nc2c(=O)[nH]1 13474434 FXHPYKIZNUUZSU-SFHVURJKSA-N 474.477 1.876 0 1 JDAF CN([C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(=O)(=O)N1CCCC1 14979563 GJDMGRQVNYSRDY-INIZCTEOSA-N 479.534 1.125 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CN21)NCc1ccc(F)cc1 15707673 QDKNVAXFNDNBSY-ZVDOUQERSA-N 492.548 1.281 0 1 JDAF biogenic COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)NC2CCCCC2)CN1C(=O)c1cccn1C)C(C)C 25166697 WGUGBUAIWYXWJQ-YZGWKJHDSA-N 475.590 1.554 0 1 JDAF biogenic O=C1NC(=O)C(c2cnc3ncccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2 28124013 UNNVCPOJKXBSGS-UHFFFAOYSA-N 497.515 1.519 0 1 JDAF C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 28760734 ALBIKEBDMFHVIL-PQPSXAJUSA-N 462.536 1.284 0 1 JDAF CCOC(=O)[C@](Cc1ccc(NS(=O)(=O)O)cc1)(NC(=O)OCc1ccccc1)C(=O)OC 36179162 IYXIQCGLNMFLPJ-OAQYLSRUSA-N 480.495 1.845 0 1 JDAF CN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCN1CCCC1 95793530 HTQUSGXKAITTPM-YPLLULCQSA-N 462.594 1.824 0 1 JDAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O2 95856244 IGDQWSJWXZKUIQ-DOXZYTNZSA-N 470.592 1.328 0 1 JDAF CS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4c(F)cnc5[nH]ccc45)cn3)C2)CC1 118806796 XCIJORQNJVXXGZ-UHFFFAOYSA-N 457.535 1.914 0 1 JDAF 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@]34C)[C@@H]1CCC2=O 140019528 VFUIRAVTUVCQTF-GYFJWSTRSA-N 466.571 1.876 0 1 JDAF in-vitro O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(OCCN3CCOCC3)ccc1-2 220198308 KCTPBXDCXFBFBT-HXUWFJFHSA-N 492.532 1.791 0 1 JDAF CC1(C)C(=O)CC[C@@]2(C)[C@@H]3CC[C@](C)([C@H](O)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC3=CC[C@H]12 238733863 XTNGWYOZSRJULE-WYUYHBTLSA-N 482.614 1.312 0 1 JDAF C[C@H](O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C 255235219 MMAFNNBLJJXUCU-LPLOGWGSSA-N 496.641 1.102 0 1 JDAF O=C1[C@H]2[C@@H]([C@H]3CC[C@H]2O3)S(=O)(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 261101123 GIDFGKWCHWUNIN-UAFMIMERSA-N 453.992 1.960 0 1 JDAF 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 504231022 OQTAMHKNOCDEJY-VKXQYLOKSA-N 456.499 1.826 0 1 JDAF biogenic CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(O)nc(S)nc2[nH]1 586936984 PJXVZFFCHFTZNK-SNVBAGLBSA-N 477.977 1.455 0 1 JDAF Cc1c([C@@H](O)CN2C[C@H]3CCN(C(=O)c4ccc(-n5cnnn5)nc4)C[C@H]3C2)ccc2c1COC2=O 1772632713 CDBNEDUFHVAVGB-HMFYCAOWSA-N 489.536 1.164 0 1 JDAF COC(=O)CN1CCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1 1857570008 YWUPMPNKYIAUJA-UHFFFAOYSA-N 456.510 1.942 0 1 JDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)Nc4ccc(OC)cc4)[C@@H](O)[C@@H]3O2)cc1 2356288854 LRKBGNYUHBMYJT-BRUFLCKMSA-N 485.537 1.818 0 1 JDAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3[C@H](CCN3Cc3ccccc3)N2C)CC1 2356301203 XTBFVTURZGXKLG-FUPPJEDESA-N 456.587 1.252 0 1 JDAF C[C@H]1C(=O)O[C@@]23CC[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@@]4(C)[C@H]2CC[C@@H]1C3 2356666790 CTRVFGREZUILOP-VYXNUDHFSA-N 496.597 1.284 0 1 JDAF CN1CCN(C(=O)C[C@H]2CCNC[C@H]2Cc2cc(CNC(=O)c3ccccc3C(=O)O)on2)CC1 2356864300 VTHORHUAZUQMLK-QZTJIDSGSA-N 483.569 1.235 0 1 JDAF C[C@@H]1C(S[C@@H]2N[C@H](C(=O)Nc3cccc(C(=O)O)c3)CS2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@H]12 4102293 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CNC[C@@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@H]3CCC[C@@H]4[C@@](O)(COC)C(C(=O)O)=C(C1)[C@]432 103524681 JUQJSBVASWGXEN-APJNFOMGSA-N 458.603 1.781 0 1 JDAF biogenic,in-vitro COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C(=O)CO3)cc1 206068720 LWXXKDXTQCSXOD-PGPONNFDSA-N 450.871 1.029 0 1 JDAF COc1ccc(C(=O)C2CCN([C@@H]3CCN(CC(=O)Nc4nncc5c4CCCO5)C3=O)CC2)cc1 207771612 JDZOLLKCZDHXOE-OAQYLSRUSA-N 493.564 1.945 0 1 JDAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC(S(=O)(=O)CC3CC3)C2)CC1 261151623 PBMSYMAXWBFPCU-QAQDUYKDSA-N 481.644 1.792 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)cnc54)C[C@H]3CN2)c1C 473179624 ZIBROJNRLAFASA-CBQOVEMMSA-N 487.543 1.943 0 1 JDAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)[C@@H](C)O)cc1 586938884 ZDBFSAQKBKMPDB-VFNWGFHPSA-N 459.572 1.724 0 1 JDAF C[C@@H](NC(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1ccc(F)cc1 1857772698 SMHSUEHWZGQAFK-UGFHNGPFSA-N 455.439 1.244 0 1 JDAF CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H]([C@H](O)c2ccccc2)N(C)C1=O 2356716876 AQBNNSWAQPPMPF-UCEGJLSESA-N 480.565 1.849 0 1 JDAF Cc1cccc2c1NC(=O)[C@H](C)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O 787522 DCPMQIFPSZEJMC-SIKLNZKXSA-N 464.566 1.838 0 1 JDAF COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(=O)C1CCCCC1 5396050 WZXDPCBXHMYBAL-DYESRHJHSA-N 472.586 1.664 0 1 JDAF biogenic N=C(N)c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 13487238 RDSVRCGNSLPORJ-UHFFFAOYSA-N 462.495 1.513 0 1 JDAF CCCOc1ccc(NC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1 13780809 ALQXBWHXWIDDKS-GRXQJBFDSA-N 485.501 1.014 0 1 JDAF COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(=O)C1CCCCC1 25417410 WZXDPCBXHMYBAL-UTKZUKDTSA-N 472.586 1.664 0 1 JDAF biogenic COc1ccccc1OC[C@@H](O)CNCCC(=O)Nc1ccc(C2=NNC(=O)C[C@@H]2C)cc1 27103183 WORIMAVEOZDMHV-LPHOPBHVSA-N 454.527 1.913 0 1 JDAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O 40393583 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O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1 95906120 VEYZDMVKZGNAFL-DFQSSKMNSA-N 457.568 1.005 0 1 JDAF CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)C[C@@H]12 100779110 HQKQACOUFFEUAD-OCSZSZNXSA-N 484.501 1.908 0 1 JDAF endogenous,in-man Clc1ncnc2c1ncn2C[C@@H]1CC(C2=NN[C@H](Cn3cnc4c(Cl)ncnc43)C2)=NN1 220920062 DMGNMMZUZFVLNV-UWVGGRQHSA-N 471.316 1.409 0 1 JDAF CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)CNC(=O)CC(C)C 253683808 IHHVMDSNNWEVBU-GBESFXJTSA-N 456.628 1.098 0 1 JDAF COc1ccc2nc([C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)[nH]c2c1 587223991 LIGADJUFFJVZAG-KSMMKXTCSA-N 474.562 1.065 0 1 JDAF CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356522710 PSRSTOVXIJTKGG-AKZSSJSASA-N 486.602 1.516 0 1 JDAF O=C(NCC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCO)OCc1ccccc1 4500281 FZMQESAYSUMFTR-NHCUHLMSSA-N 455.511 1.208 0 1 JDAF COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(N)cc(C(=N)N)c4)C3=O)cc2c1 13800316 QYBYIJVOSNTBCB-NRFANRHFSA-N 467.551 1.794 0 1 JDAF CC(C)C[C@H](NC(=O)COc1ccccc1Cc1ccccc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819223 YMYGKHWZVMKILN-RLSLOFABSA-N 454.523 1.937 0 1 JDAF C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O 14950092 PHLKBODTBJLXRD-WFASDCNBSA-N 471.988 1.681 0 1 JDAF in-vivo CC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H]1CCCCNCCCCCCNC1=O)P(=O)(O)O 26577729 VQRAQARVKZXXCJ-GUDVDZBRSA-N 462.572 1.839 0 1 JDAF COc1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1 36446460 ZNHJXYJGHLJRPQ-XMXZMMKCSA-N 484.465 1.826 0 1 JDAF COC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1 43010391 XCUPGEALSJOECC-IBGZPJMESA-N 454.483 1.622 0 1 JDAF CNC(=O)c1ccc(OC)c(O)c1-c1c(C(=O)NC)ccc(OC)c1OCCN1CCOCC1 53243446 NMEQBLQJPIQMLG-UHFFFAOYSA-N 473.526 1.507 0 1 JDAF CCOC(=O)/C=C1\C(OC(C)=O)=C[C@@H](COC(C)=O)O[C@@H]1OCC(=O)NCc1ccccc1 66259606 BKTLDSDZZFRKFI-YWMMNZTESA-N 461.467 1.544 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NC(=O)c1cccc(CN2C[C@H]3CN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCN3C2=O)c1 64447704 NYKNDBDHHTXCLR-QZTJIDSGSA-N 489.498 1.611 0 1 JDAF O=C([C@H]1CCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccncc2)CC1 84712917 HEZRSHOUECQBJY-HNNXBMFYSA-N 458.569 1.446 0 1 JDAF O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccc(Cl)cc1 95676954 SNSIFAOUIDJYAO-WDSOQIARSA-N 485.006 1.970 0 1 JDAF COc1cccc(CN(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 95818517 RQWMQWHENJCHFR-MSYCTHLASA-N 459.591 1.943 0 1 JDAF COCC(=O)N1CC2(CN(C(=O)c3cccnc3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95868828 ZGENQOVPJRLUHE-IBGZPJMESA-N 450.495 1.487 0 1 JDAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1Cc1ccc2c(c1)OCO2 95879717 INOQMISSFFXNPQ-KYXKYNKESA-N 488.544 1.939 0 1 JDAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2S(=O)(=O)c1ccccc1F 95879915 VNYNTKSWIIIEPI-MWRLGJARSA-N 499.520 1.575 0 1 JDAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cnccn1 95906575 WWMPYXXHSSZZRZ-LESCRADOSA-N 454.936 1.137 0 1 JDAF NC(=O)C12CC3C[C@H](C1)C(NC(=O)[C@@H]1SCCN1S(=O)(=O)c1cccc(F)c1)[C@H](C3)C2 101390287 WTIOFKPQJJIQHC-CRIQWBJASA-N 467.588 1.686 0 1 JDAF CNC(=O)NC[C@H](O)CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 101531668 KGYFYWOINIACPZ-YRPNKDGESA-N 469.586 1.598 0 1 JDAF COC(=O)N1c2c(ccc(O)c2OC)[C@@]23CCN4CCC[C@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 195296161 QMHWHFWJDPTIQE-PCYHMHGQSA-N 458.511 1.920 0 1 JDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 195408657 YHKWYEVNKALBPI-SKNMWMDOSA-N 458.521 1.690 0 1 JDAF CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@@H]2CN1CCSCC1 299874396 BILQQCVQOWGXPF-DUKJLXBQSA-N 469.600 1.483 0 1 JDAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(C(N)=O)c4[nH]3)cccc12 586939036 ZRSKDXILANEAFW-KRWDZBQOSA-N 480.550 1.776 0 1 JDAF CN(C)C(=O)c1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1 586955413 IAEAKPZVEYVOSF-UHFFFAOYSA-N 476.603 1.578 0 1 JDAF C[C@H]1CCc2c(sc3ncn(C[C@@]4(C)c5[nH]cnc5C[C@H]5C(=O)N6CCC[C@H]6C(=O)N54)c(=O)c23)C1 963199599 CGBJVVBNIKAKLS-VNWFTHRNSA-N 492.605 1.979 0 1 JDAF CC(=O)N1CCN(c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)CC1 1772654802 UOSLCQSLVAQDDX-HSZRJFAPSA-N 466.582 1.269 0 1 JDAF OC[C@@H]1O[C@H](O[C@H](CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O)[C@@H](CO)[C@@H]1O 2356339422 LUTXQCYAZCYAHY-BKRVVSEKSA-N 476.566 1.876 0 1 JDAF C[C@@H](O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C 2356463036 MMAFNNBLJJXUCU-FUJSZAMNSA-N 496.641 1.102 0 1 JDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)C=C(C)C(=O)O[C@H]3C[C@H]4C[C@@H](O)C[C@H]3N4C)C[C@H]1N2C 2356497263 IWXPYZSPSNEUBJ-NXPXZATMSA-N 490.597 1.728 0 1 JDAF COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@H](OC)[C@](O)([C@H]1OC(=O)C=C1OC)[C@@H]3O 2356515100 ACLVPWVUGXKSQL-HOUBMWHVSA-N 488.445 1.081 0 1 JDAF CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H]([C@@H](O)c2ccccc2)N(C)C1=O 2356716874 AQBNNSWAQPPMPF-OPXVNJCFSA-N 480.565 1.849 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2-c2ccc(N(C)C)cc2)cc1 2356867905 WXHANKRIDAFEEG-NCYKPQTJSA-N 470.555 1.400 0 1 JDAF Cc1sc2ncn(CC(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2c1C 2924832 OQHDXKFAPQJZFB-UHFFFAOYSA-N 457.531 1.679 0 3 JDAF COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)c2cccs2)C3=N1 12510094 DSMUGKTUNMVQMS-KTFOVYJUSA-N 481.530 1.724 0 3 JDAF COc1cc2oc(=O)c(CC(=O)N[C@H](CCSC)C(=O)N[C@H](C)C(=O)O)c(C)c2cc1OC 15967825 MXAGJZPOSARCKA-IUODEOHRSA-N 480.539 1.488 0 1 JDAF biogenic COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)NC(C)C 25421745 KVKPIBSJIIFKEC-VQTJNVASSA-N 457.531 1.019 0 1 JDAF biogenic CCCCCN[C@H]1CC(=O)O[C@@H]1[C@@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 27989354 WTQDBMGOLXKXQG-MPZIGZFASA-N 476.570 1.829 0 1 JDAF CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C)C[C@H](C4=CC(=O)OC4)O[C@H](CC[C@]1(O)CO)[C@H]32 72112104 ROPQJIBJNYFSAT-ILXDFJSXSA-N 466.527 1.288 0 1 JDAF in-vitro Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](C)C(=O)N2 82166085 FRIGCKWRIFWVFO-CNNODRBYSA-N 454.571 1.951 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@H]1CN(C)C 95854622 FCGHIMQEYRADAY-MPGHIAIKSA-N 465.576 1.003 0 1 JDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1)N1CCN(c2ccccc2)CC1 95885888 GYVLTVHDNZIDTI-MFYODDQASA-N 494.592 1.570 0 1 JDAF CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]21 95887177 WWAGOAOIMIOBRQ-NLPWIYRPSA-N 488.629 1.496 0 1 JDAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCS(=O)(=O)c3cc(Cl)ccc32)CC1 101441305 ZYTJLPCJUVGACS-WOVMCDHWSA-N 492.063 1.937 0 1 JDAF COCCN1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2cccc(F)c2S(=O)(=O)C3)C1 112942337 MPWLFBVAYNHZHQ-INIZCTEOSA-N 492.573 1.732 0 1 JDAF C[C@@H](O)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-c4nnc(C(C)(C)C)o4)n3)n(C)n2)CC1 145534895 INFABNNEKSYVBX-GFCCVEGCSA-N 469.550 1.679 0 1 JDAF CNc1ncnc2c1nc(SCc1ccccc1)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 169320319 FFZMGTHDWLRNOK-LSCFUAHRSA-N 465.428 1.934 0 1 JDAF CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2NCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 169334812 YJOUUVYVTVPJEE-VNHVOUQCSA-N 468.520 1.889 0 1 JDAF O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 299811774 VPEGTQZAIXKGNB-STEAMIEHSA-N 451.980 1.395 0 1 JDAF O=C(O)c1cccc2c1CCN[C@]2(Cn1nnc(N2CCOCC2)n1)c1ccc(Cl)cc1 963133861 UENQWRJTFUFARS-JOCHJYFZSA-N 454.918 1.951 0 1 JDAF NCC(=O)NC1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1 1772636672 QYIBJHOCAYBTEG-UHFFFAOYSA-N 487.515 1.028 0 1 JDAF 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 1857538829 SNUDIPVBUUXCDG-MXYBEHONSA-N 497.639 1.666 0 1 JDAF C=CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1 1857772965 WLOUVGZQRSBGGU-IBGZPJMESA-N 478.553 1.668 0 1 JDAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)Nc4cccc(Cl)c4)[C@H](O)[C@H]3O2)cn1 2356289975 FRDBAGATZQRWFK-GCLMUHHRSA-N 463.922 1.187 0 1 JDAF CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@@H]([C@H](O)c2ccccc2)N(C)C1=O 2356716877 AQBNNSWAQPPMPF-ULAMTYHHSA-N 480.565 1.849 0 1 JDAF CC(C)C(=O)O[C@@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2ncccc2O)COC(=O)[C@@H]1Cc1ccccc1 14853348 LATFDMCUVSRKNK-CQSHLORDSA-N 484.505 1.801 0 1 JDAF biogenic Cc1ccc(S(=O)(=O)NCCN2CCN(CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 22790659 CCAOXFHSIMJBQQ-UHFFFAOYSA-N 480.656 1.178 0 1 JDAF CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 22938344 DMEMDJCFIUUGIZ-UHFFFAOYSA-N 453.547 1.607 0 1 JDAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NCCc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O 28864792 JCBKSAPXABGBEZ-XHSDSOJGSA-N 473.382 1.507 0 1 JDAF C[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN 95579950 MAUGNQAVJWFOOZ-IERDGZPVSA-N 493.029 1.914 0 1 JDAF in-vitro COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 95892043 KPFLWRSXWCRGEA-YFVAEKQCSA-N 476.574 1.110 0 1 JDAF CN(C)C(=O)[C@@H]([C@H]1CC[C@@H]([C@@H]2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1 100071174 LWSSLJBOFVYJKZ-RFLLJTPXSA-N 452.550 1.546 0 1 JDAF CCOc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1 144526076 VZKDFUYTJCVISC-UMCMBGNQSA-N 492.536 1.698 0 1 JDAF CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccccn3)n2)CC1 204768947 PQZUGWFCUGETCB-UHFFFAOYSA-N 466.527 1.701 0 1 JDAF N[C@H]1CCN(C(=O)c2cc(-c3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)cs2)C1 205018492 VOORUZPHJGXVFC-LDFHSBOYSA-N 478.538 1.386 0 1 JDAF C[C@H](Nc1nc(N)nc(N)c1C(N)=O)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1 220859622 OSFSTZQFWAFUBG-VIFPVBQESA-N 451.878 1.661 0 1 JDAF Cc1cn([C@H]2C[C@H](n3cc(CCCOc4ccc5ccc(=O)oc5c4)nn3)[C@@H](CO)O2)c(=O)nc1O 1911581557 JDECMPHXKKFPMS-CEWLAPEOSA-N 495.492 1.488 0 1 JDAF CN1[C@H]2CCN(Cc3ccc(C(=O)O)cc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccccc1 2356808771 AJWYQHSGCWERGO-GPXNEJASSA-N 464.566 1.855 0 1 JDAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4ccccc4OC)[C@@H]32)cc1 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491.614 1.964 0 1 JDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1Cc2ccccc2C1 95885977 SLIQGYDKDOTZNS-QPXUXIHVSA-N 465.550 1.505 0 1 JDAF O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 101766053 OYKWQQNVPZJCBJ-LNMJFAINSA-N 453.996 1.619 0 1 JDAF CN(C)c1ncnc2c1ncn2C[C@H]1CC[C@H](COC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC1 101989114 DPFQFVFZZOQZEO-XHSDSOJGSA-N 489.581 1.141 0 1 JDAF CC1(C)c2cc(C(=O)NCCNS(N)(=O)=O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114802135 DPNWBUAZGSWRDN-UHFFFAOYSA-N 451.508 1.433 0 1 JDAF Cc1c([C@@H](O)CN2C[C@H]3CCN(C(=O)c4ccc(-n5cnnn5)nc4)C[C@@H]3C2)ccc2c1COC2=O 205501101 CDBNEDUFHVAVGB-FGSXEWAUSA-N 489.536 1.164 0 1 JDAF Cc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)ccc(F)c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c1c(N2CCN(C)CC2)c2cccnc2n2c(CN3CCOCC3)nnc12 299822753 CJIRIWKUESILHD-UHFFFAOYSA-N 466.590 1.344 0 1 JDAF 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 617995257 ATDILMLBOZKFGI-XENAWRAGSA-N 459.539 1.718 0 1 JDAF COC(=O)C1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@H]3Cn2cc(-c3cccc(O)c3)nn2)CC1 2356852918 QUQJGIPOTAUDQD-HFSMHLIXSA-N 453.543 1.773 0 1 JDAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)CC(=O)N2 755967 ZTBJDOTVVPTAMI-QFIPXVFZSA-N 464.566 1.757 0 1 JDAF COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2CC(=O)Nc3ccccc3C2=O)cc1 777427 IQXDFTQYPPZLPI-QFIPXVFZSA-N 452.511 1.279 0 1 JDAF O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cncn1 13579405 XMPKUEYZNYMSHN-UHFFFAOYSA-N 466.452 1.739 0 1 JDAF CC(C)[C@H](NC(=O)Cn1cc(Cc2ccccc2)cc(NC(=O)C(=O)O)c1=O)C(=O)C(F)(F)F 13738577 HSFMWIAHJVBJKU-KRWDZBQOSA-N 481.427 1.734 0 1 JDAF COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)cc(OC)c1OC(CO)CO 14689361 UDNVBKBWANAIGZ-AVRDEDQJSA-N 464.511 1.579 0 1 JDAF biogenic O=C([C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1)N1CCN(C2CCCCC2)CC1 20511183 NZWOYMHGINRENU-HXUWFJFHSA-N 484.663 1.259 0 1 JDAF CN1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 21290170 NRTKDGANVXKTQD-QHCPKHFHSA-N 479.606 1.787 0 1 JDAF CCCCN[C@@H]1CC(=O)O[C@H]1[C@@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 27999102 QCFXKCIMDGJTBN-RFPDKSMJSA-N 462.543 1.439 0 1 JDAF Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C 95810173 RMZGJSLXUIRDMP-CLCXKQKWSA-N 477.566 1.571 0 1 JDAF COc1ccc(OC)c(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205027105 VADBWBKHEVWCNI-NVNXTCNLSA-N 450.459 1.508 0 1 JDAF CNc1ccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@H]2C(F)(F)F)cn1 210848154 ZGMURXBYOKUAAM-DZKIICNBSA-N 464.448 1.681 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cc(C)c(C)cc2[nH]1 587219948 BPHCISHHKOAWBM-GJYPPUQNSA-N 472.590 1.673 0 1 JDAF COC(=O)c1ccc(Oc2ccc3nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c3c2)cc1 587222330 SSIFYHFXRKXVKN-NVXWUHKLSA-N 484.465 1.446 0 1 JDAF CC(=O)c1ccc2c(c1)[C@@H]([C@@H](O)COP(=O)(O)O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630506 SABUCONULBQZJQ-JYJNAYRXSA-N 459.388 1.647 0 1 JDAF Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)[C@@H](C)C[C@H](C)C[C@H]1[C@H](O)CC1CC(=O)NC(=O)C1 963507848 JWWAIJZVPYGCAE-FYFDKQIBSA-N 458.555 1.981 0 1 JDAF C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)CC)CC1 1772578562 XHKOVCFXLUKWSJ-FQEVSTJZSA-N 494.614 1.248 0 1 JDAF [C-]#[N+]c1c(F)cc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)cc1OC 1772603580 YDZZRZKQOLQPEX-FXAWDEMLSA-N 478.488 1.583 0 1 JDAF COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2ccc(N)cc2)cc1 1857553765 MHYGMKQIKCROMQ-QHCPKHFHSA-N 496.589 1.946 0 1 JDAF CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(Cc2ccc(C)o2)C(=O)[C@@H]2C[C@H](O)CN23)cc1 2356290431 SFRJVSCLQLJHJA-FPOVZHCZSA-N 452.511 1.105 0 1 JDAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H]3CCC[C@H]4[C@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 2356558722 JUQJSBVASWGXEN-QPMIMZOPSA-N 458.603 1.781 0 1 JDAF COc1ccccc1N1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3c[nH]c4ccccc34)[C@H]2O)CC1 2356726571 OMVWJCQXNOWGSU-RTJMFUJLSA-N 464.566 1.942 0 1 JDAF CC(=O)N1CCC(N[C@@H]2C[C@H](O)[C@H](CO)[C@@H]2Cc2ccnc(COc3ccccc3)n2)CC1 2356744039 WPXQVXFBEXDOLN-KEZOAJOQSA-N 454.571 1.557 0 1 JDAF COc1cccc(CCC(=O)N2CCN(C(=O)N3C(=O)[C@H](CC4CCNCC4)[C@H]3C(=O)O)CC2)c1 26284841 TUUQUGIFKQSJSD-IRLDBZIGSA-N 486.569 1.193 0 1 JDAF CN(C(=O)[C@@H]1CCc2cc(S(N)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 28530535 FNETXDSKTUEDMJ-DWLFOUALSA-N 459.568 1.294 0 1 JDAF 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1.556 0 1 JDAF Cc1c(N2CCN[C@@H](CCO)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 116980659 DJHXYWBOBIYVJD-CVDCTZTESA-N 499.562 1.506 0 1 JDAF N=C(N)c1ccc2c(c1)N/C(=C1\C=C([C@@H](CC(=O)O)C(=O)O)C=C(c3cccc(C(N)=O)c3)C1=O)N2 137755623 WFPGMUDIBWJJND-LXUZAUPUSA-N 487.472 1.887 0 1 JDAF in-vitro Cc1ccccc1Sc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 169326404 OCTKCPJINUYCAG-RVXWVPLUSA-N 451.401 1.642 0 1 JDAF CCO[C@@]12[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@](O)(C[C@H]3[C@]34[C@H](OC)C[C@H](OC(C)=O)[C@]5(COC)CN(CC)[C@@H]3[C@@H]1[C@H](OC)[C@@H]54)[C@@H](OC)[C@H]2O 238808894 DXAQZKJLRXMIFW-NHOGWPISSA-N 673.800 1.692 0 1 JDAF CC(=O)O[C@H]1[C@H](O)[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@@H](C)[C@H]1O 257379199 APRVHMRKRPHQLM-WMBJAXQISA-N 474.418 1.354 0 1 JDAF endogenous,in-man C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 299884445 TVABCRHHPZOASF-AGILITTLSA-N 481.593 1.875 0 1 JDAF 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462.547 1.104 0 1 JDAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95715900 NJXXEPUWDZZTQV-JFDOBCTDSA-N 453.605 1.508 0 1 JDAF COc1cccc(CN(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 95810364 RQWMQWHENJCHFR-YYDVJCTNSA-N 459.591 1.943 0 1 JDAF CNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1 103257283 XCVFEECOCBFREB-WOVMCDHWSA-N 490.586 1.507 0 1 JDAF N#Cc1ccc(S(=O)(=O)NCCN2C[C@@H]3CN(CCc4ccc(F)cc4F)C[C@H](C2)O3)cc1 142923434 JZQFSZBHCNSVBL-OYRHEFFESA-N 476.549 1.742 0 1 JDAF COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)[C@H](C)CO3)cc1 206071194 JRENBZBHWHGNIW-FHNVDACNSA-N 450.915 1.950 0 1 JDAF COC[C@H](NC(=O)C1(N)CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1)c1ccc(Cl)cc1 219312871 KBATVOBAYXGEHO-KRWDZBQOSA-N 470.965 1.904 0 1 JDAF CC(=O)N1CCN(c2cccc3c2c(C(N)=O)cn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1 261182483 WJQMEPGQOJOERV-IYARVYRRSA-N 477.569 1.903 0 1 JDAF C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(CCO)c3n2)C1 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Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C 61945728 RMZGJSLXUIRDMP-VCBZYWHSSA-N 477.566 1.571 0 3 JDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccccc1 61945908 YDFSFENEUSKTIZ-UEXGIBASSA-N 479.603 1.123 0 3 JDAF Cc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C 95699157 BGKHIKCFNCIYGU-QKNQBKEWSA-N 493.630 1.432 0 3 JDAF COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)CC(=O)N2 82235690 GOHSDAJLEDEEFS-MAUKXSAKSA-N 494.614 1.057 0 1 JDAF COCCNc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)n1 95556758 QBMLNSCRHZZXHC-DECQCQTCSA-N 474.587 1.808 0 1 JDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N[C@H](c4ccccn4)C(F)(F)F)nc23)N1 205021413 FPABDRUHPZXTFV-FFXRNRBCSA-N 459.392 1.989 0 1 JDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N4CCC(N5CCCCC5)CC4)nc23)N1 205045595 SMAWZWIKVAQWAO-ATVHPVEESA-N 451.535 1.334 0 1 JDAF 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 238758578 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C[C@H](CO)CCC[C@H](C)[C@H]([C@H](O)CO)[C@]1(C)CC[C@@H]2[C@]3(C)CC[C@H](O)C[C@@H]3[C@H](O)[C@@H](O)[C@@]2(O)C1 2356794448 HWJLOEWUMPVJII-XMBNNKQASA-N 486.690 1.831 0 1 JDAF C=Cc1cc([C@H]2Oc3cc(O)cc(O)c3C=C2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1C 2356844525 NWCGWYXWDCOLDG-QBAYYSSKSA-N 488.489 1.349 0 1 JDAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(c2ccccc2F)CC1 6577844 MZHLTULCDFBZMC-NRFANRHFSA-N 490.557 1.922 0 3 JDAF aggregator O=C1NC[C@@H](CCCCN2CCN(CCc3ccc(O)cc3)C(=O)C2=O)N(CC2CCCCC2)C1=O 95605141 VYAJINNWVYRAEV-JOCHJYFZSA-N 498.624 1.683 0 3 JDAF Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCC[C@H]4CO)CC3)ccc21 13535268 QVZZKXUZNHHNMN-IBGZPJMESA-N 459.550 1.823 0 1 JDAF C[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 28760733 ALBIKEBDMFHVIL-YTMLWLLGSA-N 462.536 1.284 0 1 JDAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCO)cc2Cl)cc1 49808595 VMKXALKMLJJDTP-SJSRKZJXSA-N 466.958 1.517 0 1 JDAF COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c3c(c2c1)CC[C@@H]1CCC[C@@H]31 85592496 VRTKRJAUKVGJMP-WLMPTNAKSA-N 488.533 1.765 0 1 JDAF biogenic,in-vitro CC(=O)NC[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 95581124 TWNSSIKWSGKQOP-GOSISDBHSA-N 455.950 1.903 0 1 JDAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H](C)N(S(C)(=O)=O)C[C@@H]1C 95796532 CRZDWKBDRGRNEI-AUSJPIAWSA-N 494.570 1.693 0 1 JDAF CCCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCc1cn(C)cn1 95879605 XPLYSBZBINYWLO-VLYJIQRVSA-N 475.593 1.981 0 1 JDAF Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCC2CC2)[C@@H](O)[C@H]1O 96900754 GCRCRYBUHYWWQT-GRXQJBFDSA-N 472.933 1.546 0 1 JDAF CN(C)CCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(Br)cc21 101740304 RINRCZZEHYXUCH-IIRVMKKASA-N 486.391 1.919 0 1 JDAF COc1cc(/C=C\C(=O)OC[C@@H]2CCCN3CCCC[C@H]23)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 238771146 QVWPBWPQLTYKFZ-OVDWNXARSA-N 491.581 1.722 0 1 JDAF C=CC(=O)OCCC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)cc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O 584905767 XOSUZIPWVSJZRF-HAXDFEGKSA-N 488.932 1.803 0 1 JDAF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCN(CCO)CC3)nc3c(C)cccn3c1=O)O2 587393882 BELNHBZNPADEJG-HXUWFJFHSA-N 463.538 1.714 0 1 JDAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2cnn3ncccc23)N1 963704932 PMQFLKUPLIOEDQ-QNWVGRARSA-N 457.490 1.851 0 1 JDAF O=CN1CCC(CCN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@@H]2C(F)(F)F)CC1 1772578765 NFTJCCFKIQSYDD-YESZJQIVSA-N 455.481 1.620 0 1 JDAF O=C(NCc1ccc(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)cn1)c1cnc2nccn2c1 1772585381 AYRWUAWKBUXAIE-UHFFFAOYSA-N 482.488 1.855 0 1 JDAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CNCCO)CN1 1857647783 IALFNSSXXQYKFY-GCJKJVERSA-N 469.605 1.680 0 1 JDAF COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(C)=O)c3c(c2c1)CC[C@@H]1CCC[C@H]31 2356364627 VRTKRJAUKVGJMP-WXYUBHICSA-N 488.533 1.765 0 1 JDAF 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O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCCCN1CCOCC1 95885340 QKJAKXIWRDIEFN-NAVOZUGXSA-N 461.603 1.025 0 1 JDAF COc1cccc([C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCOCC2)c1 109735565 SJBWBPXHUWTLEF-FGZHOGPDSA-N 466.490 1.708 0 1 JDAF COc1ccc(C(=O)C2CCN([C@H]3CCCN(Cc4nc5c(c(=O)[nH]4)COCC5)C3=O)CC2)cc1 142608699 QOUNQNYSBYTMLY-QFIPXVFZSA-N 480.565 1.937 0 1 JDAF COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC(C)C)c1=O 150258647 YJGKYWJXSDAHMN-UHFFFAOYSA-N 470.501 1.733 0 1 JDAF CCn1c(O)cn(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c1=O 169694795 AXUCXXQOQCABAR-IFPLKCGESA-N 490.940 1.124 0 1 JDAF COc1ccc(CNS(=O)(=O)c2ccc3c(c2)=C(NNc2ccccc2Cl)C(=O)N=3)cc1 200777429 CLVSQVZMBRQYGY-UHFFFAOYSA-N 470.938 1.712 0 1 JDAF CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)CNC(C)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 221238679 ZPSYUWNXHKESJR-VTNDKHKTSA-N 495.620 1.869 0 1 JDAF COc1cc(-c2cc(C(=O)N[C@H]3CC[C@H](NC(=O)C4(CN)CC4)CC3)c3c(N)ncnn23)ccn1 261170065 STJFOQNHYGBJMM-WKILWMFISA-N 478.557 1.278 0 1 JDAF OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc3c(c2)OCCCO3)cc1 299824987 FGUXCOMLHUOVQN-QGNCETNGSA-N 487.593 1.961 0 1 JDAF Cc1nc(S)sc1CC(=O)N1CCN(C[C@@H]2NC(=O)[C@H]3[C@@H]4CCCC[C@H]4S[C@H]3N2)CC1 618012647 QDWKWVLUGVEBCQ-SUQJSZPNSA-N 481.713 1.720 0 1 JDAF CCc1cccc(NC(=O)C[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1 1857653818 APQGUAUESJCWGB-GOSISDBHSA-N 484.578 1.982 0 1 JDAF C[C@@]12CC[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@H]2O 2356345647 WSGAETMBDQLUOJ-KGQLVKFYSA-N 454.604 1.575 0 1 JDAF O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ncccc1F 591436 MGZWBHMEJULRSQ-UHFFFAOYSA-N 468.823 1.585 0 1 JDAF O=C(O)C[C@@H](NC(=O)CNC(=O)c1coc(NC(=O)NCc2ccccc2)n1)c1cccnc1 13441546 XEVNETHTGZYGEY-MRXNPFEDSA-N 466.454 1.453 0 1 JDAF CN(C)CCNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 13527074 RMUXFCULWXQNFE-UHFFFAOYSA-N 497.003 1.720 0 1 JDAF C[C@@H](NC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)O 26394815 FUJQYXNKCSRFSS-MRUDHYOASA-N 491.478 1.409 0 1 JDAF 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 35805177 ZLEALXAMZLVLPX-OJLQRUNKSA-N 483.525 1.063 0 1 JDAF biogenic CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](O)[C@](O)(COC(=O)/C=C\c3ccc(O)cc3)[C@@H]12 38310184 QDYVLLOYMJYQAA-BPJBXTEKSA-N 462.495 1.499 0 1 JDAF biogenic,in-vitro O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)N2CCOCC2)CC1 40951972 FROYKTFVHHSHFC-UHFFFAOYSA-N 461.522 1.724 0 1 JDAF CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCN)cs1 82071166 HPYJBCFWVIBGDA-MRXNPFEDSA-N 466.585 1.636 0 1 JDAF O=C(OCCOCCN1CCNCC1)[C@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 82085428 ULBZDSKCYVQEPJ-HXUWFJFHSA-N 473.599 1.956 0 1 JDAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3cc(OC)ccc3OC)C2)c1 82213979 RMFDESKSVWHHIW-FPOVZHCZSA-N 458.511 1.621 0 1 JDAF COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1 95677104 AOROBJTWHRZKJU-CEWLAPEOSA-N 463.556 1.026 0 1 JDAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(S(=O)(=O)c2cn(C)cn2)C1 95865241 LLXXDGJIXJGBNX-FQEVSTJZSA-N 485.610 1.622 0 1 JDAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC(=O)OC)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103239521 DOSNVIYGLIAOIS-BEFAXECRSA-N 481.509 1.031 0 1 JDAF CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1 299883313 RCJQHZLGXIBHHI-NJYVYQBISA-N 461.559 1.682 0 1 JDAF C[C@@]1(Cn2ncc(N3CCOCC3)c(Br)c2=O)NCCc2c(C(=O)O)cccc21 963118338 CAGVVZWSRVDEBO-FQEVSTJZSA-N 463.332 1.602 0 1 JDAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)COCC(=O)O)[C@@H]2C(=O)N3)cc1 2356298423 BWPISALZIPRRPR-NFBKMPQASA-N 479.489 1.618 0 1 JDAF CCOC(=O)CCc1cc2ccoc2c(OC2CCCCC2)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356478770 QZKHFJYCYJKECK-VAPFZHLKSA-N 494.537 1.819 0 1 JDAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3cccc(Cl)c3)[C@H](O)[C@H]2O1 2356743947 PWNXNAUDPHFGKL-HGDKKCICSA-N 463.922 1.187 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccccc1 61945846 HYHIJLYQTCYSKX-OPYAIIAOSA-N 458.563 1.967 0 3 JDAF O=C1NC[C@H](CCCCN2CCN(CC3CCCCC3)C(=O)C2=O)N(Cc2ccccc2)C1=O 199203396 LLQXGOADKSXCLT-QFIPXVFZSA-N 468.598 1.935 0 3 JDAF C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1CCc1ccc(O)cc1 199236922 SAYNGNAOJKEZJR-HSZRJFAPSA-N 489.550 1.207 0 3 JDAF Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1O 2522567 AAZMHPMNAVEBRE-FQMFCJFBSA-N 471.819 1.987 0 1 JDAF CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F 13747021 XXNQRMGSCMZMGD-INIZCTEOSA-N 478.427 1.328 0 1 JDAF COc1cc(-c2cc(=O)c3c(O)c(OC)c(OS(=O)(=O)O)cc3o2)ccc1OS(=O)(=O)O 14779859 QFXPVCDOALBRGI-UHFFFAOYSA-N 490.420 1.546 0 1 JDAF biogenic CCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N 25996343 BYNQFSWVCJWYGA-UHFFFAOYSA-N 495.544 1.314 0 1 JDAF O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NCP(=O)(O)O 26649785 LXMRJGDZPNJAFZ-PMACEKPBSA-N 472.438 1.525 0 1 JDAF 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 40165263 VFUIRAVTUVCQTF-MCRNYRCJSA-N 466.571 1.876 0 1 JDAF endogenous,world COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C)cc1 58504469 PCVKMWBHMRDXJU-NKPIKFEPSA-N 479.426 1.962 0 1 JDAF C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1 82218425 VLJCBLGXSIURCT-NYVOZVTQSA-N 469.538 1.596 0 1 JDAF O=C(Nc1ncc(Cl)s1)[C@H](C[C@@H]1CCCCO1)N1CCN(S(=O)(=O)C2CC2)CC1=O 95601462 VAGYZRQXTRCDFY-JSGCOSHPSA-N 477.008 1.699 0 1 JDAF O=C(C[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NC1Cc2ccccc2C1 95675307 KTXYXNLRJUMWJA-ZRCGQRJVSA-N 452.507 1.727 0 1 JDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2 95892158 JISHMUWWMLDANK-RRPUWOKSSA-N 496.564 1.796 0 1 JDAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1 95907153 XDNXZLYDNMJGSB-BSLALVQMSA-N 473.555 1.626 0 1 JDAF CNC(=N)N1C=C[C@@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@H]3CCCCC(=O)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 103524513 PEEHTCHYBKJTRF-CYTONSJVSA-N 486.613 1.230 0 1 JDAF biogenic,in-vitro COc1cc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]3C2)nc(N(C)C)n1 116822487 DOPCTFLLQXBISR-GJZGRUSLSA-N 452.494 1.479 0 1 JDAF C[C@@H]1O[C@@H](Oc2ccc(/C=C/C(=O)OC[C@H]3CCCN4CCCC[C@H]34)cc2)[C@H](O)[C@H](O)[C@H]1O 238731293 AVJNWBOJPTXAPF-JLVWIUMNSA-N 461.555 1.714 0 1 JDAF CCCCCN[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@H](CC(C)C)[C@H]1Cc2cccc(O)c2C(=O)O1 253692941 WTQDBMGOLXKXQG-DKDCZHCESA-N 476.570 1.829 0 1 JDAF 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 473117991 JNCNRIDYWQJICU-IACIIXEISA-N 473.533 1.707 0 1 JDAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](C(=O)C[C@@H](O)[C@H](O)CO)N2C(=O)OC(C)(C)C 962719378 SZYOHMXPCHEOPJ-DGROVODQSA-N 467.490 1.191 0 1 JDAF C=CC(=O)N1C[C@@]12C(=O)[C@@]13[C@H]4CC[C@@H]2[C@H]1OC(C)(C)O[C@@]31OC[C@]42[C@@H](O)CCC(C)(C)[C@H]2[C@@H]1O 1772611702 PEFIUSRBTBLMLA-AYUWNQHWSA-N 473.566 1.385 0 1 JDAF COc1cc2c(=NC3CCN(C)CC3)[nH]c(N3CCCN(C)CC3)nc2cc1NC(=O)CCN(C)C 1857614727 MDFCEIJITSVGGO-UHFFFAOYSA-N 498.676 1.599 0 1 JDAF CC(=O)N(CCCc1cc2c(O)nc(=N)[nH]c2[nH]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 1911579632 DMNZBKJKYWYHAB-KRWDZBQOSA-N 498.496 1.110 0 1 JDAF COc1cc(C[C@H](CCO)[C@@H](O)C[C@@H](O)CCc2cc(OC)c(O)c(OCO)c2)ccc1O 2356362364 FNTLLBPZZBWJGV-BJLQDIEVSA-N 466.527 1.729 0 1 JDAF CNCCNC(=N)N1C=C[C@H](CNC)[C@]2(C1)[C@H]1CC[C@@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356369474 XHYNLKSMWHHRIX-KZWICIFESA-N 499.656 1.457 0 1 JDAF CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)C=CCCC=C[C@H](O)[C@H](O)[C@H]1C 2356584321 BCGQJEGLKJUGLG-NKBCYQGESA-N 491.581 1.508 0 1 JDAF CC=C(C)C(=O)N=c1ccn([C@@H]2CC[C@H](O[C@@H]3C[C@H](O)[C@H](N(C)C)[C@H](C)O3)[C@H](C)O2)c(O)n1 2356789266 DCDIGKXNEUPDMV-WRYGONFVSA-N 464.563 1.491 0 1 JDAF CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(c2ccccc2F)CC1 6577845 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CHIVTMFHECQPMF-SFHVURJKSA-N 450.561 1.623 0 1 JDAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCCCN1CCCC1 82084260 DJAGUKDYQWBPKS-KRWDZBQOSA-N 479.628 1.930 0 1 JDAF COC(=O)c1c(CC[C@@H](CO)NC(=O)Nc2nc[nH]n2)oc(C(=O)Cc2ccccc2)c1C(=O)OC 95783934 CIWHXZULYHLENF-AWEZNQCLSA-N 499.480 1.512 0 1 JDAF COCC(=O)N1CC2(C1)CN(C(=O)c1ccccn1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95795955 MTUDSKKXWIPFFL-FQEVSTJZSA-N 464.522 1.498 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O 95853291 WMAXTMTUHGJOAC-XFQAVAEZSA-N 490.582 1.445 0 1 JDAF COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccncn4)CC[C@H]32)cc1 95886118 ZEAXHMJURBSOQH-UVUJQTEASA-N 485.541 1.333 0 1 JDAF CN1CCC[C@@H](NC(=O)c2c(NC(=O)c3nc(C4CC4)cnc3Nc3cncnc3)cnn2C)C1 169701859 KUOBNZCUNJELJT-OAHLLOKOSA-N 476.545 1.697 0 1 JDAF CC(=O)N[C@H](c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccc(F)nc3)cc2s1 206761869 GTZDHAYHALABLH-MRXNPFEDSA-N 477.503 1.399 0 1 JDAF O=C1C[C@](O)(C(F)(F)F)C2=C(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)NNC2=N1 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CN1C(=O)Cc2cc(C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4S(=O)(=O)CC3CCNCC3)ccc21 653851518 BUKHCHZZWYLKLC-ACDBMABISA-N 460.600 1.260 0 1 JDAF Cn1cc([C@@]2(c3c(F)cccc3F)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1C=O 963215626 BWYGEHMAVIXFQT-AXHZCLLHSA-N 465.460 1.889 0 1 JDAF COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2ncccn2)=N[C@H]1c1ccc(F)cc1Cl 1772637424 VDZRYHJAXFUCQU-WMZOPIPTSA-N 489.891 1.573 0 1 JDAF CC(C)c1cc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)ccc1O 2356598538 TUPDFCQQBXUVJS-NZURDFQBSA-N 458.463 1.468 0 1 JDAF CC(=O)CC[C@@H]1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@@H]2OC(C)=O 2356634995 RJIUKEYBZKVRSF-QIFWDHOASA-N 464.555 1.376 0 1 JDAF O=C(N[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O)OCc1ccccc1 3959380 MUWWGBUXCFRNCO-RTWAWAEBSA-N 488.585 1.501 0 1 JDAF in-vivo COC(=O)[C@H](NC(=O)[C@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)CSC)C(C)C 25166220 YFIWIZBMXOSFQD-CGTJXYLNSA-N 486.541 1.733 0 1 JDAF biogenic O=C(N[C@@H]1CCCNC1=O)[C@@H]1CN(C(=O)C2CCCCC2)CCN1C(=O)NC1CCCCC1 25429676 UQKUDABEUJHPGT-UXHICEINSA-N 461.607 1.517 0 1 JDAF biogenic O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)NC1CCCCC1 25429686 KHZXAHKZMCZSMA-PMACEKPBSA-N 473.549 1.389 0 1 JDAF biogenic CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)c2ccc(-c3csc(N(C)C)n3)cc2)CCCCC1 28331305 APKPOSPTLLTJDN-NQIIRXRSSA-N 499.593 1.813 0 1 JDAF CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=S)Nc1ccc(S(N)(=O)=O)cc1 28459497 IWBLLBMVYSEIPL-SFHVURJKSA-N 489.579 1.002 0 1 JDAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc4c3OCO4)cc2)CC1 95571925 NIBBYPPABNDXKZ-UHFFFAOYSA-N 485.562 1.843 0 1 JDAF O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CN1c1ccc(N2CCNCC2)c(F)c1 95587519 XHPTWXBLLUVHKU-INIZCTEOSA-N 452.483 1.678 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 95702519 NXFJWNKHPSDLSE-PNCHPQGNSA-N 490.564 1.855 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(Br)ccc2S1(=O)=O 95727110 UHSLANBOFDVSPV-XUJVJEKNSA-N 485.422 1.109 0 1 JDAF CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(-c3cncnc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95730978 LAMQXQQGALMYJX-GUXCAODWSA-N 456.547 1.809 0 1 JDAF CO[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1 95899096 DJBLUNZOFTWTAE-FTRWYGJKSA-N 468.551 1.411 0 1 JDAF NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21 103240892 PBQDTIVOGGGFGU-UHFFFAOYSA-N 451.346 1.973 0 1 JDAF COc1cc([C@H]2c3cc4c(cc3C[C@@]3(O)COC(=O)[C@]23OC(C)=O)OCO4)cc(OC)c1OC 238774546 POIAZYKALWSBHF-TUACAJSNSA-N 472.446 1.719 0 1 JDAF CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261135789 LZICIBCEISDAND-IYARVYRRSA-N 451.589 1.647 0 1 JDAF CO[C@H]1O[C@@]2(O)[C@H](O)CO[C@H]3O[C@H]4[C@@H]([C@@H]1CC[C@@H]1C5=C(C(C)C)C[C@H](O)[C@]5(C)CC[C@@]41C)[C@]32O 473135743 JYWNCDPDOPIRTK-JSPUZNANSA-N 480.598 1.691 0 1 JDAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)C(C)C)cc1 586932501 GGROKNOOHMSMDH-CYBMUJFWSA-N 451.940 1.682 0 1 JDAF CC(C)NS(=O)(=O)Nc1cccc(Cn2c(=O)oc3cc(OC(=O)N(C)C)ccc3c2=O)c1F 653869512 BFEHBFRVNJDJJL-UHFFFAOYSA-N 494.501 1.857 0 1 JDAF O=C1CC[C@H](N2Cc3c(cccc3[S@@](=O)Cc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1 1857568460 ZHACHZDPPWXARD-TXRXYBTHSA-N 481.574 1.588 0 1 JDAF CCOC[C@]1(O)C(C(=O)O)=C2C[C@H]3CC[C@H](C)[C@@]24[C@@H]1C=C[C@@]1(CNC)C=CN(C(=N)NC)C[C@@]314 2356651542 RDBDUAYMMLAIBG-OYRGLWBHSA-N 470.614 1.947 0 1 JDAF CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NCCNC)CC[C@H]1CNC 2356858521 TUQVUSDEOQUJCK-OBOWYISJSA-N 491.677 1.247 0 1 JDAF O=C1CN([C@@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)C(=O)c2ccccc2N1 777416 ZZVPVJCSPVPLBQ-QFIPXVFZSA-N 450.539 1.531 0 1 JDAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)C4CCNCC4)C[C@@H]2C(=O)N3)c(OC)c1 4235967 QUDXLGFILMHVII-JOCHJYFZSA-N 478.549 1.976 0 1 JDAF biogenic COC(=O)[C@@H]1CSCc2c(O)ccc(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 13559776 HYDZSNMUPXAIDJ-KBPBESRZSA-N 468.528 1.655 0 1 JDAF OC[C@H]1C[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O 13808606 JIBVHQBGLJITFH-CUBALJKWSA-N 481.294 1.318 0 1 JDAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)c(F)c2)C(=O)O1 26389453 VOUCKQBGUPXDEG-SFHVURJKSA-N 491.545 1.380 0 1 JDAF N=C(N)c1ccc(CNC(=O)CCN2C(=O)[C@@H](NCC(=O)O)CSc3ccccc32)cc1 43020493 SIWZMTQGCVYGLS-INIZCTEOSA-N 455.540 1.159 0 1 JDAF CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccon4)cc3)nc2n(CCCOC)c1=O 43071267 UPCXLOINHZXHJP-UHFFFAOYSA-N 468.470 1.615 0 1 JDAF CC1(C)O[C@H]2[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)O[C@@H](CN3CCN(C(=N)N)C3=O)[C@H]2O1 49088354 YKLQLVYNTFHTHL-YXYSEUPNSA-N 484.557 1.135 0 1 JDAF Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4S(C)(=O)=O)CC3)nn3cccc23)n[nH]1 66074437 CHBAPBLNNGSPAO-UHFFFAOYSA-N 480.554 1.870 0 1 JDAF COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccco3)C2)c1 82214320 XJABWLIVQPCFJT-SESVDKBCSA-N 455.511 1.825 0 1 JDAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1ccccn1 84669898 HJISRUOCWIHOPR-QUCCMNQESA-N 459.547 1.485 0 1 JDAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(S(C)(=O)=O)C3)cc1 95592263 TUXSNTZYUNPGSL-HNNXBMFYSA-N 474.587 1.828 0 1 JDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1 95885518 ZVJJMELPNCOUPH-WZYRSQIMSA-N 490.601 1.056 0 1 JDAF COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95892074 NQLPQTORFLZUAD-KAGYGMCKSA-N 489.569 1.585 0 1 JDAF C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95910092 VHACFTUFOBCYNP-CDNXHFHWSA-N 484.674 1.439 0 1 JDAF biogenic,in-vitro CC(C)(C)NC[C@H](COc1ccc(O)cc1C1CCCC1)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 238737186 ZRAGJXLAAQJFJR-CNXKBTFKSA-N 483.558 1.094 0 1 JDAF CCOC(=O)[C@]1(CCC(N)=O)CN(Cc2ccccc2)CC[C@@]12N[C@@H](C(=O)O)Cc1c2nn(C)c1C 962709964 KQFMGNNVRZUPEI-BQQUOAEZSA-N 497.596 1.244 0 1 JDAF Cc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CS2)ccc2c1COC2=O 1772637654 RWZHZCMTEWARFB-UWJYYQICSA-N 491.577 1.580 0 1 JDAF CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(Cc2cccc(Cl)c2)C(=O)[C@H]2C[C@H](O)CN23)cc1 2356306736 RBTWKRCHXIMKPZ-FCHUYYIVSA-N 482.968 1.857 0 1 JDAF COC(=O)C1=CC[C@@]23CC[C@@H]([C@](C)(C=CC=C(C)C(=O)OC[C@@H](O)CO)OC2=O)[C@]3(O)CC1 2356437161 JCLIEVRKSAIZLM-GKUMMSIHSA-N 464.511 1.112 0 1 JDAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CCC1=C[C@@](C)([C@H](CO)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@H]12 2356440283 VHQUXCVQRTXIDB-JUYNYKSSSA-N 484.630 1.104 0 1 JDAF COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O 2356721156 WIHCHZWZYVWBDO-FBKNVZDASA-N 460.435 1.007 0 1 JDAF CC(=CC=C[C@H](C)C[C@]1(C)O[C@H](C)[C@H](O)[C@H](C)[C@@H]1O)[C@@H]1O[C@H](CC(=O)O)C[C@@H](O)[C@]1(C)O 2356799319 UHXPFXJBCGWPOX-BZQRQIKMSA-N 456.576 1.795 0 1 JDAF Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1 8604057 JVSJGVHAEZZYQP-SFHVURJKSA-N 456.524 1.337 0 3 JDAF OC[C@H]1O[C@@H](n2cnc3c(NN4CCC(Sc5ccccc5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O 3930507 LONOTIOGPDFYIZ-WVSUBDOOSA-N 492.989 1.675 0 1 JDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(COCCN(C)C)c(O)ccc3nc2-1 13649174 DJWLTZHMHUHJMK-VWLOTQADSA-N 465.506 1.863 0 1 JDAF CC(C)[C@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H](NC(=O)COc2ccccc2)C[S@]1=O 26247245 MBYLPWNMXZTXPF-NIYAFJFFSA-N 458.536 1.824 0 1 JDAF CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 28950670 VIYNQEBUNVSDPK-QRVBRYPASA-N 490.022 1.379 0 1 JDAF CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O 82237001 XHEJFOFZSOIENW-RDTXWAMCSA-N 469.007 1.693 0 1 JDAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C 95687414 PUGGPCIEEJCLOM-PMAPCBKXSA-N 490.601 1.310 0 1 JDAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)CN(C)C 95733090 NALQGZGZTMNLHT-SVMVAKDDSA-N 490.626 1.537 0 1 JDAF O=C(CN1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95797084 RQPOLBJBOCWUQJ-FBLLAGFSSA-N 453.514 1.322 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NS(C)(=O)=O)cccc2C1=O 95850484 XSVWXWXXBTWSOZ-LLGFUMIMSA-N 476.599 1.805 0 1 JDAF 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 100302768 ATDILMLBOZKFGI-JUTMVFGESA-N 459.539 1.718 0 1 JDAF in-vitro COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN4CCC[C@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 101965318 GKPYWRMVBPHFHA-PCYHMHGQSA-N 456.495 1.934 0 1 JDAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)N[C@H]3CCOC3=O)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103238589 SJUZSBQBYFGBBL-BPAFIMBUSA-N 493.520 1.174 0 1 JDAF CN1CCCc2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCCC[C@@H]3N(C)C(=O)C1=O 103246158 XURRHUOYFVLVAK-KRWDZBQOSA-N 485.516 1.106 0 1 JDAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1 117497698 KBULNAMTSRWGCU-FQEVSTJZSA-N 496.593 1.372 0 1 JDAF O=c1nc(N2CCOCC2)[nH]c(NCCN2CCC(O)CC2)c1-c1ccc2ccccc2n1 205746045 UBGGXVSKJCGMSQ-UHFFFAOYSA-N 450.543 1.690 0 1 JDAF COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@]4(CCOC4)C(N)=N3)c2)nc1 217753769 CBUFFWOZPOZOQD-LEWJYISDSA-N 462.503 1.642 0 1 JDAF CC(C)(Oc1ccc(C(=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 299851204 BHOJZVSZYFTIOZ-ZFORQUDYSA-N 494.880 1.164 0 1 JDAF O=C(NCc1cccnc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@H]12 2356371846 RHKGGTIXGYLPOU-NXNFSMPISA-N 464.551 1.577 0 1 JDAF CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CCC=CO4)[C@@H](O)[C@H]3O)c2c1O 2356376258 QGDGQCOKMSMIMF-MQQNMLNUSA-N 474.462 1.635 0 1 JDAF CCC(=O)O[C@H]1C[C@](C)(O)[C@@]2(OC(C)=O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356669978 UZWUBIAEDQWCJW-IRNNPGBSSA-N 452.456 1.592 0 1 JDAF CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(F)cc1 95603449 ZRIRCWSRMYVXSA-HXUWFJFHSA-N 474.577 1.765 0 3 JDAF N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1 2043468 ZVDMTWWOKZXJOE-QFIPXVFZSA-N 465.579 1.445 0 1 JDAF in-vitro CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C(=O)O)OCCO3 13740624 PLIJIBZEBJNLOZ-HSZRJFAPSA-N 450.403 1.549 0 1 JDAF O=C(O)CC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 16026168 ODIXVRNGZMHQCI-RTBURBONSA-N 478.461 1.389 0 1 JDAF biogenic NCC[C@@H](NC(=O)c1ccc(-c2cccc(NC(=O)c3ccccn3)c2)o1)C(=O)N1CCNCC1 28391727 OGYNAVSIHRYUOX-HXUWFJFHSA-N 476.537 1.473 0 1 JDAF O=C1c2nc(N3CCOCC3)nc(Nc3ccc(Cl)cc3)c2CN1CCN1CCOCC1 38734337 VWEUOYMINPUFMD-UHFFFAOYSA-N 458.950 1.998 0 1 JDAF CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 62154043 GEZLAVXTPLTVRU-HUUCEWRRSA-N 477.543 1.409 0 1 JDAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN 82167788 HBRAUPOXGGIWTF-YADHBBJMSA-N 473.618 1.504 0 1 JDAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C 82235659 APTBXWIAOOJSBQ-AOMKIAJQSA-N 490.601 1.740 0 1 JDAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)CCCN(C)C)c2O[C@@H]1CN(C)S(C)(=O)=O 95661200 KHKWTFGURKEWED-SQGPQFPESA-N 498.646 1.078 0 1 JDAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CN1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95708658 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N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(=O)O 587218053 GJSIKAQVEPYDLY-IUCAKERBSA-N 481.225 1.648 0 1 JDAF COC(=O)c1ccc(-n2c(OC)c(CC(=O)O)c(CC(=O)O)c2OC)c(O[C@H]2CCOC2)c1 587925763 UEBBCRMJQZIWQA-ZDUSSCGKSA-N 463.439 1.703 0 1 JDAF COc1ccc2c(c1OC)[C@@]1(C=C(CO)O[C@@H](CN3CCSCC3)C1=O)NCC21CCOCC1 963196467 WZACWOLCTRQXNJ-NBGIEHNGSA-N 490.622 1.443 0 1 JDAF CC1=C[C@]2(/C(=C/NNc3ccc(C)cc3)C(=O)O1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963206270 OQSSCVNGMRMCMP-MPOAGFRLSA-N 474.521 1.633 0 1 JDAF Cc1c(C(=O)N2CCC(c3nc(C(N)=O)cs3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857577395 ZROXQAXIITUGFK-UHFFFAOYSA-N 452.500 1.092 0 1 JDAF COC(=O)c1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(CC4CCCCC4)C3)C2=O)cc1 2356295426 VLXLXXPVJPWEKJ-NHCUHLMSSA-N 455.555 1.412 0 1 JDAF COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356455500 WKDSNZKQGAQZOM-NZURDFQBSA-N 469.575 1.487 0 1 JDAF CNCCOC(=O)C=C1CC[C@@H]2[C@H]([C@@H]1C)[C@H](O)C(=O)[C@H]1[C@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]21C 2356459042 ZOUDXIRZNFOLPL-YYWMCUPUSA-N 493.597 1.809 0 1 JDAF CCC=CCC=CCC=CCC=CCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356643065 FZRVRSNKYMIYCR-AKZSSJSASA-N 484.586 1.292 0 1 JDAF 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 2356712341 ZJYZOWMDMWQJIV-QQQCJHDFSA-N 468.587 1.667 0 1 JDAF C[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1)C1CCOCC1 95755251 RENXTEVPGFAWKL-HNNXBMFYSA-N 470.530 1.524 0 3 JDAF O=C([C@@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@@H](COc4ccon4)OC3=O)cc2F)CC1 602357 HBUJYEUPIIJJOS-YOEHRIQHSA-N 465.409 1.326 0 1 JDAF investigational CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(N)=O 13674405 KPMMESISHWWXNM-ROUUACIJSA-N 483.408 1.174 0 1 JDAF in-vivo CS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O 13798425 XQXXKDXHJWWTMY-ZDUSSCGKSA-N 459.615 1.627 0 1 JDAF O=C(O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1ccc2c(c1)OCO2 26735114 DRZSFOQHHTVBQV-VQIMIIECSA-N 493.520 1.862 0 1 JDAF CCOc1ccc(CCNC(=O)[C@H](CC(=O)O)NC(=O)CCCOc2ccc(C(=N)N)cc2)cc1 27562978 JCPOUQCQEJEVCB-NRFANRHFSA-N 484.553 1.847 0 1 JDAF C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccccn3)O2)O[C@H]1n1cnc2c(N)ncnc21 28710240 DEVANMCANXSCBS-ZRQFPWCZSA-N 478.402 1.116 0 1 JDAF COc1ccc([C@@H]2C[C@H]3O[C@H]4[C@H](Oc5c(C)c(O)c(C)c(c53)O2)O[C@H](CO)[C@@H](O)[C@@H]4O)cc1 28969944 BVWNFYIRLQDZHV-MYWLWKOOSA-N 460.479 1.799 0 1 JDAF Nc1nc(NCC2c3ccccc3-c3ccccc32)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 29406587 GEPIZLZKSWYIRT-USKVXJDGSA-N 460.494 1.244 0 1 JDAF CCCCc1nc(N)c2nc(Br)n([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@H]3O)c2n1 36488719 HYTAFWXIUOKUML-ZRFIDHNTSA-N 464.213 1.288 0 1 JDAF Cc1cn([C@H]2C[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O 73198357 IEXDOTKWPMIARU-BFHYXJOUSA-N 462.812 1.987 0 1 JDAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 82197132 TVABCRHHPZOASF-OYDLWJJNSA-N 481.593 1.875 0 1 JDAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CN(C)C)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688057 NRUSPVCQRBREPF-LLGFUMIMSA-N 462.591 1.929 0 1 JDAF O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3cccnc3)nn2)O[C@@H]1CO)c1ccc(F)cc1 95905265 CZZTVBKTEJCOPG-YFVAEKQCSA-N 461.519 1.756 0 1 JDAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 95905770 RSZRMTQCZPOWEB-JBACZVJFSA-N 463.556 1.026 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNS(=O)(=O)Cc3ccccc3)O[C@@H]2CO)cc1 95906502 AAPXGHZDIBGLGA-ILWGZMRPSA-N 482.624 1.692 0 1 JDAF COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 100686565 PQKHESYTSKMWFP-CRRGUKSVSA-N 454.523 1.170 0 1 JDAF COC(=O)N1c2c(OC)cccc2[C@@]23CCN4[C@H]5CC[C@]6(CC[C@]12[C@](O)(C(=O)OC)[C@@H]6O5)[C@H]43 101619191 XDZRCLAQKUZPLQ-CRCIRZBTSA-N 456.495 1.549 0 1 JDAF COc1cccc(OC)c1CNc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205044315 KWYKTPRLIQNIHG-ZSOIEALJSA-N 450.459 1.508 0 1 JDAF COc1ccc(-c2nnc(C3CCN(CC(=O)NCc4nc(=O)c5c([nH]4)CCOC5)CC3)o2)cc1 208782509 NIEJYIGLCXXXQE-UHFFFAOYSA-N 480.525 1.397 0 1 JDAF CC(=O)OC[C@H]1O[C@]2(Cc3c(cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O2)[C@H](O)[C@@H]1O 238732565 JPQIZNMBTLLOPM-KPUOSGPGSA-N 456.403 1.186 0 1 JDAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 299886540 XIOLPFDKFSELHH-XPNTWCBSSA-N 465.554 1.446 0 1 JDAF COC(=O)c1ccnc2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 586937154 RSGMMRXBQNUOEL-INIZCTEOSA-N 496.549 1.859 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cc(C)c(C)cc2[nH]1 587219947 BPHCISHHKOAWBM-FCEWJHQRSA-N 472.590 1.673 0 1 JDAF COC(=O)[C@@]1(CN2C(=O)c3ccccc3C2=O)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962660340 HAGKFMJGVDXLFX-CLJLJLNGSA-N 473.485 1.998 0 1 JDAF OC[C@H]1O[C@H](Oc2c(Br)cc(Br)cc2Br)[C@@H](O)[C@H](O)[C@H]1O 1857626362 OLINLHROZJEXTO-RACFRTOFSA-N 492.942 1.153 0 1 JDAF C[C@@H]1CC[C@]23COC(=O)C2=C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]3[C@]1(C)CCc1ccoc1 2356585494 ROSSVNHEVRUXGM-HXYTWQNKSA-N 492.565 1.323 0 1 JDAF CC(C)=C1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)[C@@H](C)N[C@@H]32)n2c1nc1ccccc1c2=O 2356721186 XMLDSNFLVFBRQG-FIECARCQSA-N 471.517 1.761 0 1 JDAF CC[C@@H](C)NC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1 6577124 GHPJRKRLBSMRLP-AUUYWEPGSA-N 458.540 1.172 0 3 JDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccccc1 61946389 BDEMCWTZQNVVEU-WAOWUJCRSA-N 479.603 1.123 0 3 JDAF CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(N)=O)ccc1O2 768153 RBYJNCCPBPWMQJ-NRFANRHFSA-N 470.570 1.851 0 1 JDAF O=C(N[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 28817893 GXCDYGIOKHQYSO-QMHWVQJVSA-N 463.339 1.893 0 1 JDAF CS(=O)(=O)N(CCNS(=O)(=O)C(F)(F)F)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 29484555 WDOWGGIQBOBRGM-ZBFHGGJFSA-N 455.524 1.449 0 1 JDAF 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CCOP(=O)(OCC)[C@@H]1C[C@H](n2cc(Cn3ccc(NC(C)=O)nc3=O)nn2)ON1C 82151809 IVHOXZFISMKDRR-HZPDHXFCSA-N 455.412 1.199 0 1 JDAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN 82165120 DOFYBTTWLCRPCL-VXKWHMMOSA-N 487.645 1.812 0 1 JDAF Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O 82235916 UCSGXEYKOLACFR-FCHUYYIVSA-N 487.645 1.750 0 1 JDAF O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1 95676038 TUNGNDZZYYVKEI-NEWSRXKRSA-N 467.975 1.671 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)Cc1ccncc1 95849796 XSVWXWXXBTWSOZ-CBGDNZLLSA-N 476.599 1.805 0 1 JDAF CC(=O)O[C@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@@H]12 101177536 NKEKMFGQCZYHDW-HSCNWFFPSA-N 481.597 1.898 0 1 JDAF CN(C)C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)CC2)cc1 103225844 PEBCJHONXDFPDD-WDYCEAGBSA-N 451.593 1.567 0 1 JDAF CCCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC(=O)OC)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103239482 ATCOPSAEOWYJHZ-UZLBHIALSA-N 495.536 1.421 0 1 JDAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(NCc5cccnc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142817658 MKHBXCHRTDKRFA-UYSIFFEZSA-N 494.483 1.865 0 1 JDAF CCN1C(=O)N(CC(=O)N[C@H](CC(=O)O)c2ccccc2)C(=O)[C@]1(C)c1ccc(C(=N)N)cc1 142943827 ZOGXUAUDJURMAM-KOSHJBKYSA-N 465.510 1.802 0 1 JDAF COC[C@H](O)Cn1cc(-c2ccc3c(c2)N(C2=N[C@@H]4CC(C)(C)NC(=O)[C@H]4S2)CCO3)cn1 261171388 TUQCDHVZMZBUMI-HLIPFELVSA-N 471.583 1.895 0 1 JDAF CN1CCC2(CC1)C(=O)N=c1ccc(=c3ccc4[n+](n3)[C@H](Cc3ccc5ncccc5c3)[N]N=4)cc12 377841243 OLNJFKVBVNQZLM-AREMUKBSSA-N 475.556 1.221 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CN2)c1C 473179384 IIZMZERPGJMMLW-LRXVAGHRSA-N 487.543 1.943 0 1 JDAF COC(=O)c1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cn1 586961908 UAHYNGFAULKKCB-UHFFFAOYSA-N 469.479 1.686 0 1 JDAF O=C(O)[C@@H]1CN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CCO1 1772643179 GDVOMOUZXVHPDH-OCCSQVGLSA-N 456.528 1.913 0 1 JDAF C[C@]1(CCc2ccc(N)c(CCOCO)c2)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@@H]1O 2356304629 WIXRADMAKGQMRN-WIOPSUGQSA-N 471.506 1.769 0 1 JDAF Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@@H](Cc3cc(CN4CCOCC4)on3)CC[C@H]2O)cc1 2356343966 XAXHJGNJGNVJMW-QIJUGHKUSA-N 465.572 1.245 0 1 JDAF CCOC(=O)CCc1cc2ccoc2c(OCCCC(C)C)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356352815 CAGPKWVTJKYPLU-SKMMUNMESA-N 496.553 1.922 0 1 JDAF O=C(NC[C@@H]1O[C@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)[C@@H]1O)Nc1cccc(F)c1 2356808989 AMDQBFLEARAQKI-IRMYBRCSSA-N 490.507 1.314 0 1 JDAF COc1ccc(CNC(=O)[C@@H]2O[C@@H](CCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)CC[C@H]2O)cc1 2356846466 OOGBPTQDJFBBAV-PIPAXWFJSA-N 481.593 1.891 0 1 JDAF CN1[C@H](CCC(=O)N2CCN(C3=CC=C[CH]N3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccccc1 2356864166 NRVIZUBBWJKVCJ-PLXFJCCSSA-N 477.633 1.147 0 1 JDAF COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H]1C 95600730 CTEQLXWVFDYWAW-YVHKJVDXSA-N 499.568 1.708 0 3 JDAF COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 8603658 YSEWWCDRPJKOPR-INIZCTEOSA-N 459.524 1.857 0 1 JDAF Nc1ncnc2c1nc(-c1cccs1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccccc1 40487406 PPCJJILWULBTNK-HLGGZIHFSA-N 452.496 1.186 0 1 JDAF O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085301 OKUFWANIJITQMI-IBGZPJMESA-N 486.525 1.140 0 1 JDAF COc1cc2nc(N3CC[C@H](NC(=O)c4ccncc4)C3)nc(NC[C@H](C)O)c2cc1OC 82119283 KLEPBPBHJSBEHQ-HOCLYGCPSA-N 452.515 1.843 0 1 JDAF Cc1c(Nc2ccccc2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1Cl 95626150 PZKAQECJZQGQBZ-GHHWKCCRSA-N 453.831 1.147 0 1 JDAF in-man CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@H]3[C@@H](CO)O2)CC1 95899814 RZMZFCOIIAQHGY-USHXRURQSA-N 472.586 1.909 0 1 JDAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4cn[nH]c4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101011681 TUUOOTOFTLPOMW-RDPSFJRHSA-N 464.478 1.966 0 1 JDAF CC(=O)NC[C@H](O)CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 101531710 XNXGFQKHBSEETN-WOZUAGRISA-N 454.571 1.805 0 1 JDAF Cc1ccc2c(c1)/C(=c1/s/c(=C/c3ccc(C=O)c(C=O)c3)c(=O)n1CCN(C)C)C(=O)N2 101738369 POURHOPQKQGJQE-GSHCSQMISA-N 461.543 1.385 0 1 JDAF COCCNS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)[C@@H](c1c(C)nn(C)c1C)C3=O 103279334 CTNRKKZQCPERLN-FQEVSTJZSA-N 456.524 1.981 0 1 JDAF C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5cncs5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 202893607 PMQARYXSJFADJV-WLOPVIGXSA-N 488.913 1.890 0 1 JDAF C[C@@](O)(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccc(F)nc3)cc2s1 219448303 RDYQHAHMZQXJMK-QGZVFWFLSA-N 450.477 1.429 0 1 JDAF CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](C)CO)OCC 299882909 QNDRJLHRTYNHMW-NSISKUIASA-N 486.502 1.944 0 1 JDAF COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)NCCO 584905282 MSAKNAXUJISZBR-UHFFFAOYSA-N 496.977 1.185 0 1 JDAF in-vitro CC=C1[C@H](O)OC[C@]2(C(=O)O)[C@@H]1[C@H](C(C)C)[C@H](O)[C@]13N(C)CC[C@]21c1cccc(O)c1N3C 2356563381 ZWTKVKLDLQBSRB-XRXZQRILSA-N 458.555 1.740 0 1 JDAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccc(C(=O)OC)cc3)N1[C@@]2(C)C(=O)OC 61944652 AHDYTCKBDOQNRY-JEZSTIGHSA-N 459.524 1.313 0 3 JDAF Cc1sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c2c1S(=O)(=O)N1CCN(C)CC1 4799552 WFDPCZBBOLJQTP-CQSZACIVSA-N 467.617 1.104 0 1 JDAF C[C@@H]1CCC[C@@H](NC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H]1C 12537556 WLWDMSRFQIZTIU-RTYCURFASA-N 496.582 1.066 0 1 JDAF O=C1CC2(CCCC2)[C@@H](O)C(=O)N1CCCCN1CCN(C2=NS(=O)c3ccccc32)CC1 13650167 NXIWKPDRAZFAJM-KEDGCLKXSA-N 472.611 1.547 0 1 JDAF CC(C)[C@H](OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)O[C@@H](C(=O)O)C(C)C 17252913 IPICFSFUAKDZEI-APIJFGDWSA-N 460.524 1.625 0 1 JDAF COc1ccc(C(=O)N2CCN(C(=O)Nc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCNC2=O)cc1 25431091 LHDREFPGGKRKHW-NHCUHLMSSA-N 479.537 1.449 0 1 JDAF biogenic COC(=O)CCC(=O)N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 28763475 PGIBGSVRAVGQMY-LBCSGLCVSA-N 456.539 1.394 0 1 JDAF CC1(C)O[C@@H]2CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@H]3[C@@H]2O1 28818623 OKQRJNSDZLFCKE-CUYVQJCZSA-N 473.573 1.019 0 1 JDAF COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(cccc4=O)[C@@H]2N3C(=O)C2CCCC2)c1 95868944 NOLMUHQUPIGOLK-ZXMXYHOLSA-N 465.550 1.854 0 1 JDAF CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)Cc5ccncc5)ccc4O[C@H]3[C@@H](CO)O2)CC1 95901608 LVKYMQHIUYSGLY-UAHYIAQRSA-N 480.565 1.421 0 1 JDAF CN1C=CCC(C(=O)OCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 100021513 TZSDLSWWBXZUFQ-SBHAEUEKSA-N 485.562 1.553 0 1 JDAF COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cn1 113223896 QEGVAYPSQNTHCU-CQSZACIVSA-N 499.601 1.437 0 1 JDAF Cc1nc2c(NCCN3CCOCC3)nc(-c3ccccc3)nc2n(CCN2CCOCC2)c1=O 142715827 BOJRVKCURRZDPG-UHFFFAOYSA-N 479.585 1.238 0 1 JDAF [3H]C([3H])([3H])Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@@]2(COP(=O)(O)O)C[C@@H]12 169307154 NDCFGYFBDZLTJB-UNVHBQKTSA-N 475.739 1.060 0 1 JDAF CCn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(C)(C)O 169701757 AGJGYEKEFILLEX-UHFFFAOYSA-N 465.518 1.857 0 1 JDAF O=C1Nc2cn(CCN3CCOCC3)nc2C(=O)NCCOCCc2cc(ccn2)-c2nc1cs2 299821214 BUIQKCSRWRGMOY-UHFFFAOYSA-N 497.581 1.289 0 1 JDAF CC1=C(c2ccc3nc(-c4ccc5c(c4N)CCN(S(C)(=O)=O)C5)[nH]c3c2)NNC(=O)C1 586954772 GTDHJZWAIPKCPJ-UHFFFAOYSA-N 452.540 1.885 0 1 JDAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C(=O)N1Cc1cccnc1 2356290385 REDLZKCKKBUNNS-HKUYNNGSSA-N 476.455 1.539 0 1 JDAF C=CC=C[C@@H](c1ccc(O)cc1)c1cc(O)cc(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356425212 AJGWJEALFNEVQW-FOBCVHMSSA-N 460.479 1.159 0 1 JDAF COC(=O)c1cc(CC=C(C)C)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(CC=C(C)C)c1 2356438973 AHSLGPOCIDVBIR-IBSIGNDISA-N 450.528 1.669 0 1 JDAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)OC(C)=O)[C@@H]12 2356468300 XGLOPSNBSMBXSE-NSNOHRKYSA-N 453.532 1.530 0 1 JDAF CC(C)[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N1CC[C@H]2CCN(S(=O)(=O)c3ccccc3)C[C@H]21 199360016 ZHSYPERXXNSAPP-WLRLJWMZSA-N 462.616 1.272 0 3 JDAF N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCN)c2=O)cc1 13527059 GNRDXVUGTIYDJV-UHFFFAOYSA-N 467.961 1.925 0 1 JDAF NC1=NC[C@H](Cc2cc(I)c(O)c(I)c2)C(N)=N1 13757787 FKVKQXNEQNABEB-LURJTMIESA-N 470.052 1.446 0 1 JDAF CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O 29040291 HRNDSWNULCAEJC-UOYMAUKRSA-N 456.956 1.364 0 1 JDAF COC(=O)/C=C\C(=O)N(C)[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCCN3CC2CC2)[C@H]1O5 29325243 ICCVVGJKOZFIGU-JVBAFADDSA-N 482.577 1.903 0 1 JDAF CC(C)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)NCCC(=O)O)C1 29346926 YGGMQGBRIORTOU-QZTJIDSGSA-N 470.611 1.878 0 1 JDAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O 82235738 QQPJOBOCGKJXQB-JOCHJYFZSA-N 476.574 1.351 0 1 JDAF Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNS(=O)(=O)c3ccccc3F)O[C@@H]2CO)c1 95675602 JUMQDWHPHZAWJD-FFZOFVMBSA-N 486.587 1.690 0 1 JDAF COc1ccccc1NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C 95837380 ZODITPIVHHGZAH-SVMVAKDDSA-N 488.589 1.975 0 1 JDAF COc1ccc(C(CO)CO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 148415854 HTAZXGNJUCWRTB-UHFFFAOYSA-N 484.538 1.985 0 1 JDAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@H]43)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 169336308 YPPGECIVBJQAPM-ZPLOVTKXSA-N 455.584 1.154 0 1 JDAF COC(=O)c1ccnc2[nH]c([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)nc12 586939554 AADDWVLHFOYMSI-INIZCTEOSA-N 457.512 1.695 0 1 JDAF C[C@@]1(Cc2nc(-c3ccc4c(c3)OCO4)no2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963206280 OREXANCJWKZMTA-XAPDGSRCSA-N 462.466 1.404 0 1 JDAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(S(N)(=O)=O)c2)c1 1857604716 AVDQKWNDTMPNLC-HXUWFJFHSA-N 490.582 1.849 0 1 JDAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(COc2nc(Cl)nc(N3CCOCC3)n2)nn1 1911583765 VRPQHRSATFUUKX-SFHVURJKSA-N 498.931 1.970 0 1 JDAF CS(=O)(=O)c1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cc(-c4ccccc4)cn3)[C@H]2O)cc1 2356295844 JNCCJMAYUHGENV-CCSDVLNMSA-N 455.536 1.769 0 1 JDAF 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CCC[S@@](=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 103279210 GCABXGCWRVHNHH-PMERELPUSA-N 468.517 1.170 0 1 JDAF COCCNc1nc(-c2ccc(NC[C@H](C)O)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 115621900 HEPZLHGFWGTONU-ZDUSSCGKSA-N 461.544 1.250 0 1 JDAF COC(=O)CCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 169302684 PGIBGSVRAVGQMY-ONEZRSSFSA-N 456.539 1.394 0 1 JDAF 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 195368223 PDUZQRJSVCSRKJ-CKBQENMWSA-N 472.542 1.556 0 1 JDAF O=C(NCC1COC1)c1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O 221366489 RVXVETWLKMPLCF-GOSISDBHSA-N 476.489 1.456 0 1 JDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c1)O2 587410686 WDPMDZCWUYNGPF-IIBYNOLFSA-N 461.496 1.065 0 1 JDAF Cc1cc2c(cc1O)[C@@H](c1cnc3c(c1)c(C)nn3[C@@H]1CCS(=O)(=O)C1)N[C@H](C(=O)O)C2 963511007 RMNOHKPKLVWVQZ-MOXGXCLJSA-N 456.524 1.802 0 1 JDAF 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C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cnccn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 68203050 BNAWAMPTLLVBEW-AUSHCKSDSA-N 482.884 1.829 0 1 JDAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C 95679813 MLJAMUQGVSOBQO-QEEYODRMSA-N 467.588 1.801 0 1 JDAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)S(C)(=O)=O 95727107 UHSLANBOFDVSPV-SLEUVZQESA-N 485.422 1.109 0 1 JDAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)CN5CCOCC5)C[C@@H]34)cc2)c1 95871552 GPYFMRWYIFJGDJ-PPJWLVRDSA-N 465.550 1.192 0 1 JDAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2CO)c1 95906717 DLPKAADRPBRJKH-JBACZVJFSA-N 466.531 1.728 0 1 JDAF N#Cc1ccc(CNS(=O)(=O)CCN2C[C@@H]3CN(CCc4ccc(F)cc4)C[C@H](C2)O3)cc1 141304797 ZLGQNDJCTWIGBZ-PSWAGMNNSA-N 472.586 1.744 0 1 JDAF CN(C)CCNS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(N)ccc2CC3)cc1 149721019 LWASBERIDPZIPH-UHFFFAOYSA-N 454.556 1.159 0 1 JDAF OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCCC[C@@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 169694188 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455.515 1.572 0 1 JDAF COc1ccccc1C1=C(c2cn(CCCNS(C)(=O)=O)c3ncccc23)C(=O)NC1=O 26977569 HWNCVVIALYGUHT-UHFFFAOYSA-N 454.508 1.551 0 1 JDAF COC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(N3CCOCC3)oc2C)C1 71335123 BLRRJOIQOOKMOD-WOJBJXKFSA-N 450.580 1.447 0 1 JDAF O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccncc1 95675670 DSHMBJFFZMCEDJ-YSIASYRMSA-N 451.520 1.157 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1 95699601 LHFSHOQFEKXBEF-YDHSSHFGSA-N 486.613 1.660 0 1 JDAF O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]2N1Cc1cocn1 95881014 GCMHBOPSZIJKEI-RLBLXZPPSA-N 461.522 1.588 0 1 JDAF Cc1ccc(S(=O)(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)cc1 140676916 ZMBVXWJIISRQDP-JXFKEZNVSA-N 491.566 1.877 0 1 JDAF O=C(O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 207543016 YBXGCNSFQUQFHL-YRIDSSQKSA-N 483.395 1.254 0 1 JDAF 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COc1cc([C@H]2c3cc4c(cc3[C@H](NS(C)(=O)=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 31820879 MWFXNFJHEFQNFL-CXTHYWKRSA-N 491.518 1.966 0 1 JDAF N#Cc1ccc(C(=O)N2CCN3C(=O)[C@@H]4C[C@H](SCc5ccco5)CN4C(=O)[C@H]3C2)cc1 36364795 HPXLKCRBXQHWAG-SLFFLAALSA-N 450.520 1.721 0 1 JDAF biogenic Nc1ccn([C@@H]2O[C@H](CO[P@]3(=O)OCC[C@H](c4cccc(Cl)c4)O3)[C@@H](O)[C@@H]2O)c(=O)n1 40576500 KITCSYSIFNRLCM-AAJGRZDWSA-N 473.806 1.401 0 1 JDAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 95702517 NXFJWNKHPSDLSE-IXFSTUDKSA-N 490.564 1.855 0 1 JDAF COc1ccccc1CN(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C 95862056 QHTRHHVBBSPOHC-SELNLUPBSA-N 459.591 1.943 0 1 JDAF COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 95892400 IKCXPROSXQUBBA-SCWSEQNSSA-N 486.525 1.769 0 1 JDAF O=C(c1cscn1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 140355701 QHYCSTOTSDMEKC-UHFFFAOYSA-N 482.541 1.913 0 1 JDAF 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CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SC 100901074 SYKGIQJYEOUYJN-UHFFFAOYSA-N 496.534 1.309 0 1 JDAF NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1OC(F)(F)F 113492022 PEAXELKOARVENA-IAGOWNOFSA-N 477.439 1.858 0 1 JDAF CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC[C@@H](C(N)=O)C4)n3)cc2)CC1 115625815 UGMGIELDITWZMC-GOSISDBHSA-N 461.570 1.449 0 1 JDAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(Cc2ccccc2)C(=O)[C@@H](O)CO)c1 167100963 PPZZXBDAPRZIBP-KIHHCIJBSA-N 451.567 1.878 0 1 JDAF Cc1c(NS(=O)(=O)c2ccc3nc(-c4cnc(N)nc4O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587253801 QDNQVOQBCBVSJI-UHFFFAOYSA-N 492.521 1.906 0 1 JDAF CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@](C)([C@H](O)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C3CC[C@@H]12 2356622057 ZWEVPQYCCYWCGH-KIACSERHSA-N 484.630 1.104 0 1 JDAF COc1cc(-c2ccccc2)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1-c1ccccc1 2356807112 WDSDGOGILPOQEE-WMCSKNHISA-N 454.475 1.914 0 1 JDAF CN1[C@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(CO)o1 2356862891 UOIQWZAOVIGQIE-AAIMPIBUSA-N 458.534 1.381 0 1 JDAF O=C(NCc1ccccc1Cl)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 61897655 SWJCDSCADAXKPE-QFACEVIFSA-N 464.927 1.395 0 3 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1cccs1 61946398 TWIICTDGYMRYAR-XYJFISCASA-N 485.632 1.185 0 3 JDAF O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(Cl)cn12 13781472 RQBSBAWUPNEWKX-KRWDZBQOSA-N 454.639 1.968 0 1 JDAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccccc4C(=O)O)CO[C@H]32)cc1 25422004 WOLVEQDLPRBIDY-NMLBUPMWSA-N 464.482 1.242 0 1 JDAF biogenic CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CF)C(=O)NC(=O)N1CCOCC1 28637583 VMRFDDWKBIYYIX-OALUTQOASA-N 464.538 1.173 0 1 JDAF C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 28761170 CJCFMXKIZYPGML-XKBJMIRMSA-N 476.563 1.674 0 1 JDAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cccnc2=O)[C@@H](F)[C@@H]1O)Oc1ccccc1 40866898 LXWLBMJUHGIEPQ-WIISEXIBSA-N 471.378 1.195 0 1 JDAF N=C(N)NCCCCNC(=O)Oc1c(Br)cc(O)c(CC(=O)O)c1Br 42889087 XFAYUCCPAGOBFN-UHFFFAOYSA-N 482.129 1.896 0 1 JDAF biogenic CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)CP(=O)(OCC)OCC)C1 82200128 PMQIFLPILGIIQC-GBESFXJTSA-N 475.523 1.776 0 1 JDAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 82213754 DMJMOHWUCYOCIB-LEOXJPRUSA-N 499.564 1.605 0 1 JDAF O=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO 95676784 GOYHAEMMGZTJNJ-JBACZVJFSA-N 453.605 1.256 0 1 JDAF O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCc2ccccc2C1 95864915 IFERBHCAULHXKI-CEMLEFRQSA-N 460.527 1.764 0 1 JDAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@@H]1O2 95900525 NDUFHUOGHUIKBH-JBIZMDSKSA-N 461.559 1.258 0 1 JDAF CN(CCN1C[C@@H]2CN(Cc3ccc(C#N)cc3F)C[C@H](C1)O2)S(=O)(=O)c1ccc(C#N)cc1 142168044 LJNALGCCKPAENZ-SZPZYZBQSA-N 483.569 1.775 0 1 JDAF O=C(CO)N1CCN(Cc2csc3c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)nc23)CC1 205717269 LKOMKEGRNAHKRD-UHFFFAOYSA-N 493.593 1.708 0 1 JDAF CSCO[C@@]1(C)CO[C@@](C)(CC(=O)OC[C@@H]2C=C(O)[C@H](n3cnc4c(N)ncnc43)O2)C1 299819921 DNDWDWQZSPXDGJ-KUWYXTSNSA-N 465.532 1.956 0 1 JDAF OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc3c(c2)OCO3)cc1 299821908 CJZGTRIZBSILBI-RRJCBXKSSA-N 459.539 1.528 0 1 JDAF COc1ccc(Cc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956613 FCMXEDKUJSTHQS-UHFFFAOYSA-N 485.610 1.935 0 1 JDAF CC(=O)[C@](O)(C(=O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)[C@@](O)(C(C)=O)[C@@H](C)O 586989899 AHQQRPQHINTYFH-FIGDQLLASA-N 463.442 1.356 0 1 JDAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12C=COC2(C)C 961779121 ASEUYNUDYGXMRR-MCEYFSPLSA-N 463.534 1.896 0 1 JDAF COc1cc([C@]2(C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccc1OCCCC(=O)O 963226974 ZFFRUSBVAOHSET-WOGXIUBCSA-N 468.510 1.683 0 1 JDAF NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C1CCCCC1 1772602891 RGRFKVBJKWTOOK-PXNSSMCTSA-N 461.563 1.410 0 1 JDAF COc1cc(CC[C@H](C[C@@H](O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c2)OCO)ccc1O 2356352268 QFEPCGKTODRGJZ-QWFCFKBJSA-N 466.527 1.993 0 1 JDAF CC(C)C[C@H](NC(=O)[C@H](O)Cc1ccc(O)c(Cl)c1)C(=O)N1[C@H](C(N)=O)C[C@@H]2CC[C@H](O)C[C@@H]21 2356540745 JEQFQALMOOSYPM-DVHLYRJSSA-N 496.004 1.096 0 1 JDAF O=C(O)COCC(=O)N[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@H]12 2356853865 RKAZGEGHISYITH-UGKGYDQZSA-N 465.462 1.315 0 1 JDAF CCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@H](CC)C(=O)NC1CCCC1 4383544 GEPTVEKAIRWAOO-LJQANCHMSA-N 456.547 1.878 0 3 JDAF O=C(Nc1ccc(F)c(Cl)c1)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 61908563 XEMUHBSEJINTBB-PLLDYVMSSA-N 468.890 1.856 0 3 JDAF COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)[C@H](CO)NC(C)=O 1550370 XBMSHQNMZBTKDL-JTQLQIEISA-N 497.398 1.627 0 1 JDAF Cn1c([C@@H](F)c2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)(O)O)C(=O)O)cc21 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CC(C)(C)NC[C@H](COc1ccc(O)cc1C1CCCC1)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356428851 ZRAGJXLAAQJFJR-TWSPXQGKSA-N 483.558 1.094 0 1 JDAF O=C(C=Cc1ccc(O)cc1)O[C@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)C=Cc1ccc(O)cc1 2356447237 NRDKGYVJVVIBTH-MLNLTJHKSA-N 484.457 1.618 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCO2 61946218 GOEWTOAFXZXQCM-PNCHPQGNSA-N 473.574 1.663 0 3 JDAF COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)NC1CCCCC1 4277845 XIDYGFSNQVKMBM-FCHUYYIVSA-N 488.585 1.471 0 1 JDAF biogenic O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccccc3)CN21)NCc1ccc(F)cc1 15707683 DDSHLVTXDNDKAX-HBMCJLEFSA-N 453.518 1.985 0 1 JDAF biogenic CC[C@H](C)[C@H](NC(=O)CCc1ccc(O)cc1)C(=O)N1CCN(CCOC(=O)[C@@H]2CCCN2)CC1 27859720 ODDZDPVYCGVHFS-APTRMMRNSA-N 488.629 1.295 0 1 JDAF N#Cc1ccc(OCCN2C[C@@H]3CN(CCCNS(=O)(=O)c4ccc(F)cc4)C[C@H](C2)O3)cc1 38256782 JDJNGXPUPXBSFP-ZRZAMGCNSA-N 488.585 1.830 0 1 JDAF 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CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC(=O)[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](O)[C@@H]1[C@@H](O)[C@@H]3O 1857636456 ILYYQPIBLIIODJ-ZCZFKFFDSA-N 496.685 1.748 0 1 JDAF CN(C)c1ccc(C(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ncccn3)CC2)cc1 2356286042 LPQSHEIPQPGGRY-AKFKNWHVSA-N 463.630 1.805 0 1 JDAF CN(Cc1ccccc1)Cc1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)N2CCC(C(N)=O)CC2)nn1 2356820726 FNUCXTYQBCAXTN-YFNKSVMNSA-N 479.629 1.344 0 1 JDAF C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1CCc1ccccc1F 199236842 ZVUNEJHGFYPLOO-HSZRJFAPSA-N 491.541 1.641 0 3 JDAF NCC(=O)N1CCN(c2nc(N3CCCC3)c3nc(Cl)c(NCc4ccccc4)nc3n2)CC1 6041259 QHLPGVZGKYWXFU-UHFFFAOYSA-N 481.992 1.893 0 1 JDAF CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@@]23C[C@H]1C(=O)OC 72142232 IADBSYLLQNLZJS-XBCBRRGRSA-N 471.466 1.159 0 1 JDAF O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)c1ccc(F)cc1 95676654 DCOUIHVSHDCYLI-NEWSRXKRSA-N 454.495 1.972 0 1 JDAF 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NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(F)cc1)[C@H](C3)C2 169307482 OGOJJFPCRXUUKA-YOXHWHBZSA-N 467.588 1.686 0 1 JDAF COC(=O)/C=C\C(=O)N[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 169361102 PQKHESYTSKMWFP-FINHQDKJSA-N 454.523 1.170 0 1 JDAF in-vitro CN1CCC(c2ccn(-c3ncccc3C(=O)N[C@@H](Cc3ccccc3)C(=O)C(N)=O)n2)CC1 205369551 JYQRHBUMDNLJNV-NRFANRHFSA-N 460.538 1.472 0 1 JDAF Cc1c([C@@H](O)CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2ccc(C#N)cc2)ccc2c1COC2=O 205533071 ORIRRWCFAZEYQT-HOIFWPIMSA-N 453.520 1.718 0 1 JDAF COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(C)c1C 299805058 HHGCWLZPITVHKZ-QQGHCSHDSA-N 487.593 1.999 0 1 JDAF C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 299878388 IYSOOMOBNWPJDU-TUACAJSNSA-N 481.593 1.875 0 1 JDAF Cc1cc(C(=O)N2CCN(C(=O)c3cc(F)cc(N4CCNCC4)c3)CC2)ccc1O[C@H]1CCNC1 653861076 PLKLAUZNLRPHFY-DEOSSOPVSA-N 495.599 1.883 0 1 JDAF 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NC(=O)c1nnn([C@H]2CCN3C(=O)c4cc(-c5ccccc5F)ccc4NC(=O)[C@H]3C2)c1C(N)=O 25195680 SACWBRLHFDNZMT-YVEFUNNKSA-N 477.456 1.080 0 1 JDAF biogenic O=C(Cc1ccccc1)N[C@@H]1[C@H](O)[C@@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@H]1CO 27201669 USKJPBZZRGELLH-DMKCZBPRSA-N 452.515 1.159 0 1 JDAF CN1CCN(c2nc3c(c(-c4cc(F)ccc4Br)c2CN)c(=O)n(C)c(=O)n3C)CC1 34663112 PPJPCHRLGTVRBJ-UHFFFAOYSA-N 491.365 1.411 0 1 JDAF N#Cc1ccc(OCCN2C[C@@H]3CN(CCNS(=O)(=O)c4ccccc4F)C[C@H](C2)O3)cc1 38245172 SCGHOSSLGPNTTM-OYRHEFFESA-N 474.558 1.440 0 1 JDAF C[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)[C@H]1O 45506254 JWALONHVQNKYEL-FQUQYDMUSA-N 470.478 1.156 0 1 JDAF C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1C[C@H](O)C[C@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1 71342076 LCAPTPZGZUFLDO-NOGCDZMRSA-N 498.967 1.759 0 1 JDAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN 82235283 CBXCRXGAOJZLAF-PKTZIBPZSA-N 487.645 1.832 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)S(C)(=O)=O 95854798 OHAXUYHLYADXFI-PJIJBLCYSA-N 453.561 1.147 0 1 JDAF O=c1c2ncn(C[C@]3(CO)C[C@@H]3CO)c2nc2[nH]c(-c3ccc(Br)s3)cn12 101824270 DALBHSZYGXVWEN-XLFHBGCDSA-N 450.318 1.854 0 1 JDAF Cn1nccc1S(=O)(=O)N1CC[C@@]2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)[C@@H](O)C1 113633801 AIDHFOGKHIKDAH-QFBILLFUSA-N 472.489 1.704 0 1 JDAF O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)N1CCN(C(=O)c2ccno2)CC1 169708444 INMKZTDIBHQPRI-UHFFFAOYSA-N 496.568 1.740 0 1 JDAF OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)c3c2OCCC3)[C@H](O)[C@@H](O)[C@@H]1O 206124290 GVIPYXRETQCEAK-YVTYUBGGSA-N 478.925 1.542 0 1 JDAF COCCOc1ccc(C(=O)C2CCN(CC(=O)NCc3nc(=O)c4c([nH]3)CCOC4)CC2)cc1 208780426 YBDVEUNJLWDATQ-UHFFFAOYSA-N 484.553 1.079 0 1 JDAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3ccco3)C2)c1 299886553 XJABWLIVQPCFJT-CEWLAPEOSA-N 455.511 1.825 0 1 JDAF COC(=O)c1cc2[nH]c(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)nc2cc1OC 586957241 SWMUCQOFETWNHZ-UHFFFAOYSA-N 475.523 1.978 0 1 JDAF N[C@H](Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587222082 XZABASKOUHHTJE-HTQZYQBOSA-N 452.773 1.419 0 1 JDAF CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N(C)c4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O 1857563799 WBUOCDGSBFEIOR-DDDALXFXSA-N 463.325 1.930 0 1 JDAF CO[C@@H]1CC(=O)O[C@H](C=C[C@H](C[C@H](OC(C)=O)[C@H](C)OC(C)=O)OC(C)=O)[C@@H]1OC(C)=O 2356586398 YNTIAHRXSYOOOL-GUQPVKQISA-N 458.460 1.010 0 1 JDAF CC(=O)O[C@@H]1C=C2C[C@@](C)(C(=O)[C@H](O)C3=C(C)[C@H](OC(C)=O)C[C@@H]1C3(C)C)[C@H](O)C[C@H]2O 2356766393 CYDOOPFWDIWLOT-VBRQGOLQSA-N 450.528 1.604 0 1 JDAF CC1(C)CC(=O)c2c(ccc3c2NC(=O)[C@@]32C[C@@]34CN5CC[C@H](O)[C@@]5(C[C@H]3C2(C)C)C(=O)N4)O1 2356801592 QRWUMHYQZPNJHW-COAQTKGJSA-N 465.550 1.744 0 1 JDAF N=C(N)NCCC[C@H](NC(=N)N)C(=O)[C@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)O 2356841972 MJWKWTWOJQCUML-NJYVYQBISA-N 494.596 1.432 0 1 JDAF CNC[C@@H]1CCN(C(=N)NC)C[C@@]12[C@H]1CC[C@@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356871509 YBPQSBAGRVEWNE-CFAQDCCOSA-N 458.603 1.744 0 1 JDAF Cc1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 756045 QVFKKYJLWYWDMH-XXBNENTESA-N 464.566 1.838 0 1 JDAF COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4ccccc4)ncnc32)c1 3919770 GWYYNIONMVSSCP-JJPBMRITSA-N 490.520 1.496 0 1 JDAF COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4OC)CC3)nc(N)c2cc1OC 3939113 TVKDDIPFFFMLKI-UHFFFAOYSA-N 483.525 1.974 0 1 JDAF CS(=O)(=O)Nc1ccc(OCCN2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 26719287 OARAVECYCGSVNG-UHFFFAOYSA-N 496.611 1.266 0 1 JDAF CN(CCCSc1ccccc1)CCN(C)CCCn1cnc2c1c(=O)n(C)c(=O)n2C 27727484 YYVAJCFYKRZVOT-UHFFFAOYSA-N 458.632 1.870 0 1 JDAF O=C1NC(=O)C(c2cnc3cccnn23)=C1C1=CN2CCN(C(=O)N3CCCCC3)CC3=CC=C[C@@H]1[C@H]32 28970224 KKPTVGBGAOTBAO-UUOWRZLLSA-N 497.559 1.741 0 1 JDAF CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccc(OC)cn4)cc3)cc2n(C)c1=O 34800815 QQQVIQPNCAWTAO-UHFFFAOYSA-N 483.550 1.987 0 1 JDAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN1CCNCC1 82082305 QUEMPFUJVMEHEC-NRFANRHFSA-N 488.541 1.290 0 1 JDAF CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1cc(F)ccc1F 95603834 OZAUXIHXWWFEER-PLACYPQZSA-N 458.546 1.664 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNS(=O)(=O)Cc3ccccc3)O[C@H]2CO)cc1 95663334 AAPXGHZDIBGLGA-HJNYFJLDSA-N 482.624 1.692 0 1 JDAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95823881 BSVDSSJFUCOKCC-DMPWYTOCSA-N 479.574 1.995 0 1 JDAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95855518 STAOVCLIRAPWPM-QHRIQVFBSA-N 466.560 1.532 0 1 JDAF Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccccc3)O2)c1 95886047 CHNLVZZEOGEREF-YSFYHYPLSA-N 471.558 1.310 0 1 JDAF COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 95887640 GXFSXISHSMAVNQ-HCXYKTFWSA-N 475.369 1.896 0 1 JDAF CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 95899099 RULZJLKRRRCHIA-ABSDTBQOSA-N 450.561 1.271 0 1 JDAF CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCc3ccccc3)O[C@H](CO)[C@@H]1O2 95903002 TVZJESBMTOHXDE-VARILPKDSA-N 460.552 1.802 0 1 JDAF COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 100686564 PQKHESYTSKMWFP-PWOSJBFISA-N 454.523 1.170 0 1 JDAF O=C(NCc1cccc(N2CCN(C(=O)Cc3c[nH]cn3)CC2)c1)c1nc2ccccc2c(=O)[nH]1 114403325 YXSJVSGLVWXWOT-UHFFFAOYSA-N 471.521 1.468 0 1 JDAF Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cn3)CC2)cn1 299824582 CKLVLBHPCGYRLW-UHFFFAOYSA-N 485.410 1.882 0 1 JDAF COc1ccc2ncc(=O)n(C[C@H](N)C3(F)CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 299839803 ZIHZRRYJVFYYED-HTRPDDGJSA-N 496.543 1.899 0 1 JDAF O=C1NC(=O)C(c2nnc3ccccn23)=C1c1cn(CCCN2CCOCC2)c2ccccc12 299857341 NHBBJBOGWGWTRG-UHFFFAOYSA-N 456.506 1.974 0 1 JDAF CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C 584904779 GTLUNMWXGUIRTC-UCNVUYJDSA-N 457.571 1.890 0 1 JDAF in-vitro CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cnnc(O)c4[nH]3)cccc12 586938491 WCYAUSPPAMUURJ-OAHLLOKOSA-N 497.585 1.561 0 1 JDAF C[C@]1(c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587529684 CKNJKSQXVXSANF-MENGARFESA-N 470.518 1.625 0 1 JDAF C[C@H]1CCc2c(sc3ncn(C[C@]4(C)c5[nH]cnc5C[C@H]5C(=O)N6CCC[C@H]6C(=O)N54)c(=O)c23)C1 963199584 CGBJVVBNIKAKLS-GHSZYSGQSA-N 492.605 1.979 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CCO2)c1C 1772574585 ZJEVJFDLCCWNCF-YLJYHZDGSA-N 477.504 1.668 0 1 JDAF CC1(C)C[C@H](O)C[C@@]2(C)[C@@H]1CC[C@@H]1C[C@H]3C[C@]12CC[C@]3(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356581533 ZMCHBXFQGYGBOK-DJIVPUFVSA-N 468.631 1.965 0 1 JDAF O=C(CCCC=CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C=C[C@@H](O)CCc1ccccc1)NC(CO)CO 2356747905 FQGNKSXLEDAGFC-LJXDPWEESA-N 461.599 1.480 0 1 JDAF CCOC(=O)N1CCN(C(=O)COc2ccc3c(c2)C(=O)CC2(CCN(C(C)=O)CC2)O3)CC1 4104033 ZYELQBWNTCMLJF-UHFFFAOYSA-N 473.526 1.712 0 3 JDAF CCOC(=O)CC[C@H](NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21)C(=O)OCC 61945224 NFQJIHKFAMSBKV-KRWDZBQOSA-N 468.514 1.830 0 3 JDAF CCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccc(Cl)cc3)nn2)[C@H](C(=O)OC)C1 96019792 HVIXAPJIOPIFIY-SFHVURJKSA-N 455.968 1.379 0 3 JDAF N=C(N)N1CCC(Oc2ccc([C@@H](Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1 13782198 ZOEBIFJKMNIWBG-OAQYLSRUSA-N 466.542 1.880 0 1 JDAF COC(=O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(SCCN(C)C)s3)[nH]c2=O)cc1 26578237 ZJFMOOMOCJVHOS-MZGHLJKDSA-N 457.577 1.223 0 1 JDAF C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@H](c3cccnc3)O2)O[C@H]1n1cnc2c(N)ncnc21 28710246 DKBOMNMJKXVZIU-NLNRPMCMSA-N 478.402 1.116 0 1 JDAF CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCNC2 28863562 DEJXGNZNGZIZTD-UHFFFAOYSA-N 455.509 1.552 0 1 JDAF CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@@H](C(N)=O)CN3)[C@H]2SC1 40465938 IZALNCRKQPVXHH-PMAPCBKXSA-N 491.573 1.280 0 1 JDAF COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCCCN3CCCC3=O)c2cc1OC 82131358 NHOKDPCBOULUQP-OAHLLOKOSA-N 456.547 1.773 0 1 JDAF COc1cc(N[C@H](C)CCCNC(=O)[C@@H](CCCN)NC(=O)[C@H](N)CCCN)c2ncccc2c1 84618803 NLMURFAGFVSNCM-DUXKGJEZSA-N 487.649 1.230 0 1 JDAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CN(C(=O)C2CCC2)C1 95793751 SPIQDFJCHOZYOP-FQEVSTJZSA-N 454.571 1.504 0 1 JDAF CNC[C@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95859925 BBANJQAPFPHFFB-JKIFEVAISA-N 453.586 1.988 0 1 JDAF CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1 95898960 SBBAPVWHPDIFCH-BBTUJRGHSA-N 464.588 1.580 0 1 JDAF Cn1nccc1S(=O)(=O)N1CC[C@]2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)[C@H](O)C1 96167533 AIDHFOGKHIKDAH-APWZRJJASA-N 472.489 1.704 0 1 JDAF CCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1 118799771 KJFJYVLMUOKLEM-UHFFFAOYSA-N 454.560 1.560 0 1 JDAF COCCNC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1 144851568 PLMNMNSCXHXRME-ZSOIEALJSA-N 467.511 1.589 0 1 JDAF Cc1nc([C@@](C)(CS(C)(=O)=O)NC(=O)c2cc(OCC(F)(F)F)c(C3(O)CCC3)cn2)no1 146376632 MXKLWLHQXVFTGX-QGZVFWFLSA-N 492.476 1.775 0 1 JDAF NC(=O)c1c(NC(=O)c2ccc(CN3CCS(=O)(=O)CC3)cc2)sc2c1CC[C@@H](CO)C2 1772639710 GBEPILPAVQVXJT-OAHLLOKOSA-N 477.608 1.427 0 1 JDAF CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2Cl)C(=O)[C@H]2C[C@H](O)CN23)cc1 2356290994 HLIUBOJCTCXYCO-RBBKRZOGSA-N 482.968 1.857 0 1 JDAF CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@H]2C(=O)C[C@]34C[C@@H]5C[C@@H](O[C@@]5(CO)[C@@H]3OC(C)=O)[C@@H]4[C@]12C 2356806147 AFJPVFBOSJDQSM-UUBFBTMWSA-N 450.528 1.392 0 1 JDAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1O 2356863239 UQDKTUZMPWKDJG-YMKRZQJGSA-N 478.450 1.139 0 1 JDAF COc1ccc(-c2nnn(CC(=O)N(CCCO)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)cc1 6157217 UYBKLFCUSHZKON-HSZRJFAPSA-N 493.568 1.755 0 3 JDAF NCCCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1 36386761 VEHIVYMSPGGTPR-QHCPKHFHSA-N 493.697 1.542 0 3 JDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2F)OCc2cn(nn2)CCCC1=O 100210072 JYOVEVCXPRGJRX-UWVAXJGDSA-N 497.593 1.262 0 3 JDAF O=C1CN([C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)C(=O)c2cc(Cl)ccc2N1 755812 NSZYSFDCHNHSJC-NRFANRHFSA-N 470.957 1.794 0 1 JDAF CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F 1538430 DQIDMCUBRKTNER-OAHLLOKOSA-N 464.400 1.113 0 1 JDAF N=C(N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)O)C2)cc1 13763351 QHLANOGKLIJCAS-MJGOQNOKSA-N 467.482 1.350 0 1 JDAF COC(=O)CCCNC(=O)[C@H]1[C@@H](NC(=O)Nc2cccc(SC)c2)CCN1C(=O)CSC 25174125 YMLRGVPVVODJIB-QFBILLFUSA-N 482.628 1.932 0 1 JDAF biogenic COC(=O)[C@H](NC(=O)[C@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)c1cccn1C)C(C)C 25179806 JLQZCERPHJEFFO-CEWLAPEOSA-N 499.568 1.752 0 1 JDAF biogenic Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCCCCC(=O)O)C(=O)O)cc3)cnc2n1 28763807 BCSXSIFOTDDJGP-INIZCTEOSA-N 496.528 1.805 0 1 JDAF CO[C@]12CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C3[C@@H](OC(C)=O)C[C@@]1(C)OC(C)=O)O2 53621772 RYYSGTURNLKDPH-YTFCYUBMSA-N 452.456 1.856 0 1 JDAF O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82072997 BTRQTTNDNVKBCJ-FQEVSTJZSA-N 458.584 1.880 0 1 JDAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82207947 NSBPOWMYDHJDFS-YSFYHYPLSA-N 459.587 1.965 0 1 JDAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)c3cc(OC)ccc3OC)C2)c1 82213976 RMFDESKSVWHHIW-TZIWHRDSSA-N 458.511 1.621 0 1 JDAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 82220753 AQISZHGLSGPCIS-LEOXJPRUSA-N 499.564 1.605 0 1 JDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCc1ccncn1 95885461 UTKYSHZDQLUPQF-XSDIEEQYSA-N 489.960 1.978 0 1 JDAF CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95888075 LLYWWVMJCMZWQI-DSKINZAPSA-N 459.543 1.911 0 1 JDAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N(C)C)O[C@H](CO)[C@H]2O3)cc1 95902038 GJVLYDQXVFQAHZ-WACMXJRTSA-N 476.551 1.969 0 1 JDAF O=C(COc1cccc(C(=O)N2CCOCC2)c1)NC[C@@H](O)CN1CCc2ccccc2C1 218910964 VCBCXDCVFJZGTB-JOCHJYFZSA-N 453.539 1.073 0 1 JDAF COc1ccc2c(c1)c(=O)n(C[C@H]1CC[C@H](C(=O)N3CCN(C(=O)C4CC4)CC3)CC1)c(=O)n2C 299866231 VLNGSMWPFFTCFW-IYARVYRRSA-N 482.581 1.596 0 1 JDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N1 587842162 PMIKHGXHDBHTEC-NVLXWVALSA-N 498.345 1.391 0 1 JDAF CC1=C(N2CC[C@@]3(CCN(C[C@@H](O)c4ccc5c(c4C)COC5=O)C[C@@H]3F)C2=O)COC1=O 1772598880 LKYAXBZBRLJOEW-JXALWOEJSA-N 458.486 1.792 0 1 JDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)C=C(C)C(=O)O[C@@H]3C[C@H]4C[C@H](O)C[C@H]3N4C)C[C@H]1N2C 2356497264 IWXPYZSPSNEUBJ-YQSHVWEHSA-N 490.597 1.728 0 1 JDAF C[C@H]1CC[C@]2(C)C(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=CCC[C@@H]2[C@]1(C)CCC1=CC(=O)OC1 2356497504 PWVZAHFTBUBKNG-RWBGROPLSA-N 494.581 1.372 0 1 JDAF CO[C@H]1C[C@@H](Oc2ccc(O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)c(O)c2C(C)=O)O[C@@H](C)[C@H]1O 2356657584 MJUAEVZNNYRTEZ-BYJBYHISSA-N 456.488 1.374 0 1 JDAF C[C@@H]1O[C@H](OC=Cc2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@H]1O 2356684287 LYNULXHFPMVMTJ-KXAZIHRMSA-N 458.419 1.392 0 1 JDAF C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@](O)(CN[C@]2(C)CCN[C@@H](N)C2)CC(=O)O)CC[C@@H]1O 2356768213 KPQZSKZBZYXQBH-HHAZFRRRSA-N 486.698 1.192 0 1 JDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1cccc(F)c1 61945924 KYGBGAWZQIYPEA-CSODHUTKSA-N 497.593 1.262 0 3 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F 61946349 CMMUKIKJYLMGMW-INMHGKMJSA-N 463.501 1.604 0 3 JDAF CCOC(=O)N1CCN(C(=O)C[C@H]2C(=O)N(CCCOC)C3=CCCCC[C@]32C(=O)OC)CC1 203464325 VYWYOVGCNZSAPW-MHECFPHRSA-N 479.574 1.789 0 3 JDAF Cc1cccc2c1NC(=O)CN([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O 786722 JAXFUTFXUJEJDN-OAQYLSRUSA-N 450.539 1.449 0 1 JDAF O=C(O)Cc1c(Br)c(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1Br 13450157 BSVPFFCQYTZTHT-UHFFFAOYSA-N 486.068 1.202 0 1 JDAF biogenic CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)O[C@H]1O 26660616 DJZDZXBIMWDRNS-YZVAWVHESA-N 461.515 1.069 0 1 JDAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)c1ccccc1[C@H](O)[C@H]2O 27744224 IBPUDNIYZLPLNM-TZRRMPRUSA-N 490.604 1.901 0 1 JDAF C[C@H](C(=O)O)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C 27884058 YVBAGAQQCHDSJU-FQQAFBJJSA-N 493.626 1.248 0 1 JDAF COc1ccc(C(=O)NC(=O)NC2CCN(C[C@H](O)[C@H]3COc4ccccc4O3)CC2)cc1 27992676 DOCJPVZEDQUELB-SIKLNZKXSA-N 455.511 1.800 0 1 JDAF COC(=O)[C@@H]1CSCc2c(O)cccc2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 29320346 DVMGJSRZMYGZBL-KGLIPLIRSA-N 454.501 1.347 0 1 JDAF COC(=O)[C@@H]1CCCN1C(=O)C1=C[C@H](NC(=O)Nc2ccccc2Br)[C@H](O)[C@H](O)C1 33862707 XUKUZHLBVCGVKT-NXOAAHMSSA-N 482.331 1.155 0 1 JDAF biogenic Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CC[C@@]3(CCN(C)C3)C2)c(C)cc1Cl 73164330 GEMVCGNPOWIVPK-XMSQKQJNSA-N 481.018 1.861 0 1 JDAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN1CCNCC1 82082306 QUEMPFUJVMEHEC-OAQYLSRUSA-N 488.541 1.290 0 1 JDAF O=C([C@@H]1CCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccncc2)CC1 84712919 HEZRSHOUECQBJY-OAHLLOKOSA-N 458.569 1.446 0 1 JDAF COCCC1(C(=O)N[C@@H](Cc2ccc(-c3cn(C)c(=O)n(C)c3=O)c(C)c2)C(=O)O)CCCC1 95590696 VIWBDGPAOQYGRX-FQEVSTJZSA-N 471.554 1.768 0 1 JDAF O=C(N[C@@H]1C=C[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO)c1cnccn1 95678124 USGDOGGJJOICMT-QZNHQXDQSA-N 450.539 1.762 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(S(C)(=O)=O)[C@@H](C(=O)NCc2ccccc2F)[C@@H]1CO 95879467 ICOFJXYTAOFDPR-ZJKYRWHVSA-N 475.542 1.260 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccncc3)O[C@@H](CO)[C@H]1O2 95900968 AXSMPGQCOGKKGU-PMSBSAKUSA-N 454.527 1.283 0 1 JDAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)c1ccc2c(c1)OCO2 95905796 JUBNXNDAZCZNER-CDXJDZJCSA-N 462.524 1.422 0 1 JDAF CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1C[C@H](C)[C@H]2OCC(=O)[C@H]21 96170016 BCYUATIIMJMQLA-CZEIZJIKSA-N 456.587 1.398 0 1 JDAF O=C(N[C@H](Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C(=O)O)OCc1ccccc1 587207820 WYJQFWQHXKSCFQ-OAQYLSRUSA-N 495.536 1.235 0 1 JDAF CC1=C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(O)[C@H](O)[C@](C)(O)C=CC(C)(C)[C@H](O)C[C@H]1O 1857544903 XBWSSHUPJPRGSU-OSHXFVRISA-N 490.593 1.336 0 1 JDAF COc1cc2c(cc1OC)[C@@H]1COc3cc(O[C@@H]4C[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)ccc3[C@@H]1O2 2356744109 CUUYIHVPXTUHEO-ATFZBTEYSA-N 460.479 1.156 0 1 JDAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H]3CCC[C@H]4[C@@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 2356828922 IMKAMLGIDOAIBX-DRCOBMJKSA-N 460.619 1.657 0 1 JDAF Cc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 61946038 GSLUEEWCAUTOBV-IPJJNNNSSA-N 493.630 1.432 0 3 JDAF O=C1CN([C@@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)C(=O)c2c(Cl)cccc2N1 787311 QSRSREHVYVYLHM-IIBYNOLFSA-N 460.962 1.908 0 1 JDAF C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CO)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@@H](O)[C@H]1O 36107874 PDHCFMSBVAKZJF-GKWQGVFASA-N 468.631 1.965 0 1 JDAF CCCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O 39346349 YWKFATXLPWXDHW-UHFFFAOYSA-N 452.532 1.360 0 1 JDAF N[C@@H](CC(=O)N1N=CC[C@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1cc(F)c(F)cc1F 40895074 VCYLLLBFIQKZDE-XIKOKIGWSA-N 483.472 1.237 0 1 JDAF COCC(=O)N(C)CCN(C)c1nc(N[C@@H]2CCCCNC2=O)c2cc(OC)c(OC)cc2n1 82118207 KPXWFISNTKDZDL-MRXNPFEDSA-N 474.562 1.269 0 1 JDAF COCC(=O)N1CCN(c2nc(NCCCn3ccnc3)c3cc(OC)c(OC)cc3n2)CC1 82118377 IMUQZKPILOQLSE-UHFFFAOYSA-N 469.546 1.641 0 1 JDAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCCCN3CCCC3=O)c2cc1OC 82131931 BTZZYQGCTXFVIA-INIZCTEOSA-N 456.547 1.786 0 1 JDAF CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](C4(O)CCCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c1O 85511736 JXJDFRVDJCXSFQ-QMDPOKHVSA-N 490.505 1.636 0 1 JDAF biogenic,in-vitro COC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 85877414 LCQPFOZNYVLABG-HMUHJSPBSA-N 453.444 1.461 0 1 JDAF in-man CN(C)S(=O)(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1 95572276 WLDWEIRFAGLTMB-UHFFFAOYSA-N 499.590 1.363 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(C4(O)CCCC4)nn3)O[C@@H]2CO)cc1 95905537 YUIIUCCSZKZJRT-YSIASYRMSA-N 464.588 1.625 0 1 JDAF CNc1nc(C)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(OC)nc2)n1 113155283 SCNMOJYEULSEMU-UHFFFAOYSA-N 499.601 1.508 0 1 JDAF Cc1cccc(Sc2nc3ncnc(O[C@H]4C[C@H](O)[C@H](COS(N)(=O)=O)C4)c3[nH]2)c1 114583119 CNRCOLSFDSDIBM-SCRDCRAPSA-N 451.530 1.551 0 1 JDAF CC1=CCC[C@@H]2[C@]1(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@H](C)[C@@]2(C)CC/C(=C/CO)CO 238781654 NRZBODCTCGUFOH-BVUWXBLFSA-N 484.630 1.273 0 1 JDAF OC[C@H]1O[C@H](O[C@@H]2CCCCc3ccc(O)c(c3)-c3cc(ccc3O)CC2)[C@@H](O)[C@H](O)[C@H]1O 2356539748 ZCAHKVWBLIVTDY-UBANXMIISA-N 460.523 1.609 0 1 JDAF COc1ccccc1N1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@H]3Cn2cc(C(C)=O)nn2)CC1 2356854249 RNCXXZSTFQZTAF-SLFFLAALSA-N 452.559 1.549 0 1 JDAF N=C(N)N1CCC(Oc2ccc([C@H](Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1 1546572 ZOEBIFJKMNIWBG-NRFANRHFSA-N 466.542 1.880 0 1 JDAF O=CN(O)[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C(CO)CO 13471945 WGXKBOQJZAHOOA-SFHVURJKSA-N 479.429 1.968 0 1 JDAF Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 26834774 FVKKWABAYMXQSO-FQEVSTJZSA-N 482.493 1.278 0 1 JDAF CC(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCCN)c4)s3)c2)CC1 34839427 LYIJASRYGMSEKR-UHFFFAOYSA-N 466.571 1.701 0 1 JDAF CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nccc(-c3ccccc3)n2)CC1 45365768 XYNRGTGKHBEFCQ-SFHVURJKSA-N 469.498 1.408 0 1 JDAF COC1=C(Br)[C@@H](O)[C@@]2(CN=C(C(=O)NCCCN)C2)C(C)=C1Br 82047542 UDEONFUQOKPCBI-HIFRSBDPSA-N 451.159 1.579 0 1 JDAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CN(CC2CCOCC2)C1 95865585 BCEWOOBMZZKKIA-OAQYLSRUSA-N 456.587 1.594 0 1 JDAF COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95899888 RCBDNEMZFIPFEJ-WACMXJRTSA-N 494.541 1.774 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccccn3)O[C@H](CO)[C@@H]1O2 95901379 QRQKCCXOCVFUAZ-NOOBJOLFSA-N 454.527 1.283 0 1 JDAF CC(F)(F)C(=O)NC[C@H]1CN(c2cc(F)c([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1 101040960 MZEZLIREXSLHND-KZWBYHQPSA-N 450.410 1.819 0 1 JDAF N=C(N)c1ccc2c(c1)N/C(=C1\C=C([C@H](CC(=O)O)C(=O)O)C=C(c3cccc(C(N)=O)c3)C1=O)N2 137755720 WFPGMUDIBWJJND-FWGBXFHKSA-N 487.472 1.887 0 1 JDAF in-vitro CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c2ncnc(O)c12 473109207 QXJLKMQKBUIDKS-UHFFFAOYSA-N 451.515 1.150 0 1 JDAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@H](CCSC)C(=O)O)C(=O)[C@@]31C 504285742 PRPHFRSRTPEINI-XPEUBABHSA-N 488.566 1.923 0 1 JDAF biogenic C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 504681572 DITRIBBCCIYTHU-BEVDRBHNSA-N 478.505 1.466 0 1 JDAF biogenic Cc1c(C(=O)N(C)C[C@@H]2NC(=O)[C@H]3SCC[C@@H]3N2)cnn1-c1ccc(C(F)(F)F)cn1 618013404 XNVIJRDYFLCXGR-DZKIICNBSA-N 454.478 1.586 0 1 JDAF O=c1n(S(=O)(=O)c2cc(F)cc(F)c2F)ccn1S(=O)(=O)c1cc(F)cc(F)c1F 1857565407 UVYGOWNBICHAIH-UHFFFAOYSA-N 472.344 1.958 0 1 JDAF COC(=O)[C@@H]1C2=CC(=O)O[C@]2(OC)C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)CC[C@@H](OC(C)=O)[C@@]21C 2356403334 GHZVKJZTFRKABI-KYCFDHEWSA-N 466.527 1.491 0 1 JDAF CC(=O)O[C@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)C(=O)[C@H]2C(CO)=CC[C@@H](OC(C)=O)[C@]12C 2356429561 ZYCXQGSACBEPAS-NEYHFYNOSA-N 464.511 1.397 0 1 JDAF CS(=O)(=O)c1ccc(OC[C@@H]2C[C@H](NC(=O)c3nc4ccccc4s3)[C@H](O)[C@H]2O)cc1 2356728587 ODIJZSIAAHEHQW-DMBMUNPASA-N 462.549 1.619 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCc2cnnn2CCCC1=O 61945892 OOPGLCWBUZVAMU-WWMYMODYSA-N 497.593 1.262 0 3 JDAF COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)CC2 9203853 KFZYKRHMWCLCOS-UHFFFAOYSA-N 482.580 1.472 0 1 JDAF COc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCCN(C(C)=O)CC3)C2)cc1 12481123 QYTOVAMAUFIIJH-PMACEKPBSA-N 481.615 1.741 0 1 JDAF biogenic CSc1cccc(NC(=O)N[C@@H]2C[C@H](C(=O)N(C)CC(N)=O)N(C(=O)CC(C)(C)C)C2)c1 25170660 AAWHYCPPKXFRSC-NVXWUHKLSA-N 463.604 1.879 0 1 JDAF biogenic C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(C)[C@H](C)[C@@H](O)c1ccccc1 29039850 BVVNIEMHJMWNCD-WWEWDKITSA-N 453.547 1.802 0 1 JDAF CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCC(=O)OC)(CC3)CC4)nc2n(CCC)c1=O 36124106 GTUOMXJRILRSTH-UHFFFAOYSA-N 473.574 1.978 0 1 JDAF COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)c(-c3ccc(OC)c(OC)c3)oc2c1 59767862 HCHYKZURXGCQDJ-ISELMDGJSA-N 490.461 1.398 0 1 JDAF biogenic O=C(CNC(=O)c1coc(-c2ccc3ccccc3c2)n1)OCCOCCN1CCNCC1 82084911 OYFWAABBSXUJHS-UHFFFAOYSA-N 452.511 1.690 0 1 JDAF COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1 95557120 KCQSATGYEXNLEM-ZWKOTPCHSA-N 482.516 1.333 0 1 JDAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)c1ccc(F)cc1 95676652 DCOUIHVSHDCYLI-BHIYHBOVSA-N 454.495 1.972 0 1 JDAF COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2CO)c1 95677175 UBQLRBWDFCIPMC-AKIFATBCSA-N 472.563 1.332 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(C(=O)O)c2)OCc2cn(nn2)CCCC1=O 95810133 KJBVXRQFCXJDBK-FGSXEWAUSA-N 473.574 1.633 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)S(C)(=O)=O 95837898 OWMFQGVSVZXVSZ-TWOQFEAHSA-N 490.582 1.445 0 1 JDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CC1 95884819 VAGGNPVFHHPHOG-KVPLUYHFSA-N 456.536 1.040 0 1 JDAF COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95892078 NQLPQTORFLZUAD-SYYKKAFVSA-N 489.569 1.585 0 1 JDAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1)c1cnccn1 95906578 WWMPYXXHSSZZRZ-QGPMSJSTSA-N 454.936 1.137 0 1 JDAF Cc1ccc2c(c1)/C(=c1/s/c(=C\c3ccc(C=O)c(C=O)c3)c(=O)n1CCN(C)C)C(=O)N2 101738373 POURHOPQKQGJQE-CTHRIGADSA-N 461.543 1.385 0 1 JDAF CS(=O)(=O)N1CCC(NC(=O)c2cnn3ccc(N4CCC[C@H]4c4cncc(F)c4)nc23)CC1 169704169 LASRMRBYBVIFQT-IBGZPJMESA-N 487.561 1.759 0 1 JDAF CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@H]1COCCN21 218165189 JEWXHIMACGOZFL-CYBMUJFWSA-N 458.544 1.735 0 1 JDAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587224803 KGJZLMUDSDFOQF-QGZVFWFLSA-N 451.527 1.397 0 1 JDAF CCOC(=O)CCc1cc2ccoc2c(OC2CCCC2)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356352814 BZMPORRLDNMIME-VNXYZTLMSA-N 480.510 1.429 0 1 JDAF CN1[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(O)cc1 2356825866 HUPJIKCCHWNGCQ-HYZYYIOASA-N 491.636 1.894 0 1 JDAF COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccccc2)cc1OC 95600113 RKIFZMXYIABMFN-QHCPKHFHSA-N 475.567 1.383 0 3 JDAF COc1cc(OC)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(C(=O)O)c1 4018996 ZNIGDUKGHODETL-UHFFFAOYSA-N 450.469 1.675 0 1 JDAF N=C(N)Nc1ccccc1-c1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)s1 13487462 LOZUMZUMWUTBLC-INIZCTEOSA-N 487.563 1.882 0 1 JDAF CN[C@H](C(=O)N[C@@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)[C@H](C)O)C(C)(C)c1ccccc1 28347788 QOQBALXJNREIME-SMRISZGQSA-N 461.603 1.932 0 1 JDAF OC[C@H]1O[C@@H](n2cnc3c(CSc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O 29059490 UJNSOXASMKHYEV-DNNBLBMLSA-N 453.318 1.493 0 1 JDAF Cc1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC(=O)Nc2ccccc2N)cc1 43019889 QGJAXQRDBPWXDD-IBGZPJMESA-N 453.547 1.084 0 1 JDAF NC1(C(=O)N[C@H](CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 95584334 IWLDWBJBHVPZRX-MRXNPFEDSA-N 477.978 1.055 0 1 JDAF Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C2=O 95853998 QUPXTDYPSBUJKS-PJIJBLCYSA-N 480.587 1.874 0 1 JDAF COc1cccc([C@H]2[C@@H](C(=O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCOCC2)c1 109735576 SJBWBPXHUWTLEF-VXKWHMMOSA-N 466.490 1.708 0 1 JDAF COc1ncc(Nc2nc3ccc(N4CCNCC4)cn3c2-c2nc(C)nc(N)n2)cc1F 114523789 QRUFDISOBAPRHT-UHFFFAOYSA-N 450.482 1.773 0 1 JDAF Cc1nn(C[C@@H](O)CO)c(=O)c2c(Nc3ccc(I)cc3F)cncc12 169337244 ZMQBHUBJRQGSDG-LLVKDONJSA-N 470.242 1.940 0 1 JDAF CS(=O)(=O)NCCNC(=O)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12 169704151 VWMOKEZPLSLTCC-KRWDZBQOSA-N 464.498 1.628 0 1 JDAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)N(C)CCO3)cc1 206118344 UCNGLSNBNWLXAB-WDVFSZROSA-N 479.957 1.673 0 1 JDAF NS(=O)(=O)Oc1ccc(C(O)(c2ccccc2)c2ccc(OS(N)(=O)=O)cc2)cc1 473135072 FJVFUJIVPBMGIF-UHFFFAOYSA-N 450.494 1.135 0 1 JDAF CC(=CCO)CC[C@H]1[C@](C)(O)CC[C@H]2[C@](C)(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC[C@@]12C 2356429601 BIHHXXAEJCLILI-XWXJVEHJSA-N 486.646 1.495 0 1 JDAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ncccn2)CC1)c1ccccc1 2356485521 JJRPHZZJTZZURO-NJDAHSKKSA-N 456.616 1.288 0 1 JDAF COc1cccc2c1C(=O)c1c(O)cc3cc(C)cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)c3c1[C@H]2O 2356512410 RZMPVILSPGQMIZ-PQZLULTNSA-N 482.485 1.695 0 1 JDAF CC1=C[C@H](C2=C(C)CC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@H](C=C(C)C(=O)O)OC1 2356531605 FZWWJIXYNHHIJI-AQRFNVSKSA-N 482.570 1.300 0 1 JDAF 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 2356745788 WZLGEVBVEBGHTO-QJMRKGMQSA-N 497.552 1.453 0 1 JDAF CC1(C)C=Cc2c(ccc3c2N[C@]24N5C(=O)[C@]6(O)CCCN6C(=O)[C@@H]5C[C@@]32O[C@@H](CO)C4(C)C)O1 2356844537 NWGFWOCPCGSAFK-ZIEAZOPNSA-N 481.549 1.531 0 1 JDAF O=C1CCc2cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@H]3CCCO3)ccc2N1 6577839 FXYPFPLLQKDSMF-NQIIRXRSSA-N 457.552 1.756 0 3 JDAF aggregator Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](C)C(=O)N2 756112 FRIGCKWRIFWVFO-JQVVWYNYSA-N 454.571 1.951 0 1 JDAF Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(=O)nc1NCCC(=O)Nc1ncc[nH]1 13486986 GEDRCZWJECGUOX-INIZCTEOSA-N 483.485 1.095 0 1 JDAF O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2cccnc2)cc1 13860419 HXNKEUNXCLKSAO-UHFFFAOYSA-N 450.520 1.777 0 1 JDAF CC(C)[C@H](NC(=O)[C@H](O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1 14947283 UOXUEVOSPBMSDB-FFZOFVMBSA-N 452.573 1.606 0 1 JDAF Cc1c(C(=O)NCCCN2CCN(C)CC2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12 22810586 BTRVCQYILCUYGX-QGZVFWFLSA-N 488.658 1.535 0 1 JDAF CN(C)c1cccc(Oc2nnnn2[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccccc4C(=O)O)CO[C@@H]32)c1 36366845 JRUKRKWSDWRCMV-MTQWCTHYSA-N 480.481 1.367 0 1 JDAF biogenic O=S(=O)(Cc1ccccc1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 95678046 ZTKNNPSVJPUDLJ-HLAWJBBLSA-N 486.587 1.522 0 1 JDAF COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]1C 95680486 DMNRTZMZKONKSG-HOIFWPIMSA-N 499.568 1.708 0 1 JDAF 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CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)NC)P(=O)(O)O 13733561 CNLOSJCTZRXSIW-XYJFISCASA-N 453.480 1.254 0 1 JDAF Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)cc2)c1 36272386 LGOMUVCCAYMSQF-SKSFXJLCSA-N 490.520 1.671 0 1 JDAF CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3ccc(=O)[nH]c3)nc21 43069277 WUWMDPONWUCUIR-UHFFFAOYSA-N 454.531 1.318 0 1 JDAF Nc1nc2[nH]c(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 45389374 NDMAMOPJTVHRPP-AWEZNQCLSA-N 475.527 1.898 0 1 JDAF O=P(O)(O)C(CCCCOc1nonc1S(=O)(=O)c1ccccc1)P(=O)(O)O 49069681 MMZZEFWKJCYZRC-UHFFFAOYSA-N 456.306 1.133 0 1 JDAF COc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)OCO4)cc1 59769438 PUBATSIVPMFSBJ-FPIZSEJESA-N 474.418 1.024 0 1 JDAF O=C(NCCc1ccncc1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]2N1C(=O)C1CC1 95879233 ZUICFLBCJPIFJV-HFOXQMJASA-N 499.571 1.564 0 1 JDAF CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)CC1 95886612 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482.614 1.917 0 1 JDAF CC[C@H](C)CCC=CC(=O)N[C@@H]1CCCNC(=O)[C@H](C[C@@H](C)CC)NC(=O)C(=O)[C@@H](C)NC1=O 2356716667 UIIWGVFSKAALGX-OMZCGLGVSA-N 478.634 1.759 0 1 JDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(C[n+]4ccc(N5CCSCC5)cc4)cc3)C[C@H]12 3788728 BRBNANNDMOPFQT-NPFVIJTESA-O 466.583 1.983 0 1 JDAF Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c4c3CCCC4)cnc2n1 13732289 NUNLGRUYHXNVGH-SFHVURJKSA-N 493.524 1.728 0 1 JDAF COc1cc2[nH]c(=O)n(CCCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC 20117046 LFHSXURVOWJFTG-UHFFFAOYSA-N 466.538 1.832 0 1 JDAF COC(=O)CCCNC(=O)[C@H]1[C@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)C=C(C)C 25174265 BFAPOOYDSCFYBW-WIYYLYMNSA-N 460.531 1.822 0 1 JDAF biogenic CCCCCC[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 28875950 WOWYTGIFFYBMBC-SXLOBPIMSA-N 473.574 1.328 0 1 JDAF COC(=O)CCCNC(=O)[C@H]1[C@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)CSC 33680059 RJPQIBILVUJYKI-CRAIPNDOSA-N 472.514 1.488 0 1 JDAF biogenic Nc1cc(=O)[nH]c(-c2cc(I)c(O)c(I)c2)n1 40455534 VKPWJVJHNFHKSQ-UHFFFAOYSA-N 454.993 1.934 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccccc1F 95818434 JYOVEVCXPRGJRX-MBOZVWFJSA-N 497.593 1.262 0 1 JDAF CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)CC1 95885769 XLDACJYGHOIEJH-BURNTYAHSA-N 480.993 1.645 0 1 JDAF C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccncc4)cc3)CC2)NC(=O)NC1=O 96273619 JZZAWBZYLOHRQP-JOCHJYFZSA-N 474.539 1.432 0 1 JDAF CC(=O)O[C@H]1[C@H]2[C@@](C)(O)CC[C@H](O)[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@]21O 103559750 UOAWVEYDWZRBSY-STLKKOCNSA-N 468.543 1.411 0 1 JDAF biogenic,in-vitro CN(c1ncnc2[nH]c(-c3cccc4ccccc34)nc12)[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)C1 114584143 UVZLFPGKCNIAIR-DAYGRLMNSA-N 468.539 1.969 0 1 JDAF O=c1ccn(COCCCS(=O)(=O)N[C@@H](c2ccc(F)c(OCC3CC3)c2)C2CC2)c(=O)[nH]1 116100920 GHVBJLDECGAPDX-OAQYLSRUSA-N 481.546 1.899 0 1 JDAF CCC(=O)N[C@@H](c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccc(F)nc3)cc2s1 206749524 WGJYNLLWZLYSJS-KRWDZBQOSA-N 491.530 1.789 0 1 JDAF O=C1C[C@@](O)(C(F)(F)F)C2=C(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)NNC2=N1 210622619 JINRAVWEUVLZOV-HNNXBMFYSA-N 450.343 1.696 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2ccc(Cl)cc2[nH]1 587223886 LDBDFFNJEQYGBR-JCGVRSQUSA-N 478.981 1.709 0 1 JDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCNC(=O)c4cnccn4)CC3)cc21 653708519 VTHOONYTKIJXET-UHFFFAOYSA-N 496.499 1.117 0 1 JDAF C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2oc(=O)c3ccc([C@@H]4C[C@H](N(C)C)[C@H](O)[C@@H](C)O4)c(O)c3c(=O)c21 2356334330 DOGTUFDIMWQYID-JSULEFGCSA-N 473.478 1.448 0 1 JDAF CC(=O)O[C@H]1C[C@H](O)C[C@]2(O)CC[C@@H]3[C@@H]4[C@H](C[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@@]35O)O[C@H](O)[C@@]142 2356549708 IJJFGJIZGZSCBF-DSWCRTFMSA-N 490.549 1.206 0 1 JDAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H]3CCC[C@@H]4[C@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 2356558723 JUQJSBVASWGXEN-WFVWIRPBSA-N 458.603 1.781 0 1 JDAF CN(C)c1cccc(Oc2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)Cc2cccs2)c1 2356811057 BDRQDKPGEGWTDX-LFGUQSLTSA-N 456.528 1.659 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NS(=O)(=O)c3cccs3)CN12)NCc1ccccc1 2356823851 GPHYGIJYUNPJNQ-RCCFBDPRSA-N 462.597 1.064 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NS(=O)(=O)c3cccs3)CN12)NCc1ccc(F)cc1 2356863313 VEQMNDZFYSYMJS-RCCFBDPRSA-N 480.587 1.203 0 1 JDAF N=C(N)c1cccc(Oc2ccc(NC(=O)NCC(N)=O)c(Oc3cccc(C(=N)N)c3)n2)c1 13797412 UIKDJAHXHVUPPY-UHFFFAOYSA-N 462.470 1.841 0 1 JDAF Nc1nc(OCc2ccc(I)cc2)c2ncn([C@@H]3C[C@H](O)[C@@H](O)O3)c2n1 26736713 GPEXEODESVIUJO-PGUXBMHVSA-N 469.239 1.190 0 1 JDAF CSCO[C@@]1(C)CO[C@](C)(CC(=O)OC[C@@H]2C[C@H](O)[C@H](n3cnc4c(N)ncnc43)O2)C1 40812863 UKPITHQIIZBSPS-BUGZKBBPSA-N 467.548 1.265 0 1 JDAF CCNC(=O)[C@H]1O[C@H](n2cnc3c(NC(=O)c4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O 49018005 CHYFGFQESCBVCA-LJPSSGMGSA-N 481.296 1.141 0 1 JDAF COc1cccc2c1C(=O)c1ccc3cc(C)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c3c1[C@H]2O 95576672 WFMULYCBFJRRNC-FNWOOUFYSA-N 496.468 1.054 0 1 JDAF 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1.042 0 1 JDAF CCN1CCN(c2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(C)(=O)=O)C3)n2)CC1 168863530 YHQSZLMVXUELEF-INIZCTEOSA-N 485.618 1.393 0 1 JDAF CSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 504253263 JBOJTAPDQOZEQD-CCKFTAQKSA-N 498.561 1.323 0 1 JDAF biogenic COc1ccc(S(=O)(=O)Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 586920167 FPZLGXTVSTYKKT-UHFFFAOYSA-N 451.526 1.566 0 1 JDAF O=C(O)c1nn(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1I 587184903 GMDCCXFNVSIGLT-UHFFFAOYSA-N 467.267 1.943 0 1 JDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587230928 OUJLFVLBEVNYBJ-DLBZAZTESA-N 450.561 1.620 0 1 JDAF Cc1cccn2c(=O)c([C@@H]3NCCc4ccc(C(=O)N(C)C)cc43)c(N3CCN(CCO)CC3)nc12 962922655 FTRZMGCGKBUVNX-HSZRJFAPSA-N 490.608 1.054 0 1 JDAF O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2OC(F)(F)F)[C@H]1O)c1ccccc1 1857559443 KRBOUMJGJHVBMG-HLIPFELVSA-N 454.401 1.236 0 1 JDAF CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@@H]2C[C@H](O)CN23)cc1 2356307776 QROONLJCWYYIBZ-UNMCSNQZSA-N 466.513 1.343 0 1 JDAF CO[C@]12C[C@@H]3[C@H](CC1=CC(=O)O2)[C@H](O)C[C@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]31C 2356497935 DJMZPMRBNRBQNH-MULJJDIUSA-N 466.527 1.634 0 1 JDAF Cc1ccc(NC(=O)NC[C@@H]2O[C@H](CC(=O)N3CCN(c4ccc(F)cc4)CC3)[C@H](O)[C@@H]2O)cc1 2356835819 KULUHMAIPVXDTB-AWAHEQQVSA-N 486.544 1.484 0 1 JDAF COc1ccc(CCNC(=O)C2=Cc3c(nc4ccccn4c3=O)N(C[C@@H]3CCCO3)[C]2N)cc1 2356862636 BXEUYABZZVGAES-IBGZPJMESA-N 474.541 1.893 0 1 JDAF CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@@H]3CCC[C@@H]4[C@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 2356875521 ZQZHQLJPYZGXEL-LCNBZFHBSA-N 490.645 1.019 0 1 JDAF CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2F)=NO1)C(=O)O 13763458 GNKIPHNEAKLXNY-LRDDRELGSA-N 451.455 1.089 0 1 JDAF COC(=O)[C@@H]1CCCN1C(=O)[C@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)c1cccn1C 25167881 NCCIAAUCSFRGHG-SESVDKBCSA-N 497.552 1.603 0 1 JDAF biogenic CC(C)(C)NC[C@H](COc1ccccc1C1CCCC1)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 90159603 GHZVTNGCFPYEGC-CNXKBTFKSA-N 467.559 1.389 0 1 JDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)NC1CCCC1 95834751 NHKODMKPZBXGEI-QKLQHJQFSA-N 450.584 1.387 0 1 JDAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CCN(Cc2cncnc2)CC1 95867667 RSQDMSKKYVUBIP-QFIPXVFZSA-N 478.597 1.938 0 1 JDAF O=c1ccn(COCCCS(=O)(=O)N[C@H](c2cccc(OCC3CC3)c2)C2CC2)c(=O)[nH]1 116101285 GZROAVHXTHKNOB-NRFANRHFSA-N 463.556 1.760 0 1 JDAF COc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cn1 587046037 SPPLVMWKYPUQPC-FDRFZEDHSA-N 475.619 1.979 0 1 JDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)C(=O)O 587217409 CGMCNOFBKFMNLD-HTQZYQBOSA-N 497.224 1.528 0 1 JDAF CN1CC[C@@H](n2ncc3cc(OCC(=O)NC[C@H](O)CN4CCc5ccccc5C4)ccc32)C1 1772627468 QTGONXLYYHNHAG-PKTZIBPZSA-N 463.582 1.827 0 1 JDAF Cc1cc(N)cc(CO)c1[C@@H](O)CS(=O)(=O)N1CCC2(CC1)NC([C@H]1CC[C@H](C)CC1)=NC2=O 1857541483 HBVBRLNQDACSRQ-KNBMTAEXSA-N 492.642 1.622 0 1 JDAF COc1c(Cc2ccc3c(c2)OCCO3)cc([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)c2c1CCO2 1857656443 CADHWTGZCAYZEA-IDYLKPADSA-N 462.470 1.484 0 1 JDAF COCCCN1[C](N)C(C(=O)NCCc2ccc(OC)cc2)=Cc2c1nc1ccccn1c2=O 2356868009 LQRGVWFWQVGWEU-UHFFFAOYSA-N 462.530 1.750 0 1 JDAF COC(=O)C[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1(C(=O)OC)C(=O)OC 95605732 IHVJUMSEQNGLJI-SFHVURJKSA-N 461.492 1.719 0 3 JDAF CCN(C(=O)c1cccc(C(=O)O)n1)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 13799175 SBIXHTFAGXPOBZ-ZANVPECISA-N 473.554 1.258 0 1 JDAF CN([C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(=O)(=O)N1CCCCC1 14979566 LTUSVDCRXDKMHA-QGZVFWFLSA-N 493.561 1.515 0 1 JDAF COc1cc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc(NC[C@@H](C)O)c2cc1OC 82118191 HMXVEAWUIDKQQR-CQSZACIVSA-N 455.519 1.438 0 1 JDAF CN(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1 82196465 QVSMJDYXRSBIRT-QGZVFWFLSA-N 478.553 1.727 0 1 JDAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)c1ccc(F)cc1 95676656 DCOUIHVSHDCYLI-QXAKKESOSA-N 454.495 1.972 0 1 JDAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C 95679819 MLJAMUQGVSOBQO-BXTJHSDWSA-N 467.588 1.801 0 1 JDAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95859444 GDQFCGZCKCKEQZ-IYOUNJFTSA-N 453.586 1.988 0 1 JDAF CCC(=O)N1[C@H](C(=O)NCCCN(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]21 95881627 GDXCTQXPLLMICC-UIYANEJRSA-N 496.608 1.492 0 1 JDAF CC1(C)c2cc(OC[C@@H](O)[C@H](O)CO)ccc2C(=O)c2c1oc1cc(OC[C@H](O)CO)ccc21 114803228 FOVVISGSDHKWKD-SMHULIPUSA-N 472.490 1.128 0 1 JDAF NS(=O)(=O)CCNC(=O)[C@@H](NC(=O)C(F)F)c1nc2ccc(-c3ccc(F)nc3)cc2s1 143950973 FKZHHUQMSWDYMC-CQSZACIVSA-N 487.485 1.325 0 1 JDAF NC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(F)cc12 210832115 OPEBJIQSRZCBNK-IDMWTJEOSA-N 468.316 1.574 0 1 JDAF O=C([C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCOCC1 219863640 KMZSAQDUQMOMDY-QUCCMNQESA-N 477.539 1.342 0 1 JDAF C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)=C(C)C)[C@@H](O)[C@H](OC(=O)C(C)=C(C)C)[C@H](O)[C@H]1O 238753358 CODOKZBNNDDEFR-GMUZSIPBSA-N 454.516 1.497 0 1 JDAF CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@H]3CC[C@@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 257393660 CDCHBVSDWNDPOE-GLPUJRBCSA-N 498.484 1.040 0 1 JDAF endogenous,in-man CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1 299820894 IYAOYLDRMGPGCP-HIEASQCPSA-N 474.602 1.672 0 1 JDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)N1 587844279 WYIHBWPLRHKXCX-KFUAFMFPSA-N 498.345 1.391 0 1 JDAF CS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(F)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21 1772601033 CRCNINUFPZHOIF-LDBRAYGESA-N 473.998 1.482 0 1 JDAF O=C(NCC(=O)N1C[C@@H](O)[C@H](O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772613697 KFPHWXRYTPDAEE-QZTJIDSGSA-N 476.411 1.735 0 1 JDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)NCc4ccccc4)[C@@H](O)[C@@H]3O2)cc1 2356290397 RKKKDHAJVVYFJX-BRUFLCKMSA-N 469.538 1.487 0 1 JDAF COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCc1cnc[nH]1)=NO2 2356692612 FAFYRYIJAJPCTK-HOCLYGCPSA-N 490.152 1.880 0 1 JDAF CO[C]1C=CC(=C2C=Cc3c(c(C)c(O)c(C)c3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)C=C1 2356853162 VNVAEILLPSACTN-WJEDCCAQSA-N 459.471 1.152 0 1 JDAF CN1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1 20240306 WMUBIAVNUMMJIK-UHFFFAOYSA-N 460.600 1.879 0 3 JDAF NS(=O)(=O)c1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 22412705 PLFMKFFXJSZXFI-UHFFFAOYSA-N 482.562 1.453 0 3 JDAF COc1ccc(OC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 61945454 DYYSINDAYMXOAQ-NPPFBWRTSA-N 489.573 1.942 0 3 JDAF O=C(N[C@@H]1CCCNC1=O)[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)c1cccc(F)c1 25429529 NKRRMHFXAGWFAB-UXHICEINSA-N 452.486 1.187 0 1 JDAF biogenic CCCCN[C@@H]1CC(=O)O[C@@H]1[C@@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 27999091 QCFXKCIMDGJTBN-XXHKZNDUSA-N 462.543 1.439 0 1 JDAF CC[C@@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)P(=O)(O)O 29047957 OOHHTYUAWYIPAM-LYARXQMPSA-N 493.497 1.361 0 1 JDAF COC(=O)[C@@H]1CSCc2c(O)cc(O)cc2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 29326885 YKTIETWISYOQPR-KGLIPLIRSA-N 470.500 1.053 0 1 JDAF CC1(C)O[C@@H]2[C@@H](Cn3cc(COc4cccc5ccccc45)nn3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 40919205 GXOCQUDJKFHOJM-JMJGKCIBSA-N 491.504 1.978 0 1 JDAF CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@@H]1C(=O)OC 72142231 IADBSYLLQNLZJS-UYFSRDTQSA-N 471.466 1.159 0 1 JDAF O=C(O)Cn1nnc(-c2nnc(N3C[C@@H]4CN(c5cc(F)ccc5Cl)C[C@H]4C3)s2)n1 73222689 WSZOBKWISDXEFE-UWVGGRQHSA-N 450.887 1.641 0 1 JDAF O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1 95677184 LVBUYUBXUUEMDY-GUDVDZBRSA-N 488.507 1.574 0 1 JDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1CCCC1 95887909 JZHWTQAESVMWQB-MOXWOTFGSA-N 460.527 1.614 0 1 JDAF COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@H](CO)O1 95901489 YCZDHCVCWSKGTE-AHNRGXKQSA-N 483.565 1.896 0 1 JDAF OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@@H]4OCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O 96169074 CYHRDMKKFSGMNK-AWVGPMCYSA-N 459.478 1.127 0 1 JDAF CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)C[C@H]12 100779102 HQKQACOUFFEUAD-QVUKTPDUSA-N 484.501 1.908 0 1 JDAF endogenous,in-man CCCCn1c(NCCCN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 103222956 VZVJGZQDMIVRFA-UHFFFAOYSA-N 453.591 1.858 0 1 JDAF CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)ccc21 115625692 DSMYLDNBSPIVTA-AWEZNQCLSA-N 455.540 1.038 0 1 JDAF C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)[C@@]1(C)COC(C)=O 138185704 WFARRMXSMIFKFV-KBVRKOEUSA-N 488.577 1.876 0 1 JDAF CCc1ccc2nc([C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(C)=O)NC(C)=O)[nH]c2c1 587222184 HFOZYFBBOFXECF-AUSJPIAWSA-N 472.590 1.618 0 1 JDAF Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@](C)(CO)c1nnn(CCO)n1 1772616797 BALMVKZBEDBHSM-JOCHJYFZSA-N 457.535 1.218 0 1 JDAF COc1ccc(CN2CC[C@@H]3[C@@H]2C(=O)NC[C@@H](CCC(=O)NCc2cccnc2)N3C)cc1 2356836457 LASSUXZRPXFCIW-KIFXHHALSA-N 451.571 1.560 0 1 JDAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4ccccc4OC)[C@H]32)cc1 2356843289 NKKMEJGZTQISPS-JBYOPCTKSA-N 457.552 1.194 0 1 JDAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(C2CCCCC2)CC1 20284920 HHVPOEPOTODUTD-NRFANRHFSA-N 478.615 1.911 0 3 JDAF Cc1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 756046 QVFKKYJLWYWDMH-WMZHIEFXSA-N 464.566 1.838 0 1 JDAF CCOC(=O)C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)c1cccnc1 1891846 PNYMERIKADUPFX-QFIPXVFZSA-N 465.554 1.300 0 1 JDAF CSc1cccc(NC(=O)N[C@@H]2CCN(C(=O)CC(C)(C)C)[C@@H]2C(=O)N(C)CC(N)=O)c1 25171085 GQQMVZYRIGFMMM-APWZRJJASA-N 463.604 1.879 0 1 JDAF biogenic Nc1ncnc2c1ncn2CCOC[P@@](=O)(O)OCCOCCCCCCCC[C@@H](O)CO 72106298 HILSYLMVTJYUGW-QGZVFWFLSA-N 489.510 1.685 0 1 JDAF CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCO)C(=O)c1ccccc1 82197561 XWMXKWKJXMMUFP-DHIUTWEWSA-N 467.566 1.486 0 1 JDAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 95728479 LFVLSDZMHUNWKY-PNCHPQGNSA-N 484.597 1.997 0 1 JDAF CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95735461 NMUQMAVVZJKKCB-WWMYMODYSA-N 491.614 1.964 0 1 JDAF O=C(NCc1ccncn1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1CC1CC1 95879275 QXYNUNPWEHLQRA-CJTFWIGWSA-N 472.549 1.390 0 1 JDAF CCC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 95879890 KWWNNJCICBKEEJ-MFWFOAFQSA-N 477.561 1.778 0 1 JDAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccccc3OC)O[C@H](CO)[C@@H]1O2 95900452 IYABYMCTXJKIHR-NDZNVJBZSA-N 470.522 1.981 0 1 JDAF COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2cccc(F)c2)O[C@H]1CO 95904915 PKPIREOTZQXIQR-BJLQDIEVSA-N 464.515 1.504 0 1 JDAF C/C=C/Cn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1NC(C)=O)c(=O)n2C 114289028 JURAVIOFGULDFB-BDUNBXCCSA-N 493.568 1.242 0 1 JDAF CN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCN(C(=O)c2cn[nH]c2)CC1 140232230 PLXYDDSZGGJCIW-UHFFFAOYSA-N 493.543 1.958 0 1 JDAF CC[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@H](CCC(=O)O)C(=O)O 145985861 UFCMIORKELZNIA-MLGOLLRUSA-N 459.455 1.786 0 1 JDAF CCOc1ccc(C[C@@H](N)C(=O)N[C@@H](C(=O)NCc2ccc(CN)cc2)[C@@H](O)c2ccccc2)cc1 206315586 PHBWBJVPZUGFDM-CYXNTTPDSA-N 490.604 1.949 0 1 JDAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C[C@@H](O)CC(=O)O)[nH]c4c3)cc2)CC1 586891099 QGSBWRLLQZGSLB-LJQANCHMSA-N 451.527 1.941 0 1 JDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2O)N1 587775122 QSKNQAKOWPJBEV-RRBSLATCSA-N 470.295 1.115 0 1 JDAF C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@H]([C@@H](C)CCC)[C@@H](CCO)C(=O)N1 1772622641 ODXMNBRNTDMSJW-CNHUCYEYSA-N 451.564 1.178 0 1 JDAF COc1cc2c(=NC3CCN(C)CC3)[nH]c(N3CCCN(C)CC3)nc2cc1NC(=O)NCCCN 1857550519 CUXOFABLNDVFGR-UHFFFAOYSA-N 499.664 1.179 0 1 JDAF C=CC(=O)Nc1ccc(Cn2nc(-c3cc(N4CCOCC4)n(C)n3)c3c(N)ncnc32)cc1 1857553453 ZWYWIKFELWHONH-UHFFFAOYSA-N 459.514 1.818 0 1 JDAF O=S1(=O)NCN(C2CC2)c2cc(CCc3ccc4c(c3)N(C3CC3)CNS4(=O)=O)ccc21 1857757147 TVWVZMLPANTKEA-UHFFFAOYSA-N 474.608 1.908 0 1 JDAF CC[C@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@@H]2C[C@H](O)[C@@](O)(COC(=O)C=Cc3ccc(O)cc3)[C@H]12 2356566746 RYYMDCNLERUECM-KXXHKYPOSA-N 476.522 1.889 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCc3ccco3)CN21)NCc1cccs1 15708019 MELPSBROUJOYGU-DAYGRLMNSA-N 461.613 1.343 0 1 JDAF biogenic CC(C)(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 28234487 UNDZSJQMMOCFIZ-AWEZNQCLSA-N 467.486 1.152 0 1 JDAF Cn1cncc1CCNC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O 29467378 VDMOSQMSSHIXRC-UHFFFAOYSA-N 496.014 1.480 0 1 JDAF CSCC[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O 40402966 LPZILHVBOKGNON-HKBOAZHASA-N 472.611 1.789 0 1 JDAF OC[C@H]1O[C@@H](n2cnc3c(NCC4c5ccccc5CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 49016843 QKVJNSCEBMJEIJ-HUBRGWSESA-N 473.533 1.780 0 1 JDAF N[C@@]1(CCn2ncc(=O)[nH]c2=O)OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1 72142356 QQMTXGWYTSLIGL-QHCPKHFHSA-N 450.451 1.179 0 1 JDAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OC[C@H]1CCCN1C 82084402 ZEAZVLBOAZDCGR-GDBMZVCRSA-N 466.585 1.966 0 1 JDAF CCCC[C@H](OC(=O)CN1CCN(C)CC1)c1ccccc1C(=O)O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12 95583340 NUZYYPKRHAOPKU-BRUFLCKMSA-N 476.570 1.392 0 1 JDAF O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1 95677181 LVBUYUBXUUEMDY-OTWHNJEPSA-N 488.507 1.574 0 1 JDAF COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2CO)cc1 95905773 RSZRMTQCZPOWEB-CEWLAPEOSA-N 463.556 1.026 0 1 JDAF C/C=C(/C)C(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(C)=O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2[C@]1(C)CO 137571816 MCQHQSRIHKJNHW-KBVRKOEUSA-N 488.577 1.876 0 1 JDAF 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C[C@@H](O)CN(C[C@@H](C)O)c1ccc2[nH]c(=O)c(CCCNC(=O)OCc3ccccc3)nc2n1 4048575 HHXSZYWDPQWIAB-IAGOWNOFSA-N 469.542 1.745 0 1 JDAF COc1cccc2[nH]c(Cc3nc4ccc(C(=O)N[C@H](CP(=O)(O)O)C(=O)O)cc4n3C)nc12 13860254 KZHDFEYBWTZJGE-CQSZACIVSA-N 487.409 1.410 0 1 JDAF CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C 14949627 KCCRNXUTMCTBJD-ATIWLJMLSA-N 492.617 1.358 0 1 JDAF O=C(O)C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1ccc2c(c1)OCO2 26735110 DRZSFOQHHTVBQV-LPHOPBHVSA-N 493.520 1.862 0 1 JDAF O=C(NC[C@@H](NS(=O)(=O)c1ccccc1I)C(=O)O)c1ccccc1 43118549 NZOBJFNNGGYDFC-CYBMUJFWSA-N 474.276 1.453 0 1 JDAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)C(=O)NC(C)C 84758420 JBXGXFIDJHLPHK-TUFLPTIASA-N 490.601 1.224 0 1 JDAF O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccccc1F 95796858 KCAYFXQVFRDOBG-AHRSYUTCSA-N 452.479 1.634 0 1 JDAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@H]1c1cccc(NC(=O)NCCCN2CCNCC2)c1 169717205 ZMBFMOCRAMFOSQ-IFMALSPDSA-N 485.585 1.898 0 1 JDAF CCCCC(=O)O[C@@H]1[C@@H]2CC[C@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 195036050 VBPODEAYFUFNNY-KSLVAHDOSA-N 454.604 1.909 0 1 JDAF C[C@@H]1OC(=O)c2c(O)cc(NCCN3CCOCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C 201701486 HLAMURUBGXULLS-HFFLNOLGSA-N 474.554 1.582 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CN2)c1C 473179383 IIZMZERPGJMMLW-LQBOVUBWSA-N 487.543 1.943 0 1 JDAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4nc(Br)c[nH]c-4n3)cc2)CC1 586956608 PMUZPSYRALRUSJ-UHFFFAOYSA-N 465.333 1.587 0 1 JDAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Br)cnc(Br)c2[nH]1 587218902 MAOIUXMUTSWYMB-NKWVEPMBSA-N 493.112 1.307 0 1 JDAF CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@]3(C(=O)OC)O[C@@]12[C@H]1C(=O)CCC[C@H]13 1772657776 XMPZYFWUZHWNMD-KXHHXGFRSA-N 468.506 1.934 0 1 JDAF Nc1nc(-c2ccc(OC[C@H](O)CN3CCOCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12 1911572565 LHAFAQBFUALVSS-LJQANCHMSA-N 462.510 1.201 0 1 JDAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2C[C@@](O)([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 2356640584 IJSCFLPTVFZXRQ-BJTGTJGCSA-N 479.614 1.217 0 1 JDAF Cc1cccc(CN2CCN([C@@H]3CN(Cc4cn(Cc5ccccc5)nn4)S(=O)(=O)C3)CC2)c1 95599929 ZDKCPTNNOMQHNM-RUZDIDTESA-N 480.638 1.967 0 3 JDAF CC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC1=O 14970071 LROHGDHXLCJFFJ-FDFHNCONSA-N 498.624 1.638 0 1 JDAF CC[C@@H](C[C@@H]1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 26005510 BPVKTBUBZOBDHE-GLQYFDAESA-N 471.518 1.479 0 1 JDAF CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3O 26659314 CYDOOPFWDIWLOT-VCEFLQQNSA-N 450.528 1.604 0 1 JDAF biogenic,in-vitro C[C@@H](C[C@@H]1CNc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 27740702 ISZMJIOSOYNEIB-MKBNYLNASA-N 457.487 1.178 0 1 JDAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)N1[C@@H](Cc1ccccc1)C(=O)NCC(C)C 28525126 AEZZCFDDKMKSKI-VABKMULXSA-N 479.577 1.871 0 1 JDAF Cc1ccc(C)c(S(=O)(=O)Nn2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1 29040387 UNOIJGXXUSWYIB-UHFFFAOYSA-N 481.578 1.849 0 1 JDAF O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccnnc1 45358030 BWAPBAYGNOERHW-UHFFFAOYSA-N 463.502 1.646 0 1 JDAF CC(=O)[C@@](O)(CCCNC(=O)c1cc(Br)c(Br)n1C)CC(=O)O 45358739 HHNVUTCHBCYOOP-CQSZACIVSA-N 454.115 1.855 0 1 JDAF biogenic O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2nsnc2c1)N1CCC2(CC1)OCCO2 66262004 VTFLWEKLXCMLCU-HXUWFJFHSA-N 488.591 1.946 0 1 JDAF COc1ccc(CCNc2nc(N3CC[C@H](NC(=O)C(N)=O)C3)nc3cc(OC)c(OC)cc23)cc1 82119303 RSIQPFYDXLGHRK-INIZCTEOSA-N 494.552 1.490 0 1 JDAF COc1ccc(CNc2c3n(c(=O)n(CCN4CCOCC4)c2=O)C[C@H](Cc2ccccc2)N3)cc1 82204937 JOWDYHBCYJGUHN-QFIPXVFZSA-N 491.592 2.000 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)S(C)(=O)=O 95708837 FWDNGVDJQWJJHN-STXHMFSFSA-N 465.547 1.999 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccccc1 95818554 HYHIJLYQTCYSKX-WFXMLNOXSA-N 458.563 1.967 0 1 JDAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(S(C)(=O)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O 95868021 GIOGCFXXULHOLE-JXXFODFXSA-N 484.619 1.984 0 1 JDAF CN1[C@H](C(=O)NC2Cc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]21 95881547 DWBOFDUJFWPQPT-ZQRMPTRQSA-N 457.534 1.182 0 1 JDAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1cccnc1 95905250 GFEKPROHEOXEGZ-NEWSRXKRSA-N 453.948 1.742 0 1 JDAF COC(=O)[C@H](CS[C@@H]1[C@@H](C)C[C@H]2CC[C@H]3OC(=O)[C@@H]1[C@@]23O)NC(=O)c1ccccc1F 653884661 SPDDOZGCMMCTRV-ZRLQCQFXSA-N 451.516 1.921 0 1 JDAF Cc1ccc2[nH]c(C(=O)N[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C(=O)NCCN(C)C)cc2c1 1911586225 DPYRBTRNWOLMCY-NFBKMPQASA-N 497.621 1.573 0 1 JDAF CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(Cc2ccc(C)o2)C(=O)[C@H]2C[C@@H](O)CN23)cc1 2356290433 SFRJVSCLQLJHJA-TZIWHRDSSA-N 452.511 1.105 0 1 JDAF CC(C)=CCc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1C(=O)OC[C@@H]1CCN2CCC[C@@H]12 2356613698 VCYIZTXDRDLDER-KBNJFMIWSA-N 491.581 1.015 0 1 JDAF COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1 10743275 QCINIJBXZXYDNS-VPAKFMSCSA-N 490.601 1.114 0 1 JDAF CCCOc1ccc2c(c1)[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2 13649509 KBFKVYVKGVMQFS-GJVLWDRHSA-N 455.515 1.716 0 1 JDAF COc1ccc(C(=O)N2CCN(C(=O)Nc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCNC2=O)cc1 25431093 LHDREFPGGKRKHW-RTWAWAEBSA-N 479.537 1.449 0 1 JDAF biogenic O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCc2ccccc2)CC1 26376048 ZWNQLNNVHMLKBK-GGAORHGYSA-N 484.597 1.965 0 1 JDAF O=C([C@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 27416055 HBUJYEUPIIJJOS-RHSMWYFYSA-N 465.409 1.326 0 1 JDAF investigational COC(=O)CCCNC(=O)[C@@H]1[C@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)CSC 33680058 RJPQIBILVUJYKI-QAPCUYQASA-N 472.514 1.488 0 1 JDAF biogenic CN(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1 82196464 QVSMJDYXRSBIRT-KRWDZBQOSA-N 478.553 1.727 0 1 JDAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O 82237202 CXRNSGKRTWAEKA-FQEVSTJZSA-N 450.967 1.988 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN(C)C)[C@@H]2N1C(=O)c1ccccc1 95793582 LCWHWWDFEVBQMC-FAEPLYEWSA-N 478.593 1.753 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)C 95855436 SNQJOHUILOXRMG-YZVOILCLSA-N 465.576 1.003 0 1 JDAF CN(C)C(=O)c1cccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)[C@H]3N2C)c1 95881645 KOJKRQVKKNDDMT-LMCOJAPRSA-N 492.498 1.489 0 1 JDAF COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1 95901250 SAPSBVSHXBQWAV-SDZNXMPUSA-N 484.505 1.815 0 1 JDAF CN(C)C(=O)c1ncc(Oc2cc(O[C@@H]3CCN(C)C3=O)cc(-c3nccc(=O)[nH]3)c2)cn1 96273768 LZJCFARBKQMJEM-QGZVFWFLSA-N 450.455 1.331 0 1 JDAF CC(=O)O[C@@H]1[C@H](O)[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@@H](C)[C@H]1O 100828487 APRVHMRKRPHQLM-YXAPTTLISA-N 474.418 1.354 0 1 JDAF endogenous,in-man CC1(C)C[C@H](Nc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2)c2ccccc21 114582470 FENGULRNONBLAG-CCVIWZPMSA-N 463.560 1.053 0 1 JDAF COc1ncc(Cl)cc1-c1nn(CC(=O)N(C)C)cc1NC(=O)c1cnn2cccnc12 168894883 ZKIGAFPVFDLLDE-UHFFFAOYSA-N 454.878 1.990 0 1 JDAF CC1(C)[C@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(N)=O)c3ccncc32)C1(Cl)Cl 210837087 JIZAPLGGCXILKD-PBOSXPJTSA-N 479.368 1.466 0 1 JDAF CN(C)c1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 221360372 MUZXEMMEPQGREN-AWEZNQCLSA-N 472.571 1.759 0 1 JDAF COC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1 1772599539 KNGLUKWWULDFEY-FPTDNZKUSA-N 454.535 1.334 0 1 JDAF COC(=O)[C@@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(OC)cc2)nn1 96019835 CXUXORUGGKJTFV-NRFANRHFSA-N 477.587 1.267 0 3 JDAF N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCO)c2=O)cc1 13527037 HPWQKHZZVGFCKW-UHFFFAOYSA-N 468.945 1.958 0 1 JDAF O=C(N[C@@H](CNC(=O)[C@H]1CCCn2c(/C=C/C3CCNCC3)nnc21)C(=O)O)OCc1ccccc1 13915422 UBJJRHHGGWEKRK-LTPVEEIWSA-N 496.568 1.664 0 1 JDAF COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2COC(=O)CCC(=O)CO)ccc1O 14435266 XQFNJUMWNCQCOY-GIIVHJRKSA-N 474.506 1.913 0 1 JDAF COC(=O)[C@H](C)N[P@@](=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1 27714543 BETCLGGVEPGHNZ-PYFHWHSVSA-N 466.391 1.031 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4cccnc4)nn3)O[C@H]2CO)cc1 95677908 AGCDJJGGWAFKHW-CBQOVEMMSA-N 457.556 1.926 0 1 JDAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)S(C)(=O)=O 95701463 SLQIFDZXSWNEBF-TWOQFEAHSA-N 472.629 1.914 0 1 JDAF CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@H]3[C@@H](CO)O2)CC1 95899660 QKKJQRMYAUQGIB-USHXRURQSA-N 473.570 1.210 0 1 JDAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@H]1O2 95900521 NDUFHUOGHUIKBH-PMSBSAKUSA-N 461.559 1.258 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@@H]1O2 95901271 DUSCJMFGRWSYEJ-XZFMWLAQSA-N 474.602 1.173 0 1 JDAF CN(C)CC(=O)N1CC[C@@H](Nc2nc(-c3ccc(N4CCOCC4)cc3)cc3ncn(C)c(=O)c23)C1 115626791 HDLAGOSYAIFKSE-LJQANCHMSA-N 491.596 1.407 0 1 JDAF COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(OC)cc1 169372019 ZXSVYVWRZXSVLR-SNGZIEGTSA-N 495.425 1.662 0 1 JDAF O=c1c(O)c(-c2cc(O)c(OCCOCCOCCO)c(O)c2)oc2cc(O)cc(O)c12 653716302 SWHGEJWSEHWPSM-UHFFFAOYSA-N 450.396 1.392 0 1 JDAF NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCCNC(=O)[C@H](N)Cc1c[nH]c2ccccc12 1857551771 COIXTJIKPPOAJA-NFBKMPQASA-N 474.565 1.628 0 1 JDAF CC(=O)OCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1 1857599707 OPUSYVWGYWIQQV-AZUAARDMSA-N 479.942 1.761 0 1 JDAF Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ncccn3)CC2)cc1 2356286347 MOVWBYOUWRUQNU-VSKRKVRLSA-N 470.643 1.596 0 1 JDAF CC[C@H](C)CCC=CC(=O)N[C@@H]1CCCNC(=O)[C@@H](CC(C)C)NC(=O)C(=O)[C@@H](C)NC1=O 2356623602 YNIGBMUXBCZRNQ-WJFTUGDTSA-N 464.607 1.368 0 1 JDAF CN(Cc1ccccc1)Cc1cn(C[C@@H]2C[C@H]3CCN2C[C@@H]3C(=O)N2CCC(C(N)=O)CC2)nn1 2356820725 FNUCXTYQBCAXTN-NHTMILBNSA-N 479.629 1.344 0 1 JDAF CN1[C@H](CCC(=O)NCc2ccco2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1nc2ccccc2n1C 2356845267 ODAXRPYVAFRUMT-JKHABCDFSA-N 464.570 1.636 0 1 JDAF O=N/N=c1\o[nH][n+](CCc2ccccc2)c1Cc1/c(=N/N=O)o[nH][n+]1CCc1ccccc1 5541589 MFUZAVARFCWAHT-UHFFFAOYSA-P 450.459 1.344 0 1 JDAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2c1 13818810 DTBUIBMOCNSWKE-UHFFFAOYSA-N 480.550 1.874 0 1 JDAF C[C@@H](C(=O)O)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C 27884049 YVBAGAQQCHDSJU-PTGCCPEKSA-N 493.626 1.248 0 1 JDAF O=C(NC1CCCCC1)N1CCN2C(=O)[C@@H]3C[C@@H](OCc4ccc(F)cc4)CN3C(=O)[C@H]2C1 36361795 LDJYQQDFAPWOSV-QHAWAJNXSA-N 458.534 1.881 0 1 JDAF biogenic CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CCc2ccccc21 40801484 FDMHPPSWMQPTLX-XJUOHMSHSA-N 452.555 1.323 0 1 JDAF COc1ccc(-c2coc3c(C)c(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc(OC)c3c2=O)cc1 59728918 FBUPXHQDNXCVLC-VRIVLQTGSA-N 458.463 1.992 0 1 JDAF biogenic C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)S(C)(=O)=O 95701459 SLQIFDZXSWNEBF-FTRWYGJKSA-N 472.629 1.914 0 1 JDAF CCCNC(=O)N1CC2(CN(S(C)(=O)=O)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95796718 HFAAOHKNTOJTBC-QGZVFWFLSA-N 450.561 1.169 0 1 JDAF CS(=O)(=O)N1[C@H](C(=O)NC2CCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95880446 JBPGAVMYKBYAPE-MMKMLUHNSA-N 457.552 1.107 0 1 JDAF COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 95892393 IKCXPROSXQUBBA-LKUPVBHCSA-N 486.525 1.769 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3cccnc3)O[C@H](CO)[C@H]1O2 95900419 DYFXALJZQJAGQY-ISYUWZRGSA-N 454.527 1.283 0 1 JDAF COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c([S@](=O)C(C)C)nc3ccccn23)n1 103277746 RPSWBWIQYOGNGQ-PMERELPUSA-N 468.517 1.168 0 1 JDAF N#Cc1ccc(OCCN2C[C@@H]3CN(CCNS(=O)(=O)Cc4ccccc4)C[C@H](C2)O3)c(F)c1 142355143 QPXUUZXZTDCPDM-SZPZYZBQSA-N 488.585 1.581 0 1 JDAF C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 299880077 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CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CN(C)C)[C@H](C)CO2 95688774 DYVIHJNOYXUPHK-LZJOCLMNSA-N 498.646 1.342 0 1 JDAF COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]3N2C(=O)c2cnccn2)cc1 95881852 BKGRDMUHEKXYSB-XSEFMFLKSA-N 489.532 1.206 0 1 JDAF CN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN1CCOCC1 95884540 LTCABXOBQOXXRS-MDDGOGIGSA-N 492.620 1.451 0 1 JDAF CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95888080 LLYWWVMJCMZWQI-CUWPLCDZSA-N 459.543 1.911 0 1 JDAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1cccnc1 95905248 GFEKPROHEOXEGZ-QRQLOZEOSA-N 453.948 1.742 0 1 JDAF COc1cc(/C=C/C(=O)OC[C@@H]2CCCN3CCCC[C@H]23)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 95913566 QVWPBWPQLTYKFZ-XAOGGWEDSA-N 491.581 1.722 0 1 JDAF biogenic,in-vitro COc1ccc2cc(OCc3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)nn3)ccc2c1 103283852 UXKQMPCDRIJUOM-BHDDXSALSA-N 479.493 1.698 0 1 JDAF 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Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)C=CC(=O)O)c(O)c3c(c1O2)[C@H](O)OC3=O 2356741529 WTTKLUBBGWMOHA-JOCHJYFZSA-N 486.341 1.389 0 1 JDAF CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1ccccc1 13797485 JYRALUMTCIVLJG-FUDKSRODSA-N 499.633 1.970 0 1 JDAF Nc1ccc(S(=O)(=O)N2CCCN(Cc3nc4cccc5c(=O)[nH][nH]c(n3)c45)CC2)cc1 59279986 LSVWDGZJCTZWBJ-UHFFFAOYSA-N 453.528 1.278 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95833497 OWMFQGVSVZXVSZ-GQIGUUNPSA-N 490.582 1.445 0 1 JDAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1Cc1ccc2c(c1)OCO2 95881691 ARVCVDNKKYJMNG-PBIIQAGSSA-N 489.532 1.334 0 1 JDAF COc1cc2c(cc1OC)[C@@H]1COc3cc(O[C@@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@H]1O2 95910754 CUUYIHVPXTUHEO-NKOFZWFESA-N 460.479 1.156 0 1 JDAF biogenic,in-vitro OC[C@H]1O[C@H](n2cnc3c(N[C@@H]4CCCC[C@@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 96169062 JNBXZKKJHPLGEA-YSIAPYNZSA-N 455.515 1.378 0 1 JDAF Cn1c(CC(=O)Nc2ccc(F)c(I)c2)nc(N2CCOCC2)cc1=O 115067882 QUVMANTUEJVZFV-UHFFFAOYSA-N 472.258 1.542 0 1 JDAF C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5cnccn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142580355 MLUMGPJGZNWNJU-KSRUKNBBSA-N 483.872 1.224 0 1 JDAF COc1c(Br)cc(/C=C/C(=O)NCCNCCNCCN)cc1Br 169346609 DCBLYYHWFFSUCE-NSCUHMNNSA-N 464.202 1.488 0 1 JDAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccc(F)cc4)CC3)nc2c(C#N)c1OC 210879088 XPXGXQNYIIZMNW-GOSISDBHSA-N 479.516 1.979 0 1 JDAF CC(=O)OCC1=C2[C@@H](OC(=O)C=C(C)C)/C=C(/C)[C@]3(OC(C)=O)C[C@H](O)[C@](C)(C[C@@H]2OC1=O)O3 238778756 SADRMIGZEWHAJY-HGYRRHGTSA-N 478.494 1.799 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cc(Cl)c(F)cc2[nH]1 587223306 KJOHBARAHFZAMZ-QFSBIZTOSA-N 496.971 1.848 0 1 JDAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(SC)cc3)[C@H]12 2356311169 RNBJEHCWQCRGTP-ZVXZJYCBSA-N 473.620 1.907 0 1 JDAF CSc1cccc(NC(=O)N[C@H]2C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)CC(C)(C)C)C2)c1 3839062 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618016469 QKNQFQKXVKOPPC-NSHGMRRFSA-N 469.417 1.832 0 1 JDAF Cc1cc(-n2cnnn2)ncc1[C@H](C)C(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1 653711349 BUKUMBXSVUEGRL-SFHVURJKSA-N 475.553 1.835 0 1 JDAF CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O 1772597111 IXMUJKDBIICWAW-XZOQPEGZSA-N 480.609 1.730 0 1 JDAF Cc1cn([C@@H]2C[C@H](OC(=O)[C@@H]3C=Nc4cc(Br)c(O)cc43)[C@@H](CO)O2)c(=O)nc1O 2356611162 MHRFFVSXYDVUOX-NWLYGAKOSA-N 480.271 1.417 0 1 JDAF COCC(=O)N1CC[C@H](OCc2ccc(F)cc2)C[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O 25177982 NWAUCXIDERTREZ-YSIASYRMSA-N 477.558 1.623 0 1 JDAF biogenic N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N(CCN2CCOCC2)CC2CC2)c1 27198755 XSYAYGAFEMZIBD-UHFFFAOYSA-N 453.971 1.708 0 1 JDAF CC[C@@H](Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 27210381 ODUVEXGYNIEOHD-YVEFUNNKSA-N 466.498 1.973 0 1 JDAF COc1ccc2nccc(N3CCC(O)(CCNCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1 45193208 XBJYKQMTABQNGL-UHFFFAOYSA-N 464.526 1.876 0 1 JDAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCN(CCN)CCO)co1 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QIIRQHSENRAHLX-KKPWGHPQSA-N 462.510 1.416 0 1 JDAF OCc1cc([C@H](O)CNCc2ccc(CNC[C@H](O)c3ccc(O)c(CO)c3)cc2)ccc1O 73221064 VYHDZJCJBDRAPW-WMPKNSHKSA-N 468.550 1.729 0 1 JDAF CCOCCNc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 84690705 QUANTRDTZFNSGO-HLNSBACISA-N 460.560 1.420 0 1 JDAF COCC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95711343 MBQCYSIZLQNGKZ-CSODHUTKSA-N 477.583 1.622 0 1 JDAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 95728476 LFVLSDZMHUNWKY-IUKKYPGJSA-N 484.597 1.997 0 1 JDAF Cc1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C(C)C)cc1 95921135 KQTSVJQPAVOUSL-ZDXOVATRSA-N 498.588 1.258 0 1 JDAF in-vitro CC[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@@H]21 96170023 XQLTXJZMYVAAEU-ULLYJBBUSA-N 470.614 1.788 0 1 JDAF Cn1cc(C2=C(c3nn(CCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21 103233890 BDYUCALGCSDPCI-UHFFFAOYSA-N 456.506 1.822 0 1 JDAF 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CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cncnc21 169707797 HCJDKDAZSOIXNZ-UHFFFAOYSA-N 480.912 1.987 0 1 JDAF CNc1nc2ccccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21 221371897 GBDNSDGTOPCKMJ-ZDUSSCGKSA-N 456.528 1.489 0 1 JDAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(O)nc(O)nc3[nH]2)cc1 586933346 PSFAFBWGNPKJAX-UHFFFAOYSA-N 468.451 1.508 0 1 JDAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cnc(C(F)(F)F)[nH]c-4n3)CC2)CC1 586955328 GQDFHUIKSSICAQ-UHFFFAOYSA-N 475.497 1.636 0 1 JDAF NS(=O)(=O)N1CCN(c2c(S(=O)(=O)c3cccc(F)c3)cnc3cc(F)ccc23)CC1 1772583438 MWYAAGRCDIKNHP-UHFFFAOYSA-N 468.507 1.671 0 1 JDAF CC[C@H](C)[C@@H]1NC(=O)[C@H](N)Cc2cc(c(OC)cc2OC)C=CNC(=O)[C@H](CC(C)C)NC1=O 2356501772 MMICWXBUOZHZQD-AKYGZRSFSA-N 474.602 1.736 0 1 JDAF COC(=O)c1c(C)cc(Oc2cc(C)cc(O[C@@H]3O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]3O)c2)cc1O 2356644930 YHOMSAQMMFCVKI-NSMXDQILSA-N 464.467 1.421 0 1 JDAF OC[C@H]1O[C@@H](Oc2cc3ccc2Oc2ccc(cc2)CC[C@H](O)CCCC3)[C@@H](O)[C@H](O)[C@H]1O 2356705518 RATOPNNRPLIJIG-KUWCBLARSA-N 460.523 1.678 0 1 JDAF CC(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H]1[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976200 KIOXEMAVFAQQGW-VAMGGRTRSA-N 467.503 1.783 0 1 JDAF O=C(CS(=O)(=O)c1ccccc1)N[C@@H]1CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)[C@H]2C1 33897349 QZJYISIQMVIHJN-MISYRCLQSA-N 461.584 1.405 0 1 JDAF biogenic Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c2ccco2)n1 40379624 VOETUZIOSGHNPS-YUXAGFNASA-N 487.578 1.757 0 1 JDAF CCO[C@H]1[C@@H]2OCO[C@@H]2[C@H](O)[C@@H](O)[C@H]1NC(=O)/C(C)=C/c1cc(F)c(OCCCF)cc1F 64513204 WABYZFZWLBUUBF-YRQGRZAQSA-N 475.460 1.473 0 1 JDAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2 95735608 KGPKEHLIXQTDQP-UHESYJEOSA-N 477.587 1.389 0 1 JDAF COc1cccc(CN(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c1 95818616 RQWMQWHENJCHFR-YDHSSHFGSA-N 459.591 1.943 0 1 JDAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N(C)C)O[C@H](CO)[C@@H]2O3)cc1 95902035 GJVLYDQXVFQAHZ-LQOJQYNMSA-N 476.551 1.969 0 1 JDAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc4c(c3)OCO4)O[C@H](CO)[C@H]1O2 95903067 ZGEAGHWTKPKCOK-DORSAVSOSA-N 484.505 1.701 0 1 JDAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc2c(c1)OCO2 95904991 FIHAPKYKSVXIGL-PNLZDCPESA-N 483.477 1.657 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1 95906094 JLKQQBDNBMSOOB-GMKZXUHWSA-N 487.622 1.921 0 1 JDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CCC[C@H](O)C5)s4)nc23)N1 205021189 DQCAMSMNDPITOF-XTIFCCNPSA-N 493.549 1.809 0 1 JDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CCC[C@@H](O)C5)s4)nc23)N1 205021209 DQCAMSMNDPITOF-MEFZMRIGSA-N 493.549 1.809 0 1 JDAF COc1ccccc1O[C@@H](C)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12 299835514 WWNVOCICQBATNC-KRWDZBQOSA-N 482.537 1.744 0 1 JDAF COCCOc1c(OC)cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCCN4)CC3)nc2c1F 1772636462 SVOAMMKKHKSMAP-HNNXBMFYSA-N 476.553 1.566 0 1 JDAF CC=C(C)C(=O)O[C@H]1[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@H](OC(C)=O)[C@@H](O)[C@H]1OC(=O)C(C)=CC 2356332190 AVGPLLRNPRGVJB-BGSOWLKRSA-N 468.499 1.288 0 1 JDAF CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O 2356412833 DGVAQUZMNFTFKE-JSXRDJHFSA-N 454.571 1.240 0 1 JDAF COC(=S)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 2356464393 IIJDSGYHWDZVCW-HIHXGAFUSA-N 469.512 1.626 0 1 JDAF CC1(C)C=Cc2c(ccc3c2N[C@]2(O[C@H](O)[C@@]45NC(=O)[C@@]6(CCCN6C4=O)C[C@H]5C2(C)C)C3=O)O1 2356603151 ZPXKISNDQRGXBE-RWDXZNSGSA-N 479.533 1.800 0 1 JDAF COc1ccc([C@H]2CC(=O)c3c(c(C)c(OC)c(C)c3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)cc1 2356621415 AQXMPPOEJPDCFL-MDIPFLTBSA-N 490.505 1.206 0 1 JDAF Cc1ccc(C)c(C(=O)N2CC[C@@H]3NC(=O)[C@@H]4C[C@H](NC(=O)Cc5cccs5)CN4C(=O)[C@H]32)c1 2356636365 GELHQLWRPKURIT-CJFIXGCPSA-N 480.590 1.406 0 1 JDAF CCC[C@H](C)CCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](C(C)C)C(=O)N1 2356671817 MNLWDJHIGZCPME-VAWZGJIGSA-N 481.682 1.742 0 1 JDAF C=Cc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1C 2356844524 NWCGWYXWDCOLDG-PROFCWERSA-N 488.489 1.349 0 1 JDAF O=C(N[C@@H](CNC(=O)[C@@H]1CCCn2c(/C=C/C3CCNCC3)nnc21)C(=O)O)OCc1ccccc1 3973097 UBJJRHHGGWEKRK-XIKIPACMSA-N 496.568 1.664 0 1 JDAF CC(C)=CC(=O)O[C@@H]1[C@@H](O)[C@@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)O[C@H](O)[C@@H]1O 28652364 XVEVCPOACUOIOH-RUSJTPRDSA-N 470.474 1.400 0 1 JDAF biogenic,in-vitro O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cc(F)cc(F)c1 95885299 DSRRCACAQBOFPT-MBDNFAEBSA-N 475.492 1.816 0 1 JDAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cccc(F)c1 95904692 NVMDAYTYZTUIMK-YSIASYRMSA-N 454.495 1.972 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNS(=O)(=O)Cc3ccccc3)O[C@@H]2CO)cc1 95906503 AAPXGHZDIBGLGA-KSEOMHKRSA-N 482.624 1.692 0 1 JDAF Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)CCN3CCCCC3)O[C@@H]2CO)c1 95906569 RJSZOELECFTMDZ-ILWGZMRPSA-N 467.632 1.564 0 1 JDAF CC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)(F)[C@@H]1O)C2 96167446 BZLUPDUKIUESRB-VOJFVSQTSA-N 493.477 1.971 0 1 JDAF C[C@@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(O[C@H]2CCOC2)c1 96172642 LZZMVTWQWVLTFW-LPHOPBHVSA-N 452.529 1.287 0 1 JDAF N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)O)c(Cl)c2)cc1 145063100 NUHGXVSVNKUAAI-SFHVURJKSA-N 484.900 1.942 0 1 JDAF COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCN(CCO)CC3)c2n1 169257117 SXFVRQSCLPLRFN-HXUWFJFHSA-N 483.548 1.800 0 1 JDAF COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3C[C@@H]4C=NN(c5ccccc5)[C@@H]4C3)c12 215503886 SXJGOUFLNKZCBV-MAUKXSAKSA-N 470.493 1.976 0 1 JDAF N=c1[nH]c2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc-2c(Cl)[nH]1 587041345 YPNXERIJZKWJKO-MNXVOIDGSA-N 496.041 1.383 0 1 JDAF CC(C)C(=O)OCOP(=O)(COCCOc1cc(N)nc(N)n1)OCOC(=O)C(C)C 1772584900 YHGAUHWRZDCJFY-UHFFFAOYSA-N 464.412 1.534 0 1 JDAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@H]1CCN(C(=O)NC(C)(C)C)C1)CC2 1772610060 KKAHZHXVCPIOBI-RDJZCZTQSA-N 481.605 1.686 0 1 JDAF C[C@@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@@H]12)C[C@]4(O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356454628 RDJJPCDVQOJULI-QGYRICPOSA-N 498.613 1.032 0 1 JDAF O=C(COc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1-c1cccc(CN2CCCC2)c1 2356847314 OVUUFAJYGKEZGF-MFYODDQASA-N 490.564 1.838 0 1 JDAF COCCN(CCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Cc1ccco1 9530035 LOYJTPWEQUHBBL-PMACEKPBSA-N 492.623 1.838 0 3 JDAF O=C1NC[C@H](CCCCN2CCN(Cc3ccccc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O 199202998 ILCTXQFTJWJHNT-QFIPXVFZSA-N 492.576 1.303 0 3 JDAF CC(C)C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O 13493358 ZOUZGEDULMUYIW-ZJZGAYNASA-N 497.640 1.414 0 1 JDAF COc1cc(OC)c2c(=O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(-c3ccc(OC)c(OC)c3)oc2c1 14644590 ZEEYAPQYFKACEW-ZLCOKKAZSA-N 490.461 1.312 0 1 JDAF biogenic COc1ccc2c(c1)OC[C@H](C(=O)N1CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC1)O2 27650256 RRIDWOCNSSODKC-OAQYLSRUSA-N 481.509 1.726 0 1 JDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccn3)[C@H]21)C(C)(C)C 40861158 BVJVFSVEQPIZHI-SQIBXOBRSA-N 458.607 1.746 0 1 JDAF CC(C)[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]21C[C@@H]2C(=O)N[C@](C)(O1)c1nc3ccccc3c(=O)n12 95587419 SKGHZLVCSNWVQR-BPHHYWDRSA-N 471.517 1.856 0 1 JDAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)C2=O 95832971 JMXMRSKNTVHTGA-IIDMSEBBSA-N 470.592 1.328 0 1 JDAF Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2 95853479 JEVGXGABRAHBSV-ZSDSOXJFSA-N 494.614 1.803 0 1 JDAF CS(=O)(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCc1ccncc1 95884572 BCVWPOWNMNUOMW-YXPKMTABSA-N 498.605 1.093 0 1 JDAF COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COC[C@H]2CCCO2)n1 103171736 IFLGJNBNSNLQSN-GFCCVEGCSA-N 458.518 1.761 0 1 JDAF C[C@]12CC[C@H]3[C@@H](CC=C4C[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 118913667 GLONBVCUAVPJFV-GFDPTOTBSA-N 464.555 1.796 0 1 JDAF endogenous,in-man CCOC(=O)C1=C(CN2CCOCC2)NC(n2ncnn2)=N[C@H]1c1ccc(F)cc1Br 212359579 ZYULOYBBDKAWEQ-KRWDZBQOSA-N 494.325 1.273 0 1 JDAF CC(C)CC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1O 238773136 KJGZFCSJCWHCFC-ASZYTAPTSA-N 450.488 1.349 0 1 JDAF CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 299874600 BQBNNBSUBAJFJD-ZSSMWLODSA-N 482.658 1.934 0 1 JDAF [C-]#[N+]c1c(F)cc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)cc1OC 1772586769 YDZZRZKQOLQPEX-YLJYHZDGSA-N 478.488 1.583 0 1 JDAF Cn1cccc1C(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@@H]1C(=O)N[C@H]1CCCNC1=O 2356318751 VIKVDMKOOUMKMK-JENIJYKNSA-N 488.495 1.103 0 1 JDAF CC1(C)[C@H]2CCC3=C[C@@](C)(C(=O)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@H]3[C@@]2(C)CC[C@H]1O 2356482724 RYYAEWDTDQGFMI-NGUXNQABSA-N 482.614 1.312 0 1 JDAF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](OC(C)=O)C=C3C[C@@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@H](O)C[C@H]3O 2356600439 MCBDWRXWEHGLRG-HNARJPJRSA-N 464.555 1.994 0 1 JDAF CSc1cccc(NC(=O)N[C@@H]2C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)CC(C)(C)C)C2)c1 25170652 AAWHYCPPKXFRSC-WBVHZDCISA-N 463.604 1.879 0 1 JDAF biogenic O=C(C1CN(S(=O)(=O)c2cccc3c2OCO3)C1)N1C[C@@H]2CN(c3ccncc3)C[C@H]2C1 84708881 RQHKCOSCAWZZBC-HOTGVXAUSA-N 456.524 1.026 0 1 JDAF CCCNC(=O)N1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC 95884573 RDJLSMVLUOAMPE-HVJHZFLKSA-N 468.554 1.743 0 1 JDAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cccc(F)c1 95904695 NVMDAYTYZTUIMK-MISYRCLQSA-N 454.495 1.972 0 1 JDAF COc1ccc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1 113233724 VFQFLOSZDOVNJV-AWEZNQCLSA-N 499.601 1.610 0 1 JDAF CS(=O)(=O)Nc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 117829468 XJGIBEVYLAJXHY-PXNMLYILSA-N 453.484 1.522 0 1 JDAF NS(=O)(=O)CCNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704152 WUVMWSVFIXSKDX-MRXNPFEDSA-N 450.471 1.367 0 1 JDAF Cc1c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CS2)ccc(F)c1C#N 219373608 FOSQHGUBFZNJQN-PGRDOPGGSA-N 478.557 1.920 0 1 JDAF COCC(=O)N[C@H]1CCN(c2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)C1 299880022 LPSXUYVUAYCPHT-HOCLYGCPSA-N 472.546 1.069 0 1 JDAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(S(C)(=O)=O)ccc4[nH]3)cc2)CC1 586957003 OPGRYFMFKSSFHQ-UHFFFAOYSA-N 462.553 1.486 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2ccc(Cl)nc2[nH]1 587224793 NJLPPYPPPZJSCN-HSMVNMDESA-N 479.969 1.104 0 1 JDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1cc(C)on1 587412108 XDQXKSFOZIJCBC-GGAORHGYSA-N 482.518 2.376 0 1 JDAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc1)CC2=O 587483665 FRFIPICNZMVIRE-HXOBKFHXSA-N 490.534 1.832 0 1 JDAF COCCCNc1nc(O)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 1772614559 POJKOPJUZIXGAE-ZPUIDXCVSA-N 461.544 1.422 0 1 JDAF CO[C@H]1CCC=C(C)C(=O)OCc2cn(nn2)C[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)C(=O)O[C@H]1CO 1857744071 VNJBUIWOIKJCNI-GUVYYARRSA-N 497.589 1.673 0 1 JDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4cnccc4Cl)[C@@H](O)[C@@H]3O2)cc1 2356289348 UHCUTCNCTGHZPY-KZMGXOGOSA-N 461.946 1.826 0 1 JDAF Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@@H](Cc3cc(CN4CCOCC4)on3)CC[C@@H]2O)cc1 2356343964 XAXHJGNJGNVJMW-COPCDDAFSA-N 465.572 1.245 0 1 JDAF CN1[C@H]2CCN(Cc3ccc(CO)o3)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccc(F)cc1 2356862897 UOIQWZAOVIGQIE-RZFNWQHOSA-N 458.534 1.381 0 1 JDAF COCCCN1C(=O)[C@H](CC(=O)NCCc2ccccn2)CC(C(=O)N2CCOCC2)=C1C 61921914 AUSHJHQXMNYHJG-IBGZPJMESA-N 458.559 1.148 0 3 JDAF COc1ccccc1-c1coc2cc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)c(OC)c(O)c2c1=O 14759027 WNIHYNZJOPCHOA-VYACQBPESA-N 460.435 1.389 0 1 JDAF endogenous,in-man CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CCO 26378690 LEJOKQDEVPYPQC-VMXMFDLUSA-N 479.618 1.901 0 1 JDAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCNC(=O)CCc1cccc(O)c1 29049980 RCPRUCMGGNUHDV-OAQYLSRUSA-N 495.584 1.239 0 1 JDAF COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1N 29125645 CBGQSOHROAENQK-OAHLLOKOSA-N 465.476 1.999 0 1 JDAF N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@H](C(=O)O)c1ccccc1)C(=O)O 34037435 ZPSKWMFLCHMEOY-BJLQDIEVSA-N 473.551 1.539 0 1 JDAF COc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(N)cc3)CC2)c(F)c1 36382550 FWWLVEFNZYKUSG-UHFFFAOYSA-N 461.512 1.641 0 1 JDAF CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCO)OCC 82197577 PQOCCAMKIMSCBJ-WOJBJXKFSA-N 470.503 1.980 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCc2cn(nn2)CCCC1=O 95810278 APDMZOWNVCUUKT-LVCYWYKZSA-N 464.611 1.777 0 1 JDAF COc1ccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 95818367 VZSMXRDPAZDIAR-DNVFCKCGSA-N 459.591 1.943 0 1 JDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 95887160 VWRSVZSWDSMGOW-YUMYIRISSA-N 457.502 1.677 0 1 JDAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2)NC1CCCC1 95899677 BAANZQKCOLQQBG-QXPQREGVSA-N 459.543 1.994 0 1 JDAF OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@@H]4OCc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O 96169078 PRXZAKNIYXOOMQ-AWVGPMCYSA-N 459.478 1.127 0 1 JDAF Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3[nH]cnc3c2)n1 113237546 SUWHNCXBFNMPCI-UHFFFAOYSA-N 494.585 1.521 0 1 JDAF C[C@H]1CN(CCOCCO)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 149072308 ZMLYQIJMZLSLBT-SJORKVTESA-N 485.589 1.631 0 1 JDAF O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@H]43)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 169336305 YPPGECIVBJQAPM-KXXIFBCNSA-N 455.584 1.154 0 1 JDAF C[C@@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(CN2CCOCC2)on1 221672971 YSHMQMUGIYMHNN-LALPHHSUSA-N 452.899 1.829 0 1 JDAF CN1C(=O)C[C@H]2CN[C@H](c3c(N4CCC(C(N)=O)CC4)nc4ccccn4c3=O)c3cccc1c32 963023891 IXJDRZFRPWDVRH-HJPURHCSSA-N 472.549 1.539 0 1 JDAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O 1772570819 KFCQYSLOQCIYFQ-FQEVSTJZSA-N 486.594 1.885 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H](C)c4cnc(-n5cnnn5)nc4)C[C@H]3CO2)c1C 1772600770 BGVKWUMVJLXFRT-GZRFBZBPSA-N 477.504 1.838 0 1 JDAF CC(C)C[C@H](C[P@](=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O 1772637444 WWNSEAAJQAYPMS-YZGWKJHDSA-N 463.519 1.773 0 1 JDAF CNC(=O)N[C@@H]1CCCN(Cc2cc3nc(-c4cnc(=N)[nH]c4)nc(N4CCOCC4)c3s2)C1 1857620222 JTAIGSDMYHESQT-OAHLLOKOSA-N 483.602 1.291 0 1 JDAF C[C@]1(CO)O[C@H](Oc2ccc(C(=O)C[C@H](O)c3ccc(O)cc3)c(O)c2)[C@](C)(O)[C@](C)(O)[C@@]1(C)O 2356355395 DTUOOMUOSOPHFD-JSWRPKGUSA-N 492.521 1.143 0 1 JDAF COc1cc([C@@H]2O[C@@H]3C(O)=CC([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)=C[C@H]3[C@@H]2CO)ccc1O 2356497555 RIAZZJBPJQWPIS-LQQBWKBSSA-N 484.457 1.863 0 1 JDAF COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@H](OC)[C@](O)([C@H]1OC(=O)C=C1OC)[C@H]3O 2356515099 ACLVPWVUGXKSQL-GRSYGWAWSA-N 488.445 1.081 0 1 JDAF COc1ccccc1CN1CC2(C1)C(=O)N(Cc1cccc(Cl)c1)C(=O)[C@H]1C[C@@H](O)CN12 2356524952 QSECBKKIJVAJQP-WOJBJXKFSA-N 455.942 1.907 0 1 JDAF COc1cccc(NC(=O)NC[C@@H]2O[C@H](Cc3cc(CN4CCOCC4)on3)CC[C@H]2O)c1 2356686046 PPLCAWNKNKKYIC-NNWRFLSQSA-N 460.531 1.788 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CN12)Nc1ccccc1 2356818183 DRHJDQWYWXCSDB-NLWGTHIKSA-N 460.531 1.464 0 1 JDAF C[C@H](O)CN(C[C@@H](C)O)c1ccc2[nH]c(=O)c(CCCNC(=O)OCc3ccccc3)nc2n1 4048577 HHXSZYWDPQWIAB-CALCHBBNSA-N 469.542 1.745 0 1 JDAF CN[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O)C(C)C 13368143 QNWHLBSNWDAJMZ-NJYVYQBISA-N 477.498 1.526 0 1 JDAF biogenic NCCCNCCCCNCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1 13835274 XGXCYSPCPWLTPV-VWLOTQADSA-N 483.657 1.477 0 1 JDAF C[C@H](c1nc2cc(C(N)=O)ccc2[nH]1)c1nc2cc(C(=O)[C@H](CP(=O)(O)O)C(=O)O)ccc2n1C 13860217 MXDHXCGIJTWSKJ-MFKMUULPSA-N 499.420 1.762 0 1 JDAF CNC(=O)c1cccnc1SC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 26477898 VBWOYTKIARGHFE-VDXKCRADSA-N 492.623 1.151 0 1 JDAF CC[C@@H](C[C@H]1CNc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 27739752 QOBQCACCWAZPBR-IGCXYCKISA-N 471.514 1.568 0 1 JDAF COc1ccc2c(nc(C(F)F)n2-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1OC 73141689 XZCFLSVUEQRRCU-UHFFFAOYSA-N 477.472 1.839 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)C3CC3)cc2C1=O 95860991 OHAXUYHLYADXFI-BIENJYKASA-N 453.561 1.147 0 1 JDAF CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1 95898929 SLHJHGLJXJFOQY-DBXWQHBBSA-N 456.605 1.594 0 1 JDAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H](CO)[C@H]1O2 95901020 GQOLZDUAMZVUJK-GPYREICYSA-N 470.522 1.981 0 1 JDAF C[C@@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 118926677 RHMPRGRMPQFVCB-ILWYAVMWSA-N 498.657 1.326 0 1 JDAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O 144313567 CAZDAAGVXGRUJG-RNCFNFMXSA-N 465.459 1.613 0 1 JDAF O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(C(=O)[C@@H]2CSCN2)CC1 148377351 AQNOMPVQOHZJRS-NRFANRHFSA-N 485.585 1.326 0 1 JDAF COCCOc1cc(O)c(C=O)c2oc(=O)c(CCC(=O)NCCN3CCOCC3)c(C)c12 220418025 PHLWLTRICAOXSK-UHFFFAOYSA-N 462.499 1.026 0 1 JDAF O=C1CNCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)N1 1772579805 LPLCZAPLVNXBOA-QHCPKHFHSA-N 492.620 1.874 0 1 JDAF C1C[C@H]2C[C@H]1C[C@@H]2N1CN2c3nonc3N3CN([C@@H]4C[C@H]5CC[C@H]4C5)CN4c5nonc5N(C1)C2C34 1857552926 UTINFCGFOCXKKQ-WHNCCJEWSA-N 492.588 1.896 0 1 JDAF COc1ccc(-c2cc(=O)c3c(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)cccc3o2)cc1OC(C)=O 2356478139 URVIWHAOEMBTPJ-NKIURQJJSA-N 472.446 1.600 0 1 JDAF COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@H]2C[C@H]3C=C[C@@H]2C3)CC1 607912 MQQJZPWSYVPWPF-IPMKNSEASA-N 491.614 1.678 0 1 JDAF in-man CC(=O)c1cc2n(c1)[C@]1(CC(=O)NC1=O)C(=O)N(Cc1ccc(Br)cc1F)C2=O 13781475 BALNXAFGIVAPKK-IBGZPJMESA-N 462.231 1.517 0 1 JDAF CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C2(C)CC2)o1 13862569 PNRASJOQVMQMLR-KRWDZBQOSA-N 450.499 1.951 0 1 JDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4ncccc4O)C3)[C@H](C)[C@H]12 26477907 IFRWRAJDVXDNCW-ZOMUANAPSA-N 451.570 1.497 0 1 JDAF Nc1nc(NCCc2ccc(CCc3ccccc3)cc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 26574790 VXQWTVXXNDXJIX-DYZUWXGSSA-N 490.564 1.460 0 1 JDAF C[C@H](Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 27211457 GOFXWLAIFGDFSK-BDJLRTHQSA-N 452.471 1.583 0 1 JDAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2cccc(NS(C)(=O)=O)c2)n1 28825011 MSCHAKGWHYPPHM-LJQANCHMSA-N 487.586 1.204 0 1 JDAF O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CC[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]12 36355955 XNLLUDNXGRFBDN-LZQZEXGQSA-N 497.495 1.790 0 1 JDAF biogenic C[C@H](O)[C@H]1C(=O)[C@@H]2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@@H](O)CCS[C@@H]4CCNC4)C3)[C@H](C)[C@@H]21 58541827 LZXNPFZDUIIJCC-FWUADHPDSA-N 470.657 1.097 0 1 JDAF Nc1ncn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)n1 72173188 LBKBINQESMWTBO-ZWKOTPCHSA-N 450.451 1.152 0 1 JDAF 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96169069 FWRDMMCMCWVHLP-BUBAVSPTSA-N 455.515 1.296 0 1 JDAF COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COC[C@@H]2CCCO2)n1 103171733 IFLGJNBNSNLQSN-LBPRGKRZSA-N 458.518 1.761 0 1 JDAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(CNS(=O)(=O)c4cc(F)c(F)cc4F)CC1)[C@@H](C3)C2 1772630991 APBPDUBLZWAACR-AAAGPGBTSA-N 485.528 1.959 0 1 JDAF CC(C)NC(=O)N[C@@H]1CCN(C(=O)CC(C)(C)C)[C@H]1C(=O)N[C@H](Cc1cccs1)C(N)=O 2356311435 QROWFKRDBOEBML-JFIYKMOQSA-N 465.620 1.374 0 1 JDAF C[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356379099 HXDUGHMQOCBJOT-BGTKWYEUSA-N 484.674 1.582 0 1 JDAF COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2C)cc1 777353 PQNSAXGZSCWUTO-VGSWGCGISA-N 466.538 1.668 0 1 JDAF COc1ccc2nc(Cc3nc4ccc(C(=O)N[C@H](CP(=O)(O)O)C(=O)O)cc4n3C)[nH]c2c1 13860253 WBKABXYVMIMBTM-MRXNPFEDSA-N 487.409 1.410 0 1 JDAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 29416907 OYTSMVHOQRRXEK-VXKWHMMOSA-N 454.571 1.411 0 1 JDAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 82197135 TVABCRHHPZOASF-FGCOXFRFSA-N 481.593 1.875 0 1 JDAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN 82235284 CBXCRXGAOJZLAF-DHIUTWEWSA-N 487.645 1.832 0 1 JDAF CC(C)C[C@@H](C)NC(=O)CNC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 84544197 PDXVJTHNKZZZIA-UXPWSPDFSA-N 464.607 1.229 0 1 JDAF COc1ccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 95810358 VZSMXRDPAZDIAR-SELNLUPBSA-N 459.591 1.943 0 1 JDAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95852275 QTKSJTZHLLMPJE-JLHGSKIFSA-N 461.584 1.856 0 1 JDAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCN(c2ccccc2)CC1 95865191 BNYYLXCPFPQXOE-MDNUFGMLSA-N 473.595 1.612 0 1 JDAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1Cc1cocn1 95881013 GCMHBOPSZIJKEI-YXPKMTABSA-N 461.522 1.588 0 1 JDAF O=C(N[C@@H]1CC[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO)c1cnccn1 95907794 WZLGHYOIYDJQKJ-MQSCRBSSSA-N 452.555 1.986 0 1 JDAF Nc1ccn([C@@H]2O[C@H](COC(=O)Cc3ccccc3)[C@@H](OC(=O)Cc3ccccc3)[C@@H]2O)c(=O)n1 169328706 BCYYNSWBSVDCGQ-VCFYHUQZSA-N 479.489 1.024 0 1 JDAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](OC)[C@H](O)[C@H]4O)cc3o2)cc1 238749754 CNGGUHPWCNRYRH-UNRHHUQTSA-N 474.418 1.099 0 1 JDAF O=C(O)C[C@H](NC(=O)c1ccc([C@H]2C[C@H]2C(=O)NC2=NCCCN2)s1)c1ccc2c(c1)OCO2 253665403 NPDBORVFSYLFHX-ZNMIVQPWSA-N 484.534 1.992 0 1 JDAF CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3cc(C)c(O)nc3=O)O[C@H]12 254046489 QYJXPDGIKNBQMR-ZQEVXHMYSA-N 466.535 1.368 0 1 JDAF CCCC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC 254140579 ABSMYRQJATYHGU-KJYZGMDISA-N 453.492 1.490 0 1 JDAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(O)nc(N)nc3[nH]2)cc1 586933427 RDSWXFMWCBTIKQ-UHFFFAOYSA-N 467.467 1.385 0 1 JDAF CC(=O)[C@](O)(C(=O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)[C@@](O)(C(C)=O)[C@@H](C)O 587353872 NWEMLQDSKBYZJQ-LWURJIRBSA-N 488.464 1.239 0 1 JDAF COc1cc(OC)cc([C@]2(c3ccccn3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1 963209890 YUHQRIHSJCQBEU-RLSLOFABSA-N 459.506 1.872 0 1 JDAF COC(=O)[C@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)[C@H](O)[C@@H]12 2356564897 HZNFLPCVIMYXQX-IHENQEDTSA-N 493.597 1.497 0 1 JDAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCOCC3)c21 20114095 JDGJNQQCISWIQH-UHFFFAOYSA-N 458.378 1.359 0 3 JDAF aggregator Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1O 3871253 AAZMHPMNAVEBRE-XDYICZGBSA-N 471.819 1.987 0 1 JDAF O=C1NCCC[C@H]1NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)C1CCCCC1 25434666 MJJFFWQUBJOVJB-WOJBJXKFSA-N 455.559 1.706 0 1 JDAF biogenic CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]c1)C3)N(C)C(C)=O 26281601 KOADBXAZALQJHX-JNHSIYEJSA-N 494.596 1.308 0 1 JDAF CN(C(=O)C(=O)N1CCCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12 34820444 ISRHJGSNKKPDDC-UHFFFAOYSA-N 451.458 1.990 0 1 JDAF 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]1CC[C@@H]2O 40165229 GYNWSIBKBBWJJW-JDHRHXBYSA-N 468.587 1.667 0 1 JDAF endogenous,world O=C(NCc1cn(Cc2ccccc2)nn1)Nc1ccc(C(=O)NCCN2CCOCC2)cc1 84669798 ZPJLKOPODBQDLF-UHFFFAOYSA-N 463.542 1.710 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccncc3)N(Cc3cncnc3)[C@@H]21 95879008 HTIVCRVCVDOZFL-ZPOOXODZSA-N 472.549 1.547 0 1 JDAF Cc1ncc(Cc2c([C@H](O)CO)sc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1 98208028 AZNRIYLXMXTRTE-GFCCVEGCSA-N 483.376 1.122 0 1 JDAF in-vitro CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@@H](O)CN(C)C(N)=O)cc2ccccc21 101531742 AVZUGRHTQHJRHT-YRPNKDGESA-N 469.586 1.679 0 1 JDAF COc1ccc2c(c1)[C@@H](Nc1cc(O[C@H]3C[C@H](O)[C@H](COS(N)(=O)=O)C3)ncn1)[C@@H](OC)CC2 114583823 MCALKOUCNUORLI-BVFBRMCBSA-N 494.570 1.338 0 1 JDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccccc4-n4cncn4)nc23)N1 145185673 HPTLSRIAYRXPJF-CHHVJCJISA-N 457.458 1.072 0 1 JDAF CNC(=O)[C@](C)(NC(=O)c1cc(O[C@@H](C)C(F)(F)F)c(C2(F)COC2)cn1)c1noc(C)n1 146425526 MIPQYJFKTGIXIX-HUTHGQBESA-N 475.399 1.689 0 1 JDAF CN(C)S(=O)(=O)c1ccc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2c1 587181249 PIQAOISYAIIWFZ-UHFFFAOYSA-N 475.268 1.517 0 1 JDAF CCCOc1cc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br 587221532 VZCXQFHYWCZLTO-QWRGUYRKSA-N 471.308 1.418 0 1 JDAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3C[S@@]4=O)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F 653664721 VMXXDTQNHHDJRM-LPZWFSFJSA-N 454.478 1.980 0 1 JDAF CS(=O)(=O)c1ncccc1[C@@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963687563 OBVUTIWXDPNLKG-FDFHNCONSA-N 495.557 1.688 0 1 JDAF CC(=O)N[C@@H]1CCN(Cc2cc3nc(-c4cnc(=N)[nH]c4)nc(N4CCOCC4)c3s2)C1 1857545691 RRRSFZOOLHWZKD-OAHLLOKOSA-N 454.560 1.108 0 1 JDAF CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCCN1CCOCC1 2356301126 ZRIRXPXQNKLMGK-FUDKSRODSA-N 460.692 1.063 0 1 JDAF CC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC[C@@H]3[C@H](O)O[C@@H]4[C@H](O)CO[C@@H]5O[C@@H]2[C@@H]3[C@]54O)C1=O 2356664317 QBLVPFLXJOLBJD-FXONDRPMSA-N 466.571 1.574 0 1 JDAF CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC[C@@H](N)Cc1ccccc1)C(=O)O 33922546 WTDYTUSSFIIXMV-HNULKUCHSA-N 466.648 1.388 0 1 JDAF in-vitro Cc1cn([C@H]2C[C@H](n3nncc3C3(O)c4ccccc4-c4ccccc43)[C@@H](CO)O2)c(=O)[nH]c1=O 79846799 WVUPZKNKNFVHFH-TUNNFDKTSA-N 473.489 1.222 0 1 JDAF COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)C3CCCCC3)c(C)cc2c1 85592505 YJMCDUVIOIJZTM-BHYIRMGHSA-N 476.522 1.804 0 1 JDAF biogenic,in-vitro C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NS(C)(=O)=O)cc2CC1=O 95852302 LKTOUOMEFKMKTF-XFQAVAEZSA-N 453.605 1.549 0 1 JDAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1 95906373 DBRLRRFSSDOERR-AKIFATBCSA-N 474.579 1.857 0 1 JDAF CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]4c4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O 103030421 VAIQCVDAELUCHP-PKMJSKFGSA-N 454.918 1.477 0 1 JDAF CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(C#N)c3ccccc13)c(=O)n2C 114288771 DVHLBSHYDMKGCP-HXUWFJFHSA-N 481.560 1.921 0 1 JDAF COc1c(OC[C@H](O)CN2CCCC2)ccc2c1N=C(NC(=O)c1cccnc1C)N1CCN=C21 169710201 FNSTVZORTDRCQS-QGZVFWFLSA-N 478.553 1.727 0 1 JDAF Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(C(=O)c2ccc(F)cc2)C4)cn1 198533330 WYNOAUOORQWWAV-UHFFFAOYSA-N 474.500 1.943 0 1 JDAF COc1ccccc1-c1coc2cc(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c(O)c2c1=O 257607435 WNIHYNZJOPCHOA-ANUPGLLVSA-N 460.435 1.389 0 1 JDAF endogenous,in-man C[C@@H]1O[C@H](Oc2ccc(C=CC(=O)OC[C@@H]3CCCN4CCCC[C@H]34)cc2)[C@H](O)[C@H](O)[C@@H]1O 2356520837 AVJNWBOJPTXAPF-QKUGRZMQSA-N 461.555 1.714 0 1 JDAF CCN1C[C@@]2(CO)CC[C@H](OC)[C@]34[C@H]2[C@H](OC)[C@]2(OCO[C@]25C[C@@H](OC)[C@@H]2C[C@@H]3[C@@H]5[C@H]2OC)[C@@H]14 2356632240 XZSQNXIGZNSTEE-UTKSENRDSA-N 479.614 1.291 0 1 JDAF CS[C@]12CC3=COC=C[C@H](O)[C@@H]3N1C(=O)[C@]1(SC)CC3=COC=C[C@H](OC(C)=O)[C@H]3N1C2=O 2356688584 FKTWUGWPZKJARC-DSLZYOQDSA-N 492.575 1.469 0 1 JDAF COc1cc(OC)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4cccs4)[C@@H]32)c1 2356863205 UPYVUQDUIHKTSV-XCDZQEORSA-N 463.581 1.255 0 1 JDAF C[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1ccccc1 9961209 MKGOOJCDIYMMAB-HNAYVOBHSA-N 470.551 1.268 0 3 JDAF COCCN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O 26849824 UJGSCIVXCHSXBE-IBGZPJMESA-N 451.483 1.737 0 1 JDAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)NCCN)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 28521232 TVPWHTHCRLCSFE-POHZVDBMSA-N 486.477 1.799 0 1 JDAF C[n+]1cccc(C(=O)OCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 29479388 HHFHPPXKPJTOLH-KCZVDYSFSA-O 498.581 1.001 0 1 JDAF COc1cnc(-c2cnccn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c12 33819981 NTSKRWQFKXYSOO-UHFFFAOYSA-N 471.477 1.591 0 1 JDAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 82220750 AQISZHGLSGPCIS-TZYHBYERSA-N 499.564 1.605 0 1 JDAF COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O 85511982 ZWAAFZOEMBEAAF-JYCIPLEDSA-O 463.415 1.333 0 1 JDAF biogenic,in-vitro COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]1CO2 95892114 ZBFSFSXWOVOQPO-QRTARXTBSA-N 473.448 1.721 0 1 JDAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(OC)cc3)O[C@H](CO)[C@H]1O2 95901025 GQOLZDUAMZVUJK-HWZPKBPFSA-N 470.522 1.981 0 1 JDAF CC(=O)OCC1=C2[C@H](OC(=O)C(C)C)C[C@]3(COC(C)=O)O[C@@H]3/C=C\[C@]3(C)O[C@@H]3[C@@H]2OC1=O 96905845 OKZUMIKPSHJYTI-RQYVVQOMSA-N 464.467 1.157 0 1 JDAF CN1C=C[C@@H](C[C@@H]2C=CN(C)C=C2C(=O)NCCCC(=O)O)C(C(=O)NCCCC(=O)O)=C1 100042870 KRMYGYRALRUZTM-IRXDYDNUSA-N 460.531 1.257 0 1 JDAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1cccc(OCc2no[n+]([O-])c2C(N)=O)c1 100049447 POCJPWQUHNEEPC-FABDANFUSA-N 458.427 1.407 0 1 JDAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1F 100292342 KCQFTQCKBFCOKK-AMGIVPHBSA-N 493.535 1.939 0 1 JDAF COc1cc(Cl)c(Cc2ccc3c(c2)OCCO3)cc1[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 206123064 VNSIKTOSEJRWHA-BDHVOXNPSA-N 468.955 1.942 0 1 JDAF 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COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 73156466 GVCOXBXPKBZDEG-UHFFFAOYSA-N 462.461 1.412 0 1 JDAF CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CCC=CO4)[C@H](O)[C@H]3O)c2c1O 85511606 PHHMEFPDTDJGHH-FPURJNOBSA-N 490.461 1.341 0 1 JDAF biogenic,in-vitro Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNS(=O)(=O)c3ccccc3F)O[C@@H]2CO)c1 95675601 JUMQDWHPHZAWJD-LSTHTHJFSA-N 486.587 1.690 0 1 JDAF O=S(=O)(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1cccc(F)c1 95868928 NUFJKFWMROJXDR-LSTHTHJFSA-N 490.550 1.520 0 1 JDAF NC[C@H](Nc1nccc(-c2n[nH]c3nc(NCCN4CCOCC4)ncc23)n1)c1ccccc1 143424014 LUKGZXVCOQQBHB-IBGZPJMESA-N 460.546 1.666 0 1 JDAF O=C([C@H](O)c1ccccc1)N1CC[C@@H]2C[C@@]21C(=O)NCc1cc(Cl)ccc1-n1cnnn1 145790208 NROHNKZCFMDEBN-PERKRYKHSA-N 452.902 1.657 0 1 JDAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962979609 TWYIKJWCQFJZJE-VOWSPCBNSA-N 486.880 1.636 0 1 JDAF 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COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N[C@H](C)C(N)=O)nc3n2)cc1CO 168824420 LPJDFDZMVRDOLM-UONOGXRCSA-N 452.515 1.704 0 1 JDAF COC(=O)N1c2ccccc2[C@@]23CCN4[C@@H]5C[C@H](OC)[C@]6(CC[C@]12[C@](O)(C(=O)OC)[C@@H]6O5)[C@H]43 238737494 BRXMYFHIYLHURN-JFWWQWTCSA-N 456.495 1.165 0 1 JDAF CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 257429222 GTQXJGMYZPFFKR-ALXICPEDSA-N 467.471 1.851 0 1 JDAF endogenous,in-man COc1cc2c3c(c1)O[C@H](c1c(N4CCN(CCO)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O 587438775 QUGJNVRLIFVQTQ-MBSDFSHPSA-N 476.533 1.615 0 1 JDAF C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCNC2(CC2)C(=O)N1C 1772608295 DBFSXWRNWMYZEH-NFBKMPQASA-N 492.620 1.824 0 1 JDAF CCO[C@@H]1c2c([nH]c3cc(OC)ccc23)[C@H](CC(C)(C)O)N2C(=O)[C@@H]3CCCN3C(=O)[C@]12O 2356335058 SGHOPSJVYXHVEZ-FSCJKDELSA-N 457.527 1.992 0 1 JDAF COc1cc([C@@H](OS(=O)(=O)O)[C@H](CO)Oc2ccc(C=CC(=O)O)cc2OC)ccc1O 2356342036 DYRUQHNXUJVUOG-AZUAARDMSA-N 470.452 1.808 0 1 JDAF CC(C)[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]21C[C@H]2C(=O)N[C@@](C)(O1)c1nc3ccccc3c(=O)n12 2356439490 SKGHZLVCSNWVQR-FGHDPXIGSA-N 471.517 1.856 0 1 JDAF CS[C@@H]1c2ccccc2O[C@]12C(=O)N1O[C@]3(CCCCC3=O)[C@@H](O)[C@@]1(SC)C(=O)N2C 2356819847 FFUFIKVVLJPVQD-RLVOKJKJSA-N 464.565 1.727 0 1 JDAF COCCN1[C](N)C(C(=O)NCCc2ccc(OC)c(OC)c2)=Cc2c1nc1ccccn1c2=O 2356862764 LVQYJTCQAHMHSW-UHFFFAOYSA-N 478.529 1.369 0 1 JDAF C=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)C(=O)O)=CC(=O)C3=C(C)C[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12 15110395 AUULYUITRYGGJX-XGARDCMYSA-N 482.441 1.418 0 1 JDAF in-vitro 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 16955779 ATDILMLBOZKFGI-OZLGTUHCSA-N 459.539 1.718 0 1 JDAF COc1cc(C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)on1 26638246 AFGZPJQZGUOYGF-HNNXBMFYSA-N 461.450 1.246 0 1 JDAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)CN(C)[C@@H]1C2 28950387 ZLVRMMBNKIZUHL-YOSAUDMPSA-N 498.649 1.727 0 1 JDAF 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C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NS(C)(=O)=O)cc2CC1=O 95776266 ZIGDOLRJGHLEBT-STSQHVNTSA-N 490.626 1.734 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)NC1CCCCC1 95810392 APDMZOWNVCUUKT-DBXWQHBBSA-N 464.611 1.777 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccccc3)O[C@H](CO)[C@@H]1O2 95899426 ZGPZPRIHCSVXMM-DPQLKAKJSA-N 453.539 1.888 0 1 JDAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1cnccn1 95905816 FCPFRIGTGWZAFN-YXJHDRRASA-N 454.936 1.137 0 1 JDAF COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3ccnnc3N3CCNCC3)cs1)C2 96269608 AJGNVHJVHSQDEG-UHFFFAOYSA-N 451.512 1.764 0 1 JDAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCCOC)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103239539 CICPWOYICMBQOZ-UZLBHIALSA-N 467.526 1.504 0 1 JDAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC[C@H]4C(N)=O)nc3n2)cc1CO 144824108 OIXWNGMKPFSXJW-YWZLYKJASA-N 478.553 1.872 0 1 JDAF OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)CC[C@@H](O)CCCC3)[C@H](O)[C@@H](O)[C@@H]1O 148536616 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CCN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(CC)S1(=O)=O 13492502 ROHJVYCCUXJCOE-CZYKHXBRSA-N 450.557 1.506 0 1 JDAF CC(=O)N[C@H](CCCCN)C(=O)N1CCC[C@@H]1[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976193 KIOXEMAVFAQQGW-AQNXPRMDSA-N 467.503 1.783 0 1 JDAF O=C(O)C1=C[C@H](O)[C@@H](O)[C@@H](OC(=O)c2cc(-c3ccc(O)c(O)c3)c3cc(O)c(O)cc3c2)C1 15112085 MUWGMIWBVPVYAA-FDFHNCONSA-N 468.414 1.991 0 1 JDAF biogenic O=C(N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1-c1cccc(CN2CCCC2)c1)c1ccco1 25413003 POWSDBVAOOPJHF-ZFMNYDKASA-N 450.499 1.666 0 1 JDAF biogenic CC(C)C[C@@H](NC(=O)CNC[C@H](Cc1ccccc1)c1ccccc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O 26746753 JMCSMHDKXZIFQR-GIRPNKPCSA-N 481.593 1.884 0 1 JDAF CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCC(=O)OCc1ccccc1 49116393 GWIOKUSGQIWFEV-YDIMBITNSA-N 493.541 1.573 0 1 JDAF C[C@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC1=O 66156392 JFXCLQQSNIYFCK-UDKICSLYSA-N 466.534 1.814 0 1 JDAF 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480.594 1.998 0 1 JDAF CNC(=O)N[C@H]1CCCN(Cc2cc3nc(-c4cnc(=N)[nH]c4)nc(N4CCOCC4)c3s2)C1 1857620221 JTAIGSDMYHESQT-HNNXBMFYSA-N 483.602 1.291 0 1 JDAF CCCSc1nc(N2CCN(C)CC2)c2[nH]c(=O)c(=O)n(Cc3ccc(OC)cc3)c2n1 1857749309 PRNIUDOGOZYQSX-UHFFFAOYSA-N 456.572 1.791 0 1 JDAF COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)c2nnnn2C2CCCCC2)cc1 203465493 NRJOHLXHCSWKGM-OAQYLSRUSA-N 462.576 1.706 0 3 JDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CN21)NCc1cccs1 12530499 WFKIEZFWUFCBTE-FCEWJHQRSA-N 480.587 1.203 0 1 JDAF biogenic CC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1 36485879 VYRWTBBBKYEYEH-JTHBVZDNSA-N 498.561 1.753 0 1 JDAF CC[C@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@](O)(CO)[C@@H]12 38348176 NWKWZYXSZTVTRL-LMUZASDXSA-N 476.522 1.889 0 1 JDAF CC[C@H](C)C[C@H]1C(=O)O[C@@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1O 38562685 UXCOEHGXGSWISO-POVZDWJASA-N 450.488 1.349 0 1 JDAF in-vitro COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@H](CO)O[C@@H]2n2cnc3c(NCc4ccccc4)ncnc32)c1 40719817 GWYYNIONMVSSCP-FQCWUYQVSA-N 490.520 1.496 0 1 JDAF COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H]1C 95692404 CTEQLXWVFDYWAW-JLHGSKIFSA-N 499.568 1.708 0 1 JDAF CCCNC(=O)N1CC2(CCN(S(C)(=O)=O)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95868597 WNXIPMHZHTUPAL-LJQANCHMSA-N 478.615 1.949 0 1 JDAF C[C@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1 104634558 VLJCBLGXSIURCT-YUXAGFNASA-N 469.538 1.596 0 1 JDAF NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1C(F)(F)F 113492769 XJXDEXVRWRJGIY-ZWKOTPCHSA-N 461.440 1.978 0 1 JDAF COc1cc(/C=C/C(=O)OC[C@H]2CCCN3CCCC[C@H]23)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 238751264 QVWPBWPQLTYKFZ-VARLCIOHSA-N 491.581 1.722 0 1 JDAF CO[C@@H]1COC(=O)[C@H](C)NC(=O)CC=C[C@@H](C)[C@H](OC)COC(=O)[C@H](C)NC(=O)CC=C[C@H]1C 253989119 UXFGDHMMNCODGO-XRNRSJMDSA-N 482.574 1.291 0 1 JDAF 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COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C 95693354 ALCDIEWMKTXBKO-CLCXKQKWSA-N 471.576 1.037 0 1 JDAF CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)CC1 95885771 XLDACJYGHOIEJH-XSDIEEQYSA-N 480.993 1.645 0 1 JDAF Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCN[C@H](C(=O)O)C6)nc5)n4)CCC3)cn2)cn1 96175445 WNIMYOPSPHQOFG-IBGZPJMESA-N 499.535 1.899 0 1 JDAF COC(=O)N1c2c(ccc(O)c2OC)[C@@]23CCN4CCC[C@@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@H]43 101497355 QMHWHFWJDPTIQE-UYVZPMHFSA-N 458.511 1.920 0 1 JDAF COc1cc(C(=O)N2CCC[C@H](C(=O)N3CCN(c4ncccn4)CC3)C2)cc(OC)c1OC 103296198 CYEIBODOMZDEQR-KRWDZBQOSA-N 469.542 1.703 0 1 JDAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCCO3)cc1 142228903 XERMBPUDRDUFOK-RQXATKFSSA-N 466.914 1.616 0 1 JDAF CC1=NN(C(=O)c2cc3ccccc3oc2=O)C(=O)[C@@H]1CNc1ccc(S(N)(=O)=O)cc1 169351906 BKCHEPYWVKLOTN-QGZVFWFLSA-N 454.464 1.527 0 1 JDAF COC(=O)CO[P@@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 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1.805 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)S(C)(=O)=O 95854974 WMAXTMTUHGJOAC-ZOCZFRKYSA-N 490.582 1.445 0 1 JDAF COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 95905768 RSZRMTQCZPOWEB-NRSPTQNISA-N 463.556 1.026 0 1 JDAF O=C1OCc2cc([C@H]3CN4CCN(C(=O)[C@H]5CCc6cc(-n7cnnn7)ncc65)C[C@H]4CO3)ccc21 96921712 LWJLEEIEJFIXSK-RCZSKKKRSA-N 487.520 1.042 0 1 JDAF C[C@]12CC(=O)[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 118913669 QTXWOOLAHRQMGZ-QWHAVQIRSA-N 480.554 1.055 0 1 JDAF in-man COCCn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N(C)C 169701656 GPXOCGUQQTYJBF-UHFFFAOYSA-N 451.491 1.685 0 1 JDAF Cc1c(Cl)cc(OCCN2CCOCC2)c2nc(CCc3nc(N4CCCC4)nn3C)nn12 218526392 HUELLOSOBKHXPR-UHFFFAOYSA-N 474.997 1.916 0 1 JDAF O=C1CC2(CC[C@@H](O)C2)CC(=O)N1CCCCN1CCN(C2=N[S@](=O)c3ccccc32)CC1 253637672 XJCGJAZFNDLBRB-PIJWYQRNSA-N 472.611 1.547 0 1 JDAF COC(=O)[C@H](Cc1nc[nH]c1I)NC(=O)CCNC(=O)OC(C)(C)C 299834642 UYELCCSQMCMLAC-JTQLQIEISA-N 466.276 1.129 0 1 JDAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@H](O)[C@H](O)C(=O)O)nc12 586884798 AUXGPBXLAOBABF-CABCVRRESA-N 464.417 1.013 0 1 JDAF COc1ccccc1NC(=O)NC[C@@H]1O[C@H](Cc2cc(CN3CCOCC3)on2)CC[C@H]1O 2356287929 SFXZNYIGSVEXNZ-WEYGHZABSA-N 460.531 1.788 0 1 JDAF COc1cc([C@@H]2Oc3cc(CCCO)ccc3O[C@@H]2CO[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 2356392020 LXPWGNIXTZZFCN-VANCLEESSA-N 492.521 1.051 0 1 JDAF C[C@H](CCC(=O)N[C@@H](CO)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356521779 LLEBFOGPKXFKIL-XTGBVILBSA-N 495.657 1.926 0 1 JDAF CC[C@H](C)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@](C)([C@@H]3OC(=O)C=C3C)[C@H]3[C@@]24CO[C@@]3(O)[C@H](O)[C@@H](C)[C@H]14 2356549746 JDSMNGUJOKFCLK-XYHUFBACSA-N 464.511 1.100 0 1 JDAF COc1ccccc1N1CCN([C@@H]2[C@H](CNCc3cccc(Cl)c3)O[C@H](CO)[C@H]2O)CC1 2356821277 FYZOGQPOLPZBCH-OLKYXYMISA-N 461.990 1.750 0 1 JDAF CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NS(C)(=O)=O)C(C)C)C(=O)c1nnc(C(C)(C)C)o1 13862583 VNMYAZZOBUZBSF-JYJNAYRXSA-N 499.634 1.255 0 1 JDAF O=C(NC[C@@H]1OC(=O)[C@@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1)c1ccccc1 14769425 LSUYBPZGPVFOHM-FKBYEOEOSA-N 457.486 1.939 0 1 JDAF biogenic OC[C@H]1O[C@@H](n2cnc3c(NN4CC=C(c5ccccc5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O 26638967 JNNYZBNVSXWLMB-WVSUBDOOSA-N 458.906 1.207 0 1 JDAF CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O 28643678 XWQBVLITARLWBM-DNCCFGNJSA-N 494.633 1.748 0 1 JDAF NCCC[C@@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc1)C(=O)O 29337132 RNMQMBNCCZQTPR-OAHLLOKOSA-N 457.922 1.982 0 1 JDAF NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O 39819366 LVILBTSHPTWDGE-PUHATCMVSA-N 495.580 1.169 0 1 JDAF biogenic CC[C@@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)c(OC)c(OC)cc4o3)cc2O)[C@@H](O)[C@@H](O)[C@@H]1O 59761371 HSLGEYTXTLKGHW-UOPMILKBSA-N 490.461 1.485 0 1 JDAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCN(c2ccccc2)CC1 95675213 RXWWLGBTGKBRLQ-PUHATCMVSA-N 489.569 1.527 0 1 JDAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1C(=O)c1ccccn1 95880037 VWDISJSZDIFDQY-PJIZGREPSA-N 476.508 1.942 0 1 JDAF O=C(CCN1CCCCC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO 95905716 AIMSDYMBIWUTBJ-HLAWJBBLSA-N 471.595 1.395 0 1 JDAF CN(c1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H]2O)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149051180 QDKYXOUUYBLSOP-OLMNPRSZSA-N 457.560 1.260 0 1 JDAF CCN(CC)C1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)CC1 205017997 CQFYDUULJFHYEA-BOPFTXTBSA-N 453.551 1.944 0 1 JDAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc5c(cc4[nH]3)CCC(=O)N5)cc2)CC1 586956807 JLEQYTWQHFQAFM-UHFFFAOYSA-N 453.524 1.967 0 1 JDAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(CNS(=O)(=O)c4ccc(F)c(F)c4)CC1)[C@@H](C3)C2 1772606093 PLGJVSKFKUOZKT-UDKJKFEDSA-N 467.538 1.820 0 1 JDAF C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccncc2)CC1 1857653187 NMCYQGLOFWXBDX-QHCPKHFHSA-N 463.582 1.930 0 1 JDAF CN1C(=O)[C@]2(O)c3c([nH]c4ccc(Cl)cc34)[C@@]3(O)C(=O)c4cc(Cl)ccc4N3[C@@]2(O)C1=O 2356393955 YQZYUWXDWOBJTE-NJDAHSKKSA-N 474.256 1.211 0 1 JDAF CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O 13439181 QSHRUPUGFAKTBV-HPZZRFSDSA-N 485.484 1.626 0 1 JDAF CN(Cc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)[nH]c(=O)c2c1 26393458 PPQUHGJMVMCXPI-QGZVFWFLSA-N 453.455 1.190 0 1 JDAF C[n+]1cccc(C(=O)OCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 40662322 HHFHPPXKPJTOLH-URVUXULASA-O 498.581 1.001 0 1 JDAF CC(=O)c1cc(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C 53295201 CVWGXRGATRNFPQ-NSHDSACASA-N 491.257 1.730 0 1 JDAF CCN(CC)CCCNc1nc(N(C)CCN(C)C(=O)C(N)=O)nc2cc(OC)c(OC)cc12 82118264 UFVRSEJEOFHPHK-UHFFFAOYSA-N 475.594 1.171 0 1 JDAF COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCCCC4)CC[C@H]32)c1 95886149 BXXYTZRTADQXJZ-IYERYRBDSA-N 482.599 1.396 0 1 JDAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCCc3ccccc3)O[C@@H]2CO)cc1 95907735 GAFSWRLALCUWEC-BAGYTPMASA-N 462.568 1.631 0 1 JDAF O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](NS(=O)(=O)c3ccc[nH]c3=O)CN12 96168537 HRXVBRDKMDOSDS-YPMHNXCESA-N 458.418 1.635 0 1 JDAF COc1ccc2nccc([C@@H](O)[C@H](O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 96284037 GUEBWQFTJDQZMH-VITDHJIUSA-N 497.577 1.809 0 1 JDAF COc1ccc2nccc(C[C@@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 118641978 ZJOWZYVFRZQUME-LMMKCTJWSA-N 464.526 1.572 0 1 JDAF CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)C(=O)O 145088473 ZYEKVIJVQGLNKU-VKHXMUCXSA-N 470.522 1.358 0 1 JDAF CC(C)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2 165830031 OWWDLQXEWTZDEF-UHFFFAOYSA-N 453.524 1.979 0 1 JDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)O 587222565 ZBKTVXNDFBFBNN-RKDXNWHRSA-N 470.326 1.905 0 1 JDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 587607395 HCHNEUKQXCKWMC-DWDZDOEPSA-N 496.468 1.274 0 1 JDAF CCOC(=O)[C@]1(CCC(N)=O)CN(Cc2ccccc2)CC[C@@]12N[C@H](C(=O)O)Cc1c2nn(C)c1C 962709973 KQFMGNNVRZUPEI-XZZVZQAVSA-N 497.596 1.244 0 1 JDAF 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 2356310950 XECZDQSVJXQCBA-UIVXYCFUSA-N 467.651 1.416 0 1 JDAF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@]3(O)[C@@H](O)C[C@@]21CO 2356662221 HGFGWMLTAMPSBT-LKWUGVCFSA-N 482.658 1.503 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 61946000 OOPGLCWBUZVAMU-LZJOCLMNSA-N 497.593 1.262 0 3 JDAF Cc1cn([C@H]2C[C@H](O)[C@@H](/C=C/C(=O)NCC(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O 199374465 RUAUCUDMDXGUBZ-LUFAYMDESA-N 461.518 1.998 0 3 JDAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@H](C(C)C)P(=O)(O)O 3794408 WECSUDLXQSZWSU-WFXMLNOXSA-N 457.508 1.633 0 1 JDAF COc1ccc(C(=O)N2CCN(C(=O)Nc3ccccc3)C[C@H]2C(=O)N[C@H]2CCCNC2=O)cc1 25431095 LHDREFPGGKRKHW-SFTDATJTSA-N 479.537 1.449 0 1 JDAF biogenic CC[C@H](Cc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1 26258465 BRBJBKGSGUBGLP-TZMCWYRMSA-N 467.486 1.368 0 1 JDAF C[C@@H](C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)N(C)C(=O)OC(C)(C)C 26288310 UIVHIMCRYDYFPT-BBRMVZONSA-N 473.482 1.556 0 1 JDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)O[C@H](COC(C)=O)C4 28476299 CYLFNPPSAIGLQD-SXBQZSJRSA-N 462.458 1.946 0 1 JDAF CCCn1c(=O)c2[nH]c(C34CCC(C(=O)N(C)CC(=O)OC)(CC3)CC4)nc2n(CCC)c1=O 36124124 BBAIDTHZIBWSIU-UHFFFAOYSA-N 473.574 1.930 0 1 JDAF CSCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C)CC(C)C 36286726 VSKFBIBWZDLGMN-MNEFBYGVSA-N 452.621 1.167 0 1 JDAF CCCCN[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 38601488 QCFXKCIMDGJTBN-HIFDQRORSA-N 462.543 1.439 0 1 JDAF COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 40488585 IMHLBCGJBOLIDR-PATMSBPMSA-N 479.426 1.523 0 1 JDAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)OCCN(CCN)CCO)cs1 82070557 RPRAXXMYRFHBJI-OAHLLOKOSA-N 450.561 1.123 0 1 JDAF O=C(N[C@H]1CCCCNC1=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081182 DICVJXKVZHKRAS-HOTGVXAUSA-N 454.483 1.707 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 95715323 UETCAXGHRMXNPM-IUKKYPGJSA-N 490.564 1.855 0 1 JDAF NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)[C@H](c3ccc(O)cc3)N2C1=O 95785360 PYBAPVCVDBQUEZ-CMOCDZPBSA-N 468.529 1.733 0 1 JDAF CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1C(=O)c1ccccn1 95880036 VWDISJSZDIFDQY-LBVMUVSTSA-N 476.508 1.942 0 1 JDAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(O[C@H](C)C(N)=O)ccc3N2)c(O)c2cccnc21 101854182 GEKLXTGNSSTSCT-CYBMUJFWSA-N 499.549 1.962 0 1 JDAF CN(C)S(=O)(=O)c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1 113089846 AYQXYNGCNHOZLO-HXUWFJFHSA-N 473.530 1.810 0 1 JDAF C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC(F)(F)F)c1 116099037 DTMAEUDOJBCJEZ-GFCCVEGCSA-N 483.440 1.662 0 1 JDAF O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 141072721 HTCSCVWVCUOGIF-CPLUKWAASA-N 466.007 1.785 0 1 JDAF O=C(NCc1ccc(S(=O)(=O)c2cnc(N3CCOCC3)nc2)cn1)c1ccc2nccn2c1 205978467 NLSHXLSLTKPDKG-UHFFFAOYSA-N 479.522 1.119 0 1 JDAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cnccn3)C2)c1 299886247 WWIRTBPCRPJDMC-UZKOGDIHSA-N 456.543 1.808 0 1 JDAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)[C@H](C)O)cc1 586935281 KZAIOAAMYFCRNC-SJCJKPOMSA-N 468.557 1.222 0 1 JDAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(NS(=O)(=O)c4cccc(Cl)c4)CC1)[C@@H](C3)C2 1772635386 NTLMCSJQTUOHOA-REZNSDQESA-N 451.976 1.947 0 1 JDAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(CCN)CC1 1857753252 ACWOWTRNWOHCCC-UHFFFAOYSA-N 475.663 1.532 0 1 JDAF CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 61947206 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CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3cnccn3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95833087 COPCKPWEEBMBII-CSODHUTKSA-N 498.584 1.999 0 1 JDAF O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCN(c2ccccc2)CC1 95864881 YEWIWAWHKFJGFO-ACIOBRDBSA-N 471.579 1.388 0 1 JDAF CCN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN(C)C 95869262 GARLTBHZHPKSLJ-YXPKMTABSA-N 456.562 1.706 0 1 JDAF CN(C)c1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)CO)CC2)c(=O)n4C)cn1 118528354 XQLUKUIXLCBLHW-UHFFFAOYSA-N 461.526 1.567 0 1 JDAF CC1=CC(=O)O[C@@H]1C[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CCC[C@@H]21 238736236 ISZGRWPIETVFDK-HWKBENKDSA-N 494.581 1.370 0 1 JDAF OC[C@H]1O[C@@H](Oc2cc3ccc2Oc2ccc(cc2)CC[C@@H](O)CCCC3)[C@H](O)[C@@H](O)[C@@H]1O 238755277 RATOPNNRPLIJIG-BVLUCXKNSA-N 460.523 1.678 0 1 JDAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1cnc2[nH]cncc1-2 961785957 MTLZWAMMLWLKAX-HJOGWXRNSA-N 498.543 1.691 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4C)C[C@@H]3CO2)c1C 1772654991 STMGYHXHFYPZAR-XLIONFOSSA-N 477.504 1.586 0 1 JDAF COC(=O)C[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)n1cnc2c(N)ncnc21 1857768255 FYOMPHKSPJCPES-JEOJHICDSA-N 469.498 1.975 0 1 JDAF COCCNC(=O)c1cc2c(N3CCOCC3)nc(-c3c[nH]c(=N)cc3C(F)(F)F)nn2c1 1911579807 QBBOLMVTWLAUGD-UHFFFAOYSA-N 465.436 1.435 0 1 JDAF C[C@@H]1O[C@H](Oc2cc3oc(=O)ccc3cc2-c2c(O)ccc3ccc(=O)oc23)[C@H](O)[C@@H](O)[C@@H]1O 2356408019 RTUHGVCDBDVPIC-QFGWEXIOSA-N 468.414 1.478 0 1 JDAF CCNC[C@](O)(CCCCCC[C@H](CC[C@@H]1N[C@H](C)[C@@H](O)C[C@@H]1N1CC=NC1)CNC)CC(=O)O 2356849431 PWMBHLIOYQGWQP-AEFAGOJLSA-N 497.725 1.582 0 1 JDAF CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3[C@@H](CCN3Cc3cn(C)c4ccccc34)N2C)CC1 2356850283 POXNFWBZEADRJG-QFZRFWILSA-N 466.630 1.106 0 1 JDAF COc1ccc(CCNC(=O)CCCn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1OC 4004992 DAEPDFAXSYAPQA-UHFFFAOYSA-N 471.510 1.863 0 3 JDAF O=C(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCc1ccco1 95601594 VDUXUYBQIQVIMM-UFRIGAJXSA-N 492.492 1.387 0 3 JDAF C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1Cc1cccc(F)c1 199233514 WHBCKYHTCHCHAY-JOCHJYFZSA-N 477.514 1.598 0 3 JDAF O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 13820859 NZLUWSOLFYRHOA-UHFFFAOYSA-N 474.583 1.784 0 1 JDAF O=C(N[C@@H]1CCCNC1=O)[C@@H]1CN(C(=O)NC2CCCCC2)CCN1C(=O)NC1CCCCC1 25429705 QYZLPHOBVFHSNG-UXHICEINSA-N 476.622 1.452 0 1 JDAF biogenic N=C(N)NCCC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 34315523 JIKAORMZYVXNRV-ROUUACIJSA-N 493.395 1.568 0 1 JDAF CC(=O)NS(=O)(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]12C 35079705 DWZQTHCPZJQVKK-SLHNCBLASA-N 472.585 1.891 0 1 JDAF CC[C@@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@](O)(CO)[C@@H]12 38336110 NWKWZYXSZTVTRL-PPACZWSSSA-N 476.522 1.889 0 1 JDAF biogenic,in-vitro CCCO[P@@](=O)(OC[C@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl 49020786 RIORHCUGGPKZOH-BEOHJBRQSA-N 496.668 1.383 0 1 JDAF CC(=O)NCSC[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)N1CCCNCC1 82084311 AFFTXHKPVSOLFG-SFHVURJKSA-N 476.628 1.634 0 1 JDAF C[C@@]1(C(=O)Cc2ccc(N)nc2)CCCN1c1nc(Nc2cc(C(N)=O)[nH]n2)c2cccn2n1 96177864 SBXVHADJYAUOFD-QFIPXVFZSA-N 460.502 1.443 0 1 JDAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c(O)c2cccnc21 101056407 ZIPZWNDBGWQOJC-UHFFFAOYSA-N 485.522 1.573 0 1 JDAF COc1ccc(OC)c(/C=c2/s/c(=C3\C(=O)Nc4ccccc43)n(CCN(C)C)c2=O)c1 101744102 SLXXWTFWRHXEHI-FSLJXPDXSA-N 451.548 1.469 0 1 JDAF O=c1c2ncn(C[C@]3(CO)C[C@H]3CO)c2nc2[nH]c(-c3ccc(Br)s3)cn12 101824282 DALBHSZYGXVWEN-XYZCENFISA-N 450.318 1.854 0 1 JDAF CC1(C)Cc2cccc(-c3nc4c(N[C@H]5C[C@H](O)[C@H](COS(N)(=O)=O)C5)ncnc4[nH]3)c2O1 114582962 SPHQBJDPFBNVGT-GUTXKFCHSA-N 474.543 1.505 0 1 JDAF C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5cccnc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 144550887 LOCOAFTWPSEOFN-AUSHCKSDSA-N 482.884 1.829 0 1 JDAF C[C@H](O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C 254093780 RHMPRGRMPQFVCB-IZNYUEENSA-N 498.657 1.326 0 1 JDAF N=C(N)NCCC[C@H](N)C(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 299830979 ZMCMZCLBPMDLQR-QFIPXVFZSA-N 451.619 1.840 0 1 JDAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 586936810 VGPQJVAWBBFISO-UHFFFAOYSA-N 453.484 1.053 0 1 JDAF CC(C)COc1cc2nc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c2cc1Br 587219783 OTWSPOLYETXVAA-RYUDHWBXSA-N 485.335 1.664 0 1 JDAF N[C@@H](Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587222076 XYOKEWPNQCNRDZ-CBAPKCEASA-N 481.225 1.648 0 1 JDAF Cc1ccc2c(c1N)C(=O)c1ccccc1[C@@]21c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226895 YKODQMKGSVVZND-DGUDUIIESA-N 453.502 1.895 0 1 JDAF Cn1nc(-c2ccc(F)cc2)cc1C(=O)N[C@H](CO)c1ccc(S(=O)(=O)CC(=O)O)cc1 1857601482 DAVTXUXSQLVENA-GOSISDBHSA-N 461.471 1.548 0 1 JDAF O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)Nc1ccncn1 29464139 GFCOASLPAVORJU-UHFFFAOYSA-N 465.944 1.816 0 1 JDAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccccc4C(=O)O)CO[C@@H]32)cc1 36366144 WOLVEQDLPRBIDY-MTQWCTHYSA-N 464.482 1.242 0 1 JDAF biogenic CCN(CC)CC(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@H]2CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@]213 49762067 ZJGIVXSZFRPWGE-LOGPOTQBSA-N 459.539 1.606 0 1 JDAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 82214194 LIKYJSGAHHMQPJ-GOTSBHOMSA-N 499.564 1.606 0 1 JDAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cnccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95681010 YGSZJNHATBNAGZ-JKSBSHDWSA-N 499.568 1.708 0 1 JDAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)C 95848519 DOIVIOAIWIHZNG-YYDVJCTNSA-N 476.618 1.058 0 1 JDAF CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@H]21 95887183 WWAGOAOIMIOBRQ-HUUMMWPTSA-N 488.629 1.496 0 1 JDAF COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1 95901548 GQLDDSCVBIFPRR-PZMSFCMUSA-N 476.551 1.635 0 1 JDAF COc1ncc(-c2ccc3nc(NCC(N)=O)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1 96921863 NKFBDFWZPCTYSY-UHFFFAOYSA-N 471.474 1.637 0 1 JDAF COC(=O)N1c2c(OC)cccc2[C@@]23CCN4[C@@H]5C[C@@H](OC)[C@]6(CC[C@]12[C@](O)(C(=O)OC)[C@H]6O5)[C@H]43 101691869 UYCLHXRXVKWWPD-LWNBEBGRSA-N 486.521 1.174 0 1 JDAF C[C@@H](O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C 119296783 MMAFNNBLJJXUCU-VQQBVAITSA-N 496.641 1.102 0 1 JDAF in-man CC(=O)O[C@H]1C[C@]2(C)[C@H]3[C@@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C[C@H]1O 255204712 CXNYADIRHYEVFV-ISMLWGCGSA-N 490.549 1.048 0 1 JDAF CC1=C(c2ccc3nc(-c4nc(O)nc(O)c4I)[nH]c3c2)NNC(=O)C1 587181802 DLFKNWWWTZMXTJ-UHFFFAOYSA-N 464.223 1.791 0 1 JDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](C(=O)O)Nc3c2c(=O)n(C)c(=O)n3C)N1 587796625 QMWJPIRKFXFWGN-VVTDQHDMSA-N 467.295 1.032 0 1 JDAF NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 1857556037 LIFFVXSABFZGIC-SIKLNZKXSA-N 460.538 1.238 0 1 JDAF COc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(CC(=O)Nc2ccc(O)c(C(=O)O)c2)C1=O 1857754153 GUQQYJLBAPYBOT-CYBMUJFWSA-N 475.885 1.508 0 1 JDAF Nc1nc(N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12 1911581979 UKAIQCQVGWACLI-UHFFFAOYSA-N 457.541 1.903 0 1 JDAF CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3CC[C@@](C)([C@H](O)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC3=CC[C@@H]12 2356653752 JPFSFWZXKOQFLE-FJDUJPQRSA-N 484.630 1.104 0 1 JDAF COc1cccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 61945548 GEARZFJDEYGDIT-PWHSHALESA-N 459.591 1.943 0 3 JDAF COC(=O)[C@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(Cl)cc2)nn1 96019790 SFQPXEGRQADATO-GOSISDBHSA-N 453.952 1.131 0 3 JDAF C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1C1CCCCCC1 199233809 NYLKRZQDSCQVTC-JOCHJYFZSA-N 465.572 1.982 0 3 JDAF O=C1CN(c2ccc(Cl)cc2)C(=O)CN1NCNN1CC(=O)N(c2ccc(Cl)cc2)CC1=O 1635875 GUYMEWFEHBCVTD-UHFFFAOYSA-N 491.335 1.011 0 1 JDAF O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(OC(=O)c2ccccc2)cc1 13860417 YOLUAAAQXFDLAC-UHFFFAOYSA-N 493.541 1.934 0 1 JDAF CC(C)[C@@H]1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)[C@H](C)N[C@H]32)n2c1nc1ccccc1c2=O 15216237 KGYYECCJAXZXMH-GNXNSZJDSA-N 473.533 1.707 0 1 JDAF 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 25174209 XVAYDEGDMRNOEK-JAXLGGSGSA-N 482.585 1.324 0 1 JDAF biogenic CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCc1c[nH]cn1 26656089 CWQIVKZLBLXURD-QKNQBKEWSA-N 458.625 1.239 0 1 JDAF COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C)cc1 27410007 PCVKMWBHMRDXJU-YAASVOGQSA-N 479.426 1.962 0 1 JDAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CN(S(C)(=O)=O)C1 95796235 RAQOAUPORXYHHF-GOSISDBHSA-N 456.524 1.274 0 1 JDAF COc1ccc(CN(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95818513 DSHXGOUIOHRIOZ-YDHSSHFGSA-N 459.591 1.943 0 1 JDAF Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C 95857608 NGTZGERAXWJDKM-MDOVXXIYSA-N 494.614 1.898 0 1 JDAF CCN(CC)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 142101299 JOOVJIAHUIUCRC-VGTOOOLASA-N 459.478 1.704 0 1 JDAF COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1 146072572 FABFRUCJYWXBDL-SFHVURJKSA-N 497.620 1.470 0 1 JDAF CC(C)(O)CNc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1 168733002 VSCBPDYZLUVMLD-ZDUSSCGKSA-N 460.564 1.434 0 1 JDAF C[C@H]1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1C3 255207225 DOTHAVMHLCPEIT-AQQNPHSXSA-N 496.597 1.094 0 1 JDAF CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 299825512 LCOPIDQZWOTGDV-SFHVURJKSA-N 470.592 1.192 0 1 JDAF CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@H]([C@@]3(C)c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)C[C@]12O 963216415 CPGCNWPSXYPMOS-CKOZYXJHSA-N 470.614 1.957 0 1 JDAF COC(=O)[C@@]1(Cc2ccc(O)c(C[C@@H](O)C(C)(C)O)c2)OC(=O)C(OC)=C1c1ccc(O)cc1 1857647770 DOBNLAOKYKLRPS-CLOONOSVSA-N 472.490 1.841 0 1 JDAF O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nc2c1 61926749 WPBCCTKKKOFQEV-BRSBDYLESA-N 451.401 1.666 0 3 JDAF NS(=O)(=O)c1cc(NCCNC[C@H](O)COc2cccc3c2CCC(=O)N3)ccc1Cl 13861216 ZKQKHLMBOILRNV-AWEZNQCLSA-N 468.963 1.314 0 1 JDAF CC[C@H](C)CCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](C(C)C)C(=O)N1 13907718 BCORRXOGBNOQQU-SRYPRDQNSA-N 481.682 1.742 0 1 JDAF biogenic O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(C3CCNCC3)sc2s1 26477668 UBYQAAFWURXABG-HNNXBMFYSA-N 494.620 1.986 0 1 JDAF CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCc1c[nH]cn1 26650492 CWQIVKZLBLXURD-IRFCIJBXSA-N 458.625 1.239 0 1 JDAF CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)C(=O)O 26835068 NETWGENZKBHHIR-XGRCMKMKSA-N 453.539 1.682 0 1 JDAF Cc1ccc(N[C@]23c4cc(C)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@@H]2[C@H](O)CO[C@@H]23)cc1 28354763 FHYZALURKZESRF-OZTXUJNJSA-N 466.534 1.461 0 1 JDAF COC(=O)c1ccc(CC(Cc2ccc(NS(=O)(=O)O)cc2)(C(=O)OC)C(=O)OC)cc1 36179140 DCKLNPRUPYSHTG-UHFFFAOYSA-N 465.480 1.806 0 1 JDAF CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@H](C(N)=O)CN3)[C@@H]2SC1 40465936 IZALNCRKQPVXHH-IXFSTUDKSA-N 491.573 1.280 0 1 JDAF Nc1nc(NCC2c3ccccc3-c3ccccc32)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49125150 GEPIZLZKSWYIRT-CFKGEZKQSA-N 460.494 1.244 0 1 JDAF COc1cccc(C(F)(F)F)c1CN1C(=O)CC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(N)=O 68247486 JLNLCZLWFILKEW-QZTJIDSGSA-N 491.466 1.987 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(C3=CCCC3)cc2C1=O 95699603 LHFSHOQFEKXBEF-SELNLUPBSA-N 486.613 1.660 0 1 JDAF CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 95899662 QKKJQRMYAUQGIB-AYEZKCMBSA-N 473.570 1.210 0 1 JDAF C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5ccccn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 145730863 MKOJIEZWXQUCNS-AUSHCKSDSA-N 482.884 1.829 0 1 JDAF C[C@]12Cc3cc4c(O)nc(O)nc4nc3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@@H]12 587560990 LMNLTIQCUQJHRP-SLEKQABJSA-N 481.549 1.739 0 1 JDAF CC(C)CCc1ccc2[nH]c(CO)c(OC(=O)[C@@H]3O[C@](O)(C4(O)CCCC4)[C@H](O)[C@H]3O)c2c1 2356293293 FWXFSIFMZMSGNB-WTMJVXIESA-N 463.527 1.269 0 1 JDAF CCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@H]1O 2356326730 YRNJCJVWYIMZEE-WAWQUYLISA-N 450.488 1.493 0 1 JDAF CO[C@@H]1C=CC=CC[C@@H](O)Cc2nc(co2)C(=O)N[C@H]2CSC(=CC[C@@H](C)OC2=O)C(=O)NC1 2356409805 STLPNGVDKAKPSA-KONPQCLYSA-N 491.566 1.276 0 1 JDAF CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@@H]3C)[C@@]1(C)CO 2356492210 YGTBILOZAUNTQT-PZDACSMCSA-N 488.577 1.876 0 1 JDAF Cc1ccc(CN2CC[C@@H]3[C@@H]2C(=O)NC[C@@H](CCC(=O)N2CCN(C4=CC=C[CH]N4)CC2)N3C)cc1 2356837439 WYJPDBMOLXKARM-FKCDAAJZSA-N 491.660 1.455 0 1 JDAF CN1[C@H]2CCN(C3CCOCC3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCN(c2ccccc2)CC1 2356848709 PHTGYMKJOFNAMS-GIFXNVAJSA-N 469.630 1.168 0 1 JDAF O=C(CN(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1 32303479 TVUQEFPJFGSXJE-UHFFFAOYSA-N 473.553 1.089 0 3 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCc2cnnn2CCCC1=O 61945661 OOPGLCWBUZVAMU-LLGFUMIMSA-N 497.593 1.262 0 3 JDAF CC(=O)OC[C@@H]1O[C@@H](N2C(=O)N=C(O)[C@H]3C=C4CCCCC4=C[C@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5922716 XPDDKNZTDVIEIA-HFAGFVSNSA-N 476.482 1.955 0 1 JDAF CC(=O)O[C@@H]1[C@H](Oc2cc(O)c3c(c2)Cc2cc(C)cc(O)c2C3=O)O[C@H](C)[C@@H](O)[C@@H]1OC(C)=O 14760759 DARHCWIFQPMQTB-CNWSVUQGSA-N 486.473 1.889 0 1 JDAF biogenic NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1 26993817 SSRGVOQTJFTXDY-PMACEKPBSA-N 469.519 1.174 0 1 JDAF Cc1cc(OC[C@H]2CN(c3cc(F)c(C4=CCN(C(=O)[C@@H](O)CO)CC4)c(F)c3)C(=O)O2)on1 27421975 NOJKVWKAKLSWID-QAPCUYQASA-N 479.436 1.634 0 1 JDAF CC(C)CCNC(=O)CNC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C 40520636 TZZAKFIUSWUKPG-YOSAUDMPSA-N 484.682 1.734 0 1 JDAF Cc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ncccn3)CC2)cc1 43527479 MOVWBYOUWRUQNU-BHIFYINESA-N 470.643 1.596 0 1 JDAF biogenic CCOC(=O)CCc1cc2ccoc2c(OC2CCCCC2)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 85567368 QZKHFJYCYJKECK-VGKUOYCKSA-N 494.537 1.819 0 1 JDAF biogenic,in-vitro C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccccc1C(=O)O 95810152 RPJWUJIMZSYYNK-SVMVAKDDSA-N 473.574 1.633 0 1 JDAF COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)O)N(C(=O)c3cccnc3)[C@@H]21 95879569 OZHCPUCUNXFEJA-HXHBTQRASA-N 461.474 1.808 0 1 JDAF O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cc2cc(F)ccc2[nH]1 211940844 JQFKXYXMMOSDIS-UHFFFAOYSA-N 450.518 1.856 0 1 JDAF CC[C@H](C)CC(=O)O[C@H]1OC=C(CO)[C@@H]2C[C@@H](O)[C@@](O)(COC(=O)/C=C/c3ccc(O)cc3)[C@H]12 238765640 RYYMDCNLERUECM-YEYGRHMPSA-N 476.522 1.889 0 1 JDAF CC[C@H](C)[C@H](NC(=O)CCc1ccc(O)cc1)C(=O)N1CCN(CCOC(=O)[C@H]2CCCN2)CC1 253690923 ODDZDPVYCGVHFS-KWOQKUFVSA-N 488.629 1.295 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2ccc(C(C)=O)cc2[nH]1 587224003 LMCDPPYMEOIFTH-MNVSYLFESA-N 486.573 1.259 0 1 JDAF COC1=CN(CC(=O)O)C(CO)=C[C@@]12c1cc(OC)c(OC)cc1CCN2C(=O)c1ccccc1N 963144791 VDZRCHBNQXBSRZ-AREMUKBSSA-N 495.532 1.944 0 1 JDAF CC(=C[C@H](C)Cc1ccccc1)CC[C@@]12C[C@H](O)[C@@](C(=O)O)(O1)[C@](O)(C(=O)O)[C@@H](C(=O)O)O2 2356531140 ZRXQCQNNNZXCOQ-KYPACHLZSA-N 464.467 1.192 0 1 JDAF O=C(NCc1ccccc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(-n4cccn4)cc3)[C@H]12 2356852669 QSBCFKGQFNGVFR-YHINDDMVSA-N 463.563 1.362 0 1 JDAF CC(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C 13557400 JWZYNSHFMIKZRR-FHWLQOOXSA-N 463.531 1.104 0 1 JDAF CS(=O)(=O)Nc1ccc(C[C@@H]2NC(=O)N(CCc3ccc4[nH]cc(CCN)c4c3)C2=O)cc1 13603527 GMECVPUOVDTBIV-NRFANRHFSA-N 469.567 1.746 0 1 JDAF Cn1c([C@@H]2COCCN2C(=O)OC(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 14979338 ZUUXMVZRRTYKLW-HNNXBMFYSA-N 462.478 1.863 0 1 JDAF O=C(O)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1cccnc1 26733237 IJIQSYZFWKZVHL-APWZRJJASA-N 450.499 1.528 0 1 JDAF C[C@@H](C(=O)N1CCN(CCCSc2ccccc2)CC1)n1cnc2c1c(=O)n(C)c(=O)n2C 27720878 OVAFOBRNGFNGOH-KRWDZBQOSA-N 470.599 1.321 0 1 JDAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@](C)(/C=C/C3=CC(=O)O[C@H]3O)[C@H](C(=O)O)CC[C@]21C 35086372 JLLALLSXASKWMT-JZVJNQHDSA-N 464.467 1.161 0 1 JDAF NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O 39811993 YRHRGNUAXGUPTO-PMVMPFDFSA-N 479.581 1.464 0 1 JDAF biogenic O=C([C@@H]1C[C@H](n2cc(CN3CCNCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1 95579227 ZSJCNAYNTHHHOM-ZEQRLZLVSA-N 479.629 1.471 0 1 JDAF CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95708492 GEDSVHBKPXUVGW-FTRWYGJKSA-N 462.572 1.781 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 95708803 AXTCODBOQUURTG-LBTNJELSSA-N 484.391 1.949 0 1 JDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 95887158 VWRSVZSWDSMGOW-MYGLTJDJSA-N 457.502 1.677 0 1 JDAF O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccc(F)cc1 95905551 OYOGOXMRDVBHOU-QRQLOZEOSA-N 468.551 1.456 0 1 JDAF Cn1cnc2cc(-c3ccc(NCCN4CCOCC4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O 115626387 PATYZFYVLIOMQU-UHFFFAOYSA-N 498.609 1.717 0 1 JDAF CO[C@@H]1[C@@H](CO)O[C@@H](OC[C@]2(C)CCC[C@]3(C)[C@@H]2CC[C@@]24C[C@@H](CC[C@H]23)[C@](O)(CO)C4)[C@H](O)[C@H]1O 255273157 VKJDYXCAVKUJHY-NHFYVGJXSA-N 498.657 1.593 0 1 JDAF Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=c3ccn(Cc4ccccc4)cc3)[C@H]2SC1 377591696 MZRVUZHPHNYXTK-YLJYHZDGSA-N 495.590 1.375 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CN2)c1C 473179386 IIZMZERPGJMMLW-SFGWALBWSA-N 487.543 1.943 0 1 JDAF [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c(F)cc1OC 1772613820 ZFURFZVPVCKALB-KKSFZXQISA-N 478.488 1.583 0 1 JDAF O=[N+]([O-])OCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 1857768322 YNBLGAIFNAPXFU-ADAARDCZSA-N 469.874 1.033 0 1 JDAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)COCC(=O)O)[C@@H]2C(=O)N3)cc1 2356298424 BWPISALZIPRRPR-NZQKXSOJSA-N 479.489 1.618 0 1 JDAF CC(C)(C)NC[C@H](COc1ccccc1C1=CCCC1)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356659598 KQTVTDLKTVBXRO-FUICWWHDSA-N 465.543 1.298 0 1 JDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(C[n+]4ccc(N5CCOCC5)cc4)cc3)C[C@H]12 3788725 MEJMJRBBNWUALN-NPFVIJTESA-O 450.515 1.266 0 1 JDAF C=CCO[C@@H]1CCN(C(=O)c2cc(C)nn2C)[C@H](C(=O)N[C@@H](Cc2cccs2)C(N)=O)C1 3839730 ZRVLDDXKYYVMAL-NJAFHUGGSA-N 459.572 1.179 0 1 JDAF biogenic COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(C)(=O)=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 13560677 IANGIPPKGSXDAP-LGWHJFRWSA-N 477.491 1.663 0 1 JDAF CSC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15958542 SDWVSIFDQKGCHO-MOPGFXCFSA-N 466.519 1.887 0 1 JDAF biogenic 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C=C1C[C@H](O)[C@@H]2[C@H](CN3CCN(C(=O)c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@@H](C)C(=O)C[C@@H]12 299873619 ABYOVRVTGXDYTC-UYYCPYEFSA-N 452.551 1.764 0 1 JDAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)[C@@H]2CC2(F)F)C1 1772602948 CEGWJEMPGZIQBS-AOMKIAJQSA-N 486.527 1.361 0 1 JDAF Cc1c(C(=O)N2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)cnn1-c1nc(=O)c2cccn2[nH]1 1857582931 SVRUYQVZKCXTMO-PBHICJAKSA-N 453.503 1.598 0 1 JDAF 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 1857597855 GNMYZMZOACOUID-RNDRUXQOSA-N 452.500 1.244 0 1 JDAF COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(Cc4cccc(OC)c4)C3)C2=O)cc1 2356369222 DBEBPBDHNIRUEN-UNMCSNQZSA-N 479.533 1.040 0 1 JDAF COC[C@@H]1O[C@H](O[C@@H]2OC(=O)C(c3ccccc3)=C2Cc2ccccc2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O 2356755220 QPQKEGWINPFRJI-SQKGDCJDSA-N 483.517 1.180 0 1 JDAF COC(=O)[C@@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 96019765 ROLGJHZHVKSNNB-FQEVSTJZSA-N 465.551 1.397 0 3 JDAF 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0 1 JDAF CC(C)Oc1ccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)cc1 1857592169 QYOLGTLFDIVFPT-RRFJBIMHSA-N 496.571 1.215 0 1 JDAF CC(=O)N1CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 1857763704 LIYJCNDTFMBOAZ-UHFFFAOYSA-N 453.518 1.737 0 1 JDAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ncccn3)CC2)cc1 2356311967 NXCRTYARALIGRE-NJYVYQBISA-N 486.642 1.296 0 1 JDAF C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1ccccc1 9961211 MKGOOJCDIYMMAB-DNVCBOLYSA-N 470.551 1.268 0 3 JDAF CN(C)c1ccc(C(C2=C(O)N3CCS[C@@H]3NC2=O)C2=C(O)N3CCS[C@@H]3NC2=O)cc1 4030285 NHONDIMJUMZTRF-NHCUHLMSSA-N 475.596 1.300 0 1 JDAF CCCCCN[C@H]1CC(=O)O[C@H]1[C@@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 27989364 WTQDBMGOLXKXQG-XVWOVUINSA-N 476.570 1.829 0 1 JDAF COc1cc(N)c(Cl)cc1C(=O)NC[C@H](O)CN1CCC(CN2CCC(N)CC2)CC1 28087332 OBUSLIOIEHVVHC-KRWDZBQOSA-N 454.015 1.157 0 1 JDAF CC[C@@H](C)C[C@@H]1C(=O)O[C@@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1O 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O=C(Cn1cc(C(F)(F)F)nn1)Nc1cc(C(=O)c2cn(CCO)c3ccncc23)ccn1 1772603495 NSZGYNDONIRYER-UHFFFAOYSA-N 459.388 1.904 0 1 JDAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ccccc4C(F)(F)F)[C@H](O)[C@H]3O2)cn1 2356730230 PLHFWPUNYVVPOI-WJLOEWIOSA-N 468.476 1.521 0 1 JDAF CCOC(=O)[C@@H]1C(C(=O)OC)=C(C(=O)OC)c2ccccc2N1S(=O)(=O)C(F)(F)F 13814183 WHEBWUJCFYVKAK-ZDUSSCGKSA-N 451.375 1.388 0 3 JDAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CN(C(C)=O)CCN1C(=O)NC(C)C 25421735 KVKPIBSJIIFKEC-PMACEKPBSA-N 457.531 1.019 0 1 JDAF biogenic COc1cccc(C(=O)N[C@H]2[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)O[C@H](CO)[C@@H]2O)c1 27547245 GWYYNIONMVSSCP-KNPBPUNLSA-N 490.520 1.496 0 1 JDAF CC(C)C[C@H](CS(=O)(=O)CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 28014488 VOGIMAGVXWTTGS-MSOLQXFVSA-N 454.545 1.818 0 1 JDAF COc1ccccc1-n1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2c1=O 28640984 IZNWKRDYIPAKNS-UHFFFAOYSA-N 451.527 1.055 0 1 JDAF O=C(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O)c1nn(Cc2cc(Cl)cc(Cl)c2)c2ccccc12 29126918 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CCOCC[C@]1(Oc2ccc(Oc3ccc(-n4cccn4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101007144 LZYKHUZBVFGWCA-HYBUGGRVSA-N 464.478 1.762 0 1 JDAF C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC(F)F)c1 116100448 AQPICWJFXMUEKT-GFCCVEGCSA-N 465.450 1.364 0 1 JDAF CN1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)[C@H](C(N)=O)C1 142531904 BBOCRFBJZWHFGM-IBGZPJMESA-N 450.474 1.780 0 1 JDAF CN(C)C(=O)Cn1c(=O)c(C(=O)NC2(CO)CCCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21 150277461 FXOSOEDOGWALNW-UHFFFAOYSA-N 496.539 1.955 0 1 JDAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1 586940590 YAEQQLOPQGOJSC-INIZCTEOSA-N 477.568 1.161 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)c1F 1772622181 OHKJMUUGANKXNU-LPHOPBHVSA-N 466.452 1.713 0 1 JDAF COC(=O)[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)C1 206493017 DDOJORRBEFZXQG-INIZCTEOSA-N 454.545 1.516 0 3 JDAF Nc1nc(NCC(c2ccccc2)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13823870 QFNGBWQFRSJJRO-ZDXOVATRSA-N 462.510 1.264 0 1 JDAF C[C@H](CC1=Nc2c(nc(N)[nH]c2=O)NC1)Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 28260700 BLLHPJWVVWYMOU-NHYWBVRUSA-N 470.486 1.167 0 1 JDAF CCCOCCn1c(=O)nc(N2CCC(C(=O)O)CC2)c2nnc(-c3ccc(OC)nc3)cc21 73142416 IZDKEBPQHQIQMP-UHFFFAOYSA-N 468.514 1.985 0 1 JDAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95848860 STAOVCLIRAPWPM-VPZZIHKRSA-N 466.560 1.532 0 1 JDAF CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]21 95887175 WWAGOAOIMIOBRQ-QOXFPCGXSA-N 488.629 1.496 0 1 JDAF CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@@H]21 95887179 WWAGOAOIMIOBRQ-VHJOFQCFSA-N 488.629 1.496 0 1 JDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 95892039 KPFLWRSXWCRGEA-CUWPLCDZSA-N 476.574 1.110 0 1 JDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2 95892159 JISHMUWWMLDANK-WPYKKVEZSA-N 496.564 1.796 0 1 JDAF 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CC[C@]1(c2nccn2C)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O 961947004 DGZCYKYSLDQIMH-VMODYCNZSA-N 489.576 1.765 0 1 JDAF COc1cc2nc(N3CCC[C@H](NC(=O)[C@H]4COc5ccccc5O4)C3)[nH]c(=N)c2cc1OC 1857629507 LCYPGGDZOSRDEW-LHSJRXKWSA-N 465.510 1.985 0 1 JDAF N[C@H](C(=O)N1CCC[C@@H]1C(=O)N1CC[C@H]2CCN(S(=O)(=O)c3ccccc3)C[C@@H]21)c1ccccc1 199359813 YZOYUZZNEXZGGN-JFTIXFDTSA-N 496.633 1.989 0 3 JDAF COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NCCc1c[nH]cn1)=NO2 13308551 MDUQIEXQKMPARD-ZFWWWQNUSA-N 476.125 1.490 0 1 JDAF biogenic,in-vivo C[C@@H]1C[C@@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@@H](O)[C@@H]1O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 26672538 OZYQBWZSASTTJH-ICBWYFARSA-N 475.542 1.171 0 1 JDAF Cn1c(=O)c2c(ncn2CCCN2CCN(CCCOc3ccc(Cl)cc3)CC2)n(C)c1=O 27719887 PCNHHLHQUFZTSV-UHFFFAOYSA-N 474.993 1.564 0 1 JDAF CC(C)Oc1ccc2c(c1)[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CCC2 36272097 GYVDRITUWHYJRF-UWUVKRECSA-N 455.515 1.715 0 1 JDAF 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475.523 1.776 0 1 JDAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4(=O)=O)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F 653663060 OPVNPSJUVWGRHJ-AGIUHOORSA-N 470.477 1.646 0 1 JDAF Cc1c(C(=O)N2C[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857591132 OXJPQWUXCKRFOY-GJZGRUSLSA-N 453.503 1.456 0 1 JDAF COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c1 263590399 YGXHMXDQSBFYPZ-UYAOXDASSA-N 495.598 1.097 0 3 JDAF NC(=O)c1nnn([C@@H]2CCN3C(=O)c4cc(-c5ccccc5F)ccc4NC(=O)[C@@H]3C2)c1C(N)=O 25195667 SACWBRLHFDNZMT-PXAZEXFGSA-N 477.456 1.080 0 1 JDAF biogenic CC(CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1 49000127 CTKGLULWNDCXGV-XLRKYUMYSA-N 461.522 1.856 0 1 JDAF CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(Cn4c(=O)n5c6c(cccc64)NC(=O)C5)nc3cc1C2 49087612 NIDRSUIUJBMPLL-VWLOTQADSA-N 468.473 1.371 0 1 JDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Nc4ccccc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O 49792963 VHVQQYRDXYGYSZ-IFPLKCGESA-N 457.914 1.979 0 1 JDAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C 72179142 WEDBUGQXVOOKOK-UFYCRDLUSA-N 488.585 1.432 0 1 JDAF COC(=O)Cn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82208984 FSWRWPAYGKHNDD-IBGZPJMESA-N 463.494 1.768 0 1 JDAF COc1cc(N[C@H](C)CCCNC(=O)[C@H](CCCN)NC(=O)[C@@H](N)CCCN)c2ncccc2c1 84619865 NLMURFAGFVSNCM-QMMLZNLJSA-N 487.649 1.230 0 1 JDAF COCC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95727186 DVWROAQAJVOZJI-JXXFODFXSA-N 478.571 1.017 0 1 JDAF COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccncn4)CC[C@@H]32)cc1 95886120 ZEAXHMJURBSOQH-PSWRPDDJSA-N 485.541 1.333 0 1 JDAF COC(=O)c1[nH]c(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1C 110902108 JHDVNPDQDMIBDF-UYAOXDASSA-N 468.510 1.097 0 1 JDAF NCCCNCCCCNCCCNCCCNCCCNC(=O)Cc1cc2c(O)cccc2[nH]1 238746198 MMVXKJNBSKQZBA-UHFFFAOYSA-N 489.709 1.190 0 1 JDAF O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCCN1CCN(CCCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1 1772600330 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1.622 0 1 JDAF O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CCOCC1 73142060 LZUUBMAKUQQJKU-IBGZPJMESA-N 465.959 1.621 0 1 JDAF Cc1c(NCc2nnc(Nc3ccc(S(N)(=O)=O)cc3)o2)c(=O)n(-c2ccccc2)n1C 73222927 BOJZPQBLBWFRGF-UHFFFAOYSA-N 455.500 1.871 0 1 JDAF COc1cccc(CNc2c3n(c(=O)n(CCN4CCOCC4)c2=O)[C@H](c2ccccc2)CN3)c1 82208671 ZCUPGJIQAQUUKX-QFIPXVFZSA-N 477.565 1.978 0 1 JDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cnccn1)CC31CN(C(=O)c2ccncc2)C1 95662016 DRRYURGYVORGSZ-JOCHJYFZSA-N 498.543 1.955 0 1 JDAF COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2CO)c1 95675374 RCCDRCNDPSXTFI-NRSPTQNISA-N 464.515 1.504 0 1 JDAF COCC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95728610 OMUONMSMYMIZMO-XEZPLFJOSA-N 479.393 1.323 0 1 JDAF CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)C[C@H]12 100779101 HQKQACOUFFEUAD-PBKBJRMSSA-N 484.501 1.908 0 1 JDAF endogenous,in-man C[C@H](O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O 149066020 KKDNFRLOMQTWSZ-ZDUSSCGKSA-N 456.474 1.031 0 1 JDAF CC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@@H]3C=C4CCCCC4=C[C@@H]32)[C@H](OC(C)=O)[C@H]1OC(C)=O 254081163 XPDDKNZTDVIEIA-SFWVMEGXSA-N 476.482 1.115 0 1 JDAF CC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 299815219 GLGPOUSKXSNBBO-XFAVBEGDSA-N 496.641 1.534 0 1 JDAF COC(=O)c1cc(Br)c2[nH]c(-c3cccc(S(=O)(=O)NCC(N)=O)c3)nc2c1 586936160 NQHWMPHZHUJMKL-UHFFFAOYSA-N 467.301 1.543 0 1 JDAF CN(C)[C@@H]1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O 1857746285 NTLRPRCXUKVICS-FQEVSTJZSA-N 454.490 1.716 0 1 JDAF CC(=O)O[C@@H]1C[C@H]2[C@H](O)C=C3C[C@@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@H](OC(C)=O)C[C@H]3O 2356458840 UKGACUYMCUJTGU-VBRQGOLQSA-N 450.528 1.604 0 1 JDAF CC(=O)O[C@H]1C[C@]2(C)[C@H]3[C@@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C[C@H]1O 2356586523 CXNYADIRHYEVFV-VYEIJVTLSA-N 490.549 1.048 0 1 JDAF CC=C(C)C(=O)O[C@H]1[C@@H](OC(=O)C(C)=C(C)C)[C@H](O)[C@@H](OC(=O)C(C)=C(C)C)[C@@H](O)[C@H]1O 2356653354 CODOKZBNNDDEFR-BIEDPOGDSA-N 454.516 1.497 0 1 JDAF COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@@H](CCC(=O)NCc2cccnc2)N3C)cc1 2356836456 LASSUXZRPXFCIW-BKULYWANSA-N 451.571 1.560 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc2cn(nn2)CCCC1=O 100210031 HYLLQKBLPQWSSO-WWMYMODYSA-N 497.593 1.262 0 3 JDAF CCCCCNC(=O)[C@@H](CCc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O 13472214 XKCDBGVIQQCVTI-MRXNPFEDSA-N 466.487 1.192 0 1 JDAF C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15959206 ZLAZNVPHQKUBBK-PJSUUKDQSA-N 491.504 1.049 0 1 JDAF biogenic COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccc(C(C)=O)cc5O4)CC3)nc(N)c2cc1OC 27651574 MQOYDXBZVVBTKL-JOCHJYFZSA-N 493.520 1.920 0 1 JDAF COc1ccc(OC)c(C[C@@H]2CNC(=O)CN(S(=O)(=O)c3ccc(Cl)cc3)C2=O)c1 28894384 DKXFJTJXXBENIH-CQSZACIVSA-N 452.916 1.863 0 1 JDAF CNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]2OC(=O)C[C@H]12 49792916 BEBFKCHODJKWSQ-XBQLXHJASA-N 466.458 1.228 0 1 JDAF CCOC(=O)c1cn(C2CC2)c2nc(NCc3cn(Cc4cnc(N)nc4N)nn3)c(F)cc2c1=O 84615797 RFHWCYKMDGEZIO-UHFFFAOYSA-N 494.491 1.254 0 1 JDAF COc1ccc(Nc2ncc(CN3CCS(=O)(=O)CC3)cc2-c2nc(C)nc(N)n2)cn1 95552609 NYHQXLSMSMLVGN-UHFFFAOYSA-N 456.532 1.202 0 1 JDAF COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1 95677099 AOROBJTWHRZKJU-HMXCVIKNSA-N 463.556 1.026 0 1 JDAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN(C)C)O3)cc1 95713074 FLSCKOCSPLPUHM-BSRJHKFKSA-N 484.597 1.997 0 1 JDAF O=C1CN(S(=O)(=O)c2ccccc2)C[C@@H]2[C@@H](c3ccc(Br)cc3)[C@H](CO)N12 95869626 JUFVPHIOHUUKFF-ZIFCJYIRSA-N 451.342 1.809 0 1 JDAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1 95886003 PKVOTGPMOVCIKP-TYFWRSTJSA-N 490.578 1.913 0 1 JDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 95887159 VWRSVZSWDSMGOW-MBDNFAEBSA-N 457.502 1.677 0 1 JDAF O=S(=O)(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO)c1ccccc1 95906777 GUQMEAJIVBGVRY-AYOQOUSVSA-N 489.015 1.895 0 1 JDAF COC(=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@H]21 142631066 SJOUJTWBOFHFPJ-BOGKBMIDSA-N 493.597 1.497 0 1 JDAF CCN1C[C@]2(CO)CC[C@H](OC)[C@]34[C@@H]1[C@H]([C@@H](OC)[C@@H]23)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@@H]4[C@H]1[C@H]2OC 169298132 VBOMZXYQMCEYLU-ISNPMLDRSA-N 451.604 1.156 0 1 JDAF CO[C@H](CN1CCN(C(=O)Cc2ccc(-n3cnnn3)nc2)CC1)c1ccc2c(c1C)COC2=O 203857980 ISRDPDAMWUGJKM-OAQYLSRUSA-N 477.525 1.111 0 1 JDAF CC[C@H](C)CC(=O)O[C@H]1OC=C(CO)[C@@H]2C[C@@H](OC(=O)/C=C\c3ccc(O)cc3)[C@@](O)(CO)[C@H]12 238733611 NWKWZYXSZTVTRL-XOWZSUCLSA-N 476.522 1.889 0 1 JDAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586929938 JPHQVPMXECBWPL-UHFFFAOYSA-N 466.541 1.119 0 1 JDAF CN(C)S(=O)(=O)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1 587182281 DFWNUVSKGUOXSN-UHFFFAOYSA-N 461.241 1.286 0 1 JDAF [C-]#[N+]c1ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)cc1OC 1772644814 YERTXUWVBDRVGJ-WIYYLYMNSA-N 460.498 1.443 0 1 JDAF NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 1772647904 FQOUYXBNJRDJAZ-UHFFFAOYSA-N 461.544 1.002 0 1 JDAF CS(=O)(=O)N1CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 1857753188 GYROBEFCNYEQGH-UHFFFAOYSA-N 489.573 1.150 0 1 JDAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3[C@@H](CCN3Cc3ccccc3)N2C)CC1 2356301205 XTBFVTURZGXKLG-MQSCRBSSSA-N 456.587 1.252 0 1 JDAF C[C@@H](CO)CCC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356494865 VHACFTUFOBCYNP-FGSKLPCJSA-N 484.674 1.439 0 1 JDAF CC[C@H](C)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3[C@H](C)C[C@H](C)[C@H](O)[C@]3(C)[C@H]3[C@@]24CO[C@@]3(O)[C@H](O)[C@H](C)[C@H]14 2356495916 KIYPWLCSVACGST-YHPQWGIVSA-N 480.598 1.881 0 1 JDAF CC(=O)O[C@@H]1[C@@H]2[C@](C)(O)CC[C@@H](O)[C@]2(C)[C@H](OC(C)=O)CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@@]21O 2356551844 UOAWVEYDWZRBSY-CDFIXLBGSA-N 468.543 1.411 0 1 JDAF CC(=O)O[C@@H]1[C@@H]2CC[C@@H]3C4=C(C(C)C)C[C@H](O)[C@]4(C)CC[C@]3(C)[C@@H]3O[C@@H]4OC[C@@]1(O)[C@@H](O)[C@@]4(O)[C@@H]23 2356728926 XUIRBHQMVCPJMJ-VJLSAZPVSA-N 492.609 1.676 0 1 JDAF CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H]([C@@H](O)c2ccccc2)N(C)C1=O 2356798528 SPXHRJGWIPFICV-ZEWNOJEFSA-N 466.538 1.458 0 1 JDAF O=C(NCc1cccnc1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]21 2356835474 KSDYALWLBFNZCC-FPSMNIFISA-N 466.485 1.590 0 1 JDAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4ccccc4OC)[C@H]32)cc1 2356843288 NKKMEJGZTQISPS-GBMAXXPESA-N 457.552 1.194 0 1 JDAF COc1cc(CCCO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 12153880 RAMYDZNQLYKTGB-GCSUUFGQSA-N 488.489 1.586 0 1 JDAF endogenous,in-man Cc1ccnc(SC[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)n1 26486497 AGCOGHMVNCEBDT-PEZGRIKUSA-N 450.586 1.495 0 1 JDAF COC(=O)CO[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 26817938 PSKOXBLIWSKVAO-JDEFPPCYSA-N 452.356 1.692 0 1 JDAF O=C(Cc1ccccc1)N[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H]1O 27201663 USKJPBZZRGELLH-MRKDIWJRSA-N 452.515 1.159 0 1 JDAF Nc1nc(C[C@H]2O[C@H](CSCc3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1 27441396 YGVFKKCYBXVLGK-YXPKMTABSA-N 479.606 1.998 0 1 JDAF CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2OC)CC1 28652702 FDLUDVDKQLZDHH-UHFFFAOYSA-N 470.574 1.443 0 1 JDAF CC(CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)(c1ccccc1)c1ccccc1 28755255 CTKGLULWNDCXGV-UQWVPHONSA-N 461.522 1.856 0 1 JDAF CC1(C)N=C(N)N=C(N)N1c1ccc(CCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)cc1 29468378 DICQSZROZDQJAW-UHFFFAOYSA-N 460.590 1.843 0 1 JDAF CC[C@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](O)[C@](O)(COC(=O)/C=C/c3ccc(O)cc3)[C@@H]12 34482018 RYYMDCNLERUECM-OXNLDGBKSA-N 476.522 1.889 0 1 JDAF COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CC2 34845901 QOFAUIFSWFPIDC-UHFFFAOYSA-N 465.554 1.955 0 1 JDAF CC[C@H]1O[C@@H](Oc2cc(O)cc3oc(-c4ccc(O)c(OC)c4)c(O)c(=O)c23)[C@@H](O)[C@@H](O)[C@@H]1O 59765558 KOMHZTUOBVVDPX-XOFHFXIDSA-N 476.434 1.182 0 1 JDAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)N[C@H]1CCCCNC1=O 82070989 MOIBMROZRITQRK-PKOBYXMFSA-N 487.582 1.360 0 1 JDAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O 82237084 WYBJGDIPWHOQDA-HXUWFJFHSA-N 450.967 1.988 0 1 JDAF O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)NC1CCCC1 95899674 BAANZQKCOLQQBG-FTJYFCJYSA-N 459.543 1.994 0 1 JDAF COC(=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)[C@H](O)[C@H]21 103226629 HZNFLPCVIMYXQX-PNCFJGCOSA-N 493.597 1.497 0 1 JDAF COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CCC4=O)CC3)C(=O)C2(C)C)cc1OC 113270122 NVOCTEMAFLHIJD-UHFFFAOYSA-N 470.526 1.416 0 1 JDAF CN(CC(C)(C)O)C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 147574750 GDIODWHJIRZDQC-UHFFFAOYSA-N 465.518 1.716 0 1 JDAF C=[S@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4ccccc43)n2)CCOCC1 169694621 SVDGEUVTSFHQLU-RZCFMFBHSA-N 485.614 1.678 0 1 JDAF CCc1ccc2nc([C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCCNC(C)=O)NC(C)=O)[nH]c2c1 587222186 HFOZYFBBOFXECF-BXTJHSDWSA-N 472.590 1.618 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2ccc(F)cc2[nH]1 587223263 JZPWAHQOEYSSJM-LXIYXOSZSA-N 462.526 1.195 0 1 JDAF COc1c(N2CCN(CCn3ccnn3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 1911586228 FILDTXRBBJSECM-UHFFFAOYSA-N 456.478 1.596 0 1 JDAF CS(=O)(=O)c1ccc(OCC2(CNC(=O)c3nc4ccccc4[nH]3)C[C@@H](O)[C@H](O)C2)cc1 2356301421 GQSAAUZRXRHQMQ-RTBURBONSA-N 459.524 1.277 0 1 JDAF COc1cc(CCC(=O)C[C@H](OC(C)=O)[C@@H](O)Cc2ccc(O)c(OCCO)c2)ccc1O 2356383954 GVDYDTWSQAJOEX-URXFXBBRSA-N 462.495 1.905 0 1 JDAF C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@](O)(CN[C@]2(C)CCN[C@@H](N)C2)CC(=O)O)CC[C@H]1O 2356768214 KPQZSKZBZYXQBH-IMXJYDFBSA-N 486.698 1.192 0 1 JDAF S=C(NCCN1CCOCC1)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc2C1 2356856139 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496.564 1.864 0 1 JDAF CC(=O)N1CCC(CS(=O)(=O)N2CCC(CCc3c(C)noc3C)CC2)(N(O)C=O)CC1 71282410 JHWOJEJVRYYQFM-UHFFFAOYSA-N 470.592 1.495 0 1 JDAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N[C@@H]1CCCCNC1=O 82084145 JDCBXUTUDGJDDW-UKRRQHHQSA-N 479.584 1.113 0 1 JDAF COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H]1C 95796197 CTEQLXWVFDYWAW-GSHUGGBRSA-N 499.568 1.708 0 1 JDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1 95818568 HYLLQKBLPQWSSO-FVJLSDCUSA-N 497.593 1.262 0 1 JDAF COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@@H](CO)O1 95901486 YCZDHCVCWSKGTE-ZBYDKNLWSA-N 483.565 1.896 0 1 JDAF O=C(N[C@@H]1CC[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO)c1cnccn1 95907789 WZLGHYOIYDJQKJ-XJUOHMSHSA-N 452.555 1.986 0 1 JDAF COc1cc([C@@H]2[C@@H]3C[C@@H]([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@@H]4[C@H]2CO[C@]4(O)C3=O)ccc1O 100773808 RYFSLTQGWPBSRH-IVVJMXIUSA-N 484.457 1.070 0 1 JDAF endogenous,in-man 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N[C@H](CCC1=CN2C=C([C@@H]3CCC[C@H](C(=O)O)N3)CC[C@@H]2[C@@H]2CC[C@H](C(=O)O)N=C12)C(=O)O 2356656325 RNAPMVLHEPFASW-PKRLLGJHSA-N 460.531 1.324 0 1 JDAF CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccccc1 61922007 VAUBJZHQVSDKKO-JOCHJYFZSA-N 484.597 1.006 0 3 JDAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1 4381115 OQDRVTMQHBWIOY-BVYCBKJFSA-N 469.538 1.596 0 1 JDAF 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 6576933 UHMDDADXRUDLBO-KTTFTXAASA-N 452.507 1.313 0 1 JDAF COC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 14444007 LCQPFOZNYVLABG-XOQVXSNQSA-N 453.444 1.461 0 1 JDAF endogenous,in-man CC[C@H](Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 27210377 ODUVEXGYNIEOHD-PXAZEXFGSA-N 466.498 1.973 0 1 JDAF CCCS(=O)(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2 34358878 GXGOUADSUHQJRO-UHFFFAOYSA-N 489.579 1.536 0 1 JDAF CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN)n(CCCN3CCOCC3)c2n1 40864530 VNFXIDXCQYNEJH-UHFFFAOYSA-N 478.667 1.260 0 1 JDAF CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1 45317696 DYQDTPMXENABAW-ZQGJOIPISA-N 450.915 1.795 0 1 JDAF OCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 68246367 AWZJYBJOMCIDDP-UHFFFAOYSA-N 477.472 1.192 0 1 JDAF COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)OCCOCCN3CCNCC3)cs2)c1 82084878 CMFHCTHFWFOCRF-UHFFFAOYSA-N 478.571 1.022 0 1 JDAF COc1cc2nc(N3CC[C@H](NC(=O)C(N)=O)C3)nc(NCc3ccccc3)c2cc1OC 82119299 XSOGUEVNWOQGHM-HNNXBMFYSA-N 450.499 1.439 0 1 JDAF Nc1cc(Cn2c(C(=O)NS(N)(=O)=O)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1 82158326 JRNDXEUHJMROJG-UHFFFAOYSA-N 472.914 1.609 0 1 JDAF CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82165894 DPUCPVMLIBDWNJ-RTWAWAEBSA-N 476.643 1.984 0 1 JDAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]2N1C(=O)c1cccnc1 95879950 JACUVGFKRWENIN-LBVMUVSTSA-N 475.501 1.896 0 1 JDAF 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 103106950 XTLROSDJDZHIIK-OFZQHVQOSA-N 479.614 1.291 0 1 JDAF CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(C)c3nccnc3c1)c(=O)n2C 114288401 HOOFDIYMJLOSHS-GOSISDBHSA-N 472.553 1.147 0 1 JDAF C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 299844648 NZXHOROIMHEWFI-YJBOKZPZSA-N 463.427 1.846 0 1 JDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C[C@@H](O)CSc4nccn4C)CC3)cc21 653794114 RCRATHUPRKNUPO-OAHLLOKOSA-N 489.573 1.867 0 1 JDAF C[C@@H](C1=CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1[C@@H](O)[C@@H]3O)[C@@H](O)C1=CC(=O)O[C@@H]1O 1857768590 VWHHSLQAGKDWBW-BNTMDLLOSA-N 462.583 1.667 0 1 JDAF 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 2356321187 UTZAIRVANGPJLU-IPXCQGABSA-N 461.559 1.360 0 1 JDAF CC=C(C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@H](O)[C@@H]1OC(=O)C(C)=CC 2356333167 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COC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1 27420983 OVAXWAWCSFKCAS-FSSWDIPSSA-N 493.560 1.242 0 1 JDAF COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@@H]2n2cnc3c(NCc4ccccc4)ncnc32)c1 27547252 GWYYNIONMVSSCP-JDFHOKRYSA-N 490.520 1.496 0 1 JDAF C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CN)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H](O)[C@@H](O)[C@H]1O 36107889 VPAJCNIPFWHYII-JHEBJUSESA-N 467.647 1.932 0 1 JDAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C 95733623 NALQGZGZTMNLHT-NJNPRVFISA-N 490.626 1.537 0 1 JDAF CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)CC1 95886611 YAWNCSUMKMXTNB-IVAOSVALSA-N 464.538 1.131 0 1 JDAF COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1 95906489 HVUNBIMUUOMMCT-DQLDELGASA-N 466.531 1.841 0 1 JDAF CC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]1Oc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O 100828494 QGPZJURATJCKHO-JUJGOKSLSA-N 474.418 1.354 0 1 JDAF endogenous,in-man C[C@H](O)C(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccnc6[nH]ncc56)nc4c32)CC1 118551795 WJLXKJVDEMAVDD-ZDUSSCGKSA-N 472.509 1.766 0 1 JDAF O=C(c1cnccn1)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 140471680 DVFCZEHIJSQZKP-UHFFFAOYSA-N 491.527 1.636 0 1 JDAF CN1C=CCC(C(=O)OCCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)=C1 169364292 SFYZBVZCQZNRNR-VWPQPMDRSA-N 499.589 1.596 0 1 JDAF C[C@@H]1CC[C@@]23COC(=O)C2=C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]3[C@@]1(C)CCc1ccoc1 169659767 ROSSVNHEVRUXGM-OEFADKHDSA-N 492.565 1.323 0 1 JDAF biogenic Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N[C@@H]1CCC[C@H]1O 169701945 WWAJEEJGLXUWLL-RHSMWYFYSA-N 463.502 1.517 0 1 JDAF COC(=O)N1c2c(OC)cccc2[C@]23CCN4CC=C[C@@](C(=O)O)(CC[C@H]2[C@@]1(O)C(=O)OC)[C@@H]43 238737726 HTNHBWITZORDGY-TYEXRVCRSA-N 472.494 1.506 0 1 JDAF CC/C=C1\C[C@@H]2[C@@H](OC)Nc3ccc(O[C@H]4O[C@@H](C)[C@H](NC)[C@](C)(O)[C@@H]4O)cc3C(=O)N2C1 238783925 MOZKTLDMJSXLBW-AZWGELMISA-N 461.559 1.459 0 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AZVGSRBPIKAMCT-JOCHJYFZSA-N 450.605 1.038 0 3 JDAF C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 777286 WFUXIJYOQAUYMN-AVRDEDQJSA-N 450.539 1.529 0 1 JDAF CO[C@]12Oc3cc(CO)c(Br)c(Br)c3O[C@@]1(O)CC(CO)=CC2=O 13450058 OKQAIDYFZYZNBH-LSDHHAIUSA-N 466.078 1.398 0 1 JDAF biogenic N#Cc1ccc(OCCN2C[C@@H]3CN(CCNS(=O)(=O)c4ccc5c(c4)CCO5)C[C@H](C2)O3)cc1 35999358 QJZIEQUUKOHPKT-ZRZAMGCNSA-N 498.605 1.235 0 1 JDAF CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1O 40891808 APRVHMRKRPHQLM-NDUFOHEISA-N 474.418 1.354 0 1 JDAF biogenic,in-vitro COc1ccccc1N1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1 45322183 BIQBLMZWRXRLPF-UHFFFAOYSA-N 465.558 1.216 0 1 JDAF O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCNC2=O)CC1 49055664 WQTGTUQAVHAPLG-LJQANCHMSA-N 465.959 1.644 0 1 JDAF Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(=O)(=O)O)cc4)cc3)cnc2n1 64437027 NUXDNXKKRSNKHH-UHFFFAOYSA-N 494.537 1.416 0 1 JDAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)N1CCNCC1 82084295 TWRGSNAMIPPACR-NRFANRHFSA-N 481.578 1.852 0 1 JDAF COCC(=O)NCCCNc1nc(NCCCn2ccnc2)c2cc(OC)c(OC)cc2n1 82118749 OLYHQXBUQBDTNW-UHFFFAOYSA-N 457.535 1.910 0 1 JDAF COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCOCC4)CC[C@@H]32)cc1 95885064 VEYKCLURLPSKEE-ZIBCJSCZSA-N 463.531 1.085 0 1 JDAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCCN3CCOCC3)O[C@H]1CO2 95891836 YDQGWYSSUHLHDR-RRPUWOKSSA-N 488.585 1.254 0 1 JDAF O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)c(F)cc21 96286289 IGSRGEGUBDBJMV-UHFFFAOYSA-N 450.474 1.401 0 1 JDAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 104564246 LRJQMXIYEUNQAJ-BVYCBKJFSA-N 459.587 1.822 0 1 JDAF CC(=O)N1CCN(c2cc(C(=O)O)nc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc23)CC1 143082417 SXRYCINHQISHNG-UHFFFAOYSA-N 478.509 1.601 0 1 JDAF C[n+]1c2ccccc2c(NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2oc3ccccc3c21 202139447 YQZFGCPCTRLXOA-INIZCTEOSA-O 463.518 1.599 0 1 JDAF Cc1ccc(Cn2c(Nc3ccc(OC(C)C)c(F)c3)nc(=O)n(CC(=O)NCC(=O)O)c2=O)cc1 204748798 FEDTXBHBTVGDMW-UHFFFAOYSA-N 499.499 1.632 0 1 JDAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4C3COC3)nc(N3CC4CC3C4)n2)cc1OC(F)F 221327195 CZOWYUABSGCKNA-UAOKOLBASA-N 471.512 1.983 0 1 JDAF CC[C@@H]1CN(C(=O)[C@H](C)O)CC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccnc(OC)c3)cc12 261130698 LBJMTUJAVUTGFB-QMTMVMCOSA-N 466.542 1.924 0 1 JDAF COc1ccc2ncc(F)c(C[C@H](O)[C@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 473095138 XHQGUSHRLLETAZ-MDASCCDHSA-N 483.500 1.744 0 1 JDAF O=S(=O)(c1ccc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2c1)N1CCOCC1 587126413 AMDUXALLIUDZGA-UHFFFAOYSA-N 476.458 1.939 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cc(F)c(F)c(F)c2[nH]1 587223906 LDBWJZFSDKFJQO-ZETOZRRWSA-N 498.506 1.473 0 1 JDAF CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(C)C)C(=O)O 653816985 MGQFLTSBNYAGOS-QRFRQXIXSA-N 492.573 1.174 0 1 JDAF CC[C@H](C)[C@@H]1NCCOC/C=C\CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O 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CC[C@@H](CN1CCOCC1)NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 20557078 YKIFEHMYNXGYHL-IBGZPJMESA-N 455.607 1.996 0 1 JDAF Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(C(N)=O)cc4)CC3)ccc2s1 22932355 JBRCPBICTSTDLI-LJQANCHMSA-N 483.594 1.700 0 1 JDAF CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCCNCCCCCCNC1=O)P(=O)(O)O 26577728 VQRAQARVKZXXCJ-CEXWTWQISA-N 462.572 1.839 0 1 JDAF CCC(=O)OCC1(N(C(=O)CC)c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1 28022384 DUVHMJHDBVUBNX-UHFFFAOYSA-N 458.563 1.691 0 1 JDAF CC(C)CCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@H]1O 34209248 NEORHEBDENAITQ-WQJJYIMCSA-N 464.515 1.739 0 1 JDAF biogenic Cc1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)sc1C(=N)N 34803960 GJKMIUMNDMWVGF-MSOLQXFVSA-N 475.615 1.737 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCCO2 95818528 KKGFASYBCNAVFA-JXQFQVJHSA-N 487.601 1.706 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)S(C)(=O)=O 95820599 OLEACRSIRJHBJS-SXGZJXTBSA-N 467.588 1.076 0 1 JDAF CC(=O)N1[C@H](C(=O)NC2Cc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21 95881239 CXXOAHHNUANBCM-LJCOXQHRSA-N 484.556 1.704 0 1 JDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]1CO2 95892117 ZBFSFSXWOVOQPO-LXZKKBNFSA-N 473.448 1.721 0 1 JDAF Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO 95907344 YAKRLIBSWYATTK-YSIASYRMSA-N 486.587 1.690 0 1 JDAF COc1cc([C@H]2c3cc4c(cc3[C@@H](NC[C@@H](O)CO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 96905844 LEKYLXNCQMVSSQ-QCUVCBNUSA-N 487.505 1.360 0 1 JDAF CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3Nc4ccccc4[C@@]23C[C@@H]1C(=O)OC 169299345 ZTTAUVOXQIOZSB-KFOHMRLHSA-N 470.482 1.098 0 1 JDAF 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 169300945 PFOLLRNADZZWEX-HMZURLEKSA-N 465.528 1.296 0 1 JDAF CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3N(C)c4ccccc4[C@@]23C[C@@H]1C(=O)OC 169350222 JCPTXMZTAZZLDQ-HGDBAGAISA-N 484.509 1.122 0 1 JDAF 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95884562 NIAAUHDJHRCSBO-BQUWRIHPSA-N 492.580 1.604 0 1 JDAF COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 95892082 QAXORQYAOKCIQN-LKUPVBHCSA-N 483.525 1.262 0 1 JDAF O=C(N[C@@H]1CC[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO)c1cnccn1 95907796 WZLGHYOIYDJQKJ-QZNHQXDQSA-N 452.555 1.986 0 1 JDAF COc1cc(O)c2c(O)c3c(cc2c1)C[C@@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](C)O)OC3=O 238766872 CSZSHBYJZUVYDB-BTNRLSLSSA-N 450.484 1.365 0 1 JDAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(N)ncnc4[nH]3)cccc12 586938274 VYAAUASVTVYZDC-CYBMUJFWSA-N 454.516 1.049 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cccc(F)c2[nH]1 587226531 UCRYJQQEBKWNBE-LXIYXOSZSA-N 462.526 1.195 0 1 JDAF COc1cc2c3c(c1)O[C@](Cn1c(=O)n(C)c(=O)n(C)c1=O)(c1ccc4c(c1)CCC4)[C@@H](C2)C3=O 587439817 WTWYUMDZJXFJOW-AFMDSPMNSA-N 475.501 1.086 0 1 JDAF C[C@H](O)[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1)C(=O)O 653746725 WSKQZEUUAGIUOB-OPURJYLOSA-N 482.493 1.288 0 1 JDAF biogenic NCc1ccc(Cl)cc1CNC(=O)[C@H]1CCCN1C(=O)[C@H]1NS(=O)(=O)c2ccccc21 1772651922 CAQJMEOKHBPSTH-MJGOQNOKSA-N 462.959 1.439 0 1 JDAF N=c1nc(S)c2nc(SCc3cccc4ccccc34)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 1857568797 GIOANUGWRCMNIB-NVQRDWNXSA-N 471.564 1.585 0 1 JDAF C[C@H]1CN(C2CCN(c3nc(=N)[nH][nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1S(C)(=O)=O 1857754234 CEFNJZNGSTZXAC-KSSFIOAISA-N 468.027 1.416 0 1 JDAF COc1cc(C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@H](O)[C@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1C 2356366049 YOKTXJDYMGPEIN-CDNOPDGFSA-N 490.461 1.439 0 1 JDAF CC(C)c1cc2c(cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@H](O)C(C)(C)[C@@H]1CC2=O 2356398441 RRNMXUSVNRJJIR-FQTWRYQASA-N 464.555 1.456 0 1 JDAF COC(=O)[C@@H](OC[C@@H]1[C@](C)(O)CC[C@@H]2[C@@](C)(CO)CCC[C@]21C)[C@@H](CC(=O)O)C(=O)OC 2356481620 WBNWCFFNNHMAIO-PQBXUPIQSA-N 458.548 1.775 0 1 JDAF CC(=CCO)CCC1=C(CO)C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@]1(C)CCC[C@@]2(C)CO 2356569769 RIVDBUKSLDURCK-UCTLTEDWSA-N 470.603 1.027 0 1 JDAF 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 17254221 AUSGNBBHNZCEMP-OIISXLGYSA-N 452.504 1.915 0 1 JDAF COC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)NC1CCCCC1 25421195 XIDYGFSNQVKMBM-FGZHOGPDSA-N 488.585 1.471 0 1 JDAF biogenic N[C@@H](CCC(=O)N[C@@H](CSCCCCCc1ccccc1)C(=O)NCC(=O)O)C(=O)O 29206635 IORQDPOFASFXPM-IRXDYDNUSA-N 453.561 1.010 0 1 JDAF CC(C)[C@@H](NCC(=O)O)C(=O)N[C@H](C(=O)NCc1ccc(C(=N)N)cc1)C1Cc2ccccc2C1 36179076 LVMBVJXKKILQII-PKTZIBPZSA-N 479.581 1.185 0 1 JDAF CCOCCCN(C(C)=O)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 43010321 KBZNRIRXODBQRN-GOTSBHOMSA-N 484.682 1.656 0 1 JDAF CN(C)CCNc1nc(NCCN(C)C)nc(Sc2nnc3c4ccccc4n(C)c3n2)n1 49820593 JFCRWFZUNADTGP-UHFFFAOYSA-N 467.607 1.800 0 1 JDAF COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]3CC[C@H](OS(N)(=O)=O)[C@@]3(C)CC[C@@H]21 55398632 AQSNIXKAKUZPSI-MGYLJIMESA-N 460.574 1.722 0 1 JDAF COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O 95591494 OTJFFMFHSOWOQW-KVLNNNEYSA-N 480.554 1.065 0 1 JDAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95711342 MBQCYSIZLQNGKZ-WWMYMODYSA-N 477.583 1.622 0 1 JDAF CNC[C@H]1Oc2c(NS(=O)(=O)c3c(C)noc3C)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95856778 JTYRBEYXSXRTDS-FHSNZYRGSA-N 466.560 1.532 0 1 JDAF CC(C)NC(=O)N1[C@@H]2c3cccc(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCc2ccccc2C1 95881798 GPOFJZHTSDGPCB-PJIZGREPSA-N 450.539 1.515 0 1 JDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cocn2)O1)N[C@@H]1CCN(Cc2ccccc2)C1 95887841 PSFFUTLOGKFPDU-MRPKTGBJSA-N 484.597 1.565 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(C4(O)CCCC4)nn3)O[C@H]2CO)cc1 95905540 YUIIUCCSZKZJRT-RLLQIKCJSA-N 464.588 1.625 0 1 JDAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(-n4cccn4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101007140 LZYKHUZBVFGWCA-RDPSFJRHSA-N 464.478 1.762 0 1 JDAF CNC(=O)N(C)C[C@H](O)CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 101531727 BEBXQYPZPVPBBW-WOZUAGRISA-N 483.613 1.940 0 1 JDAF CC1(C)C(=O)[C@@]2(O)C[C@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)C[C@H]12 104368061 HQKQACOUFFEUAD-NOXOERHYSA-N 484.501 1.908 0 1 JDAF in-man O=C(c1nn([C@H]2CCCN([C@@H]3CCCNC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112942378 MAVPREISACEICP-MOPGFXCFSA-N 499.637 1.699 0 1 JDAF CC(=O)c1csc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCN2CCN(C)CC2)C32CC2)n1 168305499 BDECQJVADYPISL-GMQQQROESA-N 485.654 1.544 0 1 JDAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)CN1 219005928 OVTBGVLYQSDVGG-HYBUGGRVSA-N 491.636 1.818 0 1 JDAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@]3(C)[C@@H](OC(C)=O)[C@](C)(O[C@]3(O)[C@H](C)O)[C@H]2O)c1C 238772875 OSLLNECGPXNXCT-FWPZRDENSA-N 492.521 1.391 0 1 JDAF C[C@@]12CC(=O)[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 257526034 QTXWOOLAHRQMGZ-ZJPRVVOTSA-N 480.554 1.055 0 1 JDAF endogenous,world Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CNCCNCC(=O)O)nc1-2 587229080 NGVDWVHNPPUTOX-UHFFFAOYSA-N 490.503 1.250 0 1 JDAF N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(CCO)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1 1772607507 PJOGAFGGOXZUAO-UHFFFAOYSA-N 474.565 1.861 0 1 JDAF Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NC[C@@H](O)CO)cn3)[C@H](C)C2)c1C 1772649096 HOVPROJGSNLOLU-DYESRHJHSA-N 491.596 1.272 0 1 JDAF COc1cc(O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1C(C)=O 2356475822 RATCOCUMOMVVMA-MENZVKOBSA-N 474.462 1.046 0 1 JDAF C[C@@H]1NC(=O)c2ccccc2NC(=O)[C@H](C)N(C)C(=O)c2ccccc2NC(=O)[C@H]2CCCN2C1=O 2356797380 NVSUHJAZVANJAH-CKJXQJPGSA-N 491.548 1.847 0 1 JDAF NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 8621540 NGZCUAPCJNBUEU-UHFFFAOYSA-N 478.530 1.446 0 1 JDAF CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1 26985704 NMGLYXPVQQIRKE-CYBMUJFWSA-N 459.484 1.251 0 1 JDAF O=C(CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NC(CO)CO 28818274 QHFYTBUNXCPOFD-OAHLLOKOSA-N 476.942 1.040 0 1 JDAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(OCc4ccccc4)cc3)O2)c(=O)[nH]c1=O 95577036 LAECVMXORZSHEM-HBMCJLEFSA-N 466.494 1.894 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)S(C)(=O)=O 95728209 JXVKFTIUODJCFV-AVYPCKFXSA-N 465.547 1.999 0 1 JDAF CCCNC(=O)N1CC2(CN(S(=O)(=O)CC)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95868559 LXTZUVJYCUZFJU-GOSISDBHSA-N 464.588 1.559 0 1 JDAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1 95906494 HVUNBIMUUOMMCT-ORYQWCPZSA-N 466.531 1.841 0 1 JDAF Cn1c(=O)n(CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21 148686300 VRROWBWSLINEDE-UHFFFAOYSA-N 495.494 1.720 0 1 JDAF COCC1(NC(=O)[C@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)CC1 169694482 UAOIUFWACXVQDM-XZYDSIFQSA-N 468.550 1.047 0 1 JDAF COCC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 206825485 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C[C@@H](C=C[C@@H](C)[C@@H](C)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356845044 OAWJCTHPCUYEFJ-IKDOCUDISA-N 496.685 1.461 0 1 JDAF CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@@]2(COP(=O)(O)O)C[C@@H]12 26281687 NDCFGYFBDZLTJB-ZYPMPIKKSA-N 469.715 1.060 0 1 JDAF O=C(Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12)NCCc1ccc(OP(=O)(O)O)cc1 29047190 UQVPEJSVTMGQHL-UHFFFAOYSA-N 499.305 1.637 0 1 JDAF CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C(=O)O)cc4)CC3)nc21 45245580 GHHZUAIBQWHGDP-UHFFFAOYSA-N 482.522 1.727 0 1 JDAF O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1CCN1CCOCC1)C[C@H](Cc1ccccc1)N2 82204940 YPXUMEUTPWHFGM-NRFANRHFSA-N 477.565 1.697 0 1 JDAF Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO 95907342 YAKRLIBSWYATTK-SXLOBPIMSA-N 486.587 1.690 0 1 JDAF CC(=O)C[C@@H]1[C@@H](CO)O[C@]2(Cc3c(cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O2)[C@@H]1O 95914409 FOHLPPIHKVBGJI-NKCATTGYSA-N 454.431 1.850 0 1 JDAF biogenic,in-vitro 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QPVRNUILBMSOIO-HNNXBMFYSA-N 461.438 1.172 0 1 JDAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H](O)[C@@H](O)C(=O)O)[nH]c4c3)cc2)CC1 586889220 LVPHZHVXDURYLH-NHCUHLMSSA-N 467.526 1.084 0 1 JDAF CN(CC(=O)N(C)[C@@H]1C(=O)NC(=O)N(Cc2ccccc2)[C@@H]1N)Cc1nc2ccccc2o1 618015769 IMLYOVYRGQFEPN-SFTDATJTSA-N 450.499 1.123 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)c1C 1772618351 NJTBWTPAYXBMJL-RXVVDRJESA-N 462.489 1.882 0 1 JDAF CC(C)(Oc1ccc([C@@H]2CCCc3ccccc32)cc1)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356321047 JGFJGYHYYUXOAR-XFIIBVRQSA-N 486.517 1.748 0 1 JDAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2ncncc2C1 13539187 OKPYRSDAUVHFJI-LJQANCHMSA-N 481.578 1.810 0 1 JDAF Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c1 13586664 DTVBRZFMWHDIOO-NSHDSACASA-N 479.902 1.994 0 1 JDAF in-vitro NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2ccc[n+]([O-])c21 13641375 NEQCFLXQXXENDD-BKMJKUGQSA-N 492.963 1.956 0 1 JDAF CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 13740201 HBQFNPRNTJAJGV-XHSDSOJGSA-N 478.512 1.316 0 1 JDAF 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 15957302 ZLEALXAMZLVLPX-OBWXTZQISA-N 483.525 1.063 0 1 JDAF biogenic N=C(N)c1cccc(C(=O)NCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 26738679 VZUDBSUHPQVQIC-UHFFFAOYSA-N 451.508 1.654 0 1 JDAF CCCO[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl 27705003 RIORHCUGGPKZOH-WDHRLJATSA-N 496.668 1.383 0 1 JDAF CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 39014928 FZRVRSNKYMIYCR-XYHDRGOCSA-N 484.586 1.292 0 1 JDAF COCCN1CCN(c2cc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)ccn2)CC1 72126194 CEMLNKSODLVMHM-UHFFFAOYSA-N 451.453 1.537 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1cccc(C(=O)O)c1 95818518 KJBVXRQFCXJDBK-HMFYCAOWSA-N 473.574 1.633 0 1 JDAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(S(C)(=O)=O)[C@@H](C)CO2 95868096 YLBVCLMOIVTDSX-GQIGUUNPSA-N 484.619 1.984 0 1 JDAF CC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CC[C@H](F)[C@@H]1O)C2 96167459 YDOSDBLHYCUZRQ-FNFWKMNBSA-N 475.487 1.674 0 1 JDAF CN1C=CCC(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)=C1 100021528 LCMTUFBAINJXOH-TXTKFYIRSA-N 498.605 1.169 0 1 JDAF CCOCC[C@]1(Oc2ccc(Oc3ccc(-n4ccnc4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101012234 FRIYTZJGYCAFHL-GBXCKJPGSA-N 464.478 1.762 0 1 JDAF NC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](N)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 144014634 FRZMHSDOLJXJDM-DQLDELGASA-N 489.910 1.725 0 1 JDAF Cc1onc([C@H]2CNC[C@H](F)C2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1 169685470 SSIRFNFODSJSNY-HZPDHXFCSA-N 452.508 1.243 0 1 JDAF CCc1ccc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2 205393668 NZOUCIDWLQNMQI-ZQGJOIPISA-N 496.449 1.243 0 1 JDAF C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@]45O[C@]6(O)[C@@H](O)CC[C@@]4(C)[C@@H]6CC[C@H]5[C@]3(O)C[C@H](O)[C@@H]1[C@]2(C)O 255219324 IEENSBCXTRBPLR-PKVFPYBSSA-N 477.642 1.244 0 1 JDAF CC(=O)O[C@H]1C[C@H]2[C@@H](O)C=C3C[C@](C)(C(=O)[C@H](O)[C@@H]([C@@H]1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O 299806586 AINWODKABZXGMN-PEBAKCCGSA-N 452.544 1.540 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CN2)c1C 473179382 IIZMZERPGJMMLW-KPLVRAHFSA-N 487.543 1.943 0 1 JDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2O)N1 587775738 UJQCHDCUXDIAMS-LTRVLSIVSA-N 470.295 1.115 0 1 JDAF O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1-c1n[nH]c(-c2ccccc2F)n1 587946915 ZJXKGHBSWZOXPX-UHFFFAOYSA-N 454.374 1.287 0 1 JDAF C[C@H](CSc1nc2ccccc2s1)CN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@H]1N1CCOCC1 618016480 XDYSZVJHITYSBI-KUZCPNRJSA-N 476.628 1.422 0 1 JDAF CCn1ncn(-c2ccc(C(F)(F)[C@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)c1=O 1857763298 SJFSWAFRAJQMGV-SFHVURJKSA-N 464.383 1.393 0 1 JDAF COc1cc(O[C@@H]2C[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2c(c1OC)O[C@@H](c1ccccc1)CC2=O 2356368090 MGCSHBHAUBVWRG-YKSQQJGQSA-N 460.479 1.253 0 1 JDAF COC1=CC(=O)N(C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](O)C(C)C)[C@H]1C(C)C 2356628810 GGRWJMOMTFCTJV-LRGNLBRXSA-N 465.591 1.401 0 1 JDAF CN1[C@H]2CCN(C3CCCCC3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356734435 NNDJAHBFOJFIKK-SLSDLSHTSA-N 469.654 1.279 0 1 JDAF CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]1O 39109040 AGQLGMXLTFMOAP-OEHKQELHSA-N 474.418 1.354 0 1 JDAF biogenic,in-vitro CCc1noc(C)c1-c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 45339556 DWTOONJKXGAOFC-QSWMPLQWSA-N 481.958 1.823 0 1 JDAF COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 82235655 HLUCJQFTKIFMGO-VQIMIIECSA-N 476.574 1.350 0 1 JDAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 95710540 GOASJRKDDYEEDU-WXTVLRAOSA-N 460.575 1.125 0 1 JDAF O=C(CN1CCOCC1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO 95877202 KXKKPFBBPZKNMX-SVFBPWRDSA-N 452.393 1.532 0 1 JDAF Cc1cc(-n2cnc3c(C(=O)N4CCOCC4)nc(N[C@@H](C)c4ncc(F)cn4)nc32)n[nH]1 96167842 DBORZXGAAMEEJB-LBPRGKRZSA-N 452.454 1.422 0 1 JDAF NC(=O)C12CC3C[C@H](C1)C(NC(=O)[C@H]1SCCN1S(=O)(=O)c1cccc(F)c1)[C@H](C3)C2 101390282 WTIOFKPQJJIQHC-ZABLBXFOSA-N 467.588 1.686 0 1 JDAF NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2ncnc3nc(-c4cncc5ccccc45)[nH]c23)C[C@@H]1O 114584026 VCIIOAMRIOWVHP-ZENOOKHLSA-N 456.484 1.307 0 1 JDAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cn[nH]c5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142334764 MOFJXSJDPANQFX-KSRUKNBBSA-N 454.418 1.248 0 1 JDAF C[C@@H](N1CCn2nc(-c3cncnc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343619 RSBWMGDFVWBVRD-SPLOXXLWSA-N 453.457 1.397 0 1 JDAF CC(=O)Nc1ccc(S(=O)(=O)N2N=Cc3cc(Br)ccc3B2O)c(Cl)c1 195131848 NWILYFDNAWGEBW-UHFFFAOYSA-N 456.514 1.787 0 1 JDAF COC(=O)[C@@]1(Cc2ccc(O)c(C[C@H](O)C(C)(C)O)c2)OC(=O)C(O)=C1c1ccc(O)cc1 206692677 JICCDSOXRQWNCM-UUOWRZLLSA-N 458.463 1.753 0 1 JDAF O=C(NCc1ccc(S(=O)(=O)C2CCN([C@H]3CCOC3)CC2)cn1)N1Cc2ccncc2C1 224956199 WJFJPHHNGCDGNZ-FQEVSTJZSA-N 471.583 1.729 0 1 JDAF C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)OC(C)=O)[C@H]12 238731924 XGLOPSNBSMBXSE-PSBUCHAKSA-N 453.532 1.530 0 1 JDAF CC(C)C(=O)O[C@H]1[C@@H](C)OC(=O)[C@H](NC(=O)c2ncccc2O)COC(=O)[C@@H]1Cc1ccccc1 238742805 LATFDMCUVSRKNK-FLTJSSMESA-N 484.505 1.801 0 1 JDAF C[C@H](O)[C@]1(C2=CNc3nc(N)nc(O)c3N2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962963937 XNXGSHGLRUWPSL-BNCQJIBISA-N 454.821 1.250 0 1 JDAF COC(=O)c1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4ccc(OC)cc4)C3)C2=O)cc1 2356307300 RHBLLSDHLVPFTK-RBBKRZOGSA-N 479.533 1.040 0 1 JDAF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@](C)(C(=O)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C3CC[C@@H]12 2356482723 RYYAEWDTDQGFMI-FMGDTHOQSA-N 482.614 1.312 0 1 JDAF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(CO)[C@]3(O)[C@H](O)C[C@@]21C 2356544313 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CC1(C)OC(=O)C([C@]2(C)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)C(=O)O1 963731317 OTINFQOUHYGINC-DGUDUIIESA-N 496.516 1.468 0 1 JDAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)c2)C3=O)ccc2c1COC2=O 1772635190 VTMMFZGLCRRUEW-NRFANRHFSA-N 451.523 1.917 0 1 JDAF COc1cc(O)ccc1N1CCN(C[C@H](O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)CC1 1857763055 ZTCBNTSEGPTHQS-CYFREDJKSA-N 472.517 1.490 0 1 JDAF C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3o2)C1=O 14950113 XNSIFTKEVAXGSM-WFASDCNBSA-N 455.920 1.213 0 1 JDAF CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15959666 URRKMQLPTFPVJH-CWFSZBLJSA-N 480.521 1.204 0 1 JDAF biogenic OC[C@H]1O[C@@H](Oc2c(Br)cc(Br)cc2Br)[C@@H](O)[C@@H](O)[C@@H]1O 17323081 OLINLHROZJEXTO-RWHSBRQSSA-N 492.942 1.153 0 1 JDAF COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)C1CCCCC1 25428953 MUAAGZIZHHMORA-APWZRJJASA-N 465.572 1.146 0 1 JDAF biogenic CCCS(=O)(=O)N[C@H]1CO[C@@H](C/C=C/C(=O)OCCCCCCCCC(=O)OC)[C@H](O)[C@@H]1O 26671647 UEOJDPYIFAOQLD-SIASQZNHSA-N 493.619 1.198 0 1 JDAF O=S(=O)(c1ccccc1)c1nc(NC2CCCCC2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 36272601 DCPXXCCKQYLVLK-VZRKHXGSSA-N 489.554 1.015 0 1 JDAF NCCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 82235175 PKSOGTGQDOMMPG-BJKOFHAPSA-N 499.656 1.976 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 95818652 FGOUEVIRJHPFDO-HMFYCAOWSA-N 473.574 1.633 0 1 JDAF CN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCN1CCCCC1 95880898 QOXGXJWAGXRWBC-CJTFWIGWSA-N 468.573 1.850 0 1 JDAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCC(=O)N2CCN(C)CC2)c1 103203365 OOWKVRPAFXWENV-UHFFFAOYSA-N 457.527 1.420 0 1 JDAF C[C@H]1CN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C[C@H]1S(C)(=O)=O 169700311 BOAYVSBCRKNFQI-LISAXSMJSA-N 469.633 1.648 0 1 JDAF 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490.561 1.837 0 1 JDAF C[C@]1(c2nc(NC(=O)c3ncc(OCCCF)nc3N)ccc2F)N=C(N)OCC1(F)F 207557771 PCWNWAKTIVCZNM-QGZVFWFLSA-N 457.388 1.779 0 1 JDAF CC(=O)O[C@H]1C[C@@]2(C)[C@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]3O 238780630 MCBDWRXWEHGLRG-WXKQZVNHSA-N 464.555 1.994 0 1 JDAF C[C@H](O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@@]12C 299815720 RHMPRGRMPQFVCB-PFWQRMTJSA-N 498.657 1.326 0 1 JDAF CN(C)C(=O)N[C@H]1CC[C@H](Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)CC1 1772641323 QQEUIJMSNYEALQ-AAMARJQVSA-N 467.534 1.478 0 1 JDAF O=C1N=C2NNC(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)=C2[C@@H](C(F)(F)F)[C@H]1O 1857541006 MRLRCPOQGQFNRZ-DGCLKSJQSA-N 450.343 1.552 0 1 JDAF C[C@@]12CC[C@H](O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)C(=O)CC[C@H]12 2356490660 QTXWOOLAHRQMGZ-RKLDKDAUSA-N 480.554 1.055 0 1 JDAF O=C(Cc1cccs1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1 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CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 257383250 BATTZJIKLZSIAU-PWRPEIFWSA-N 482.485 1.829 0 1 JDAF endogenous,in-man CC[C@]1(c2cnc(NC(N)=S)nc2O)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962643961 SOEQXBPUVJCJBJ-BMLIUANNSA-N 457.434 1.989 0 1 JDAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3ncc(I)s3)N2C(=O)[C@@H]2CCCN12 963226801 XXBFKCUYNVPYCE-HOTUBEGUSA-N 455.281 1.318 0 1 JDAF C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCC/C=C\COCCN[C@@H](C2CC2)C(=O)N1C 1772587269 GMQDXTJOQWFXEY-YORMVXGKSA-N 474.577 1.161 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 1857601807 CHZZCZDDDQXKNH-FQEVSTJZSA-N 461.540 1.982 0 1 JDAF COc1ccc(C(=O)N2C[C@H]3COCCN3C3(C2)CN(S(=O)(=O)c2ccccc2)C3)cc1 2356288360 BPGWYPKWTBOKSP-IBGZPJMESA-N 457.552 1.295 0 1 JDAF COc1cccc2c1C(=O)c1ccc3cc(C)cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)c3c1[C@H]2O 2356405529 WFMULYCBFJRRNC-FNKXXKKYSA-N 496.468 1.054 0 1 JDAF COc1c(-c2ccccc2)oc2c(cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3occc32)c1=O 2356516518 ADILGNQVWRXLRO-IFDCZKFFSA-N 470.430 1.394 0 1 JDAF CC(=O)O[C@@H]1C[C@]2(O)CC[C@@H]3[C@H]([C@@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)C[C@@H]1O 2356766519 LWQBCHRQFIHRQT-MDWIFORKSA-N 490.549 1.048 0 1 JDAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356871508 YBPQSBAGRVEWNE-BWMXXPRJSA-N 458.603 1.744 0 1 JDAF Cc1sc2ncn(CC(=O)NCCN(C)C)c(=O)c2c1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 2601874 YJGBTFMRPBBOAZ-ZIAGYGMSSA-N 469.633 1.111 0 1 JDAF NN1C(=O)C[C@@]2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12 3775497 QTMJWZMASWZMSK-IBGZPJMESA-N 464.222 1.780 0 1 JDAF O=C1N(C[C@@H]2C[C@@H]2CO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1C[C@@H]1C[C@H]1CO 14907450 HSLUVHJCBOAUDF-COBCFXKFSA-N 494.632 1.925 0 1 JDAF CC(C)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 26014659 LMMOSQPNZLZCQI-OAHLLOKOSA-N 482.501 1.047 0 1 JDAF CC[S@@](=O)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28023020 AKUWQGYPYIUYRE-PMERELPUSA-N 468.645 1.688 0 1 JDAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@](C)(/C=C/C3=C[C@H](O)OC3=O)[C@H](C(=O)O)CC[C@]21C 35086375 MJVYZHAXYSVARH-ZWFXZASHSA-N 464.467 1.161 0 1 JDAF O=C(NCC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCO)OCc1ccccc1 82209669 GNUOOHYGNPWUPT-RTWAWAEBSA-N 461.559 1.588 0 1 JDAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN 82235907 BGTAIUUAMLIMEY-FGZHOGPDSA-N 487.645 1.894 0 1 JDAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2 95735245 KGPKEHLIXQTDQP-XUKWKHDPSA-N 477.587 1.389 0 1 JDAF CN(C)CC(=O)N1[C@H](C(=O)NC2CCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95881518 LSXZROMFDROJOP-JVODISISSA-N 464.566 1.236 0 1 JDAF CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@@H]21 95887180 WWAGOAOIMIOBRQ-OSFFKXSWSA-N 488.629 1.496 0 1 JDAF COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1 95899883 RCBDNEMZFIPFEJ-PZMSFCMUSA-N 494.541 1.774 0 1 JDAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(OCC(=O)N2CCOCC2)c1 103206872 BRIOUHHWVQRYRG-QFIPXVFZSA-N 458.511 1.895 0 1 JDAF O=C(NCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCC1)NCc1cccnc1 103247746 QBEDNLLULYMNPF-UHFFFAOYSA-N 483.635 1.499 0 1 JDAF O=C(c1cncnc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 146690339 WXTIBRRNXHOHMG-UHFFFAOYSA-N 476.512 1.767 0 1 JDAF COc1ccc(C[C@H](N)C(=O)N[C@@H]2CCC[C@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1 169322278 XGXPTAGKRGOIAV-DMUMMCEESA-N 453.547 1.042 0 1 JDAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccc(C#N)cc4)CC3)nc2c(F)c1OC 210833266 QJYZAKXYOQZTAE-QGZVFWFLSA-N 479.516 1.979 0 1 JDAF C[C@]12CC[C@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)C(=O)CC[C@H]12 257526033 QTXWOOLAHRQMGZ-XTQQLTSYSA-N 480.554 1.055 0 1 JDAF endogenous,world COc1ccc(Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956942 LMMGFDNMMDGBTD-UHFFFAOYSA-N 494.595 1.434 0 1 JDAF Cc1cc(-n2cnnn2)ncc1[C@@H](C)C(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1 653711347 BUKUMBXSVUEGRL-GOSISDBHSA-N 475.553 1.835 0 1 JDAF CN1C(=O)C[C@@H]2CN[C@]3(C=C4Oc5cccc(C(=O)O)c5N=C4C(C(=O)O)=C3N)c3cccc1c32 963023625 KCJSNLNAHKOZRD-SSINHNECSA-N 472.457 1.993 0 1 JDAF COc1ccccc1N1CCN(C[C@H](O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)CC1 1857537298 PUBJYQBGANRJGV-CPJSRVTESA-N 452.555 1.954 0 1 JDAF O=C1N=C2NNC(C3CCN(c4nnc(C(F)(F)F)s4)CC3)=C2[C@@H](C(F)(F)F)[C@H]1O 1857591136 PJYASKVAIUZXJV-VXNVDRBHSA-N 456.372 1.613 0 1 JDAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCC(=O)N1CCN(CCO)CC1 1857639259 PJHDCPMGFZJYEZ-UHFFFAOYSA-N 490.630 1.092 0 1 JDAF COc1cc([C@@H]2[C@H]3C=C([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)[C@H]4[C@H]2CO[C@@]4(O)C3)ccc1O 2356721526 HXHYQCUNHFPZPC-PFAGOCPOSA-N 468.458 1.812 0 1 JDAF O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1 13796993 HRPDZLPODXSSSP-HNNXBMFYSA-N 470.584 1.698 0 1 JDAF COc1cc2c(O[C@@H]3OC[C@@](O)(CO)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1O)C(=O)OC3 14640974 UPKFEVJUWDFDPL-VJTSUQJLSA-N 498.440 1.440 0 1 JDAF biogenic COc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)OCO4)cc1 14645023 PUBATSIVPMFSBJ-JRWYNAFISA-N 474.418 1.024 0 1 JDAF 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 15957297 FRPIPAYRUDMHAV-OZZDUZMZSA-N 470.526 1.568 0 1 JDAF biogenic Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c4ccccc34)cnc2n1 27704595 RKPAFBLIEGWLIF-KRWDZBQOSA-N 489.492 1.570 0 1 JDAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O 28864723 OEONQEKJLJOUNI-ZCNNSNEGSA-N 466.563 1.747 0 1 JDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)[C@H]3COc4ccccc43)[C@H]21)C(C)(C)C 38335981 PIFSVAAAEYDWOT-NCAZKZPNSA-N 470.614 1.797 0 1 JDAF COc1ccccc1NC(=O)c1nc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cnc1N 43053299 VUQAIGCULONGGN-UHFFFAOYSA-N 482.566 1.923 0 1 JDAF CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)O 64633491 LIPVPDPMVISMIH-DCXXXQMHSA-N 472.567 1.088 0 1 JDAF in-vitro C[C@@H](O)C(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(N(C)C)nc5)nc4c32)CC1 68204473 WRJSXCWYFAJORN-OAHLLOKOSA-N 475.553 1.956 0 1 JDAF Nc1ncnc2c1ncn2CCOC[P@@](=O)(O)OCCOCCCCCCCC[C@H](O)CO 72106297 HILSYLMVTJYUGW-KRWDZBQOSA-N 489.510 1.685 0 1 JDAF N=C(N)NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1 72122797 OWKCGOUEJMBBRA-HKUYNNGSSA-N 477.612 1.897 0 1 JDAF CCOCCC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@@H](c1ccccc1)CN2 82210026 ZWSSTLYHFMUQEC-QGZVFWFLSA-N 455.515 1.012 0 1 JDAF COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@@H](CO)O1 95901488 YCZDHCVCWSKGTE-YESOXSADSA-N 483.565 1.896 0 1 JDAF COc1ccc(CNC(=O)C[C@H]2C=C[C@@H](NS(=O)(=O)c3cccc(OC)c3)[C@H](CO)O2)cc1 95904600 MLJBZLPMBUIYBB-FCEUIQTBSA-N 476.551 1.373 0 1 JDAF CC(C)=C1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)[C@H](C)N[C@H]32)n2c1nc1ccccc1c2=O 96903228 XMLDSNFLVFBRQG-WGZOSGDWSA-N 471.517 1.761 0 1 JDAF COC(=O)c1ccc(Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)o1 112943438 PFQDGQZERYZAPG-UHFFFAOYSA-N 471.491 1.738 0 1 JDAF CCN(SC(=S)N1CCOCC1)[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 169365481 COFMNXWJFPTENQ-ZYHUDNBSSA-N 485.700 1.590 0 1 JDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N[C@@H](c4ccccn4)C(F)(F)F)nc23)N1 205021389 FPABDRUHPZXTFV-OTAKNEKHSA-N 459.392 1.989 0 1 JDAF COc1cc([C@@H](CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@@H](CCO)c2ccc(O)c(OC)c2)ccc1O 238744967 FTJGHGYLEJFODG-RRUMVZGBSA-N 494.537 1.211 0 1 JDAF Cc1ncccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccc(F)cc3)nn2)CC1 1772631649 BTLAJERFDZDUGX-UHFFFAOYSA-N 470.530 1.760 0 1 JDAF COc1ccccc1NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 61945826 ZODITPIVHHGZAH-NPPFBWRTSA-N 488.589 1.975 0 3 JDAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(Br)c3=O)[C@H]2N1Cc1ccc2c(c1)OCO2 206064322 VLQBAQFWMMFZNK-UDORUHSDSA-N 477.311 1.676 0 3 JDAF Cc1c(CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12 1532951 AQCFFYVRUFKELC-HNNXBMFYSA-N 467.486 1.182 0 1 JDAF C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)[C@H]12 13527817 PQHKAXDDVJIWJW-ZQEOTTOMSA-N 479.986 1.878 0 1 JDAF Cc1noc(C)c1-c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 45339541 RFGHVKZKQSVMMC-SFKBXODTSA-N 467.931 1.569 0 1 JDAF O=C(O)CNC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O 45390599 BFWSDMLXEWCOOL-LBPRGKRZSA-N 477.255 1.028 0 1 JDAF O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccnc(F)c2)CC1 73142356 ZVWKMRHDTHOMCU-UHFFFAOYSA-N 450.521 1.243 0 1 JDAF CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C 82236926 ZUGFTVLGIMDMLI-DNVCBOLYSA-N 450.967 1.986 0 1 JDAF O=C([C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccncc2)CC1 84691013 JTAHVRVJBAFOQP-MRXNPFEDSA-N 472.596 1.836 0 1 JDAF CC[C@H](C)[C@@H]1NC(=O)[C@@H](N)Cc2cc(c(OC)cc2OC)/C=C/NC(=O)[C@@H](CC(C)C)NC1=O 86034434 MMICWXBUOZHZQD-DNMVAXNXSA-N 474.602 1.736 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0 1 JDAF C=[S@@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4ccccc43)n2)CCOCC1 169694620 SVDGEUVTSFHQLU-JTJFVBHCSA-N 485.614 1.678 0 1 JDAF CN(C)CCCNC(=O)c1cc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cs1 205031369 ZVYVHWPZOWRWME-IUXPMGMMSA-N 494.581 1.894 0 1 JDAF C[C@H](NC(=O)c1cc2c([nH]c3ccc(O)cc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1)C(=O)O 205941563 XRVASJRNLDYJFF-VOJFVSQTSA-N 468.466 1.633 0 1 JDAF CC[C@H](C)[C@H](O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C(OC)[C@@H]1C(C)C)C(C)C 238735762 IFLAJHXMNZWVBG-NHUSPQTBSA-N 465.591 1.449 0 1 JDAF CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261191041 ZDFGDUYZGMNXLU-IYARVYRRSA-N 450.605 1.248 0 1 JDAF CC(=O)c1c[nH]c2ccc(N3CC[C@@H](O)C3)nc2c1=N[C@H]1CC[C@H](CN2CC[C@H](O)C2)CC1 473164824 BEDOOTCGFBCMAP-LWYYNNOASA-N 453.587 1.863 0 1 JDAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc1)CC2=O 587483674 FRFIPICNZMVIRE-SBUREZEXSA-N 490.534 1.832 0 1 JDAF Cn1c(Cc2nc3c(F)c(F)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)(O)O)C(=O)O)cc21 13860240 CONRXXQNDSIPIL-ZDUSSCGKSA-N 493.363 1.679 0 1 JDAF C=C1C(=O)O[C@@H]2[C@@H]3C(COC(=O)C(=O)O)=CC(=O)C3=C(C)C[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12 15110397 AUULYUITRYGGJX-UPZYVNNASA-N 482.441 1.418 0 1 JDAF biogenic Nc1nc(SCc2ccc(Br)cc2)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 17313837 ACESJTDCKDSICF-KBNOKHGBSA-N 468.333 1.075 0 1 JDAF COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccccn2)N(CCCC(=O)O)[C@@H]1c1ccccn1 28970766 XLFJRJNUSLQVFR-JVSBHGNQSA-N 455.467 1.587 0 1 JDAF Cc1ccccc1NC(=O)Cc1ccc(Nc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 36272371 GSNAEQKSRSPWCT-SKSFXJLCSA-N 490.520 1.671 0 1 JDAF CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)cc1 40891572 YOJBVDOLDVVFSO-YSIASYRMSA-N 479.599 1.990 0 1 JDAF 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 82230502 ATDILMLBOZKFGI-CFHGLJHFSA-N 459.539 1.718 0 1 JDAF Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Br)cc3)O2)c(=O)[nH]c1=O 95575270 KEWDTHJVYAMYOR-BFHYXJOUSA-N 455.334 1.243 0 1 JDAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCCCN1CCOCC1 95907812 NMJCGGDCVBJZJZ-POAQFYNOSA-N 470.517 1.223 0 1 JDAF N[C@@H](Cc1ccccc1)[C@]1(O)N=C(C2=N/C(=C\c3ccc(O)cc3)C(=O)N2CC(=O)O)CS1 98208740 XPQLTRRXETWBBT-IGJXYHSOSA-N 466.519 1.462 0 1 JDAF in-vitro CN(C)C[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)C2)ncn1 114583921 NDZNDPNVCPKYMJ-LCIUTUHKSA-N 477.587 1.102 0 1 JDAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12CCc1ncccc12 961953265 QKNWPWGQVBNTQS-PNIUZAESSA-N 484.556 1.963 0 1 JDAF CC(=O)N[C@H]1C(C)(C)[C@@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1(C)C 1772592587 YDIFEFPNSYEYIB-BGYRXZFFSA-N 466.590 1.654 0 1 JDAF CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(Cc4cn(-c5ccc(C)cc5)nn4)CC3)nc21 1857632512 YUSRJSCFHDAJPS-UHFFFAOYSA-N 474.525 1.721 0 1 JDAF Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)C4CC4)C[C@@H]3C(=O)NCCN(C)C)cc2c1 1911586591 PKTCAWOZYIDOCG-ICSRJNTNSA-N 475.615 1.067 0 1 JDAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccc(OC)cc2)C(=O)[C@H]2C[C@H](O)CN23)cc1 2356371116 GRSUHQHBAXQWKR-SIKLNZKXSA-N 451.523 1.262 0 1 JDAF CC=CC=CC(=O)N[C@H](CC(=O)N[C@H](C(=O)[C@H]1C(=O)NC(=O)[C@@H]1C)C(C)C)c1ccccc1 2356692452 WMLLJSBRSSYYPT-IIPCHUTBSA-N 453.539 1.985 0 1 JDAF CC[C@H](O)[C@H](O)CCC[C@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H]([C@@H](O)CCC3=C[C@H](C)OC3=O)O2)O1 2356706103 RZVKYVSXKFHNGM-GZJWUXKESA-N 456.576 1.757 0 1 JDAF COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1 13484830 WKCLNKNXMSVMEW-MHDRDXSQSA-N 460.435 1.389 0 1 JDAF C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2nc3ccc(Cl)cc3s2)C1=O 14950100 KOOMWRKYGHYHOT-FZMZJTMJSA-N 472.976 1.076 0 1 JDAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CC[C@@H]2CNCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1 14960581 WYRQQFDMLRUZJT-YOZOANEFSA-N 496.718 1.588 0 1 JDAF COc1cc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1 40879009 ZIAAOWBXSQBCFH-UHFFFAOYSA-N 497.537 1.849 0 1 JDAF CCOC(=O)c1cn(C[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](SCC)[C@@H]2SCC)nn1 53294956 MSZLQJOZLRZDHT-KCYZZUKISA-N 469.589 1.454 0 1 JDAF O=C(CN1CCC[C@H](NS(=O)(=O)c2cc3ccc(Cl)nc3s2)C1=O)N1CCCC1 73168652 RPCVORVROHQXIR-ZDUSSCGKSA-N 456.977 1.841 0 1 JDAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCCCN3CCOCC3)c2cc1OC 82125362 XCOOTHMRLLVLNH-KRWDZBQOSA-N 458.563 1.496 0 1 JDAF CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)CO)OCC 82213974 QNDRJLHRTYNHMW-DBVUQKKJSA-N 486.502 1.944 0 1 JDAF Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccccc3)O2)c1 95886044 CHNLVZZEOGEREF-MYGLTJDJSA-N 471.558 1.310 0 1 JDAF O=C(CCN1CCCCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO 95905720 AIMSDYMBIWUTBJ-HMXCVIKNSA-N 471.595 1.395 0 1 JDAF CNc1nc2cc(F)ccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 218290475 VGGUTUNICSQBCV-ZDUSSCGKSA-N 476.534 1.874 0 1 JDAF Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3C[C@@H]4OCCO[C@@H]4C3)n2)cn1 221383267 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C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O 37319627 RQTRWPHICBJXKC-RYGJVYDSSA-N 478.505 1.054 0 1 JDAF biogenic NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O 39812001 YRHRGNUAXGUPTO-ACIOBRDBSA-N 479.581 1.464 0 1 JDAF biogenic Cc1cn([C@H]2C[C@H](Nc3nnnn3-c3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O 73198742 JYARFFVISXLCCJ-BFHYXJOUSA-N 487.826 1.253 0 1 JDAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C 82235832 DMFXJVWPXDGDCZ-LMMKCTJWSA-N 462.616 1.736 0 1 JDAF COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C 95692856 ALCDIEWMKTXBKO-YZVOILCLSA-N 471.576 1.037 0 1 JDAF Cn1cnc(CCNC(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccccc3)O2)c1 95754274 CHNLVZZEOGEREF-KJJMTIBFSA-N 471.558 1.310 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)C3CC3)cccc2C1=O 95845919 GZDKJNQYYSUZFY-GLJUWKHASA-N 453.561 1.147 0 1 JDAF Cc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C 100320814 BGKHIKCFNCIYGU-ZVDOUQERSA-N 493.630 1.432 0 1 JDAF 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 101726891 KDGIJHBFUTXCFV-VFPNFYTQSA-N 458.518 1.762 0 1 JDAF C[C@@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](OC[C@H]5O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 118935072 RHMPRGRMPQFVCB-FSVAHLBPSA-N 498.657 1.326 0 1 JDAF N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3C(=O)O)CS[C@H]12)c1ccccc1 139823387 MDASUDYFVMPWLL-CBGDNZLLSA-N 467.503 1.366 0 1 JDAF C[C@H]1CN(C[C@@H](C)CO)CCN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 149410270 WUKACVLKPDYSHD-CVEARBPZSA-N 455.563 1.862 0 1 JDAF COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 149839454 KDDQCSIQSVBYCI-MRXNPFEDSA-N 492.579 1.846 0 1 JDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N[C@@H]5CCNC5)s4)nc23)N1 205042446 UYPRDHJWGXOSJZ-QVYJARAXSA-N 478.538 1.304 0 1 JDAF 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CN[C@@H](CC(C)C)C(=O)N1CC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1 13862037 FENBNSNVOOUUMD-ACRUOGEOSA-N 474.602 1.858 0 1 JDAF CC(=O)OC[C@H]1O[C@@]2(Cc3c(cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O2)[C@@H](O)[C@@H]1O 14657694 JPQIZNMBTLLOPM-SQMBMXPBSA-N 456.403 1.186 0 1 JDAF COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](C)N)CC2)cc1 15970851 IQQTXPAGMXORCF-FDDCHVKYSA-N 466.582 1.625 0 1 JDAF biogenic CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)OC(C)(C)C 26752137 SJQQLUSBNNZLDG-GJZGRUSLSA-N 472.583 1.005 0 1 JDAF CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 28468229 AFPXRCJVDFTWMT-JBACZVJFSA-N 451.506 1.399 0 1 JDAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCCCCO 29049437 ZMPOVDIWAIRCEG-HXUWFJFHSA-N 489.621 1.234 0 1 JDAF CC(C)(C)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 40520591 IZGGSVOKYXICQD-QYXIMHSNSA-N 454.604 1.765 0 1 JDAF 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465.576 1.003 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccc3)O[C@H](CO)[C@H]1O2 95899428 ZGPZPRIHCSVXMM-PMTIONAUSA-N 453.539 1.888 0 1 JDAF CCOc1ccc([C@H](C)NC(=O)[C@@H](CC2=CC=C(OP(=O)(O)O)CC2)NC(C)=O)cc1C(N)=O 96142615 BBLPFWBQKFJGCF-ORAYPTAESA-N 495.469 1.970 0 1 JDAF CS(=O)(=O)N(C[C@H](O)CO)c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142477479 IBMZUIVZLBHAMG-HNNXBMFYSA-N 476.486 1.293 0 1 JDAF CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(C)=O)[C@@H]1OC(C)=O)[C@@H]32 144149747 RJEJNPYXHOZAJG-QHSXUUMZSA-N 469.582 1.604 0 1 JDAF Cc1nnc2c(NC3CCN(S(=O)(=O)[C@H]4CCNC4)CC3)cc(N(C)Cc3ccccc3)nn12 213535085 LOJHLHAHXFZMEK-FQEVSTJZSA-N 484.630 1.637 0 1 JDAF COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccn2C)=N[C@H]1c1ccc(F)cc1Cl 215290115 AWHUGQZQIZJICG-WMZOPIPTSA-N 491.907 1.516 0 1 JDAF C/C=C(\C)C(=O)O[C@H]1[C@H]2OC(=O)[C@@]3(C)[C@@H]1C[C@]14C2=CO[C@H](OC(=O)CC(C)(C)O)[C@@H]1C[C@H](O)[C@H]34 238762250 YFICAUKQIDAHTG-GSUKYANWSA-N 476.522 1.757 0 1 JDAF CNS(=O)(=O)NCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586942574 NHQCPABKEFASCD-UHFFFAOYSA-N 463.463 1.936 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)c1OC 1772578324 YAKBEHURGKPCQY-FXAWDEMLSA-N 478.488 1.583 0 1 JDAF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](OC(C)=O)C[C@](C)(O)[C@@H]3[C@@]23OC(=O)C(COC(C)=O)=C13 2356522971 AZSHWYRWWZAIDU-KPHWGRQPSA-N 462.495 1.762 0 1 JDAF CC[C@H](C)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=C[C@H](C)[C@H](O)[C@]3(C)[C@H]3[C@@]24CO[C@@]3(O)[C@@H](O)[C@H](C)[C@H]14 2356761137 KXHFCVCGLMJHRS-NTJGJGIOSA-N 478.582 1.801 0 1 JDAF C[C@@H]1NC(=O)c2ccccc2NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2NC(=O)[C@H](C)N(C)C1=O 2356793963 KUXLNZPWYWBNQT-QYWGDWMGSA-N 491.548 1.847 0 1 JDAF CN(C)c1ccc(C(=O)N2CCN3C(=O)[C@@H]4C[C@@H](OCc5ccc(F)cc5)CN4C(=O)[C@H]3C2)cc1 3842050 IBWHTUXTALRNKX-XPWALMASSA-N 480.540 1.745 0 1 JDAF biogenic CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)CN21 12530390 LZEQWOSVLSDPAC-UXLLHSPISA-N 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C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356379102 HXDUGHMQOCBJOT-XRFBXWKUSA-N 484.674 1.582 0 1 JDAF CCOC(=O)N1CCC(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)CC1 4104214 HRLQIBPBDOJOBR-OAQYLSRUSA-N 494.614 1.636 0 3 JDAF COc1ccc(CCNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 9662278 YLSASQGFYNVMPI-KRWDZBQOSA-N 483.974 1.629 0 3 JDAF CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)CO)OCC 4500118 QYIIIOLBCJTQBJ-UHOSZYNNSA-N 456.476 1.936 0 1 JDAF 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 15956866 JQRKZEFSRLKYRD-OBWXTZQISA-N 484.509 1.662 0 1 JDAF biogenic CC(=O)SCCOP(=O)(OCCSC(C)=O)OC[C@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)O1 26570068 PIVYDOWNVLGEEG-ZBFHGGJFSA-N 496.500 1.932 0 1 JDAF CN[C@H]1CN(c2nc3c(cc2F)c(=O)c(/C=C/C(=O)OC)cn3-c2nccs2)C[C@@H]1OC 26951752 RNPPZKFAYFQRPP-SWJNODNISA-N 459.503 1.591 0 1 JDAF COC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2OC2Sc3ccccc3S2)c(=O)n1 28461799 POTZPXDBOBWOMZ-JUTUQKRISA-N 453.498 1.239 0 1 JDAF CC(C)=CC(=O)O[C@H]1[C@@H](O)O[C@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@H]1O 28652360 XSVRTNDEOWGZRL-WAFPUELGSA-N 470.474 1.400 0 1 JDAF biogenic,in-vitro CCCCCN[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 40737233 WTQDBMGOLXKXQG-JIAAILLZSA-N 476.570 1.829 0 1 JDAF Cn1cc(C(N)=O)c2c1-c1nc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)ncc1CC2 64526296 LDTOTGIFPXIEOT-UHFFFAOYSA-N 466.567 1.945 0 1 JDAF COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCc1cn(-c2ccccc2)nn1 66074733 PXYCKUQRBBMXGD-IBGZPJMESA-N 495.561 1.839 0 1 JDAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)c3cc(OC)ccc3OC)C2)c1 82213977 RMFDESKSVWHHIW-PZJWPPBQSA-N 458.511 1.621 0 1 JDAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 95728482 LFVLSDZMHUNWKY-STSQHVNTSA-N 484.597 1.997 0 1 JDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CCN(C(=O)CN(C)C)CC1 95868544 RPDWDOISFHHYBD-OAQYLSRUSA-N 485.629 1.046 0 1 JDAF CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1C(=O)NC1CCCC1 95879930 OFWUTFFEQKCVEQ-MMKMLUHNSA-N 466.542 1.057 0 1 JDAF COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1 95899882 RCBDNEMZFIPFEJ-ZLTNCQPASA-N 494.541 1.774 0 1 JDAF Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)cc1 95905963 JNQCDEDTVXNJSO-KSEOMHKRSA-N 467.632 1.564 0 1 JDAF CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@H]3CCCCC(=O)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 103524622 WFGBPHJPDNTMIG-VYKMQJMMSA-N 456.587 1.867 0 1 JDAF biogenic,in-vitro COC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](N)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12)c1ccccc1 148105422 JEWJHSMIAZFDAA-YSSFQJQWSA-N 478.509 1.532 0 1 JDAF COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 195499241 JXIVFVSAUPKENQ-HBVFZEQNSA-N 493.472 1.436 0 1 JDAF 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CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@H]5C[C@H]6[C@H](OC)[C@H]5[C@](O)(C[C@H]6OC)[C@@H]([C@@H](OC)[C@@H]23)[C@@H]14 263591879 VBOMZXYQMCEYLU-YQRYVNFSSA-N 451.604 1.156 0 3 JDAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1 4417118 WRTGNFMAFYCDMN-VJBMBRPKSA-N 483.565 1.986 0 1 JDAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1[C@@H]1OC(=O)c2c1ccc(OC)c2OC 16043227 LGZPVZJBDYTOBN-YGKZAACZSA-N 482.489 1.764 0 1 JDAF biogenic O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCNN3CCOCC3)c(F)cc1-2 19172436 YOAYRBMFVGMLAA-UHFFFAOYSA-N 472.542 1.744 0 1 JDAF CC(C)CC(=O)N[C@H](C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)NC(C)C)C(C)C 28007632 JVBPNHQVVSXGIC-WEMPKCCASA-N 470.655 1.485 0 1 JDAF COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(F)c1 32036253 ZLKDSPLZJLOTCV-HNNBLBDISA-N 483.389 1.793 0 1 JDAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 40368680 RNPUWAJBSRENND-PDWMJMLSSA-N 451.980 1.395 0 1 JDAF 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LNFKALZNQFQNIB-DYBPIXIDSA-N 458.555 1.740 0 1 JDAF biogenic CNc1nc(Cl)nc2c1ncn2C[C@H](COP(=O)(O)O)COP(=O)(OC)OC 13864020 VXJKJEPLVWDJDH-MRVPVSSYSA-N 459.720 1.664 0 1 JDAF COC(=O)/C=C\C(=O)N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 40506563 PQKHESYTSKMWFP-UKWZCPDLSA-N 454.523 1.170 0 1 JDAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)c2ccc(C)[nH]c2=O)CC1 40949465 WXSVQFOVEKTTIL-UHFFFAOYSA-N 462.934 1.979 0 1 JDAF Cc1cc(=O)oc2c3c(ccc12)OCC(CN1CCN(C)CC1)(CN1CCN(C)CC1)C3=O 49045355 YQXWQZJYTUXVTP-UHFFFAOYSA-N 454.571 1.158 0 1 JDAF COc1c(C(=O)NC2CCN(C(=O)CO)CC2)n(C)c2cc(C)n(CC(=O)c3ccccc3)c(=O)c12 95561699 JTZYKCUYXDNHAG-UHFFFAOYSA-N 494.548 1.253 0 1 JDAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1Cc1cocn1 95880061 ILAJBYNVSLPLRM-YXPKMTABSA-N 461.522 1.588 0 1 JDAF CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)cc3)cc2s1 144085813 CVEXJBQHYSDJPY-MRXNPFEDSA-N 471.557 1.593 0 1 JDAF CCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 169340874 VBPODEAYFUFNNY-WKTFTIARSA-N 454.604 1.909 0 1 JDAF C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)[C@]2(CC[C@H](O)C2)C(N)=N1 217746587 PAJSDOHDTCSASR-WVFSVQOHSA-N 464.494 1.897 0 1 JDAF COc1ccc2nccc(CCN3C[C@H](O)[C@H](CNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 299807622 LKLIKCWTSLVFQZ-APWZRJJASA-N 480.594 1.703 0 1 JDAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](N)CP(=O)(O)O)nc1-2 586921201 AKQZCWXSTMHESA-ZDUSSCGKSA-N 483.404 1.663 0 1 JDAF CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586948584 JUAYJGQYHDILMO-UHFFFAOYSA-N 457.556 1.275 0 1 JDAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587218127 HCTCHGIKKFFNOY-BQBZGAKWSA-N 453.324 1.436 0 1 JDAF COC(=O)c1nnn(C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC 587582606 QEDSZUYXDUPPQJ-OYHNWAKOSA-N 453.407 1.977 0 1 JDAF 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 2356711205 NKNHYXCDCIOHRT-DIMWXOBFSA-N 466.527 1.001 0 1 JDAF CC(C)C=CC(=O)N=c1ccn([C@@H]2CC[C@H](O[C@@H]3C[C@H](O)[C@H](N(C)C)[C@H](C)O3)[C@H](C)O2)c(O)n1 2356789343 DDSHZRKIZQXRKX-QGYALNPHSA-N 478.590 1.737 0 1 JDAF COc1cc(-c2ccccc2)c(O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1-c1ccccc1 2356797723 OJAMWLOFOSLRTK-JYBMQGPYSA-N 454.475 1.914 0 1 JDAF CC1=C(CCO[P@](=O)(O)OP(=O)(O)O)S[C@H]([C@@H](O)C(C)C)N1Cc1cnc(C)[nH]c1=N 2356825072 HBPOSNQXCJAIPH-GOEBONIOSA-N 498.435 1.937 0 1 JDAF Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NC[C@@H]4COc5ccccc5O4)C3)ccc21 6577133 OJZOOFSTPKMRFZ-HZPDHXFCSA-N 487.534 1.488 0 3 JDAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O 61920968 UGSZTHJWEVAHMW-IBGZPJMESA-N 469.586 1.354 0 3 JDAF CC(C)(C)S(=O)(=O)N1C[C@H]2C(=C(CCO)C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)[C@@H]1CCO 61924372 WNXNLSJHLOJUCM-XODKDNOYSA-N 476.595 1.686 0 3 JDAF COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1 3964490 KQHKTHFVDIBYJZ-UHFFFAOYSA-N 487.604 1.625 0 1 JDAF COC(=O)[C@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)C1CCCCC1 25428955 MUAAGZIZHHMORA-QFBILLFUSA-N 465.572 1.146 0 1 JDAF biogenic CC(=O)N1CCN(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)CC1 64559307 UNFHRYANZAINHC-UHFFFAOYSA-N 469.567 1.906 0 1 JDAF CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@@]23C[C@@H]1C(=O)OC 72142233 IADBSYLLQNLZJS-BKTORNKPSA-N 471.466 1.159 0 1 JDAF CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CC(=O)OC)CC3 82196427 MKKRDHCXPBGFIM-CQSZACIVSA-N 483.525 1.595 0 1 JDAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95715890 NJXXEPUWDZZTQV-ACBJADRSSA-N 453.605 1.508 0 1 JDAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)Cc2cccnc2)CC1 95868817 DPUBXPAXMRNSEN-OAQYLSRUSA-N 498.605 1.983 0 1 JDAF Cc1cc(N2CCOCC2)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)n1 116822978 WWPKAMHGBQCIHB-QZTJIDSGSA-N 478.532 1.550 0 1 JDAF CN(C)S(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NS(C)(=O)=O)ccc2CC3)cc1 165839219 JFNIPJCHDLKSAH-UHFFFAOYSA-N 489.579 1.359 0 1 JDAF COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 222784384 WKDSNZKQGAQZOM-PFKOEMKTSA-N 469.575 1.487 0 1 JDAF CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCc1ccc(S(N)(=O)=O)cc1 299823992 DIEPOGFBCQXYFR-KRWDZBQOSA-N 456.565 1.150 0 1 JDAF O=C1[C@@H]2Cc3nc[nH]c3[C@]3(C(=O)[C@@H](c4ccccc4O)Oc4ccc(O)cc43)N2C(=O)[C@@H]2CCCN12 963221933 OWGJXNUCGDTXNM-JESSQELZSA-N 486.484 1.525 0 1 JDAF CCO[C@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@@]12c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963854001 LJIACVMOHNOWQX-YSUODITOSA-N 479.526 1.511 0 1 JDAF COc1ncc(-c2ccc3nc[nH]c(=NCCN4CCOCC4)c3c2)cc1NS(=O)(=O)C1CC1 1857543639 AGOYGVUBBZTSDK-UHFFFAOYSA-N 484.582 1.771 0 1 JDAF CC=C(C)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(=C[C@H](C)CC(C)=CCO)CCC=C(C)CO)O[C@@H]1CO 2356523212 KJKMDQPALCGGPF-UWJJGNMHSA-N 498.613 1.888 0 1 JDAF OC1=C2N=C(Br)C3=C2[C@@H]2C4=C1NCC[C@]41C=C(Br)[C@@H](O)[C@@H]([C@H]1O)N2CC3 2356827916 IQPVKZQBYPMXOB-HUIPPAIASA-N 483.160 1.578 0 1 JDAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)c1ccc2c(c1)OCO2 2356829232 IWFODXWVNZYGRL-GIVPXCGWSA-N 464.570 1.468 0 1 JDAF O=C(NCc1cccs1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(-n4cccn4)cc3)[C@@H]12 2356833987 KKSMNZNYIBGQGL-RMMWZPCPSA-N 469.592 1.424 0 1 JDAF CS(=O)(=O)Nc1ccc(C(=O)NCCNC[C@H](O)COc2cccc3ccccc23)cc1 26727859 WGTVKHAVRPKNHC-FQEVSTJZSA-N 457.552 1.971 0 1 JDAF CC(C)Nc1ncc(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 28964111 SIAKHDMWYDCMCW-UHFFFAOYSA-N 477.525 1.611 0 1 JDAF COC(=O)[C@H](NC(=O)[C@@H]1[C@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)CSC)C(C)C 33916828 YFIWIZBMXOSFQD-NXHRZFHOSA-N 486.541 1.733 0 1 JDAF biogenic CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)NC[C@@H]1C 95865290 QXYUWGLBJNPRKS-KHYOSLBOSA-N 465.576 1.315 0 1 JDAF CN1CCN(C(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(C5=CCCC5)c4=O)[C@@H]3N2Cc2nccs2)CC1 95880059 UMVXYTNTSOCGOT-JVODISISSA-N 495.649 1.810 0 1 JDAF CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1 95885607 ZJDAXFOQVWEBOA-YSFYHYPLSA-N 455.546 1.532 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@H]1O2 95901265 DUSCJMFGRWSYEJ-NARIEAHCSA-N 474.602 1.173 0 1 JDAF O=C(c1nn([C@H]2CCCN(C3COC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112943281 UDGRXBYGXYOMBG-INIZCTEOSA-N 472.567 1.346 0 1 JDAF [3H]C([3H])([3H])Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@@H]12 169307157 NDCFGYFBDZLTJB-JHTLXAIPSA-N 475.739 1.060 0 1 JDAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]3CC[C@](C)([C@H](O)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC3=CC[C@H]12 255221523 JPFSFWZXKOQFLE-DKWBVTKHSA-N 484.630 1.104 0 1 JDAF COc1cc(-c2cc(C(=O)N[C@H]3CC[C@H](NC(=O)C(C)(C)O)CC3)c3c(N)ncnn23)ccn1 261182806 WLHGRZHPZGTTDT-SHTZXODSSA-N 467.530 1.310 0 1 JDAF CCO[C@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@]12c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963853999 LJIACVMOHNOWQX-RFYUBQRZSA-N 479.526 1.511 0 1 JDAF C[C@@H]1C[C@@H]1C(=O)N[C@H]1CC[C@H](Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)CC1 1772577946 DTHKOXUXMYRVNZ-VHQMHZFVSA-N 478.557 1.979 0 1 JDAF COc1cccc(N2CCN(C(=O)CCNC(=O)c3c(O)c4ccccc4n(C)c3=O)CC2)c1 1772580011 FOVJNTQVMYZDAH-UHFFFAOYSA-N 464.522 1.721 0 1 JDAF COc1cc(Cc2c[nH]c(=N)[nH]c2=NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc(OC)c1OC 1857654695 FZYRYXMWKVSFHH-SFHVURJKSA-N 476.537 1.917 0 1 JDAF CC(=CCO)CC[C@@H]1[C@](C)(O)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 2356441472 UFXMFRIIPSDFDL-CIEYIOSHSA-N 472.619 1.104 0 1 JDAF CCCC(=O)O[C@@H]1CC(=O)O[C@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H]1C 2356696290 SCMBWQXJBMNKMM-CBBSBYJHSA-N 450.444 1.038 0 1 JDAF O=C(O)[C@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)C2)NS(=O)(=O)c1cnoc1 13440618 MKIGTYOZNUPATH-SFHVURJKSA-N 477.543 1.100 0 1 JDAF O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)C2CCN(C3CCNCC3)CC2)C1)c1cccnc1 27626115 OSWCPUORIOBICX-IRLDBZIGSA-N 471.602 1.416 0 1 JDAF COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1C[C@H](NC(=O)C=C(C)C)CN1C(=O)C=C(C)C 35329036 XRQSRLQTPDMXPL-ILWGZMRPSA-N 485.581 1.914 0 1 JDAF biogenic N[C@@H](CC(=O)N1N=CC[C@H]1C(=O)NCc1cccc(OCC(=O)O)c1)Cc1cc(F)c(F)cc1F 40423247 JOXLFBURLVZKGX-QRWLVFNGSA-N 492.454 1.730 0 1 JDAF CC(=O)O[C@H]1C[C@]2(C)[C@H]3[C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C[C@H]1O 49872391 CXNYADIRHYEVFV-GYLBQXLSSA-N 490.549 1.048 0 1 JDAF O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CC1)CC3)NC[C@@H]1CCCO1 82196364 RNPZYLZJVXJGBM-SFHVURJKSA-N 475.549 1.982 0 1 JDAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCN(c2ccccc2)CC1 95675948 PZEUIISKRRGKSB-WWNPGLIZSA-N 491.585 1.751 0 1 JDAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95711336 MBQCYSIZLQNGKZ-FVJLSDCUSA-N 477.583 1.622 0 1 JDAF 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C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 61945568 PGVYAARZEICSIA-NPPFBWRTSA-N 473.574 1.633 0 3 JDAF C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)[C@@H]1C 9438573 XPZWMJRAJFAMQJ-QMTMVMCOSA-N 456.536 1.944 0 1 JDAF O=C(CCc1ccc(O)cc1)O[C@H]1CC(O)(C(=O)O)C[C@H](OC(=O)CCc2ccc(O)cc2)C1O 14684812 NQPMEHQEMJFIFM-BVUOJPEUSA-N 488.489 1.457 0 1 JDAF biogenic CN1CCN(c2ccc3nnc(CCC(=O)NC4CCN(Cc5ccccc5)CC4)n3n2)CC1 20530517 ZWHSYLKAJDDOME-UHFFFAOYSA-N 462.602 1.590 0 1 JDAF COc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2-c2ccc(N(C)C)cc2)cc1 25220161 MIIPQNTXXJAAGI-ANULTFPQSA-N 450.499 1.552 0 1 JDAF biogenic CC[C@@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1 26258443 BRBJBKGSGUBGLP-JSGCOSHPSA-N 467.486 1.368 0 1 JDAF N#Cc1ccc(OCCN2C[C@@H]3CN(CCNS(=O)(=O)c4cccc(F)c4)C[C@H](C2)O3)c(F)c1 35835201 TWZKRDAVVYGHAT-BGYRXZFFSA-N 492.548 1.579 0 1 JDAF O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CN1CCCC1 40976614 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C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)c(F)c2)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O 145948518 ZOLQRFPIPJIMES-OTYXRUKQSA-N 465.459 1.613 0 1 JDAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c(C)cccc1C)C(N)=O 169308471 XAJGBUZQZJQFDK-HJOGWXRNSA-N 480.609 1.699 0 1 JDAF CN1C(=O)[C@]2(O)c3c([nH]c4ccc(Cl)cc34)[C@]3(O)C(=O)c4cc(Cl)ccc4N3[C@]2(O)C1=O 205755359 YQZYUWXDWOBJTE-HKBOAZHASA-N 474.256 1.211 0 1 JDAF CCC(=O)N[C@H](c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccc(F)nc3)cc2s1 206749568 WGJYNLLWZLYSJS-QGZVFWFLSA-N 491.530 1.789 0 1 JDAF N[C@@H](Cn1c(=O)ccc2ncc(F)cc21)[C@H]1CC[C@H](NCc2ccc3c(n2)NC(=O)CO3)CC1 299821821 MLJAZWVARQBZJC-ZVZYQTTQSA-N 466.517 1.937 0 1 JDAF COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)N=c4cnn(C5COC5)[nH]4)cc3C2)c1 473121170 FWHOGKGECLFNKI-UHFFFAOYSA-N 469.523 1.166 0 1 JDAF Nc1ncc(-c2cccc(N3CCOCC3)n2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1 1772618031 WFUUKKJTZMFANX-UHFFFAOYSA-N 475.557 1.532 0 1 JDAF COc1ccccc1N1CCN(C[C@H](O)CN2C(=O)N[C@@](C)(c3ccccc3F)C2=O)CC1 1857537774 CKKBBMDBHFJPLE-XDHUDOTRSA-N 456.518 1.784 0 1 JDAF CCOC(=O)[C@@H]1[C@@H](C(=O)O)N1C(=O)[C@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C 1857653461 RFWADYINZKEXSB-HQTAAMMASA-N 469.535 1.144 0 1 JDAF COc1ccc2c(c1)N(CC=C(C)C)C(=O)[C@@]21[C@H](C=C(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@@]2(O)[C@H]1O 2356578621 YPSDDVCGIHETLQ-JKFFFWQZSA-N 495.576 1.477 0 1 JDAF CN1[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)CNC(=O)[C@H]2[C@H]1CCN2C1CCOCC1 2356848711 PHTGYMKJOFNAMS-VDKIKQQVSA-N 469.630 1.168 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccccc3)CN21)NCc1ccc(F)cc1 12530435 YEPIMOYXXUZVEU-ZVDOUQERSA-N 474.558 1.142 0 1 JDAF biogenic COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1 14965949 QCINIJBXZXYDNS-VMXHOPILSA-N 490.601 1.114 0 1 JDAF CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N/CCN2CCN(Cc3ccccc3)CC2)CC1 22796530 PAQKGNKIEUYUOB-FVNHVHOESA-N 469.586 1.214 0 1 JDAF CC(C)Nc1ccnc(N2CCN(C(=O)[C@H]3Cc4cc(NS(C)(=O)=O)ccc4N3)CC2)c1 27520619 YWHCGIKUIBVMGW-HXUWFJFHSA-N 458.588 1.959 0 1 JDAF aggregator CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C([C@H]1C(=O)[C@@H]3CCC[C@@H]3N(CC3CCC3)C1=O)N2 40915798 UZEOLFZJPWTEHJ-UWWQBHOKSA-N 494.595 1.567 0 1 JDAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)OCCN(CCN)CCO)cs1 82072917 MNJGZEPEEGAGFT-IBGZPJMESA-N 476.599 1.610 0 1 JDAF COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NCCCN3CCOCC3)c2cc1OC 82119724 TUOZJVFNEJDHQU-INIZCTEOSA-N 458.563 1.483 0 1 JDAF O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95676030 NHCHTYGGSDNPNS-MDKPJZGXSA-N 480.514 1.448 0 1 JDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)COC)[C@H](C)CO2 95688472 LPUASZNJMDRPQZ-JXXFODFXSA-N 465.547 1.251 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1 95906056 XYWSMZPMUNHWKG-NHTMILBNSA-N 485.606 1.697 0 1 JDAF COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3C[C@@H]4CN(C(=O)c5ccccc5)C[C@@H]4C3)c12 144532685 VBVXAAKYUMLCAV-HDICACEKSA-N 499.531 1.874 0 1 JDAF COc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1 169354076 NBGOQUKSSZOVOU-UHFFFAOYSA-N 464.526 1.385 0 1 JDAF COC(=O)[C@H](CO)Oc1ccc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)cc1OC 207768077 KMPXYDZKAKLDTC-WTNAPCKOSA-N 462.495 1.751 0 1 JDAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(S)nc(S)nc4[nH]3)CC2)CC1 586956097 UJGNFMJVIRZFMF-UHFFFAOYSA-N 471.634 1.243 0 1 JDAF C[C@@H]1C=CC=CC=CC=CC=C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2N)[C@@](C)(O)C=CC=CC(=O)NC1 2356325683 QAYDTFSWPPJOQZ-TZJWSJTISA-N 472.582 1.187 0 1 JDAF COc1c(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(C)c2c(=O)cc(-c3ccccc3)oc12 2356517220 BGZWDGSTBPMGPA-AEROJUMVSA-N 458.419 1.048 0 1 JDAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(C2(O)CCCC2)nn1 2356870641 XTJJOGUVABVEQV-FHWLQOOXSA-N 453.543 1.795 0 1 JDAF COc1nccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)s2)n1 13800339 IPTDWSONQGTYHA-INIZCTEOSA-N 486.579 1.577 0 1 JDAF CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](Cc3ccc(N)nc3)[C@H]2C(=O)O)CC1)C(C)C 26295742 OPVCKXDYYOWSPN-AEFFLSMTSA-N 475.546 1.673 0 1 JDAF Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)[S@](=O)[C@H]12 28755445 IIVFKZIJLAWXCY-PMUXZNQSSA-N 451.888 1.564 0 1 JDAF CC1(C)O[C@@H]2[C@@H](Cn3cc(COc4ccc(Cl)cc4)nn3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 40900292 OHRLMHDIFRRMKH-NXWXRZEISA-N 475.889 1.478 0 1 JDAF O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)NN1CCCCC1 45357767 TWCCZQFICQQJLA-UHFFFAOYSA-N 468.562 1.734 0 1 JDAF CC(=O)c1cc(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C 53295198 CVWGXRGATRNFPQ-LLVKDONJSA-N 491.257 1.730 0 1 JDAF NCCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82235277 HYNYIFGPYAQYQS-TUACAJSNSA-N 497.640 1.752 0 1 JDAF NC1(C(=O)N[C@@H](CCS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 95585005 YZSVVNBHGXXQBM-KRWDZBQOSA-N 492.005 1.445 0 1 JDAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO)c1ccc2c(c1)OCO2 95676140 PWRMKQUARCEQEU-DXIQSLLYSA-N 476.551 1.563 0 1 JDAF Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2C)[C@@H](CO)O1 95677519 NMMAJMJUDCVZMW-XUVXKRRUSA-N 482.624 1.859 0 1 JDAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc2c(c1)OCO2 95868049 FIHAPKYKSVXIGL-DRSNIGMVSA-N 483.477 1.657 0 1 JDAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@@H]1O2 95900523 NDUFHUOGHUIKBH-OFYLTFBOSA-N 461.559 1.258 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNS(=O)(=O)Cc3ccccc3)O[C@@H]2CO)cc1 95906500 AAPXGHZDIBGLGA-CEMLEFRQSA-N 482.624 1.692 0 1 JDAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cnccn1 95906580 WWMPYXXHSSZZRZ-KYJSFNMBSA-N 454.936 1.137 0 1 JDAF CC[C@@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1cccnc1 96272330 UEPVYKIVAGONNM-MAUKXSAKSA-N 487.944 1.988 0 1 JDAF O=C(NCc1ccc(S(=O)(=O)N2CCN(C3COC3)CC2)cc1)N1Cc2ccncc2C1 96283116 PSVXBUFAMFAGRK-UHFFFAOYSA-N 457.556 1.012 0 1 JDAF Cc1ccc(C(=O)N[C@@H]2[C@H](O)[C@@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@H]2CO)cc1 253640348 LDARQNUFKQRDEU-BDLQGWJCSA-N 452.515 1.538 0 1 JDAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](S(C)(=O)=O)C2)CC1 261089338 DFAWVLZTBIZEKT-JYJNAYRXSA-N 455.606 1.402 0 1 JDAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc5c(cc4[nH]3)NC(=O)CO5)cc2)CC1 586957266 VAGRMGHPUYZSTH-UHFFFAOYSA-N 455.496 1.414 0 1 JDAF O=C(COc1ccc2cnn(C3CCNCC3)c2c1)NC[C@@H](O)CN1CCc2ccccc2C1 1772605775 BPCBLCQMCNDJJR-HSZRJFAPSA-N 463.582 1.875 0 1 JDAF CS(=O)(=O)c1ccc(OCC2(CNC(=O)c3nc4ccccc4[nH]3)C[C@H](O)[C@@H](O)C2)cc1 2356301416 GQSAAUZRXRHQMQ-OALUTQOASA-N 459.524 1.277 0 1 JDAF C[C@@H]1O[C@H](Oc2cc3oc(=O)ccc3cc2-c2c(O)ccc3ccc(=O)oc23)[C@H](O)[C@H](O)[C@H]1O 2356408018 RTUHGVCDBDVPIC-GEJRMBORSA-N 468.414 1.478 0 1 JDAF C[C@@H]1O[C@H](Oc2ccc(C=CC(=O)OC[C@@H]3CCCN4CCCC[C@H]34)cc2)[C@H](O)[C@@H](O)[C@H]1O 2356520835 AVJNWBOJPTXAPF-JLYCHBBWSA-N 461.555 1.714 0 1 JDAF C[C@@H]1NC(=O)c2ccccc2NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)c2ccccc2NC1=O 2356717243 LBRVMRVQZVQIGN-HRCADAONSA-N 479.537 1.703 0 1 JDAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(S(=O)(=O)c3ccccc3)C[C@H]21)C(C)C 199360442 LNDFMNKSJYVEJT-PBASOCQRSA-N 464.632 1.422 0 3 JDAF CN(C(=O)[C@@H]1Cc2cc(NS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 28530418 YQHGOBDJEDJFJK-VWPQPMDRSA-N 459.568 1.628 0 1 JDAF CCCOc1ccc2c(c1)[C@@H](Nc1ncnc3c1ncn3[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CCC2 36271876 KBFKVYVKGVMQFS-JTSJECBDSA-N 455.515 1.716 0 1 JDAF OC[C@H]1O[C@@H](n2cnc3c(SCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O 40900227 LYGQSQMEEGKZDL-LSCFUAHRSA-N 453.318 1.493 0 1 JDAF CC[C@H](C)[C@H](OC(=O)[C@H](NC(=O)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C 43119850 INMDIGIRBJJIMD-PNKHAZJDSA-N 458.596 1.948 0 1 JDAF biogenic CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H]1O 59763695 AGQLGMXLTFMOAP-PNNKMJOFSA-N 474.418 1.354 0 1 JDAF in-man COCCN1CCN(c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1 72141075 WHYNFCSKHARUNG-UHFFFAOYSA-N 451.453 1.537 0 1 JDAF O=C(CNC(=O)c1csc(-c2ccc(Cl)cc2)n1)OCCOCCN1CCNCC1 82084867 WDIMNCCYFTUYFP-UHFFFAOYSA-N 452.964 1.658 0 1 JDAF C[C@H](C(=O)NC1C2CC3(O)CC1CC(O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 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O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccccc1 95905628 RAFUGDRBAHSTFO-QRQLOZEOSA-N 450.561 1.317 0 1 JDAF CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)C[C@@H]12 100779108 HQKQACOUFFEUAD-DWBMZANZSA-N 484.501 1.908 0 1 JDAF endogenous,in-man CCN(CC)C(=O)c1c(N2CCN(C)CC2)c2cccnc2n2c(CN3CCN(C)CC3)nnc12 299825916 LUZIYFRYGPWHKW-UHFFFAOYSA-N 479.633 1.259 0 1 JDAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ncccn2)CC1)c1ccccc1 2356485522 JJRPHZZJTZZURO-NJYVYQBISA-N 456.616 1.288 0 1 JDAF CC=C(C)C(=O)OC1[C@H](OC(=O)C(C)=CC)[C@H](O)C(OC(C)=O)[C@@H](O)[C@H]1OC(=O)C(C)=CC 2356606622 WSKYODODCBIABQ-NTEMIINHSA-N 468.499 1.288 0 1 JDAF CCN1C[C@H]2CC[C@H](OC)[C@]34[C@H]2[C@H](OC(C)=O)[C@]2(OCO[C@]25C[C@@H](OC)[C@@H]2C[C@@H]3[C@@H]5[C@@H]2OC)[C@@H]14 2356726000 FCNRROJYYBRQRA-CWEIUQTISA-N 477.598 1.845 0 1 JDAF CN1[C@H]2CCN(C3CCOCC3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCN(c2ccccc2)CC1 2356848708 PHTGYMKJOFNAMS-CUYJMHBOSA-N 469.630 1.168 0 1 JDAF COC(=O)c1[nH]c(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C 2587980 ILENMLMCJPDQJM-ICSRJNTNSA-N 485.537 1.948 0 1 JDAF O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CC(=O)N2CCCC2)CC1 13725926 NLCCZDNKMSQSOH-UHFFFAOYSA-N 466.542 1.330 0 1 JDAF CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@@H]1C(=O)CCC[C@@H]13 36384602 XMPZYFWUZHWNMD-ZRIOUOLESA-N 468.506 1.934 0 1 JDAF O=C([C@H]1CCCN(Cc2ccc(CN3CCC[C@H](C(=O)N4CCOCC4)C3)cc2)C1)N1CCOCC1 36414379 WIEBFBXOXFEDFT-UIOOFZCWSA-N 498.668 1.828 0 1 JDAF COc1c(C)cnc(CN2CC(=O)N([C@H](C)C(=O)NCCN(C)C)c3c(Cl)nc(N)nc32)c1C 43076247 KYOZHNPREAVXSZ-CQSZACIVSA-N 490.996 1.152 0 1 JDAF CCCN1C(N2CCN(CC(=O)c3cc4ccccc4[nH]3)CC2)=N[C@@H]2[C@H]1C(=O)N=C(O)N2C 64361527 LQAUJGPPVLPYJN-PMACEKPBSA-N 451.531 1.131 0 1 JDAF Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](N)C[C@H]4CO)cc3)nn3cccc23)n[nH]1 72183851 INFCIXXPAUHEET-WBVHZDCISA-N 493.597 1.988 0 1 JDAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1 95677102 AOROBJTWHRZKJU-SESVDKBCSA-N 463.556 1.026 0 1 JDAF CN(C)CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)[C@H]2C1 95795688 KSOWFWLRLGXWAU-RQTOMXEWSA-N 464.566 1.115 0 1 JDAF CN(C)CC(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1 95879085 KUWPPDSAVJRXIR-MYSJAJEPSA-N 482.556 1.375 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)C2CCC2)[C@@H](C(=O)NCCc2cn(C)cn2)[C@@H]1CO 95881736 UQZMKBRPQWZRBW-FKOSZSBHSA-N 479.581 1.264 0 1 JDAF COc1cccc(CNC(=O)C[C@H]2CC[C@H](NS(=O)(=O)c3ccccc3OC)[C@H](CO)O2)c1 95906181 CKQMWMYKFHFIHW-DYXWJJEUSA-N 478.567 1.597 0 1 JDAF O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1C[C@H]2C[C@H]2N1C(=O)[C@H](O)c1ccccc1 145789994 LDLADLRJIZAMTO-PPRPKMEESA-N 452.902 1.655 0 1 JDAF O=C(OC[C@H]1O[C@@H](Oc2ccc(OCc3ccccc3)cc2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 299823368 UYWZZXDEDGHMIR-ZANOAUCBSA-N 496.512 1.801 0 1 JDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H](O)[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O 587606865 FIAFKWXRMOHLCN-ZSPFSFLNSA-N 480.469 1.919 0 1 JDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4cccnc4OC)[C@H](O)[C@H]3O2)cc1 2356288542 GOHIDTSEDKBAOJ-GDXKHXNESA-N 457.527 1.181 0 1 JDAF COc1ccc(Cl)c(C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N2CCN(c3ccccc3)CC2)c1 2356299137 YSOYHGVIOWUBMQ-WBADGQHESA-N 475.973 1.390 0 1 JDAF COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(C)=O)c3c(c2c1)C=C[C@@H]1CCC[C@@H]31 2356358683 UQFPWKNAEOHELC-OYGRPVJDSA-N 486.517 1.846 0 1 JDAF O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccc2)CC1 8671958 GDLXTZXKAXNUJM-UHFFFAOYSA-N 470.551 1.728 0 3 JDAF Nc1nc(SCc2ccc(Cl)cc2Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 17301923 BRTBORDKPOJAEA-YGSHXTJESA-N 458.327 1.619 0 3 JDAF CC(C)C[C@H](NC(=O)COc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)O[C@H]1O 13819231 AEXPADQHSRNWGZ-STWLZBDKSA-N 454.523 1.937 0 1 JDAF CN(C(=O)Cn1cccn1)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 14979497 KPJHOLUWNNZYHG-MRXNPFEDSA-N 454.462 1.208 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CN21)Nc1ccccc1 15708088 DRHJDQWYWXCSDB-NSHGMRRFSA-N 460.531 1.464 0 1 JDAF biogenic O=C(O)C[C@@H](NC(=O)c1ccc(/C=C/C(=O)NC2=NCCCN2)s1)c1ccc2c(c1)OCO2 26151078 BFNUKIPKFIGXEA-NFBGWVBBSA-N 470.507 1.901 0 1 JDAF O=C1O[C@@H]([C@H](O)Cn2cc(F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 27548073 ATUWPBHVHXDMNH-MOPGFXCFSA-N 468.437 1.607 0 1 JDAF C[C@@H](C(=O)NC1C2CC3(O)CC1CC(O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 35087365 GRTKULGZKVKGDY-DMPVOBAMSA-N 468.520 1.782 0 1 JDAF COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 36215757 PQKHESYTSKMWFP-IBGZFCJISA-N 454.523 1.170 0 1 JDAF COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(I)cc(OC)n1 95595329 BVAUTKRGQQEKQM-UHFFFAOYSA-N 492.251 1.387 0 1 JDAF O=C(NCc1ccncc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1C(=O)C1CC1 95880802 GDXWOSOADFHGKP-CJTFWIGWSA-N 485.544 1.522 0 1 JDAF Cn1cnc(CCNC(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)c1 95885320 GNGOBGXUZPCGRR-KJJMTIBFSA-N 489.548 1.449 0 1 JDAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95907862 CKSVENPVHSXSPZ-MMOPVJDHSA-N 478.498 1.224 0 1 JDAF CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(OC)C=C[C@@]3(C[C@@H]2NC(=O)/C=C/C(=O)OC)[C@@H]1C5 100687023 XPZPICNKLZXHCW-ITVAAPIFSA-N 480.561 1.991 0 1 JDAF NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1 144443123 CXPHOOFGGKZGTC-IRXDYDNUSA-N 489.550 1.532 0 1 JDAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCN(CCO)CC3)cc2F)cn1 224736115 LVBNWXVOJOIBGZ-UHFFFAOYSA-N 457.531 1.831 0 1 JDAF 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 238733396 LUSHRJRLUBDDTB-MPVYRQAGSA-N 486.517 1.761 0 1 JDAF CC(C)=CCc1cc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238769970 OHCQINPQLKQWBV-WBZOZBAZSA-N 491.581 1.156 0 1 JDAF 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 617995255 ATDILMLBOZKFGI-IRRABLCRSA-N 459.539 1.718 0 1 JDAF CNC(C)(C)C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1 1772607571 VLQWONPSKCCGSA-LMKMVOKYSA-N 495.632 1.092 0 1 JDAF Cc1csc(-c2c(O)nc(N3CCC(C(F)(F)F)CC3)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 1772649323 GRVJZSAMQXWXKY-LTZCYQRMSA-N 489.520 1.907 0 1 JDAF CC=C(C)C(=O)O[C@@H](C)[C@@](O)(C(=O)OCC1=C[C@@H]2[C@H](OC(=O)C(C)=CC)CCN2C1)C(C)(C)O 2356421428 JZEITCZHHKPGHS-LOJFUVEFSA-N 479.570 1.822 0 1 JDAF CC(C)CC(=O)N=c1ccn([C@@H]2CC[C@H](O[C@@H]3C[C@H](O)[C@H](N(C)C)[C@H](C)O3)[C@H](C)O2)c(O)n1 2356789269 DCEQEFBUYWDLKA-PLWXZJPMSA-N 466.579 1.571 0 1 JDAF COc1ccccc1NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 61946272 LJFLDXJAOYTNMN-SPEDKVCISA-N 488.589 1.975 0 3 JDAF CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 768069 OUBMKRXIDGXFRK-HKUYNNGSSA-N 460.600 1.976 0 1 JDAF Cc1cc(CCCSc2c(N)nc(N)[nH]c2=O)sc1C(=O)N[C@@H](CCC(=O)O)C(=O)O 1539232 QSMJJFQXDNSFGZ-JTQLQIEISA-N 469.545 1.077 0 1 JDAF CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O 13439207 RAXXNRHNSSEZHQ-SRVKXCTJSA-N 451.467 1.224 0 1 JDAF Nc1nc(NCCc2ccc(CCc3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13823880 VXQWTVXXNDXJIX-PTGPVQHPSA-N 490.564 1.460 0 1 JDAF O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(c3ncccn3)CC2)C(=O)N1 16052323 FMKQJGOROFNCGM-UHFFFAOYSA-N 458.478 1.652 0 1 JDAF in-vivo C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1 27428214 XVGNAZNOVPHPDB-COPCDDAFSA-N 453.587 1.704 0 1 JDAF COC(=O)N[C@H](C(=O)OC)[C@H](O)[C@@H](C)c1c(C)nc2n(C)c3ncn(Cc4ccccc4)c3c(=O)n12 28102406 DFTLRGMFPKAETQ-IYJAJMOOSA-N 496.524 1.101 0 1 JDAF O=S(=O)(CCCCc1ccccc1)N[C@@H]1[C@H](SC2CCCCC2)O[C@@H](CO)[C@H](O)[C@H]1O 28826567 YKBHMIJRBHCAGE-YFNVTMOMSA-N 473.657 1.802 0 1 JDAF O=c1nc2oc(-c3ccc(I)c(O)c3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1 28948554 NGNSMZWUMDNDPL-NWANDNLSSA-N 470.219 1.607 0 1 JDAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1cccnc1 34873087 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O=C1[C@H]2C[C@H](O)CN2C2(CN(Cc3cnc4ccccc4c3)C2)C(=O)N1Cc1ccccc1F 2356290902 FARHUPQRDMLKLN-NZQKXSOJSA-N 460.509 1.933 0 1 JDAF CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2OC)C=CNC(=O)[C@H](CC(C)C)NC1=O 2356450598 BAVHHCZUKBUMSO-CJFIXGCPSA-N 458.603 1.988 0 1 JDAF CC(C)[C@H]1NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O 2356574039 KYKNTIAQEZNAMR-IWMITWMQSA-N 466.538 1.673 0 1 JDAF 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@H]43)[C@@H]1CCC2=O 2356709547 JGNAYBFRYHOLMC-JMLHHSPVSA-N 452.544 1.486 0 1 JDAF CC[C@H](CN1CCOCC1)NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 20557080 YKIFEHMYNXGYHL-LJQANCHMSA-N 455.607 1.996 0 1 JDAF COc1cc(/C=C/NC(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)cc(OC)c1OC 28254539 DBFXJSJIDNLITG-UAWPIKNUSA-N 451.501 1.498 0 1 JDAF COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)NCCO)OC3=O 28966686 ZBQCEVYAJHGYHH-SWXRSRRDSA-N 475.538 1.895 0 1 JDAF CCOC(=O)/C=c1/s/c(=C\c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NC[C@@H]1CCCO1 33527756 NEWSIJKERMBALI-MMQXMVBLSA-N 496.585 1.539 0 1 JDAF CC(C)CCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1O 34209247 NEORHEBDENAITQ-BPAWZDJUSA-N 464.515 1.739 0 1 JDAF biogenic COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 40488586 IMHLBCGJBOLIDR-NKPIKFEPSA-N 479.426 1.523 0 1 JDAF CC(=O)OC(C)(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 82201097 GUFXZAINSGTFGM-UHFFFAOYSA-N 499.568 1.077 0 1 JDAF C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@](O)(CNC2(C)CCNCC2)CC(=O)O)CC[C@H]1O 85488096 LLMKBXOUZILNSV-VUTAGKHMSA-N 471.683 1.907 0 1 JDAF biogenic,in-vitro CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CN(C)C)[C@@H](C)CO2 95688769 DYVIHJNOYXUPHK-LLGFUMIMSA-N 498.646 1.342 0 1 JDAF C[C@H](O)Cn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O 96167566 KWPIVHUPCLHCGY-VIFPVBQESA-N 470.242 1.963 0 1 JDAF NC(=O)Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1 101503600 ZSPSZRJTLOEWBR-GOEGPJFFSA-N 487.564 1.744 0 1 JDAF Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3ocnc3c2)n1 113239201 CWTMYUUXTICUEY-UHFFFAOYSA-N 495.569 1.786 0 1 JDAF CCOC(=O)C1=C(C)N(CC(C)C)[C@]2(O)[C@@H](OC)CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 195502602 MRNLEHAAJJVLHL-OCOKVPCDSA-N 470.522 1.648 0 1 JDAF CC[C@H](C)[C@H]1NC(=O)[C@H](NC)Cc2cc(ccc2OC)/C=C\NC(=O)[C@H](CC(C)C)NC1=O 238781740 BAVHHCZUKBUMSO-CBDCPQIHSA-N 458.603 1.988 0 1 JDAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(CCCCN4CCN(c5ncccn5)CC4)C(=O)[C@H]31)[C@H](C)C2 253666695 NKEKMFGQCZYHDW-XGRWUTGMSA-N 481.597 1.898 0 1 JDAF O=C(CCc1nc(-c2ccc(O)cc2)c(-c2ccccc2)o1)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 299853164 GQCBWWAUYHUJOD-KKYITRMCSA-N 485.445 1.082 0 1 JDAF O=C1N=C2NNC(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)=C2[C@H](C(F)(F)F)[C@H]1O 1857547932 DECRXYBULUMCHO-WCQYABFASA-N 450.343 1.552 0 1 JDAF CCc1cc2c(c(CC)c1CCO)C(=O)C(CC)(CC)[C@H]2O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356743328 SUNDDXFLXMKEPD-RXOBKPBESA-N 466.571 1.207 0 1 JDAF O=C(NCCN1CCOCC1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21 28460865 GSEUYCFBUGHNEF-OAQYLSRUSA-N 499.593 1.546 0 1 JDAF Cc1nc([C@H](C(=O)N(C)CCO)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)co1 29130825 LOBKVXVGQZRYKH-DNVJHFABSA-N 482.581 1.632 0 1 JDAF CCCCCCC(=O)CCCCCC/C=C/[C@H](OC(C)=O)[C@@H](O)[C@H](O)C(N)(C(=O)O)C(=O)O 86024973 XQQYBWNLFNBVHQ-DJLFCHPUSA-N 473.563 1.943 0 1 JDAF COC(=O)c1c(CN2CCN(S(C)(=O)=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1 95561080 CYWPFAFZKKJPFQ-UHFFFAOYSA-N 473.526 1.994 0 1 JDAF COc1ccc(CNC(=O)C[C@@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)cc1 95676418 SJKHPSVPSLXDSV-CNNODRBYSA-N 454.479 1.545 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 95818371 KJBVXRQFCXJDBK-JBYIUTFZSA-N 473.574 1.633 0 1 JDAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)c2cccnc2)C1 95867898 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470.544 1.483 0 1 JDAF Cn1c(=O)n([C@H](Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)O)c(=O)c2ccccc21 15970870 NSZKUDGPRPEIEA-UYAOXDASSA-N 452.511 1.182 0 1 JDAF biogenic O=c1c2cc(Br)ccc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(=S)n1-c1ccccc1 17210291 VEEXGKNZCQXJBX-QLCXLMDBSA-N 495.351 1.257 0 1 JDAF CNS(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(C)(=O)=O)cc1 28898304 HTFSKZZOGPPCRP-NSHDSACASA-N 466.990 1.691 0 1 JDAF O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(C[C@@H]3CCCO3)CC2)C(=O)N1 72108198 RXBGONZYRFPJLF-NRFANRHFSA-N 464.522 1.837 0 1 JDAF COc1ccc(Nc2ncc(CN3CC[C@@H](S(C)(=O)=O)C3)cc2-c2nc(C)nc(N)n2)cn1 95556000 WGLLEJISTFRVBO-MRXNPFEDSA-N 470.559 1.590 0 1 JDAF COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(-c5cccnc5)c4=O)[C@@H]2N3C(C)=O)c1 95879607 DWPGGQLPURGMKI-VGCGRUFVSA-N 488.544 1.745 0 1 JDAF CC(=O)N1[C@@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1Cl 95881806 NRDXZHALSORZQF-PJIZGREPSA-N 493.951 1.785 0 1 JDAF 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1.258 0 1 JDAF C[C@@H](Nc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 53151199 RPRLFYWSPUCFEU-DIFFPNOSSA-N 453.455 1.726 0 1 JDAF CCN(CC)CCCNc1nc(Nc2ccccc2)c2ncn(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 71315870 HSKDPZLXODPOFH-IZZBFERCSA-N 485.589 1.195 0 1 JDAF COc1cc2nc(N(C)CCN(C)C(=O)c3ccc4[nH]nnc4c3)nc(NC[C@@H](C)O)c2cc1OC 82118255 OMCJIMXKTGWHIK-CQSZACIVSA-N 494.556 1.919 0 1 JDAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 82214290 KQOCEVIAKCUHLC-YADHBBJMSA-N 469.538 1.062 0 1 JDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)C2CCCC2)C1 95665998 XDSGRCJHGUGTAB-LJQANCHMSA-N 461.584 1.766 0 1 JDAF COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2CO)c1 95677174 UBQLRBWDFCIPMC-WWNPGLIZSA-N 472.563 1.332 0 1 JDAF CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1Cc1cc(F)ccc1F 95884511 GNOSXJXTVJBPTF-LBVMUVSTSA-N 481.503 1.836 0 1 JDAF Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@H]21 95885193 UQKRATVKLCEKJN-BQJUDKOJSA-N 466.600 1.696 0 1 JDAF CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3Cc3cccc(Cl)c3)O2)CC1 95885760 VXYBNARMUYFMHF-YSFYHYPLSA-N 451.995 1.613 0 1 JDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NC1CCC1 95886966 PXMCVQPFOBBESV-BWPNAZKDSA-N 456.536 1.183 0 1 JDAF CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@@H]21 95887185 WWAGOAOIMIOBRQ-LYCSZFELSA-N 488.629 1.496 0 1 JDAF COc1ccc(CNC(=O)C[C@@H]2C=C[C@H](NS(=O)(=O)c3cccc(OC)c3)[C@H](CO)O2)cc1 95904602 MLJBZLPMBUIYBB-BVSLBCMMSA-N 476.551 1.373 0 1 JDAF CN(C)C(=O)c1ncc(Oc2cc(O[C@H]3CCN(C)C3=O)cc(-c3nccc(=O)[nH]3)c2)cn1 96273767 LZJCFARBKQMJEM-KRWDZBQOSA-N 450.455 1.331 0 1 JDAF CCOc1cc(C2=NN(C3CCN(C(=O)CN4C(=O)CCC4=O)CC3)C(=O)C2(C)C)ccc1OC 113291188 PDYAPLCZXYJGQA-UHFFFAOYSA-N 484.553 1.806 0 1 JDAF Cn1cnc2cc(-c3ccc(S(=O)(=O)CCN4CCOCC4)cc3)nc(N[C@H]3CCOC3)c2c1=O 115622407 ISAKUQZPTGMTAT-SFHVURJKSA-N 499.593 1.302 0 1 JDAF O=c1ccn(COCCCS(=O)(=O)N[C@@H](c2cccc(OCC3CC3)c2)C2CC2)c(=O)[nH]1 116101288 GZROAVHXTHKNOB-OAQYLSRUSA-N 463.556 1.760 0 1 JDAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H](CN)CNS(C)(=O)=O)c2c1C 118824447 OBMWAIPZNFNDQM-GFCCVEGCSA-N 483.547 1.924 0 1 JDAF CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(Cl)c3)cc2s1 144139517 JBNLSZPQFWHJMK-HNNXBMFYSA-N 489.000 1.502 0 1 JDAF O=C(O[C@H]1[C@H](Oc2cc(O)cc(O)c2C(=O)c2cc(O)cc(O)c2)OC[C@H](O)[C@@H]1O)c1ccccc1 205748586 OZRIVNVSZFRFIC-RJTNSINYSA-N 498.440 1.423 0 1 JDAF CC(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1O 257379198 APRVHMRKRPHQLM-VXFZLZDTSA-N 474.418 1.354 0 1 JDAF endogenous,in-man CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(C5=C(C)CC(=O)NN5)ccc4[nH]3)cc2)CC1 586957293 WYSYEDCYLBXHCI-UHFFFAOYSA-N 494.577 1.838 0 1 JDAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(I)cnc(Cl)c2[nH]1 587221024 PHGUSPPIXHDKJP-NKWVEPMBSA-N 495.661 1.040 0 1 JDAF O=C1C[C@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2c1ccc1c2CCCC1 587533692 UQSONMGSCWZIRX-UVGMCDDHSA-N 456.491 1.451 0 1 JDAF 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 617995254 ATDILMLBOZKFGI-BTLBXRPISA-N 459.539 1.718 0 1 JDAF CC(C)C[C@H](C[P@](=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O 1772622781 WSLSICGDZUFJKP-HSALFYBXSA-N 454.552 1.936 0 1 JDAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@H](O)[C@H]2O1 2356316905 BRESQAWNACJWKU-PQSRSFJPSA-N 484.475 1.401 0 1 JDAF OC[C@H]1O[C@H](Oc2ccc3cc2Oc2ccc(cc2)CC[C@@H](O)CCCC3)[C@@H](O)[C@H](O)[C@H]1O 2356467322 LYWCEZCFIUWAGY-HHKUQFBMSA-N 460.523 1.678 0 1 JDAF CN1[C@H](CCC(=O)N2CCN(C3=CC=C[CH]N3)CC2)CNC(=O)[C@H]2[C@H]1CCN2C1CCCCC1 2356734436 NNDJAHBFOJFIKK-TZBSWOFLSA-N 469.654 1.279 0 1 JDAF COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@H]3[C@@H](CCN3Cc3ccccn3)N2C)cc1 2356813578 CIDRKNHVVVYGEV-KIFXHHALSA-N 451.571 1.560 0 1 JDAF O=C(N[C@H]1CN(Cc2ccc(CO)o2)CCC[C@H]1O)c1ccc(OCCN2CCOCC2)cc1 2356836024 KWHGCSAHMLSWBB-BJKOFHAPSA-N 473.570 1.238 0 1 JDAF O=S(=O)(NCC1CN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2 36380425 DPFIYYDYFQJIPD-UHFFFAOYSA-N 460.480 1.335 0 3 JDAF Cc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C 61946203 PKTOTAWSKYPRKJ-QKNQBKEWSA-N 493.630 1.432 0 3 JDAF CC1=C2NC(N)=[N+](CC3CC3)[C@@H](Cc3ccccc3)[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 201482155 GKMTYIZNLQGWTP-GMAHTHKFSA-O 457.558 1.581 0 3 JDAF CN(C)c1ccc(C(=O)N2CCN(C(=O)Nc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCNC2=O)cc1 8254628 YOCLCBYCRDLJDM-FCHUYYIVSA-N 492.580 1.506 0 1 JDAF biogenic Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2n[nH]cc2C1 13539159 LYPXTOYIQIFYBR-GOSISDBHSA-N 455.540 1.495 0 1 JDAF O=C(N[C@@H](CNC(=O)[C@@H]1CCCn2c(CCC3CCNCC3)nnc21)C(=O)O)OCc1ccccc1 26579721 NJHGFLNQVAIERE-UXHICEINSA-N 498.584 1.584 0 1 JDAF Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c4ccccc34)cnc2n1 27704600 RKPAFBLIEGWLIF-QGZVFWFLSA-N 489.492 1.570 0 1 JDAF CCOC(=O)/C(=C(\COC(=O)[C@@H](N)CO)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1 28475197 HKVKEYQXFBIGHD-YTVAGWOFSA-N 483.489 1.705 0 1 JDAF CC(C)C[C@@H]1NC(=O)[C@@H](N)Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@H](C(=O)O)NC1=O 34304140 DMMMOFGVDNJQPZ-GBESFXJTSA-N 455.511 1.711 0 1 JDAF biogenic COc1ccc(CNC(=O)C[C@@H]2C=C[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)cc1 95676422 SJKHPSVPSLXDSV-NNMXDRDESA-N 454.479 1.545 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)OCc2cnnn2CCCC1=O 95818411 JDDXXTSIDDFAIE-FUHIMQAGSA-N 450.584 1.387 0 1 JDAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2CO)c1 95908077 QZPITBHLAOJJSG-ACIOBRDBSA-N 474.579 1.556 0 1 JDAF CNC(=O)CNc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cn2n1 96921864 QTECVRYSLYWJJR-UHFFFAOYSA-N 485.501 1.898 0 1 JDAF CC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(=O)(=O)N(C)C)cc1)CC2 149648110 RKFSIAKCVCUWBH-UHFFFAOYSA-N 453.524 1.946 0 1 JDAF COc1ccncc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1 169340769 PLPDKVQILGYJOL-QRVBRYPASA-N 491.614 1.678 0 1 JDAF CCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 195235856 FYVHDSBKRNGWEH-RJIIBLGNSA-N 468.550 1.560 0 1 JDAF COc1ccc(C(=O)C2CCN(CC(=O)NCc3nc(=O)c4c([nH]3)CCOC4)CC2)cc1OC 208826072 SRVUVWKCPPRJQZ-UHFFFAOYSA-N 470.526 1.071 0 1 JDAF COc1ccc(Cc2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956951 LWPXRXQYUGUAPY-UHFFFAOYSA-N 497.577 1.939 0 1 JDAF COc1ccc([C@@]2([C@H]3CCC[C@H]3C(=O)O)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963216582 DZFVPRKMEBBCKW-WRKKOYFFSA-N 464.522 1.921 0 1 JDAF O=C(N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)C4CCCC4)[C@H]3C(=O)N2C1)c1ccc(F)c(Cl)c1 2356312345 QZSCSNUNXYGECR-UTRMSSBJSA-N 476.936 1.468 0 1 JDAF COc1ccc2c(c1)N(CC=C(C)C)C(=O)[C@@]21[C@H](C=C(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@@]2(O)[C@@H]1O 2356578622 YPSDDVCGIHETLQ-UFDGVIPQSA-N 495.576 1.477 0 1 JDAF COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@H](CC(=O)N4CC[C@H](NC(C)=O)C4)[C@H](O)CC[C@@H]32)O1 2356624455 XMIYDBCIICDNPO-XWQQUSFCSA-N 452.592 1.695 0 1 JDAF CC1=CCC[C@H]2[C@@]1(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@H](C)[C@]2(C)CCC(=CCO)CO 2356706008 NRZBODCTCGUFOH-KOYNHLOISA-N 484.630 1.273 0 1 JDAF Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc12 5542364 OMELCXXTIBQUEY-QLFBSQMISA-N 487.557 1.698 0 1 JDAF O=C(O)C[C@@H](NC(=O)CNC(=O)c1cnc(NC(=O)NCc2ccccc2)o1)c1cccnc1 13441544 KAUTWCRUPICGMP-MRXNPFEDSA-N 466.454 1.453 0 1 JDAF Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1C 13560665 ORYVQNZEUSJYKM-UHFFFAOYSA-N 454.579 1.497 0 1 JDAF CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@H](C)C(=O)C(F)(F)F)C(C)(C)C 13775851 ATSSHNJAIAVZPM-DVOMOZLQSA-N 480.528 1.163 0 1 JDAF COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)c1cccn1C 25167874 NCCIAAUCSFRGHG-JBACZVJFSA-N 497.552 1.603 0 1 JDAF biogenic CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O 29390641 DODGZAGEHKLLKW-LOCCHRAXSA-N 481.480 1.749 0 1 JDAF NCCCC[C@H](N)C(=O)N[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 29469620 OXDMJOGUAKOQQX-ACJLOTCBSA-N 459.522 1.325 0 1 JDAF COc1c[nH]c(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1=O 40917259 BQVHAOBYHJYZSQ-QPEQYQDCSA-N 451.220 1.389 0 1 JDAF OCc1cc([C@H](O)CNCc2cccc(CNC[C@@H](O)c3ccc(O)c(CO)c3)c2)ccc1O 73240549 LDQFCDBTUHZHSZ-CLJLJLNGSA-N 468.550 1.729 0 1 JDAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1ccco1 82084094 XMYXPEKMIQCOOK-QGZVFWFLSA-N 486.506 1.905 0 1 JDAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95676026 NHCHTYGGSDNPNS-CDXJDZJCSA-N 480.514 1.448 0 1 JDAF COc1cnc(-n2cc(C)nn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 136036265 DMYJZAAAACVJJY-UHFFFAOYSA-N 473.493 1.628 0 1 JDAF COc1cc([C@@H](O)CN2CCN(C[C@@H](O)c3ccc4c(c3)C[C@H](C)OC4=O)CC2)ncc1C#N 220569109 BSJABPYOXCKEMG-FNVCAUGXSA-N 466.538 1.448 0 1 JDAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)CN3CCS(=O)(=O)CC3)c2F)cn1 224548215 WJMDIYGXPHOPKO-OAHLLOKOSA-N 450.536 1.603 0 1 JDAF CN(CCOc1ccc(-c2nc3c([nH]2)c(=O)n(CC(=O)O)c(=O)n3C)cc1)c1ccccn1 299830103 WHPYJIXEKRRWCX-UHFFFAOYSA-N 450.455 1.085 0 1 JDAF COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 299858367 GLTGZMMCTMKTIN-UHFFFAOYSA-N 460.556 1.517 0 1 JDAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@@H](CCSC)C(=O)O)C(=O)[C@@]31C 504285741 PRPHFRSRTPEINI-VKXQYLOKSA-N 488.566 1.923 0 1 JDAF biogenic Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 586940845 HULLVZZKNWZINU-OVCLIPMQSA-N 483.594 1.712 0 1 JDAF CC[C@@]1(c2cnc(NC(N)=S)nc2O)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962643966 SOEQXBPUVJCJBJ-QGHHPUGFSA-N 457.434 1.989 0 1 JDAF COc1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(Cc4ccccc4Cl)C3)C2=O)cc1 2356470824 LBKGKSOXHVOXKM-RXVVDRJESA-N 455.942 1.907 0 1 JDAF COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3ccc(C(C)=O)cc3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 2356521483 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CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)C=C(C)C(=O)O[C@@H]3C[C@H]4C[C@@H](O)C[C@H]3N4C)C[C@H]1N2C 2356497265 IWXPYZSPSNEUBJ-ZMWZYPFESA-N 490.597 1.728 0 1 JDAF COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC3=O)[C@](C)(CO)[C@@H]4CC[C@]12C 2356617273 WVSSNUZLIYYGTF-SUVGRCAOSA-N 474.550 1.752 0 1 JDAF OC[C@@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H](n2cnc3c(NCc4ccncc4)ncnc32)O1 61906037 NUBSBGCQYOVYKZ-GHTZIAJQSA-N 475.509 1.954 0 3 JDAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(F)cc1 61920933 RFFAIABWVNBNPH-LJQANCHMSA-N 460.550 1.375 0 3 JDAF C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)Cc3ccccc3)[C@H]12 13527810 VTPNOCAYGQBYMT-MVJPYGJCSA-N 459.568 1.365 0 1 JDAF Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cc4cccs4)[C@H]3SC2)s1 27766484 LSUZOLXNVYRLHE-SWLSCSKDSA-N 468.607 1.981 0 1 JDAF O=C(COc1ccccc1)OCC1=C(C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@@H]2S(=O)(=O)C1 27899397 PYWUADTVINPSEC-OIOSCTRGSA-N 470.459 1.023 0 1 JDAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCOCCN(C)C 82071207 CIRIBMHXZYEONA-FQEVSTJZSA-N 492.598 1.697 0 1 JDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CN(C(=O)C2CCC2)C1 95793757 SPIQDFJCHOZYOP-HXUWFJFHSA-N 454.571 1.504 0 1 JDAF O=C(CCN1CCCCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO 95905715 AIMSDYMBIWUTBJ-TYPHKJRUSA-N 471.595 1.395 0 1 JDAF CN1C(N)=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)COC[C@H]2S1(=O)=O 203690672 UMTXXAYFIKSALN-CRAIPNDOSA-N 453.883 1.310 0 1 JDAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587218132 HCTCHGIKKFFNOY-RQJHMYQMSA-N 453.324 1.436 0 1 JDAF CSc1ccc2nc([C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)[nH]c2c1 587223855 ODIRUDNVXBFKIH-NJSLBKSFSA-N 490.630 1.778 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4C)C[C@@H]3CO2)c1C 1772641751 STMGYHXHFYPZAR-YLJYHZDGSA-N 477.504 1.586 0 1 JDAF C=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(Nc3ccc(C(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n2)C1 1857767925 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CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]1[C@@H](C(=O)NC1Cc3ccccc3C1)[C@@H]2CO 95879536 IXPDOEPEZNQSEE-BPHNFWMXSA-N 484.556 1.704 0 1 JDAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@H]2N1C(=O)NC(C)C 95880900 CIQISFWDCGXJBP-KRXUUXHPSA-N 468.554 1.742 0 1 JDAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 95888334 AOIYCNQWCIYGJY-QFUCXCTJSA-N 460.575 1.874 0 1 JDAF CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1 95898962 SBBAPVWHPDIFCH-WAOWUJCRSA-N 464.588 1.580 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1 95906055 XYWSMZPMUNHWKG-GMKZXUHWSA-N 485.606 1.697 0 1 JDAF NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(N)=O 96909410 KLCXUSDJIGQTOX-STQMWFEESA-N 486.441 1.822 0 1 JDAF Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C(F)(F)F)CN31 202892203 VWUQUTNURNXTRV-MRCLBUSBSA-N 456.352 1.708 0 1 JDAF 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WEIKJONDPALDKC-MRXNPFEDSA-N 464.444 1.650 0 1 JDAF CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC)[C@@H]([C@@H](OC)[C@H]23)[C@@H]14 169647253 VBOMZXYQMCEYLU-BWWMHIRMSA-N 451.604 1.156 0 1 JDAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@@]5(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255218870 HWGMJQKQNRJWRE-QBZABIJPSA-N 480.642 1.821 0 1 JDAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)c1ccncc1N 961946045 AHLSUXNHOWCOEZ-DPZBCOQUSA-N 487.560 1.619 0 1 JDAF COC(=O)[C@@]12COC[C@@H](C[C@]3(C1)c1cc(OC)c(OC)cc1CCN3C(=O)c1ccccc1N)N2 963142743 LNYGWEYRDIIEQN-PLZPTFKGSA-N 481.549 1.874 0 1 JDAF CC(=O)N1CCN(c2ccccc2OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1 1772654803 UOSLCQSLVAQDDX-QHCPKHFHSA-N 466.582 1.269 0 1 JDAF Cc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 61946078 PKTOTAWSKYPRKJ-ZJOUEHCJSA-N 493.630 1.432 0 3 JDAF CS(=O)(=O)Nc1cccc(C[C@H]2NC(=O)N(CCc3ccc4[nH]cc(CCN)c4c3)C2=O)c1 13603537 HUBAKLIKEZMVIG-OAQYLSRUSA-N 469.567 1.746 0 1 JDAF Nc1nc(NCCc2ccc(/C=C/c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13823887 PBPQKLNPYWIIIM-QKYGEXCFSA-N 488.548 1.845 0 1 JDAF COC(=O)NCc1ccc(O[C@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 14444008 LCQPFOZNYVLABG-ZDTXBGOYSA-N 453.444 1.461 0 1 JDAF endogenous,in-man COc1ccc(OC)c(C[C@H]2CNC(=O)CN(S(=O)(=O)c3ccc(Cl)cc3)C2=O)c1 28894389 DKXFJTJXXBENIH-AWEZNQCLSA-N 452.916 1.863 0 1 JDAF Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(Br)ccc3N(Cc3cncn3C)C2=O)c1 28965339 OIPPZWZHRKWBOS-HNNXBMFYSA-N 479.360 1.353 0 1 JDAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCc1ccccc1 29050170 JRCDISKIVNLMBW-OAQYLSRUSA-N 479.585 1.881 0 1 JDAF Cc1ccc(O)c(C(=O)CCc2ccc3occc3c2)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 36445710 NGYNQPMVFUGXCY-YVTYUBGGSA-N 458.463 1.441 0 1 JDAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C 82165833 CTKYCGBORJDGJD-UWVAXJGDSA-N 462.616 1.736 0 1 JDAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C 95679824 MLJAMUQGVSOBQO-STXHMFSFSA-N 467.588 1.801 0 1 JDAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccncc1 95879702 INOFODVSUUOFJS-GCAWGGIMSA-N 474.517 1.452 0 1 JDAF CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)Nc1ccccc1 95880861 DNWMUPARVAWQGW-RPHTVSPISA-N 453.543 1.112 0 1 JDAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5nccs5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 141684691 VIIQSEKXRPSHBZ-YNEJBJPTSA-N 471.470 1.981 0 1 JDAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COC(=O)[C@@H](N)CO)C2 148757520 DUBSXKMZIVGDTR-UCCNERTMSA-N 498.620 1.783 0 1 JDAF Cc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)nnn1-c1nonc1N 167955271 UWMBHECVAPWYPU-UHFFFAOYSA-N 494.541 1.168 0 1 JDAF CC[C@H](CO)Nc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1 168785114 MNLRALLJFYLNRI-KGLIPLIRSA-N 460.564 1.434 0 1 JDAF CN(C)C(=O)c1ccc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1 205032976 PUFGPYLXAOFOKU-SXGWCWSVSA-N 461.486 1.193 0 1 JDAF COc1ccc(C(=O)Nc2ccc(F)c([C@]34COC[C@H]3S(=O)(=O)C(C)(C)C(N)=N4)c2)nc1 217075912 CHEXVAMVBKFRSG-DYESRHJHSA-N 462.503 1.640 0 1 JDAF CC[C@@H]1CCCNC(=O)[C@H]([C@H](C)O)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](N)[C@@H]2O)CC[C@H](C)CCC1 238771707 MKYIZIKXCRKBTK-QQGQQILDSA-N 458.640 1.685 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cc(C)cc(F)c2[nH]1 587219511 ATQALXLASOENII-GLJUWKHASA-N 476.553 1.503 0 1 JDAF C[C@H](CSc1nc2ccccc2s1)CN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@@H]1N1CCOCC1 618016478 XDYSZVJHITYSBI-CKNFYHOISA-N 476.628 1.422 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cncc(-n5cnnn5)c4)C[C@H]3CO2)c1C 1772654290 NFWLCIDUJPOTDZ-GHTZIAJQSA-N 462.489 1.882 0 1 JDAF COC(=O)c1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(OC)cc4)C3)C2=O)cc1 2356307299 RHBLLSDHLVPFTK-IFMALSPDSA-N 479.533 1.040 0 1 JDAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2cc1CCC(=O)CCCCc1ccc(O)c-2c1 2356326458 XDNHURIIVYCFNG-UVIRKTLASA-N 488.533 1.475 0 1 JDAF CNCCOC(=O)C=C1CC[C@@H]2[C@H]([C@@H]1C)[C@H](O)C(=O)[C@H]1[C@](C)(C(=O)OC)[C@H](O)CC[C@]21C 2356445217 YQNVHQBNMDNXCT-VMFXSNRGSA-N 451.560 1.238 0 1 JDAF CC(=O)O[C@@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C(=O)[C@]2(C)[C@H]1c1ccc(=O)oc1 2356454885 AKMUMYGVUCYWMD-RGOJJYFHSA-N 474.550 1.933 0 1 JDAF COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@H]3C[C@H](NC(=O)c4ccc(OC)cc4)CN23)cc1 2356873822 YJDIQDQBCZNAPY-MIZPHKNDSA-N 480.565 1.472 0 1 JDAF CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)CC1 15937099 TVHNCFZODYWPCZ-UHFFFAOYSA-N 471.514 1.576 0 3 JDAF NC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 13780844 FWIBHIYGJBNQCZ-FXAWDEMLSA-N 450.967 1.719 0 1 JDAF COCC(=O)N1CC[C@H](OCc2ccc(F)cc2)C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O 25178003 TVVMAQKCNHSXOI-FDFHNCONSA-N 471.529 1.561 0 1 JDAF biogenic CC(C)=CCn1c(OC[C@H]2CCCN2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C 35879915 RLWGBVWGAYUQRU-GOSISDBHSA-N 451.527 1.877 0 1 JDAF NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccccc1)C(=O)O 39811997 YRHRGNUAXGUPTO-PUHATCMVSA-N 479.581 1.464 0 1 JDAF biogenic CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C 95687370 AADDCYXBOHMPRD-JLHGSKIFSA-N 491.614 1.854 0 1 JDAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95711330 MBQCYSIZLQNGKZ-FIKGOQFSSA-N 477.583 1.622 0 1 JDAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cnccn1)CC31CN(C(=O)c2cnccn2)C1 95796212 SEFHXZBVUNVIGM-FQEVSTJZSA-N 485.504 1.340 0 1 JDAF COc1ccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95818404 ZHGRDCMKBHHKPV-NPPFBWRTSA-N 488.589 1.975 0 1 JDAF COc1ccc(CNC(=O)C[C@H]2CC[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)cc1 95906707 GRNCCYPJVRCDFQ-KNKQGSTJSA-N 456.495 1.769 0 1 JDAF NC(=O)Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@@H]4[C@H]5CC6C[C@@H]4C[C@](O)(C6)C5)n3)c2)cn1 101503596 ZSPSZRJTLOEWBR-KVGKAHRUSA-N 487.564 1.744 0 1 JDAF CC(C)(COCCCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c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c1ccccc1)[C@H]1N[C@@]23CC[C@]1(O)[C@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@H]3C5 299824126 KQCZRKVLDBJORC-SEDJSCIUSA-N 487.600 1.983 0 1 JDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Br)ccc(Br)c2[nH]1 587217868 DXNNOCMPQZJWIX-RKDXNWHRSA-N 492.124 1.912 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cccc(Cl)c2[nH]1 587224026 LPMHYNXYHADGCU-VFVRVIDISA-N 478.981 1.709 0 1 JDAF Cc1cccc([C@H](O)[C@@]2(c3cccc(C)n3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)n1 963220007 KNNUJIBYELUBCN-DZNWXHPMSA-N 458.522 1.552 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)c1C 1772620804 GAFKNQWPTPKHQT-YLJYHZDGSA-N 462.489 1.882 0 1 JDAF CC[C@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@@H]2C[C@H](O)[C@@](O)(COC(=O)C=Cc3ccc(O)cc3)[C@@H]12 2356566744 RYYMDCNLERUECM-AXMJWXNUSA-N 476.522 1.889 0 1 JDAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O 13478592 KHMNQJDESQDVPF-FKBYEOEOSA-N 452.555 1.083 0 1 JDAF CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](C[C@H]3CCN(C(=N)N)C3)[C@H]2C(=O)O)CC1)C(C)C 13860507 BGGZHUZBDMWKHC-ZACQAIPSSA-N 494.593 1.058 0 1 JDAF O=C(O)c1ccc(CN2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCCN4CCOCC4)cc3)C2)cc1 15672253 WRVPBRHTDWIWFE-JWQCQUIFSA-N 497.592 1.851 0 1 JDAF biogenic COc1cnc(-n2ccc(N)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12 38851947 FYDOFYZXKVEDGI-OAHLLOKOSA-N 487.520 1.895 0 1 JDAF CC(C)CCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1O 39067819 NEORHEBDENAITQ-KZYWPTACSA-N 464.515 1.739 0 1 JDAF COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)cc(O)c1-c1ccccc1 40401388 FNCCYVHKAQVTEQ-AVKDXPDGSA-N 454.475 1.914 0 1 JDAF COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(F)cc1 40488965 OANYFAHOQSRGRN-GODDJYKYSA-N 497.416 1.663 0 1 JDAF COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCCCN3CCOCC3)c2cc1OC 82136399 ULGRPRCGGNMYRB-UHFFFAOYSA-N 487.649 1.831 0 1 JDAF COc1ccc(CNC(=O)C[C@@H]2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)cc1 95906709 GRNCCYPJVRCDFQ-IPJJNNNSSA-N 456.495 1.769 0 1 JDAF COCCNc1nc(-c2ccc(S(=O)(=O)CCN3CCOCC3)cc2)cc2ncn(C)c(=O)c12 115624138 HEKJQSLWIMECEA-UHFFFAOYSA-N 487.582 1.160 0 1 JDAF C[C@H](O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C 118937373 MMAFNNBLJJXUCU-PPFHDVNISA-N 496.641 1.102 0 1 JDAF endogenous,in-man COc1ccc2c(c1)N(CC=C(C)C)C(=O)[C@]21[C@H](C=C(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@]2(O)[C@H]1O 143333356 YPSDDVCGIHETLQ-AMOYZJMOSA-N 495.576 1.477 0 1 JDAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12 148262151 MTODEDJYDFKUJO-MDKPJZGXSA-N 492.536 1.402 0 1 JDAF CN1CCN(CCNc2nc(-c3ccccc3)nc3c2ncn3CCN2CCN(C)CC2)CC1 208021216 UORHUBKCCXKPCZ-UHFFFAOYSA-N 463.634 1.400 0 1 JDAF CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)c2cc(OC)ccc2OC)C1 299884198 SQBMTMOFIXKZJM-QFUCXCTJSA-N 461.559 1.841 0 1 JDAF CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1 653786731 ZIUGOXGMUTVFMF-VMLKDKMFSA-N 495.580 1.647 0 1 JDAF Cc1n[nH]cc1C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772602214 PFQSTUFFPBCENX-DEOSSOPVSA-N 490.572 1.051 0 1 JDAF CNC(=O)[C@@H]1CN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CCO1 1772621820 DTZULMIRIQBRDS-HIFRSBDPSA-N 469.571 1.574 0 1 JDAF CC1(C)[C@@H](O)C[C@H](O)[C@@]2(CO)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](c3ccoc3)CC(=O)[C@H]21 2356383803 ZKAHKAURHUFAEG-AVEAUEJGSA-N 462.583 1.857 0 1 JDAF CCC[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(N)=O 10743337 FAQHGIFJDSUBTD-RIUYPTKQSA-N 480.606 1.645 0 1 JDAF CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)C(=O)O)c1=O)C(=O)C(F)(F)F 13738733 WTBFGISDYFAKSP-INIZCTEOSA-N 467.400 1.811 0 1 JDAF COCCN1CCN(C2(c3ccc(Oc4ccc(OC)cc4)cc3)C(=O)N(C)C(=O)N(C)C2=O)CC1 22933634 ZUPKLHSUDRAJGD-UHFFFAOYSA-N 496.564 1.997 0 1 JDAF O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NC1CCNCC1 29468488 BGDPYZVYMATVPO-UHFFFAOYSA-N 471.004 1.256 0 1 JDAF N=C(N)c1ccc(CNC(=O)[C@@H]2CC=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1 36107669 XBMURKIOYCLAHB-UXHICEINSA-N 470.574 1.152 0 1 JDAF O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)[C@@H]2CCOC2)CC1 40950859 LFBIBRZDFVGXGR-QGZVFWFLSA-N 464.497 1.974 0 1 JDAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCN(c2ccccc2)CC1 95865071 YEWIWAWHKFJGFO-PUHATCMVSA-N 471.579 1.388 0 1 JDAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](S(C)(=O)=O)C2)CC1 117611949 DFAWVLZTBIZEKT-XHSDSOJGSA-N 455.606 1.402 0 1 JDAF COCC(C)(C)NC(=O)[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169694488 SAPIHPLOSWDXFG-XZYDSIFQSA-N 470.566 1.293 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2ccc3c(c2[nH]1)CCCC3 587226992 WIABQVSVGUMXQE-VVBPWWLESA-N 498.628 1.935 0 1 JDAF NCCCC[C@H](NS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2)C(=O)O 1772598350 PZCYVEWXVUJWOV-VYJAJWGXSA-N 472.652 1.636 0 1 JDAF CC(C)NC(=O)CCc1cnc2c(c1)c(N)c(C(=O)NCc1ccc(F)cc1F)c(=O)n2O 1857628695 JTSZYQAQICBETB-UHFFFAOYSA-N 459.453 1.881 0 1 JDAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(Cc4cccc(OC)c4)C3)C2=O)cc1 2356454858 ZQCRMLZFBSDSJW-DENIHFKCSA-N 451.523 1.262 0 1 JDAF CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 777315 XLHUTVZFFVBXTD-DNQXCXABSA-N 494.592 1.871 0 1 JDAF CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F 1538431 DGWKCZNPZPEOIK-QGZVFWFLSA-N 492.454 1.366 0 1 JDAF CC(=O)Nc1ccc(S(=O)(=O)N(C)NS(=O)(=O)c2ccc(Br)cc2)cc1 26260557 SSBIPQKTBHEGEE-UHFFFAOYSA-N 462.347 1.922 0 1 JDAF N=C(N)NCCNC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccccc24)C(=O)NC3=O)c1 64448846 DQSOXUHWTDQAAK-UHFFFAOYSA-N 497.515 1.348 0 1 JDAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN 82167782 HBRAUPOXGGIWTF-FCHUYYIVSA-N 473.618 1.504 0 1 JDAF O=C(Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccncc1 82205415 BNBWXIZQARXNII-FQEVSTJZSA-N 476.537 1.026 0 1 JDAF CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN 82235280 LVMXHTUUQRDEFF-FGZHOGPDSA-N 473.618 1.442 0 1 JDAF COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(CCCN(C)C)CC2)c(C)c1 84740172 TWBMIEJOXARXQC-UHFFFAOYSA-N 484.663 1.045 0 1 JDAF CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 85490253 DBODJJZRZFZBBD-APGOGPNVSA-N 451.604 1.156 0 1 JDAF biogenic,in-vitro COCC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95728619 OMUONMSMYMIZMO-HEHGZKQESA-N 479.393 1.323 0 1 JDAF Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)c1 95885319 GNGOBGXUZPCGRR-YSFYHYPLSA-N 489.548 1.449 0 1 JDAF CO[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1 95898959 SBBAPVWHPDIFCH-OPYAIIAOSA-N 464.588 1.580 0 1 JDAF O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCOCC1 95903183 CJNJMLGGDUQPOS-HYWXBTQMSA-N 488.562 1.731 0 1 JDAF CS(=O)(=O)N[C@@H](Cc1ccc(-c2cccc(Nc3c(NC4CC4)c(=O)c3=O)c2)cc1)C(=O)O 101125273 HUVJBZOVXVKRBF-SFHVURJKSA-N 469.519 1.812 0 1 JDAF Cn1cnc2cc(-c3ccc(N4CC[C@@H](CO)C4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O 115624031 TZFNLHVPSCAXHO-CQSZACIVSA-N 469.567 1.792 0 1 JDAF COC(=O)[C@]1(Cc2ccc(O)c(C[C@H](O)C(C)(C)O)c2)OC(=O)C(O)=C1c1ccc(O)cc1 139713037 JICCDSOXRQWNCM-MHECFPHRSA-N 458.463 1.753 0 1 JDAF O=C1OCc2cc([C@H]3CN4CCN(C(=O)[C@@H]5CCc6nc(-n7cnnn7)ccc65)C[C@H]4CO3)ccc21 148952517 KWCOFABCDVCDID-UCNVEGJOSA-N 487.520 1.042 0 1 JDAF CCOC(=O)[C@@H]1[C@H](c2ccccn2)N(N=O)[C@@H](c2ccccn2)[C@@H](C(=O)OCC)S1(=O)=O 169306776 JWKQXMHLFAXYNV-XSLAGTTESA-N 462.484 1.534 0 1 JDAF CO[C@@H]1/C=C/C=C/CNC(=O)/C2=C/C[C@@H](C)OC(=O)[C@@H](CS2)NC(=O)c2coc(n2)C[C@H](O)C1 199898159 ISWHXHZOHSNHEH-VORYEFEOSA-N 491.566 1.276 0 1 JDAF O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 299810620 OYKWQQNVPZJCBJ-ILRDRHFLSA-N 453.996 1.619 0 1 JDAF O=C(NCc1ccccc1)[C@@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@H]3C5 299824150 KQCZRKVLDBJORC-UWHKPQEUSA-N 487.600 1.983 0 1 JDAF CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](C)O)OCC 299882522 PWVHNHOMAIWNDA-QXAKKESOSA-N 456.476 1.936 0 1 JDAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cnccn1 299884414 TTZGEKDTAPMXII-NHRGSCSFSA-N 456.543 1.808 0 1 JDAF O=C1N=c2ccc(NC(=O)CCSC[C@@H]3NC(=O)[C@@H]4[C@H](N3)S[C@H]3CCCC[C@@H]34)cc2=N1 618013564 YNCBEJVJUXBCTF-QAHQHUNNSA-N 459.597 1.415 0 1 JDAF NC(=O)c1ccc2sc(-c3c(O)nc(N4CCOCC4)nc3N[C@@H]3CCCNC3)nc2c1 1772607678 CVLLQTDEAKQFKB-CYBMUJFWSA-N 455.544 1.558 0 1 JDAF CNC(=O)N(C)[C@H]1CCCN(Cc2cc3nc(-c4cnc(=N)[nH]c4)nc(N4CCOCC4)c3s2)C1 1857607731 MENXVBOTACKEED-INIZCTEOSA-N 497.629 1.633 0 1 JDAF CN(CCCc1ccccc1)[C@@H]1CCc2ccccc2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1 1857610353 URHVTJNXBSFSEC-STRLZESGSA-N 485.577 1.906 0 1 JDAF CC(C)(Oc1ccc([C@H]2CCCc3ccccc32)cc1)C(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356321045 JGFJGYHYYUXOAR-PVNAXAEOSA-N 486.517 1.748 0 1 JDAF CC(=O)O[C@@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C(=O)[C@]2(C)[C@@H]1c1ccc(=O)oc1 2356454884 AKMUMYGVUCYWMD-OFRQMXQWSA-N 474.550 1.933 0 1 JDAF CC[C@@]12[C@@H]3CCN4CC[C@]5(c6ccc(OC)cc6N(C)[C@@H]5[C@@](C(=O)OC)(O3)[C@@H]1OC(C)=O)[C@H]42 2356476690 HYEXIINDBCFMOM-UTHKHBGESA-N 456.539 1.882 0 1 JDAF NC(=O)C1(N2CCCCC2)CCN(C(=O)CCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1 2975320 AFHFVSSVOPYHOM-UHFFFAOYSA-N 487.582 1.510 0 1 JDAF CC(C)C[C@H](NC(=O)COc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819245 BFPUIOQNJUXNHM-WATLYSKOSA-N 470.522 1.925 0 1 JDAF Cc1ccc(S(=O)(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1 14963911 JGWISRNSWGZKGA-NYVOZVTQSA-N 490.601 1.890 0 1 JDAF COC(=O)COc1ccc(C(=O)N[C@@H]2CN(C(=O)NCc3ccccc3)CCC[C@H]2O)cc1 15671944 ROIPFMQUXBBGQV-NHCUHLMSSA-N 455.511 1.703 0 1 JDAF biogenic N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ncc(Br)s2)C1 27642743 JKFWLLNNVJTGKL-ZETCQYMHSA-N 454.281 1.979 0 1 JDAF CCCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 36215760 VSKUDKZDADPATC-MFNXQVDISA-N 482.577 1.951 0 1 JDAF CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC(=O)c1cccc(C(=O)O)c1)c(=O)n2C 38803910 QUTIPHIQWJGVAT-SFHVURJKSA-N 494.552 1.372 0 1 JDAF CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 43018006 WPLGIYZSUVNLES-MRXNPFEDSA-N 494.365 1.747 0 1 JDAF O=C(NCc1cn(Cc2ccc(F)cc2)nn1)Nc1ccc(C(=O)NCN2CCOCC2)cc1 84668437 BKTSXNVGXRTYHK-UHFFFAOYSA-N 467.505 1.807 0 1 JDAF CCN1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCCCN1CCOCC1)[C@@H]2CO 95881582 VXNMHMGWLBIVRP-VGCGRUFVSA-N 480.609 1.337 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)NC2CCCC2)[C@@H](C(=O)NCc2ccncn2)[C@@H]1CO 95884561 NIAAUHDJHRCSBO-YDIOIROFSA-N 492.580 1.604 0 1 JDAF COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 96935482 JJOFULPCAUHEIH-PDGCLVIYSA-N 458.463 1.341 0 1 JDAF O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1ncccc1Cl 114685469 WMXLDHOWZJLXOB-INIZCTEOSA-N 484.879 1.461 0 1 JDAF Cn1cnc2cc(-c3ccc(S(C)(=O)=O)c(N4CCOCC4)c3)nc(NC3CC3)c2c1=O 115625547 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CNS(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2 28530735 BCTLSZQHWJZWPH-CZTZKLFOSA-N 459.568 1.165 0 1 JDAF CNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CCOc1ccc(-c2ccccc2)cc1)N[C@H](C)C(=O)O 29470909 FRVONUPMTQJQGV-WTNAPCKOSA-N 468.554 1.795 0 1 JDAF COc1ccc(CN2CCN(C(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)CC2)c(OC)c1OC 35228206 IPEBOPRSUQGGPH-LPTDTENNSA-N 469.538 1.164 0 1 JDAF CN1CCOc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc21 36379061 DXQBRDXSUQRLIU-UHFFFAOYSA-N 473.523 1.489 0 1 JDAF CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O 82237000 XHEJFOFZSOIENW-KBXCAEBGSA-N 469.007 1.693 0 1 JDAF CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](C4(O)CCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c1O 85511748 CXCGOPMDRMZZCE-KHYDEXNFSA-N 476.478 1.246 0 1 JDAF biogenic,in-vitro C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O 95702073 KPZXTXNIMIJGSG-XFQAVAEZSA-N 474.583 1.781 0 1 JDAF 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494.430 1.157 0 3 JDAF NS(=O)(=O)c1cc(NCCNC[C@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl 13861214 KKQBSEGENLKPKF-ZDUSSCGKSA-N 487.003 1.473 0 1 JDAF 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 17254218 AUSGNBBHNZCEMP-XIRDDKMYSA-N 452.504 1.915 0 1 JDAF Cc1c(C(=O)NCCCN2CCN(C)CC2)sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c12 22810578 BTRVCQYILCUYGX-KRWDZBQOSA-N 488.658 1.535 0 1 JDAF COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 82220903 ORDDORUEHTXMJA-OFAXGOBFSA-N 483.565 1.451 0 1 JDAF COC(=O)[C@@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O)C[C@H]1c1ccccc1 95590428 FIWQTYMXIIZNFR-KEXUJGGDSA-N 463.600 1.601 0 1 JDAF CCCN1[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2CO 95881861 JSPRJWABJIXCIR-YJMBLLCNSA-N 453.539 1.764 0 1 JDAF CCOP(=O)(CCCCn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1)OCC 103281651 PGXQDDSJHCKUNE-UHFFFAOYSA-N 453.440 1.120 0 1 JDAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1 586940046 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462.496 1.773 0 3 JDAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccc(C(=O)OC)cc3)N1[C@@]2(CC)C(=O)OC 61944615 OHVAMMMIETUXET-BMCPXHGSSA-N 473.551 1.703 0 3 JDAF COc1ccc(OC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 61946225 DYYSINDAYMXOAQ-NJNPRVFISA-N 489.573 1.942 0 3 JDAF CCCCOC(=O)N[C@@H](CNC(=O)c1cc(OCc2ccc(C(=N)N)cc2)no1)C(=O)OC 4424113 QEFDZCNYNIRVOK-HNNXBMFYSA-N 461.475 1.335 0 1 JDAF CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O 26015531 RFOUTECLIYSGOW-UHFFFAOYSA-N 462.576 1.213 0 1 JDAF CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)CNC(=O)OCc2ccccc2)C1 82199342 AUUWGJMQZGYWLA-BHDDXSALSA-N 488.585 1.436 0 1 JDAF COCC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95711334 MBQCYSIZLQNGKZ-LLGFUMIMSA-N 477.583 1.622 0 1 JDAF CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)Cc5ccncc5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 95901612 LVKYMQHIUYSGLY-RLCNXLTRSA-N 480.565 1.421 0 1 JDAF 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JDAF CN[C@@H](C)C(=O)N[C@H]1CCC[C@@H]2SC[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O 14964054 YYBUDMKKCZIZQP-CAIZAGQASA-N 470.599 1.666 0 1 JDAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CN(C(=O)C2CCOCC2)C1 95666296 YYYXNACXEIMDGR-NRFANRHFSA-N 467.566 1.979 0 1 JDAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)Cc1cncnc1 95700214 NOSZVAGUZAFMKJ-IUKKYPGJSA-N 498.609 1.834 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(-c3cncnc3)cc2C1=O 95702516 NXFJWNKHPSDLSE-IEGUWTFLSA-N 490.564 1.855 0 1 JDAF CS(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)CC[C@@H]21 95884943 KKWIGFDXCOXOKH-UARRHKHWSA-N 488.606 1.929 0 1 JDAF CC(=O)N[C@@H](CCCCN)C(=O)N1CCC=C1[PH](O)(O)C[C@H](Cc1ccccc1)C(=O)O 169685936 VHQSKIRNUPLKIR-OALUTQOASA-N 467.503 1.202 0 1 JDAF C=[S@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4cc(F)ccc43)n2)CC1 169694633 XTCHTCPRCZGDFP-FZAOIFNZSA-N 459.551 1.801 0 1 JDAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](CS(N)(=O)=O)C2)CC1 169700314 PCVWVBQZVKCVIK-YESZJQIVSA-N 484.648 1.283 0 1 JDAF COC[C@H](CC(C)(C)C)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21 210639366 WAECYGWSVIXHAF-OHQAAIJDSA-N 455.559 1.692 0 1 JDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)/C(=C/N(C)C)Oc1c2c(=O)n(C)c(=O)n1C 587772924 XSHZACGAGJNYBM-ZZBLPQHUSA-N 465.323 1.559 0 1 JDAF CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3c(c2Cl)CCO3)cc1 1772592326 JIAXGNCVONJKSI-RCDUEUHRSA-N 450.915 1.779 0 1 JDAF COC(=O)c1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(Cc4cccc(F)c4)C3)C2=O)cc1 2356290674 YUABQUINWQDNNF-NHCUHLMSSA-N 467.497 1.171 0 1 JDAF O=C1[C@H]2C[C@H](O)CN2C2(CN(C3Cc4ccccc4C3)C2)C(=O)N1Cc1ccccc1Cl 2356305882 OUBOLEHJTVBPSH-RBBKRZOGSA-N 451.954 1.866 0 1 JDAF COC(=O)N1c2c(OC)cccc2[C@@]23[C@H]4CN5C(=O)CC[C@@](CC[C@@]12C(=O)OC)(CC4=O)[C@H]53 2356594343 QWAHFQISKZTEOO-PYQKTNHPSA-N 454.479 1.805 0 1 JDAF CC[C@@H]1O[C@H](Oc2cc(O)cc3oc(-c4ccc(O)c(OC)c4)c(O)c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O 2356641271 KOMHZTUOBVVDPX-MVFRKZTISA-N 476.434 1.182 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CN12)NCc1ccc(F)cc1 2356851040 QDKNVAXFNDNBSY-QKNQBKEWSA-N 492.548 1.281 0 1 JDAF COc1ccc(OC)c(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)c2nnnn2C2CCCC2)c1 203465477 FPOYCLQWORSIDH-OAQYLSRUSA-N 478.575 1.325 0 3 JDAF CC(C)(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 28234493 UNDZSJQMMOCFIZ-CQSZACIVSA-N 467.486 1.152 0 1 JDAF CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCCCCC(=O)O)C(=O)O)cc1 29416943 FNANGUHFLFYAFR-MRXNPFEDSA-N 496.528 1.439 0 1 JDAF COc1ccccc1-c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](NC(=O)CSCC(=O)O)CO[C@H]23)n1 36369366 KDIFATWCDQSHKB-KQEPKPNTSA-N 460.512 1.033 0 1 JDAF biogenic Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N[C@H](C)C(N)=O)c3)c2c1 66066319 VBDSLUKPCWJTPR-JKSUJKDBSA-N 498.609 1.820 0 1 JDAF COc1ccc(CCNc2nc(NCCCNC(=O)C(N)=O)nc3cc(OC)c(OC)cc23)cc1 82118835 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CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3cccc(CO[N+](=O)[O-])c3)CO[C@H]12 45245384 CLPIZLXLFZHTJD-PLACYPQZSA-N 487.417 1.869 0 1 JDAF in-vivo COc1cc(O)c2c(=O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(OC)c(OC)c3)oc2c1 59767846 XRKQHYZMAJTOFJ-IBOCSQOESA-N 476.434 1.009 0 1 JDAF biogenic CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O 64553596 YSWSPOWPCMUWGP-IZFXNUPESA-N 492.620 1.889 0 1 JDAF COCC(=O)NCCCCNc1nc(NCCCN2CCOCC2)c2cc(OC)c(OC)cc2n1 82118518 SSCKMXJHYNSNCH-UHFFFAOYSA-N 490.605 1.736 0 1 JDAF COCC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95727194 DVWROAQAJVOZJI-TWOQFEAHSA-N 478.571 1.017 0 1 JDAF CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3Cc3cccc(Cl)c3)O2)CC1 95885764 VXYBNARMUYFMHF-MYGLTJDJSA-N 451.995 1.613 0 1 JDAF CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCc3ccccc3)O[C@@H](CO)[C@@H]1O2 95903005 TVZJESBMTOHXDE-QXPQREGVSA-N 460.552 1.802 0 1 JDAF O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O 96273813 WRGOUJJZKXTKBL-QEJZJMRPSA-N 462.484 1.924 0 1 JDAF CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2CCC[C@H]21 100425266 RTMXJAWQJQDFPV-DGCLKSJQSA-N 454.530 1.414 0 1 JDAF CCCC(=O)N[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)nc3)cc2s1 143914321 SOHDTVKWPDYKIR-GOSISDBHSA-N 479.559 1.860 0 1 JDAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(C)(F)F)cc32)[C@@H](CN2CCN(C)C(=O)C2)CN1 219010305 VDYSXKSVIFOKDC-SJLPKXTDSA-N 478.588 1.254 0 1 JDAF CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 257429223 GTQXJGMYZPFFKR-HWHGQFAYSA-N 467.471 1.851 0 1 JDAF endogenous,in-man CSc1ccc2nc([C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(C)=O)NC(C)=O)[nH]c2c1 587223852 ODIRUDNVXBFKIH-CKFHNAJUSA-N 490.630 1.778 0 1 JDAF CCC(=O)[C@@]12O[C@@]3([C@@H]4C(=O)OCC[C@H]41)N(CC)C(C)=C(C(=O)OC)[C@@H](c1ccccc1)N3C2=O 1772591444 MGZXRQLZGGIKLA-CBDICTKDSA-N 468.506 1.934 0 1 JDAF Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1 1857535683 OICGDVPCZSVSCO-SDDRHHMPSA-N 472.936 1.082 0 1 JDAF O=C1CC[C@@H](N2Cc3c(cccc3[S@](=O)Cc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1 1857568459 ZHACHZDPPWXARD-JTMIDMFHSA-N 481.574 1.588 0 1 JDAF CC(C)[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]21C[C@H]2C(=O)N[C@@](C)(O1)c1nc3ccccc3c(=O)n12 2356439489 SKGHZLVCSNWVQR-BNELBPEVSA-N 471.517 1.856 0 1 JDAF CC[C@H](C)[C@@H]1NC(=O)[C@H](NC)Cc2cc(ccc2OC)C=CNC(=O)[C@@H]([C@](C)(O)CC)NC1=O 2356686644 NPPOQBIJUXXYGK-XZLYFVATSA-N 474.602 1.103 0 1 JDAF CN(Cc1ccccc1)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@H]12 2356855986 RVJIJMMUHAOFHQ-FVESOWDASA-N 455.536 1.247 0 1 JDAF CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(=O)NCc3ccccc3)CS(=O)(=O)[C@@H]12 26572407 LIYZHQYEQQQJBD-WMZOPIPTSA-N 466.512 1.120 0 1 JDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccncc1)OCCO3 27845313 SXEKZVUTWLJFNH-MHZLTWQESA-N 499.503 1.582 0 1 JDAF 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468.554 1.972 0 1 JDAF O=S(=O)(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO)c1ccccc1 95906780 GUQMEAJIVBGVRY-KFKAGJAMSA-N 489.015 1.895 0 1 JDAF CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(O)nc3=O)O[C@H]12 254045373 IVAFQFCZCUAZRS-IRHPQSOGSA-N 452.508 1.059 0 1 JDAF C[C@@H]1N[C@H](N)CC[C@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@H]1O 263620759 MQHPMJMCBRFLML-AGGDQXJMSA-N 457.957 1.096 0 1 JDAF in-vitro COC(=O)c1ccc(Oc2ccc3nc(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c3c2)cc1 587222326 SSIFYHFXRKXVKN-DOTOQJQBSA-N 484.465 1.446 0 1 JDAF CCn1cc([C@@]2(CC(=O)C(=O)OC)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cn1 962628389 CMGMTLWJXZXDRJ-ZEQRLZLVSA-N 450.495 1.926 0 1 JDAF Cn1c(=O)c(C(=O)NCCC(=O)N2CCN(c3ccccc3F)CC2)c(O)c2ccccc21 1772570440 WXAFHAWRBBOSLH-UHFFFAOYSA-N 452.486 1.852 0 1 JDAF COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1 1772606103 LRLQGXMZASMZBM-XIRDDKMYSA-N 462.934 1.548 0 1 JDAF CC(C)(C)OC(=O)N1CCC(N[C@@H]2CCN(C(=O)c3nc4c(C(N)=O)cccc4[nH]3)C2)CC1 1772652359 KYQACTVUMMREBC-OAHLLOKOSA-N 456.547 1.865 0 1 JDAF CC(=C[C@H](C)Cc1ccccc1)CC[C@@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@](C(=O)O)(C[C@H]1O)O2 2356423025 ZYVFCWVERNZCTQ-YKBCORJYSA-N 464.467 1.192 0 1 JDAF CC=C(C)C(=O)O[C@@H]1[C@H]2OC(=O)[C@]3(C)[C@H]1C[C@@]14C2=CO[C@H](OC(=O)CC(C)(C)O)[C@@H]1C[C@@H](O)[C@H]43 2356767274 YFICAUKQIDAHTG-NVGHXFEVSA-N 476.522 1.757 0 1 JDAF C=Cc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1C 2356844527 NWCGWYXWDCOLDG-RMVFICBOSA-N 488.489 1.349 0 1 JDAF Nc1nc(SCc2ccc(Br)cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 29057293 ACESJTDCKDSICF-XNIJJKJLSA-N 468.333 1.075 0 3 JDAF C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 4500077 SWXJALWQNDGGII-COPCDDAFSA-N 453.539 1.442 0 1 JDAF COc1cccc(NC(=O)N2CCN(C(=O)c3ccccc3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)c1 25431148 LJWYPFJHLHLFGK-LEWJYISDSA-N 479.537 1.449 0 1 JDAF biogenic 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N#Cc1ccc(OCCN2C[C@@H]3CN(CCCNS(=O)(=O)c4ccccc4)C[C@H](C2)O3)cc1 141597586 NEQXHQUCZHHDMW-ZRZAMGCNSA-N 470.595 1.691 0 1 JDAF N[C@@H](Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587222571 ZCKNWANVIAMGRK-DTWKUNHWSA-N 481.225 1.648 0 1 JDAF O=C(NCc1cccs1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(-n4cccn4)cc3)[C@H]12 2356833986 KKSMNZNYIBGQGL-IVDHNXQLSA-N 469.592 1.424 0 1 JDAF O=C(Nc1ccc(Cl)cc1)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 61903241 BHIBNHWHGNMOHK-PLLDYVMSSA-N 450.900 1.717 0 3 JDAF COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 11680536 MQQJZPWSYVPWPF-CEXWTWQISA-N 491.614 1.678 0 1 JDAF in-man CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)OC(C)(C)C)S3(=O)=O)c(F)c2)C(=O)O1 40424154 KZQJFXWFKHJDBQ-AWEZNQCLSA-N 472.495 1.589 0 1 JDAF C[C@@H](CS(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1 43068678 GIBQDXZIIALFGR-KBXCAEBGSA-N 484.552 1.258 0 1 JDAF CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc2cccc(OC)c2OC)cs1 82071028 LUQKELIMDSLQJU-OAHLLOKOSA-N 480.612 1.964 0 1 JDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 95887157 VWRSVZSWDSMGOW-KJJMTIBFSA-N 457.502 1.677 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccccn3)O[C@H](CO)[C@@H]1O2 95901381 QRQKCCXOCVFUAZ-RMIRKMSDSA-N 454.527 1.283 0 1 JDAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCc2ccccc2C1 95905947 GXTZLMDBZFHHTE-KSEOMHKRSA-N 462.543 1.988 0 1 JDAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C)cc1 100913142 PCVKMWBHMRDXJU-MTDLYHHPSA-N 479.426 1.962 0 1 JDAF Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C(N)=O)CC3)C2)c2cc(C(F)(F)F)ccc21 101448245 AFBZMWCSHPIYMB-NNUKFRKNSA-N 452.481 1.849 0 1 JDAF NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1C(F)(F)F 113492766 XJXDEXVRWRJGIY-QZTJIDSGSA-N 461.440 1.978 0 1 JDAF C[C@@H](O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C 118937372 MMAFNNBLJJXUCU-BMBCFKBOSA-N 496.641 1.102 0 1 JDAF endogenous,in-man O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)N2CCOCC2)CC1 139222412 MAKAEHHWHKFEMK-UHFFFAOYSA-N 484.532 1.068 0 1 JDAF Cc1cnn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)c1 142329804 LIIQIHNWMMUBKC-VGTOOOLASA-N 468.445 1.352 0 1 JDAF C[C@@H]1NNC(=O)[C@@H]2[C@H](NC(=O)CSc3nnc(N4CCCCC4)n3-c3ccccc3)O[C@@H](C)[C@@H]12 618014327 RMXSNWLRUALMFA-RTOVEXDRSA-N 485.614 1.466 0 1 JDAF CCN(CC)CCOc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1 653822710 XUFLIVVUGPRULF-UHFFFAOYSA-N 454.575 1.213 0 1 JDAF C[C@@H]1O[C@H](Oc2ccc(C=CC(=O)OC[C@@H]3CCCN4CCCC[C@H]34)cc2)[C@H](O)[C@H](O)[C@H]1O 2356520834 AVJNWBOJPTXAPF-BEKMFXQZSA-N 461.555 1.714 0 1 JDAF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H]([C@@](C)(O)C[C@H]3OC(C)=O)[C@@]23OC(=O)C(COC(C)=O)=C13 2356522973 AZSHWYRWWZAIDU-QBOSYOBPSA-N 462.495 1.762 0 1 JDAF CC[C@H](C)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@](C)([C@@H]3OC(=O)C=C3C)[C@H]3[C@@]24CO[C@@]3(O)[C@@H](O)[C@H](C)[C@H]14 2356549744 JDSMNGUJOKFCLK-HUHWWFJCSA-N 464.511 1.100 0 1 JDAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(=O)CCc3ccccc3)c(C)cc2c1 2356703933 BENBJERTAOQKCW-OFWZXNGHSA-N 498.528 1.857 0 1 JDAF CC(C)C(=O)N=c1ccn([C@@H]2CC[C@H](O[C@@H]3C[C@H](O)[C@H](N(C)C)[C@H](C)O3)[C@H](C)O2)c(O)n1 2356800036 PPTPVGBUGCLOOV-BSIBEFJDSA-N 452.552 1.181 0 1 JDAF COc1cc([C@@H]2Oc3cc(O)cc(OC)c3C=C2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1O 2356843383 NLEMBTWZOYHVMI-IYSNKGBKSA-N 492.477 1.442 0 1 JDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Cl)cc1 95885510 CIVJWGDULNJRDX-UKAVVXHISA-N 474.945 1.586 0 3 JDAF Cc1nc2ccc(N(C)Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 13822807 ROWWLMPPVFHRBH-IBGZPJMESA-N 452.467 1.916 0 1 JDAF CN(C)C1(N(C)C)Oc2c(c(=O)n(C)c(=O)n2C)[C@H](c2ccc(Br)cc2)C1(F)F 19319335 YYHJFBGHPNHNCB-AWEZNQCLSA-N 473.318 1.783 0 1 JDAF COCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2ccc(OC)cc2)c1=O 25217864 HLSAYMVYKHRNNF-CVEARBPZSA-N 461.540 1.640 0 1 JDAF biogenic Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc12 31870718 OMELCXXTIBQUEY-KKUMJFAQSA-N 487.557 1.698 0 1 JDAF CC1=C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 43284978 APSMAGORDNOCCD-HNNXBMFYSA-N 479.358 1.906 0 1 JDAF Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(C(N)=O)cn4)cc[nH]c3=O)nc12 49070618 UYXURDMCTIHUQQ-UHFFFAOYSA-N 462.514 1.471 0 1 JDAF C[C@@]1(CO)O[C@H](Oc2ccc(C(=O)C[C@@H](O)c3ccc(O)cc3)c(O)c2)[C@](C)(O)[C@@](C)(O)[C@]1(C)O 70454601 DTUOOMUOSOPHFD-YRTXQGNDSA-N 492.521 1.143 0 1 JDAF biogenic,in-vitro Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@H]1CO[C@H]2CO[C@@H]4N21 95560247 RLOWKBDVAAZKDU-VHEHZTHKSA-N 454.523 1.066 0 1 JDAF COc1ccccc1CN(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C 95853923 QHTRHHVBBSPOHC-DNVFCKCGSA-N 459.591 1.943 0 1 JDAF COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2C(=O)NC(C)C 95884510 RKZCTJVPZQLRIW-YJMBLLCNSA-N 486.544 1.499 0 1 JDAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc4c(c3)OCO4)O[C@@H](CO)[C@H]1O2 95903059 ZGEAGHWTKPKCOK-AVBSYJKISA-N 484.505 1.701 0 1 JDAF O=C(c1ccn[nH]1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 140355879 HXRDYCYTLOKHMT-UHFFFAOYSA-N 465.489 1.179 0 1 JDAF Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(C(=O)c2ccc(F)cc2)CC4)cn1 198540226 IWVNGHIFTPGMQQ-UHFFFAOYSA-N 474.500 1.943 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4Cc5cnc(-n6cnnn6)nc5C4)C[C@@H]3CO2)c1C 473179343 FKMWVXBCDWWRBS-CEQIKUNHSA-N 489.515 1.450 0 1 JDAF CCS(=O)(=O)c1cccc(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 586922645 YAVQHTLPWGQVSB-UHFFFAOYSA-N 456.568 1.697 0 1 JDAF COC(=O)[C@@H]1CC[C@H]1[C@H]1N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963699228 BHOUKAYCHRDWER-AANPDWTMSA-N 452.507 1.959 0 1 JDAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)Cc4ccncc4)C[C@@H]3C)nc2c(F)c1OC 1772599516 IYQZJEZGGHWCKE-HOCLYGCPSA-N 483.548 1.761 0 1 JDAF 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 2356349010 PKEIANRJWPKSML-XSHVMISISA-N 478.623 1.954 0 1 JDAF COC(=O)C1=CC[C@@]23CC[C@@H]([C@](C)(C=CC=C(C)C(=O)OC[C@H](O)CO)OC2=O)[C@]3(O)CC1 2356437162 JCLIEVRKSAIZLM-SFIYLJHVSA-N 464.511 1.112 0 1 JDAF CCCCCNC(=O)[C@H](CCc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O 13472215 XKCDBGVIQQCVTI-INIZCTEOSA-N 466.487 1.192 0 1 JDAF CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NCCN3CCOCC3)cn2)CC1 13818479 OOOWQKAGZJCKMJ-UHFFFAOYSA-N 481.601 1.321 0 1 JDAF CNC(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O 13862596 LPYMJMNMSVGMAZ-IBGZPJMESA-N 497.502 1.479 0 1 JDAF CN1CCN(C(=O)c2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C 14979293 BMTUWFRODUAELZ-IBGZPJMESA-N 479.512 1.684 0 1 JDAF CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15959667 URRKMQLPTFPVJH-BEVDRBHNSA-N 480.521 1.204 0 1 JDAF biogenic Cc1ccn(NCS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1 29040400 JIGPMUMTDSUAJS-UHFFFAOYSA-N 467.551 1.275 0 1 JDAF CN1C[C@H](c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(O)c3ncccc23)CC1=O 40917616 JQHRBYOCKAFRDX-CYBMUJFWSA-N 472.498 1.754 0 1 JDAF Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NC(CO)CO)c4)[C@@H](C)C3)c12 45302532 KJFJUZUMQQERFW-HNNXBMFYSA-N 467.530 1.092 0 1 JDAF Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)n(C)c1=O 82150379 QSZLMVXRYVDPJQ-UHFFFAOYSA-N 481.534 1.156 0 1 JDAF C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)([C@@H](C)OC)C(C)(C)OC(C)=O)[C@H]12 85995833 XGLOPSNBSMBXSE-GTQWNXSQSA-N 453.532 1.530 0 1 JDAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2cccc(F)c2)O[C@H]1CO 95677326 ZNMNRMGCWQWZTD-BJLQDIEVSA-N 466.531 1.728 0 1 JDAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)S(C)(=O)=O 95834642 OLEACRSIRJHBJS-BXTJHSDWSA-N 467.588 1.076 0 1 JDAF CN(C)CC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCCCC1 95879553 IVVUFQQZYYHVQW-MMTHZHQFSA-N 478.593 1.580 0 1 JDAF CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)C5CCOCC5)ccc4O[C@H]3[C@@H](CO)O2)CC1 95899658 QKKJQRMYAUQGIB-YCYVKTGYSA-N 473.570 1.210 0 1 JDAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2CO)c1 95906714 DLPKAADRPBRJKH-HLAWJBBLSA-N 466.531 1.728 0 1 JDAF O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](O)c1ccccc1F 145853998 MOPNSNLJEARISU-JLPLCBDJSA-N 470.892 1.794 0 1 JDAF Cc1cccc(N[C@]23c4ccc(C)cc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H]3OC[C@H]2O)c1 299812696 OXXATFDWFBDKRZ-GOILELMISA-N 466.534 1.461 0 1 JDAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)cccc12 586939023 ZQTSBVDEZYSMBU-LBPRGKRZSA-N 488.961 1.485 0 1 JDAF COc1ccc2nc([C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCCNC(C)=O)NC(C)=O)[nH]c2c1 587223990 LIGADJUFFJVZAG-IQUTYRLHSA-N 474.562 1.065 0 1 JDAF O=C(NC1CC1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1C1Cc2ccccc2C1 1857588693 UNPUGLNESTYBLK-DHIUTWEWSA-N 459.546 1.720 0 1 JDAF CN=c1nc2c(c[nH]1)c(-c1ccc(N3CCN(C)CC3)nc1)nn2Cc1cn(Cc2ccccc2)nn1 1857757644 CXISENKPXGMZEE-UHFFFAOYSA-N 495.595 1.792 0 1 JDAF CN1CCN(C(=O)[C@@H]2CCC[C@H](NC(=O)NC3(c4ccccc4)CCOCC3)CN(C)C(=O)C2)CC1 2356299062 UTGFYISEPSNZQF-GGAORHGYSA-N 499.656 1.783 0 1 JDAF COC(=O)N1c2c(ccc(O)c2OC)[C@]23CCN4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 2356384438 QMHWHFWJDPTIQE-OTGYPNLISA-N 458.511 1.920 0 1 JDAF O=C1[C@H]2C[C@@]34O[C@@H](c5nc6ccccc6c(=O)n52)N1CN1[C@@H]3N(C(=O)C12CC2)c1ccccc14 2356669184 PVXTUOIMWMPANT-GUJWQKPFSA-N 453.458 1.586 0 1 JDAF CC=C(CO)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@@H](N)C=C1 2356854956 QXSDWXMFOFFAOJ-DRLORSAXSA-N 498.532 1.643 0 1 JDAF C[C@H](CCC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)CCC(=O)NCCc2ccc(O)cc2)C[C@H]1O 2356867048 VQYVTRPNVGUOGV-FFILKFEJSA-N 467.515 1.509 0 1 JDAF COc1ccc(OC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 61945773 IKCPXJXAZOQLMC-FGSXEWAUSA-N 489.573 1.942 0 3 JDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccccc2)OCc2cn(nn2)CCCC1=O 61946236 NWYXEXAEFWIOJN-LQWHRVPQSA-N 459.547 1.933 0 3 JDAF C[S@@](=O)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28018206 QOUAKCSJKQEPLO-LJAQVGFWSA-N 454.618 1.298 0 1 JDAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN 82165114 DOFYBTTWLCRPCL-FCHUYYIVSA-N 487.645 1.812 0 1 JDAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO)c1ccncc1 95675107 ZGRBCZVMEMXSST-YTQUADARSA-N 453.948 1.742 0 1 JDAF COc1ccc(NC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95810274 OFOUXQSPHPQRAF-SPEDKVCISA-N 488.589 1.975 0 1 JDAF CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1C(=O)c1cnccn1 95879766 JXXJAUMFHXWTIE-HXHBTQRASA-N 463.538 1.536 0 1 JDAF CN(CCN1C[C@@H]2CN(CCc3ccccc3F)C[C@H](C1)O2)S(=O)(=O)c1ccc(C#N)cc1 140810567 YSEUGKIDEPJNDB-SZPZYZBQSA-N 472.586 1.946 0 1 JDAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]43)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 169296768 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1.917 0 1 JDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NC1Cc2ccccc2C1 95885978 SLIQGYDKDOTZNS-UARRHKHWSA-N 465.550 1.505 0 1 JDAF COc1ccccc1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 95887316 YKBSBMDVZJDWJN-IKJKNFHUSA-N 498.580 1.980 0 1 JDAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2 95900074 WUDFYNKHDCFQCW-WPSJIRAHSA-N 496.516 1.911 0 1 JDAF COc1ccc(CNC(=O)C[C@H]2CC[C@H](NS(=O)(=O)c3cccc(OC)c3)[C@H](CO)O2)cc1 95904588 ZLGFEITZDUIRKX-HJNYFJLDSA-N 478.567 1.597 0 1 JDAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]2CO)cc1 95906376 DBRLRRFSSDOERR-PMVMPFDFSA-N 474.579 1.857 0 1 JDAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(S(=O)(=O)C3CC3)CC2)C1 118801071 YBLNSIVEOFFIIM-UHFFFAOYSA-N 466.571 1.703 0 1 JDAF O=C(COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1)NC[C@@H](O)CO 136613912 WZKAOVPUFNIDPW-MRXNPFEDSA-N 485.472 1.722 0 1 JDAF CNc1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 144164835 STAXLLCEMRVTRJ-KRWDZBQOSA-N 482.609 1.495 0 1 JDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N[C@H](C(=O)O)c4ccccc4F)nc23)N1 145132304 RBULCCYGRRYQEP-LVOZBFFPSA-N 452.406 1.256 0 1 JDAF Cc1nc2cccc(-c3cc4c([nH]3)[C@@H](C)NC4=O)c2nc1N[C@H]1CCC[C@@H](NC(=O)[C@H](N)CO)C1 223431836 SGCVXQAEURWEAZ-MJXUCMMTSA-N 477.569 1.897 0 1 JDAF CC(C)COc1cc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br 587217509 CXXPJKATPYAHBY-RYUDHWBXSA-N 485.335 1.664 0 1 JDAF O=N[C@H](COc1cc(F)cc(F)c1)n1c(ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O 587944353 FOEVAMDTWFCYBO-AWEZNQCLSA-N 478.364 1.996 0 1 JDAF COc1cc2c(=NC3CCN(C)CC3)nc(N3CCCN(C)CC3)[nH]c2cc1CCCNC(C)=O 1857586696 HAHIHYHVAXRHQR-UHFFFAOYSA-N 483.661 1.777 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NC(=S)Nc3ccc(-n4cccn4)cc3)CN12)NC1CC1 2356843409 NLJMPCARCXFUHL-MISYRCLQSA-N 467.599 1.159 0 1 JDAF COc1cc(CCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 12153881 RAMYDZNQLYKTGB-COWNTTACSA-N 488.489 1.586 0 1 JDAF endogenous,in-man O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O 16032817 GNKAGZAEWFXPAB-FCHUYYIVSA-N 473.485 1.991 0 1 JDAF biogenic C[C@@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCN4CCOCC4)c3c2)C1 20683465 BSBCPASYQFTKRX-MRXNPFEDSA-N 462.572 1.011 0 1 JDAF COC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(C(C)=O)CCN1C(=O)NC1CCCCC1 25421187 XIDYGFSNQVKMBM-YADHBBJMSA-N 488.585 1.471 0 1 JDAF biogenic CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)C(C)C)C(C)C 26568329 GYFYDANKVUKCLT-BPBCIEFSSA-N 484.682 1.732 0 1 JDAF CC[C@@H]1c2c(nc(N)[nH]c2=O)NC[C@@H]1CCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 58590859 GOKSNIJPDRLOBQ-HRCADAONSA-N 471.514 1.568 0 1 JDAF CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N[C@H]1CCCCNC1=O 82070962 DKFVOIUNTFZSBG-DLBZAZTESA-N 489.623 1.520 0 1 JDAF COC(=O)Cn1c(=O)c(NCc2ccc(OC)cc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205044 MKKXTLXSNSGKNN-SFHVURJKSA-N 450.495 1.841 0 1 JDAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccncc3)O[C@H]2CO)c1 95907533 BDTODZLMHITUDZ-YYWHXJBOSA-N 463.556 1.026 0 1 JDAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@H]6[C@H](O)[C@@H]5[C@@]5(OC(C)(C)O[C@@H]5[C@@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 95909906 VZNFSRNIOOSRLO-FFHFCRAYSA-N 493.641 1.271 0 1 JDAF biogenic,in-vitro CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CNC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 103261895 JUMFLEBVAOKXJD-VEQFOHNZSA-N 468.520 1.747 0 1 JDAF CNC(=O)CC1(NC(=O)c2cc(OCC(F)(F)F)c(C3(F)CCC3)cn2)CS(=O)(=O)C1 149244662 WUIOWVONOWXOER-UHFFFAOYSA-N 467.441 1.405 0 1 JDAF CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O 195406046 KIUDFUURRUOAMD-KJUCQMERSA-N 452.548 1.333 0 1 JDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Nc4cccc(CN5CCOCC5)c4)nc23)N1 205032039 GLFIIRCMVDNBBQ-WQRHYEAKSA-N 475.513 1.455 0 1 JDAF CO[C@H]1C[C@H](Oc2ccc(O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)c(C(C)=O)c2O)O[C@H](C)[C@H]1O 238750781 MJUAEVZNNYRTEZ-RLPGCXIJSA-N 456.488 1.374 0 1 JDAF O=C1CCC2(C1)CC(=O)N(CCCCN1CCN(C3=N[S@](=O)c4ccccc43)CC1)C(=O)C2 253637250 SOMDIASZQSBXSN-MGBGTMOVSA-N 470.595 1.756 0 1 JDAF Nc1ncnc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc12 586942183 BQEJMBXTEMNLIG-UHFFFAOYSA-N 476.154 1.981 0 1 JDAF COc1cc(C=CC(=O)O)ccc1O[C@H](CO)[C@H](O)c1ccc(OS(=O)(=O)O)c(OC)c1 2356342142 KDEUQTJCZQGNJS-UYAOXDASSA-N 470.452 1.457 0 1 JDAF CCC=CCC=CCC=CCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356522713 PSRSTOVXIJTKGG-UIYVNIBZSA-N 486.602 1.516 0 1 JDAF C[C@@H](CO)CCC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356554385 OUIDDJQSHXRSHT-AOHFWBCHSA-N 484.674 1.439 0 1 JDAF NCCCNC(=O)C[C@H](CCCCCCCCC(=O)O)N1CC(=O)N[C@H](Cc2ccccc2)C1=O 2356843350 NKXAGYWOLHAYAM-FCHUYYIVSA-N 488.629 1.985 0 1 JDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 61946013 RIYOEJIKZKGUHQ-CSODHUTKSA-N 497.593 1.262 0 3 JDAF COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccncc2)cc1C 198838188 CDSDSRSBZWCKEB-SFTDATJTSA-N 486.594 1.859 0 3 JDAF CC(C)NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1C1CCN(Cc2ccccc2)CC1 199236499 AZVGSRBPIKAMCT-QFIPXVFZSA-N 450.605 1.038 0 3 JDAF COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C[C@H](O)CN)CC2)CC1 13439966 PNAYGRSQMBUGLN-QGZVFWFLSA-N 454.015 1.157 0 1 JDAF COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1 13440725 IPTHFGHOMKEWQH-UHFFFAOYSA-N 469.523 1.258 0 1 JDAF CC(=O)O[C@H]1c2c(c3c(n2C#N)C(=O)c2c(O)cccc2C3=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)O 16953893 BQWLWNOFIHHESO-QPXUXIHVSA-N 496.428 1.203 0 1 JDAF biogenic Cc1sc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)nc1C(=N)N 36107692 VBSMXQWFXVIPLT-CVEARBPZSA-N 476.603 1.132 0 1 JDAF Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 36382542 IOEWYLZWGJMLLR-UHFFFAOYSA-N 453.542 1.125 0 1 JDAF Cn1cccc1-c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 45349731 FZGPDMXXOBFICB-FTWQHDNSSA-N 451.932 1.303 0 1 JDAF COc1ccc(-c2oc3c([C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(O)cc(O)c3c(=O)c2OC)cc1O 59768424 MLZXHJBYYFPYBF-UFGFRKJLSA-N 476.434 1.137 0 1 JDAF O=C(Nc1ccncc1)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1 84706191 YKYSXKNNWLACPL-NTYLBUJVSA-N 452.463 1.180 0 1 JDAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cnccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95796461 YGSZJNHATBNAGZ-HOIFWPIMSA-N 499.568 1.708 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccncc1 95862240 XSVWXWXXBTWSOZ-LZJOCLMNSA-N 476.599 1.805 0 1 JDAF O=C([C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cccnc1)N1CCOCC1 95880125 RTAXLXNLMBNMJO-IQFVJIFQSA-N 490.560 1.473 0 1 JDAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1Cc1cocn1)N1CCOCC1 95880848 LNVKLFDXWWOAGD-CJTFWIGWSA-N 494.523 1.665 0 1 JDAF CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCC(N)=O)cccc32)C(=O)N1Cc1ccccc1 100424957 LWIUVJRZIICNSO-FQEVSTJZSA-N 469.519 1.921 0 1 JDAF Cc1cc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@H]2C(F)(F)F)cnc1N 210874843 DPOASVSBGPHHSW-DZKIICNBSA-N 464.448 1.530 0 1 JDAF C[C@@H]1[C@H]2CN(C(=O)C(C)(C)O)C[C@H]2C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)cc12 261189948 YTLGMBPYGTWHDZ-SVYNMNNPSA-N 465.558 1.500 0 1 JDAF O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@H]2c2ccc3c(c2)OCO3)cc1F 1857753832 KLBIRORQDBTLSE-ROUUACIJSA-N 498.489 1.834 0 1 JDAF CSCC(=O)N1CC[C@H](NC(=O)Nc2cccc(SC)c2)[C@@H]1C(=O)N1CCC[C@H]1C(N)=O 2356751457 HRJUBPKYEYXTMA-XYJFISCASA-N 479.628 1.339 0 1 JDAF CS[C@@H]1c2ccccc2O[C@]12C(=O)N1O[C@]3(CCCCC3=O)[C@H](O)[C@]1(SC)C(=O)N2C 2356819849 FFUFIKVVLJPVQD-ZALSBGIRSA-N 464.565 1.727 0 1 JDAF O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1 26375978 HMLANHPVUFCJDC-XLIONFOSSA-N 468.510 1.612 0 1 JDAF CC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 35273966 HJZJKRIOLQAAGX-GOSISDBHSA-N 463.498 1.135 0 1 JDAF CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)C(F)F)CC3)cn2)CC1 49069308 YYUKEXGSOFPCPC-UHFFFAOYSA-N 460.547 1.826 0 1 JDAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)NC[C@@H]1C 95687175 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COCC(=O)N(C)C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 61947158 IEOZITPNGUNYCW-FLRRRYEYSA-N 493.560 1.019 0 3 JDAF COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1S(=O)(=O)c1ccccc1 25429010 KKWJGBZOWANKMG-DNVCBOLYSA-N 477.514 1.019 0 1 JDAF biogenic CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2Cl)(C(=O)N2CCOCC2)CC1 36143416 NTWJEOHBQZOSKK-UHFFFAOYSA-N 489.997 1.890 0 1 JDAF CCCO[P@](=O)(OC[C@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl 49020789 RIORHCUGGPKZOH-DQVOMFQJSA-N 496.668 1.383 0 1 JDAF CC(C)N(CCCNC(=O)OCc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 95556563 RYZMHHMRBGXDJC-ZDXOVATRSA-N 499.572 1.055 0 1 JDAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H](C)N(S(C)(=O)=O)C[C@H]1C 95692837 CRZDWKBDRGRNEI-SXGZJXTBSA-N 494.570 1.693 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(C3=CCCC3)ccc2S1(=O)=O 95701465 SLQIFDZXSWNEBF-GUXCAODWSA-N 472.629 1.914 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc2c(c1)OCO2 95852963 ZLSVBQPGKZIPOU-BSRJHKFKSA-N 473.574 1.663 0 1 JDAF Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C 95860626 ZMFVFBQYBHAIKE-KHYOSLBOSA-N 477.566 1.571 0 1 JDAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1 95905658 QFELPYBSEVVAIX-YSIASYRMSA-N 467.975 1.671 0 1 JDAF O=C(CCN1CCCCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO 95905719 AIMSDYMBIWUTBJ-NRSPTQNISA-N 471.595 1.395 0 1 JDAF C[C@@H]1N[C@@H](N)CC[C@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@H]1O 98208712 MQHPMJMCBRFLML-OJFPTFHUSA-N 457.957 1.096 0 1 JDAF in-vivo Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 586940465 STCKNIGTFPUAND-IBGZPJMESA-N 466.527 1.489 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2ccc3c(c2[nH]1)CCCC3 587226990 WIABQVSVGUMXQE-DMPWYTOCSA-N 498.628 1.935 0 1 JDAF O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cccc4sccc34)CC1)[C@@H]1C[C@H]2[C@@H](O)[C@H]1O 1857764349 XVUATXAVUFXNQC-XCXMUSTGSA-N 469.607 1.776 0 1 JDAF 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 2356383882 CBBMPSOESPMWIC-MSAMJQAUSA-N 468.631 1.965 0 1 JDAF CNCCOC(=O)C=C1CC[C@@H]2[C@H]([C@@H]1C)[C@H](O)C(=O)[C@@H]1[C@]2(C)CC[C@@H](O)[C@]1(C)C(=O)OC 2356445216 YQNVHQBNMDNXCT-UHEGHEHPSA-N 451.560 1.238 0 1 JDAF CO[C@H]1O[C@@H](OC)C(COC(C)=O)=C2C=C[C@@](O)(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)[C@@H]21 2356662888 KDHDHZVNCTZTCT-KHFRZORUSA-N 484.542 1.896 0 1 JDAF O=C(NCCc1ccncc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1F 95881154 NHXCKYULPOVGCJ-XAHYKELJSA-N 462.525 1.905 0 3 JDAF Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)CC(=O)N2 756026 LYNFOWLZIUWICG-CVDCTZTESA-N 454.571 1.871 0 1 JDAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1 26576711 DTQVQMXEHJCDSP-IBGZPJMESA-N 475.567 1.786 0 1 JDAF N[C@@H](Cc1ccccc1)C(=O)NCCCCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O 26716932 LAHSHMPSSJAHAY-IBGZPJMESA-N 459.550 1.982 0 1 JDAF COCc1c(O)c(C)c2c3c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]3C[C@@H](c1ccc(OC)cc1)O2 28969915 ZVRUQULOIBIROB-RTUURROFSA-N 490.505 1.637 0 1 JDAF Nc1nc(NCC2c3ccccc3-c3ccccc32)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 36272661 GEPIZLZKSWYIRT-CLWLKPMESA-N 460.494 1.244 0 1 JDAF CN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](COC(=O)c1ccc(Br)cc1)c1ccccc1 40916920 LKHOPRZQBRZOTI-WJFTUGDTSA-N 463.328 1.499 0 1 JDAF COc1cc(OC)c2nc(C(F)F)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1 73156463 JZCSAFXSBBVZTH-UHFFFAOYSA-N 477.472 1.839 0 1 JDAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCCCN3CCOCC3)c2cc1OC 82125358 XCOOTHMRLLVLNH-QGZVFWFLSA-N 458.563 1.496 0 1 JDAF CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O 82167595 XHUHZMRAQJDNIM-IEBWSBKVSA-N 462.616 1.656 0 1 JDAF CN(C)c1ccc2sc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)nc2c1 84634834 VRLUNTUIOWWNMA-SVYABLODSA-N 450.952 1.569 0 1 JDAF COc1cc(CCCO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 85663509 RAMYDZNQLYKTGB-UMBJODAVSA-N 488.489 1.586 0 1 JDAF in-man CCCCC/C=C\C[C@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CCCCCCCC(=O)O 95626191 OERHNMHLKBHOMH-GRIBZEQKSA-N 490.590 1.967 0 1 JDAF in-man C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCO2 95818384 GOEWTOAFXZXQCM-BSRJHKFKSA-N 473.574 1.663 0 1 JDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(Cc2cncnc2)CC1 95867647 DODXMHDBRNDKQH-OAQYLSRUSA-N 485.610 1.819 0 1 JDAF COCC(=O)N1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1 112943363 KWRMMGQBGIIMIQ-INIZCTEOSA-N 488.566 1.120 0 1 JDAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2cnccc12 210827508 PMYGKDMDVJTOAY-GBOPCIDUSA-N 450.326 1.933 0 1 JDAF CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@H]3CC[C@@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 257393659 CDCHBVSDWNDPOE-ARBZCFIKSA-N 498.484 1.040 0 1 JDAF endogenous,in-man CC(=O)O[C@@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](C)[C@@H](O)[C@H]1O 257521044 QGPZJURATJCKHO-GAODTKGJSA-N 474.418 1.354 0 1 JDAF endogenous,in-man COC[C@@H]1CCCN1S(=O)(=O)c1cc(I)c2c(c1)C(=O)C(=O)N2C 299830291 IFZYCMJYVLNNQH-VIFPVBQESA-N 464.281 1.250 0 1 JDAF CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](C)O)OCC 299882523 PWVHNHOMAIWNDA-UHOSZYNNSA-N 456.476 1.936 0 1 JDAF CC(C)Oc1cc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br 587220717 SPMZBEPKXKAGMT-MNOVXSKESA-N 471.308 1.417 0 1 JDAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2nn(-c3ncccn3)cc2Br)c1OC 587938809 BQWLZWCCXVMWBQ-JTQLQIEISA-N 466.248 1.661 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)c1OC 1772578098 YAKBEHURGKPCQY-PXNSSMCTSA-N 478.488 1.583 0 1 JDAF Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(S(C)(=O)=O)nn4C)n2)cc1CN1C[C@H](O)CO1 1772650187 XHZBYLHQKQHUCB-INIZCTEOSA-N 484.542 1.113 0 1 JDAF CC=C(C)C(=O)O[C@H]1[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H](OC(C)=O)[C@@H](O)[C@H]1OC(=O)C(C)=CC 2356332195 AVGPLLRNPRGVJB-YRIPFXIYSA-N 468.499 1.288 0 1 JDAF COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)c1 1361836 QCZYLLVCEYEQOR-UHFFFAOYSA-N 456.528 1.388 0 3 JDAF O=C1NCCC[C@@H]1NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)C1CCCCC1 5433798 MTPWYZDJUSFHEB-VQTJNVASSA-N 458.534 1.454 0 1 JDAF biogenic N=C(N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)n1 16052024 MIEXIWNUQBMNML-ZBFHGGJFSA-N 464.592 1.048 0 1 JDAF in-vitro CN(C(=O)[C@H](Cc1ccc([C@H](N)NN)cc1)NS(=O)(=O)Cc1ccccc1)C1CCCC1 19172699 CWIQDOZXBVFZKT-FCHUYYIVSA-N 459.616 1.539 0 1 JDAF Cn1c(=O)c2c(nc3n2CCCN3CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O 26577430 MHMIJKZAFZPTOO-UHFFFAOYSA-N 451.575 1.246 0 1 JDAF CN[C@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](C)C(=O)O 26838742 NETWGENZKBHHIR-KNXBSLHKSA-N 453.539 1.682 0 1 JDAF COC(=O)c1c(O)c(SC[C@H](NC(C)=O)C(=O)O)cc2nc3c(C(=O)O)cccc3nc12 34073951 OASZWJLWTQFSBQ-LBPRGKRZSA-N 459.436 1.655 0 1 JDAF biogenic CC[C@@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@](O)(CO)[C@@H]12 38348175 NWKWZYXSZTVTRL-XIIGDZAISA-N 476.522 1.889 0 1 JDAF biogenic,in-vitro CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3cccc(Cl)c3)O2)CC1 95885758 VXYBNARMUYFMHF-CBPXPLCBSA-N 451.995 1.613 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCc3ccccc3)O[C@@H](CO)[C@@H]1O2 95901277 JMCGNFYTTKQFGL-HMMJVGNDSA-N 467.566 1.930 0 1 JDAF COc1cc(O)c2c(=O)c(S(=O)(=O)O)c(-c3ccc(O)c(OS(=O)(=O)O)c3)oc2c1 238778571 NBDVLNZRXYZTFP-UHFFFAOYSA-N 460.394 1.308 0 1 JDAF CC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@@H]3C=C4CCCCC4=C[C@@H]32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 254081158 XPDDKNZTDVIEIA-MACLSUTQSA-N 476.482 1.115 0 1 JDAF CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@H]3CC[C@@]3(C)C4=C(C(=O)O[C@@H]3c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@]312 257393662 CDCHBVSDWNDPOE-VMUFJOQSSA-N 498.484 1.040 0 1 JDAF endogenous,in-man Nc1nc(N2CCCN(CCc3cccc4c3CC(=O)N4)CC2)nc2nc(-c3ccco3)nn12 299844651 ODXMEIUEQUSVOL-UHFFFAOYSA-N 459.514 1.611 0 1 JDAF COc1cc2c(cc1OC)[C@@]1(C=CN(CCO)[C@@H](C)C1=O)N(C(=O)c1ccccc1N)CC2 963139672 MFKIKKVZDRFPKS-IVCQMTBJSA-N 451.523 1.959 0 1 JDAF [C-]#[N+]c1c(OC)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)c1C 1772634269 HAKDSZVRLUJQCZ-PXNSSMCTSA-N 475.513 1.147 0 1 JDAF COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(C)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O 1857648559 ARUXRJBGGBUQBP-MLEAPNCNSA-N 472.446 1.372 0 1 JDAF COc1ccc(C[C@H](NC(=O)C2=C[C@H](Oc3ccc(SC)c(C)c3)[C@H](O)[C@@H](O)C2)C(N)=O)cc1 2356391606 USVBSHZIMGYXGX-VVSUKSJXSA-N 486.590 1.738 0 1 JDAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O 2356488680 WKGQYRDCPIERLV-ADVJOCLCSA-N 476.434 1.137 0 1 JDAF CC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC[C@@H]3[C@H](O)O[C@@H]4[C@H](O)CO[C@@H]5O[C@@H]2[C@@H]3[C@@]54O)C1=O 2356664319 QBLVPFLXJOLBJD-POWGCWOKSA-N 466.571 1.574 0 1 JDAF CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H]([C@H](O)c2ccccc2)N(C)C1=O 2356798526 SPXHRJGWIPFICV-FCRQHZQGSA-N 466.538 1.458 0 1 JDAF CCOC(=O)N1CCC(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)CC1 4104217 HRLQIBPBDOJOBR-NRFANRHFSA-N 494.614 1.636 0 3 JDAF CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2[C@H](C(=O)NCc3ccc(C(=N)N)cc3)CC[C@@H]12 13818741 VQQKGVYMJPVDSD-UKDJSQQHSA-N 450.539 1.339 0 1 JDAF N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 13885859 GMTUDRSCGYZOMD-YWZLYKJASA-N 479.512 1.834 0 1 JDAF CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2)CC1 28652736 IEQIUDARZAZEMT-UHFFFAOYSA-N 454.575 1.825 0 1 JDAF CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 29553084 UYZXINSUZYMOKA-WOPDTQHZSA-N 461.403 1.953 0 1 JDAF COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NC2CCCCC2)C3=N1 36381591 NDLNLTRRJYIDAG-ZJEXDUHMSA-N 496.564 1.864 0 1 JDAF 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0 1 JDAF COc1cc(NC(=O)[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)ncn1 169694479 ZWCQNWAWVFWWPF-XPXRIYIISA-N 492.532 1.189 0 1 JDAF COc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)cc1 253995108 GBYKIQMJPPNGRP-IPKSCWOZSA-N 479.624 1.555 0 1 JDAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c4c3)cc2)CC1 586889211 LVPHZHVXDURYLH-LEWJYISDSA-N 467.526 1.084 0 1 JDAF CC(C)Cn1c(N)c([C@@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c(=O)n(C)c1=O 962917852 GSAMYUHQPNITJI-PZJWPPBQSA-N 480.521 1.971 0 1 JDAF CS(=O)(=O)c1cccc(N=c2[nH]c(N[C@H]3CC[C@H](O)CC3)c(Br)nc2C(N)=O)c1 1857539680 LLLUUHSXZZWSFM-UMSPYCQHSA-N 484.376 1.622 0 1 JDAF CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@](C)([C@H](CO)O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C3CC[C@@H]12 2356440284 VHQUXCVQRTXIDB-ONTJDAPUSA-N 484.630 1.104 0 1 JDAF COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)c4cccs4)CN32)cc1 12530443 NAKLBJCOIQCDQT-SCTDSRPQSA-N 456.568 1.524 0 1 JDAF biogenic 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95879728 YNJXMBHPWDGBDQ-ADXHGGABSA-N 484.556 1.704 0 1 JDAF COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(-c5cncnc5)c4=O)[C@H]3N2C)c1 95879919 INLOCRPHKAJIKK-YXPKMTABSA-N 461.522 1.224 0 1 JDAF COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCOCC4)CC[C@@H]32)cc1 95885062 VEYKCLURLPSKEE-FYZZASKESA-N 463.531 1.085 0 1 JDAF CCCCNc1ncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(N[C@H]2CC[C@H](O)CC2)n1 103239228 CQFHCAGCNILQLR-CALCHBBNSA-N 476.603 1.981 0 1 JDAF C[C@H](CC(=N)N)NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C 139373795 DPUPIXXJEARONJ-CYBMUJFWSA-N 495.544 1.219 0 1 JDAF O=C(NC1CCN(C(=O)c2cn[nH]c2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F 140172658 HXVOOQCYTDTIDR-UHFFFAOYSA-N 479.516 1.616 0 1 JDAF Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NC[C@H]1CCCO1 149237124 UJAXDHMVPFKCRJ-OAHLLOKOSA-N 463.502 1.782 0 1 JDAF CC(=O)N1CCN(C(=O)CCC(=O)N2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)CC1 169329990 GEUHGQUBATVBTI-UHFFFAOYSA-N 487.645 1.716 0 1 JDAF COc1cnc(C(=O)Nc2ccc(F)c([C@]34COC[C@H]3S(=O)(=O)C(C)(C)C(N)=N4)c2)c(C)n1 217095155 FOIHZJCWPSRSAG-QVKFZJNVSA-N 477.518 1.343 0 1 JDAF NC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)NC[C@@H]2CC2(Cl)Cl)c2ccccc12 217631240 MLVJQQNLTKARGD-PCUPFXIVSA-N 450.326 1.292 0 1 JDAF C[C@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348283 RCJGKXIFWSRAEM-NGFCOXQJSA-N 458.442 1.276 0 1 JDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)N1 587842073 OPYYMQVDXQIKHW-UBJOIBMFSA-N 498.345 1.391 0 1 JDAF CS(=O)(=O)c1ccc(-c2ccc3ncc(S(=O)(=O)N4CCN(c5ccccn5)CC4)n3n2)cc1 1857759537 ZHARYGLSAINZPL-UHFFFAOYSA-N 498.590 1.706 0 1 JDAF CC=C(CO)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCc1ccc(=N)[nH]c1 2356458194 HHUBEQMTOGWRAI-QFQXNSOFSA-N 496.516 1.975 0 1 JDAF CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356586832 PEEHTCHYBKJTRF-ZXKCTAMOSA-N 486.613 1.230 0 1 JDAF C[C@H](CO)CCC[C@H](C)[C@H]([C@H](O)CO)[C@]1(C)CC[C@H]2[C@@](O)(C1)[C@@H](O)[C@@H](O)[C@H]1C[C@@H](O)CC[C@]12C 2356794445 HWJLOEWUMPVJII-MITVMOEASA-N 486.690 1.831 0 1 JDAF CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC)CC[C@@H]1CNCCO 2356861197 UGMKOFHOASMSBX-WDSWYXQKSA-N 478.634 1.019 0 1 JDAF C[C@H](CCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)CCC(=O)NCCc2ccc(O)cc2)C[C@H]1O 2356867051 VQYVTRPNVGUOGV-WGFVAMNBSA-N 467.515 1.509 0 1 JDAF Nc1nc(N2CCN3C[C@@H](CNCc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585871 SJAYFBZBYNVSRV-MSOLQXFVSA-N 460.546 1.447 0 1 JDAF CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c(=O)[nH]c(=O)[nH]c2c1=O)C(=O)C(F)(F)F 13747017 ZNHHLURDTJYWSY-HNNXBMFYSA-N 464.400 1.317 0 1 JDAF CCCCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O 13763346 HHFWUOWERBUTJN-WMZOPIPTSA-N 461.519 1.730 0 1 JDAF CC(C)CCNC(=O)CNC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C 27213679 TZZAKFIUSWUKPG-JXALWOEJSA-N 484.682 1.734 0 1 JDAF 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1.858 0 1 JDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 195408664 YHKWYEVNKALBPI-UDVXPWBQSA-N 458.521 1.690 0 1 JDAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2C)cc1OC 238781557 DUHDMAHFHFFRKH-GTLMJEFZSA-N 476.434 1.300 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cc(Cl)cc(F)c2[nH]1 587219385 AACLGVBHBDQNON-JKDFXYPNSA-N 496.971 1.848 0 1 JDAF C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857620450 XOODFHJDAOODFY-JOCHJYFZSA-N 493.488 1.636 0 1 JDAF CC1(C)CC(=O)c2c(ccc3c2NC(=O)[C@@]32C[C@@]34CN5CC[C@H](O)[C@@]5(C[C@@H]3C2(C)C)C(=O)N4)O1 2356801594 QRWUMHYQZPNJHW-KDGHCCDKSA-N 465.550 1.744 0 1 JDAF CN(Cc1ccccc1)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(N(C)C)cc3)[C@@H]21 2356831119 JMHLNVACPQHRHN-CTWRKMMKSA-N 454.596 1.585 0 1 JDAF Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCN4CCN(C)CC4)nc(C)c3c2C)cc1 22938984 IQWIRGUISXYFNX-UHFFFAOYSA-N 465.602 1.651 0 3 JDAF Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 61945799 PBQVTRJHSYIUGU-JQVVWYNYSA-N 493.630 1.432 0 3 JDAF CS(=O)(=O)c1ccc(CN2CCN3C=C(C(=O)NCCC(F)(F)F)OC3=NC2=O)cc1 205233591 HVGVTUCMNYORQV-UHFFFAOYSA-N 460.434 1.624 0 3 JDAF Cc1ccc(C(=O)N[C@H]2[C@@H](CO)O[C@@H](n3cnc4c(NC5CCCC5)ncnc43)[C@@H]2O)cc1 4393612 LDARQNUFKQRDEU-PDPLOHQNSA-N 452.515 1.538 0 1 JDAF CC(C)[C@@H](NCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1 36179079 RGZRIGHDUGTQLR-PZJWPPBQSA-N 453.543 1.013 0 1 JDAF COc1cc2nc(N3CC[C@@H](NC(=O)C(N)=O)C3)nc(NCc3cccs3)c2cc1OC 82119249 HTDYWKKXTDBMSU-GFCCVEGCSA-N 456.528 1.501 0 1 JDAF C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 82197134 TVABCRHHPZOASF-NKKJXINNSA-N 481.593 1.875 0 1 JDAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 82214006 ILIDSFVEIIETJQ-YADHBBJMSA-N 485.537 1.216 0 1 JDAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN 82235159 UYRUWORTTWFBDO-PKTZIBPZSA-N 487.645 1.976 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CS[C@]12CC3=CC=C[C@H](O)[C@@H]3N1C(=O)[C@]1(SC)CC3=CC=C[C@H](OC(C)=O)[C@@H]3N1C2=O 2356720640 FPGPKYXTPXMJHN-XMUBIYBFSA-N 460.577 1.605 0 1 JDAF CC(C)CC(=O)N=c1ccn([C@@H]2CC[C@H](O[C@@H]3C[C@H](O)[C@H](N(C)C)[C@@H](C)O3)[C@H](C)O2)c(O)n1 2356789270 DCEQEFBUYWDLKA-SIFNXDFRSA-N 466.579 1.571 0 1 JDAF CC1=C[C@H](CNC(=O)COCC(=O)O)[C@@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356872400 SHCHPKJIJUIRMZ-YPAWHYETSA-N 487.621 1.755 0 1 JDAF CN(CC(=O)N1CC=C(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 6577165 NLFYOTNWBTVGLF-UHFFFAOYSA-N 482.562 1.174 0 3 JDAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)[C@@H](OC)[C@H](O)C(C)(C)O4 13436907 RTUABMSWXKMPKI-YQQRZQSNSA-N 474.462 1.853 0 1 JDAF biogenic,in-vitro COc1cc2c(cc1OC)[C@@H](C(=O)NCCCN1CCN(C)CC1)[C@H](c1cccnc1)N(C)C2=O 20113812 HHZPIZSZTZFELY-RPWUZVMVSA-N 481.597 1.763 0 1 JDAF COc1cccc(C(=O)N[C@H]2[C@H](O)[C@@H](CO)O[C@@H]2n2cnc3c(NCc4ccccc4)ncnc32)c1 27547254 GWYYNIONMVSSCP-NTWACIBNSA-N 490.520 1.496 0 1 JDAF C[C@@H](CC[C@H]1CNc2nc(N)nc(N)c21)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 27629822 QKDOCKAXPOPXJW-TUKIKUTGSA-N 456.503 1.782 0 1 JDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@H](CC(=O)OCCO)c2cc3ccccc3nc2-1 29395816 ZLEFWBOEZVHNKB-KOSHJBKYSA-N 450.447 1.546 0 1 JDAF C#CCN1C[C@@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1 36485877 BGZRRZZFIZMAOA-LADGPHEKSA-N 494.573 1.840 0 1 JDAF NC(=O)C[C@H]1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21 40863514 ITADELAVAWJACR-LLVKDONJSA-N 467.507 1.541 0 1 JDAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN 82167783 HBRAUPOXGGIWTF-FGZHOGPDSA-N 473.618 1.504 0 1 JDAF CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCO)C(=O)c1ccccc1 82197564 XWMXKWKJXMMUFP-GOTSBHOMSA-N 467.566 1.486 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCc2cn(nn2)CCCC1=O 95810388 HYHIJLYQTCYSKX-LVCYWYKZSA-N 458.563 1.967 0 1 JDAF COc1ccccc1CN(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 95857451 AIDUMHXRFRBIIP-YDHSSHFGSA-N 459.591 1.943 0 1 JDAF CN1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1Cc2ccccc2C1 95879575 LHXPFBRYCNSGMS-YQIMAOPZSA-N 456.546 1.787 0 1 JDAF COC(=O)[C@H]1[C@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1ccccc1C 95879704 XEOUSXAKIKINOT-HVJHZFLKSA-N 496.545 1.139 0 1 JDAF O=C(NCCN1CCOCC1)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3CO)nc12 169704158 IFTKTMZJBXEOCK-NRFANRHFSA-N 468.533 1.764 0 1 JDAF COCC(=O)N1CCC(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)nc2)CC1 224952489 NWVJRHFHCBVSKI-UHFFFAOYSA-N 473.555 1.113 0 1 JDAF CC1=C(c2ccc3nc(CNS(=O)(=O)c4ccc5c(c4)OCCO5)[nH]c3c2)NNC(=O)C1 586942191 SUUGITUAWUXXBU-UHFFFAOYSA-N 455.496 1.568 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CCO2)c1C 1772574584 ZJEVJFDLCCWNCF-XLIONFOSSA-N 477.504 1.668 0 1 JDAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccnc(-n5cnnn5)c4)C[C@H]3CO2)c1C 1772606991 UJIOUUUPKSQQKN-FXAWDEMLSA-N 462.489 1.882 0 1 JDAF C=CC(=O)Nc1cccc(Cn2nc(-c3cc(N4CCOCC4)n(C)n3)c3c(N)ncnc32)c1 1857594830 RLMJPDGZJDDMRV-UHFFFAOYSA-N 459.514 1.818 0 1 JDAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2Cl)C(=O)[C@H]2C[C@@H](O)CN23)cc1 2356595775 SVDYSTMUYVGJQP-WIYYLYMNSA-N 455.942 1.907 0 1 JDAF CCNC(=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 2356820070 FHVGWGOQVNPYBE-KDWXAGHCSA-N 452.640 1.582 0 1 JDAF O=c1[nH]cc(CO)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1 839994 SDHKUGRGWQZRIK-UHFFFAOYSA-N 460.428 1.321 0 1 JDAF CSCC(=O)N1C[C@H](NC(=O)NC2CCCCC2)C[C@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O 34379282 ASEJLECWOWZFIY-NJAFHUGGSA-N 495.671 1.225 0 1 JDAF biogenic NCCC[C@H](NC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 40556793 BFQFLTCIZRHJBI-ONTIZHBOSA-N 452.555 1.445 0 1 JDAF CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc5c(c4)C(C)(C)NC5(C)C)ncnc32)[C@H](O)[C@@H]1O 49112944 WSXFELUJSOZSPT-GRXQJBFDSA-N 467.530 1.009 0 1 JDAF C[C@@H](Nc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 53151201 RPRLFYWSPUCFEU-PIGZYNQJSA-N 453.455 1.726 0 1 JDAF O=C(NCC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCO)OCc1ccccc1 82197196 LRUNLTRWXXFTHJ-XZOQPEGZSA-N 483.565 1.640 0 1 JDAF CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C 82236626 XTYFGBYEFUSAGO-QAPCUYQASA-N 450.967 1.986 0 1 JDAF CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CN(C)C)[C@@H](C)CO2 95688775 DYVIHJNOYXUPHK-WWMYMODYSA-N 498.646 1.342 0 1 JDAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95855671 STAOVCLIRAPWPM-WTOJCKNJSA-N 466.560 1.532 0 1 JDAF CN(C)CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCCCC1)[C@@H]2CO 95879554 IVVUFQQZYYHVQW-KAKDDGLXSA-N 478.593 1.580 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccc3)O[C@@H](CO)[C@H]1O2 95899423 ZGPZPRIHCSVXMM-NARIEAHCSA-N 453.539 1.888 0 1 JDAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95904993 FIHAPKYKSVXIGL-JLHGSKIFSA-N 483.477 1.657 0 1 JDAF C[C@@H](O)[C@@H](NC(=O)c1ccc(N2CCN(C(=O)Cc3cccc4ccccc34)CC2)nc1)C(N)=O 96914548 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CC[C@]12NC(=O)N[C@@H]1[C@H](Nc1cccc(C(C)=O)c1)[C@@](O)(COC(=O)c1c(C)cccc1O)[C@@]2(C)O 2356785706 ANIMZBBAIPZJJI-FPTDWKCBSA-N 497.548 1.867 0 1 JDAF O=C1CC2(CC[C@H](O)C2)CC(=O)N1CC[C@@H](O)CN1CCN(c2nsc3ccccc23)CC1 13650179 FEPIVRHFKXOYNY-ZWKOTPCHSA-N 472.611 1.850 0 1 JDAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(N)=O 13824400 JPGLOJKGALKWIG-LDVJMBRRSA-N 499.608 1.695 0 1 JDAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N2CCC[C@@H]2C(=O)O)C(=O)[C@]31C 15958661 HGGBXCSWHOARGC-JALWBJTASA-N 454.483 1.676 0 1 JDAF biogenic CCOC(=O)CN1CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 22448520 IQHUNRUDSIXLEE-QFIPXVFZSA-N 493.564 1.948 0 1 JDAF CCN(C(=O)c1cccnc1C(=O)O)[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 26579236 UVMKDTFIABSDLS-BXKDBHETSA-N 473.554 1.258 0 1 JDAF N#Cc1ccc(OCCCN2C[C@H]3CN(CCNS(=O)(=O)c4ccc(C#N)cc4)C[C@@H](C2)O3)cc1 35850895 RKQWDCHCELQJCM-PSWAGMNNSA-N 495.605 1.562 0 1 JDAF C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CN)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@@H](O)[C@H]1O 36107890 VPAJCNIPFWHYII-GKWQGVFASA-N 467.647 1.932 0 1 JDAF Nc1nc(N[C@@H](Cc2ccccc2)c2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49089986 QIIRQHSENRAHLX-LBPXZUMPSA-N 462.510 1.416 0 1 JDAF CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1 68197529 ZFYCJIJRMPSSBM-GOSISDBHSA-N 469.535 1.899 0 1 JDAF OCc1cc([C@@H](O)CNCCc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)ccc1O 73221980 OVXWFIABWDSTPU-NSOVKSMOSA-N 496.604 1.814 0 1 JDAF COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N2CCOCC2)cc(OC)c1OC 82143599 VUEVYHJNHAVZIQ-UHFFFAOYSA-N 459.503 1.190 0 1 JDAF CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O 82236998 XHEJFOFZSOIENW-KSSFIOAISA-N 469.007 1.693 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc2c(c1)OCCO2 95818628 KKGFASYBCNAVFA-KHCICDEESA-N 487.601 1.706 0 1 JDAF COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccncn4)CC[C@@H]32)cc1 95886121 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COc1cc2nc(N3CCN(C(=O)c4ccc5[nH]nnc5c4)CC3)nc(NC[C@H](C)O)c2cc1OC 82118447 KDXZQEJUFCGORQ-AWEZNQCLSA-N 492.540 1.673 0 1 JDAF COCC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95728623 OMUONMSMYMIZMO-WOSRLPQWSA-N 479.393 1.323 0 1 JDAF COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCC(N)=O)CC3)c2=O)cc1F 101675227 OKZQPXUPXMKTBL-OKILXGFUSA-N 456.478 1.877 0 1 JDAF O=C1N[C@@H](C[C@@]2(O)c3ccccc3N3C(=O)[C@@H]4CCCCN4[C@@H]32)C(=O)N[C@H]1Cc1ccccc1 238740963 KIHWARSSTBXZDE-MYKUUNQBSA-N 460.534 1.031 0 1 JDAF C[C@H](O)[C@H]1C(=O)[C@@H]2C(C(=O)O)=C(S[C@@H]3CN[C@H]([C@H](O)CCS[C@H]4CCNC4)C3)[C@H](C)[C@@H]21 299811638 LZXNPFZDUIIJCC-SYUSTDQZSA-N 470.657 1.097 0 1 JDAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(C)=O)[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@H]1O 473151212 ODTBYXFKNHAVFE-XXBQZOQWSA-N 468.499 1.288 0 1 JDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 587607400 HCHNEUKQXCKWMC-NVDLQLNVSA-N 496.468 1.274 0 1 JDAF CC(C)OC(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1 1772624352 DFQXJQCHRKCUNI-RDJZCZTQSA-N 468.562 1.723 0 1 JDAF COC(=O)c1ccccc1OS(=O)(=O)NC(=O)Nc1nc(Br)cc(OC)n1 1857617713 PYEWUHIOHBOSJJ-UHFFFAOYSA-N 461.250 1.480 0 1 JDAF CC1(C)C(=O)CC[C@@]2(C)[C@@H]3CC[C@@](C)([C@H](O)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC3=CC[C@H]12 2356455528 XTNGWYOZSRJULE-LIMBXLNKSA-N 482.614 1.312 0 1 JDAF CC1=C[C@@H](C2=C(C)CC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@H](C=C(C)C(=O)O)OC1 2356531607 FZWWJIXYNHHIJI-ORCGYVGESA-N 482.570 1.300 0 1 JDAF O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](O)[C@@H]1O)N1CCN(c2ccccn2)CC1 2356726602 PWJWVOHZHNVSLR-CSGUBPAMSA-N 460.962 1.053 0 1 JDAF COc1ccc(OC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95694094 IKCPXJXAZOQLMC-NPPFBWRTSA-N 489.573 1.942 0 3 JDAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)Cc3ccccc3OC)C2)c1 792320 DNNPOOWTMAWTLC-YHYVQYDKSA-N 456.539 1.930 0 1 JDAF O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)CP(=O)(O)O 27620831 KSMRYGYJCPJIEJ-KRWDZBQOSA-N 455.425 1.406 0 1 JDAF CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1 35850795 UVJBPMCZKOGSIP-UHFFFAOYSA-N 489.623 1.978 0 1 JDAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)OCCN(CCN)CCO)C2)cs1 82069409 DDWUDKIEVNMISS-GOSISDBHSA-N 490.626 1.857 0 1 JDAF CS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C5=NCCCN5)CC4)ncnc32)c(F)c1 95576970 MXBGPRDNTMKUEO-UHFFFAOYSA-N 474.562 1.906 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCCC3)[C@@H]2N1C(=O)c1cnccn1 95666022 HKXAONKJUMYOEK-BIDSJLKDSA-N 463.538 1.534 0 1 JDAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN(C)C)O3)cc1 95713083 FLSCKOCSPLPUHM-IXFSTUDKSA-N 484.597 1.997 0 1 JDAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95772724 WHSSCNZRIKSNFR-YGKZAACZSA-N 491.610 1.864 0 1 JDAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1Cc1ccccc1F 95879747 DVPAXUFCHWGESC-PJIZGREPSA-N 463.513 1.696 0 1 JDAF COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 95887637 GXFSXISHSMAVNQ-OKYOBFRVSA-N 475.369 1.896 0 1 JDAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 95888337 AOIYCNQWCIYGJY-CUWPLCDZSA-N 460.575 1.874 0 1 JDAF CS(=O)(=O)C1(c2nc(-c3ccnc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1 221369668 OZSJOLPUSFRIKC-CQSZACIVSA-N 471.539 1.668 0 1 JDAF CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@@H](O)[C@]34O[C@]3(C)C(=O)O[C@H]4C=C(C)CC[C@@H](OC(C)=O)[C@@]12C 253798646 YBKNMFFWLAEZPK-RJDWWMAKSA-N 464.511 1.588 0 1 JDAF COc1nccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 587045021 CARLHOQGXUSVJB-MBGYTDRXSA-N 475.619 1.979 0 1 JDAF CC1=C(N2CCC3(CCN(C[C@@H](O)c4cc5c(cc4Cl)Cn4nnnc4-5)CC3)C2=O)COC1=O 653821659 JVXLYUPAJRSYBO-LJQANCHMSA-N 484.944 1.534 0 1 JDAF O=C(OCc1ccccc1)N1C[C@@H]2C[C@H](C1)C21c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963217473 GHOGBKCKKKAAPJ-ZVMURIEXSA-N 461.522 1.651 0 1 JDAF CC(=O)N1C(=O)[C@]2(c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c2ccccc21 963667921 PEPNPNMXBMBKTH-SNUWEPMUSA-N 499.523 1.937 0 1 JDAF COC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@H](NC(=O)Nc2ccc(OC)cc2)CN1C(=O)CSC 2356320900 WMTBRSFHPZETSC-RYQLBKOJSA-N 478.571 1.313 0 1 JDAF CC(=O)N1[C@@H]2N(C(=O)C13CC3)c1ccccc1[C@@]21C[C@@H](n2cnc3ccccc3c2=O)C(=O)O1 2356430937 XCCSYLWRYYKLSU-WPWBMXPQSA-N 456.458 1.847 0 1 JDAF COc1cc(C=CC(=O)OC[C@@H]2CCCN3CCCC[C@H]23)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O 2356536712 QVWPBWPQLTYKFZ-JAVCKMLZSA-N 491.581 1.722 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)CCC(F)(F)F 61946135 SUQCROIYCBRRRP-INMHGKMJSA-N 463.501 1.604 0 3 JDAF O=C(CCc1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1OC(=O)CCc1ccc(O)cc1 14684809 LIBVSPYTEUPBJC-NNUZDRNGSA-N 488.489 1.457 0 1 JDAF biogenic CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1I 26376795 HCKMONAVUWHQOT-JTQLQIEISA-N 467.329 1.161 0 1 JDAF in-vivo 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480.590 1.406 0 1 JDAF C[C@@H]1C(=O)[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@H]2[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]1C3 2356647657 DOTHAVMHLCPEIT-DVXYYHDDSA-N 496.597 1.094 0 1 JDAF CC1=C[C@@H]2[C@H](C=CC[C@H](O)[C@H](O)[C@H](O)C[C@H](O)C=CC=C1)C=C[C@@H]1C(=O)N3[C@H](C)C[C@H](O)[C@H]3[C@@H]12 2356818264 DSEKKOLZJYKRED-YAZSRYBESA-N 471.594 1.237 0 1 JDAF O=C1NC[C@H](CCCCN2CCN(Cc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O 199203169 JFCGTWGBYPWUQX-QFIPXVFZSA-N 468.598 1.935 0 3 JDAF COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccc(C(C)=O)cc5O4)CC3)nc(N)c2cc1OC 27651569 MQOYDXBZVVBTKL-QFIPXVFZSA-N 493.520 1.920 0 1 JDAF NCCCNCCCCNCCCNCCCNCCCNC(=O)Cc1c[nH]c2ccccc12 31495428 GLXFSJQOTUZJGT-UHFFFAOYSA-N 473.710 1.484 0 1 JDAF CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@](O)(CO)[C@@H]12 40950351 RJHVTZAZDRWBJX-JSZXBXORSA-N 462.495 1.499 0 1 JDAF biogenic,in-vitro COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)N[C@@H](C)C(N)=O 73195940 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C[C@@H](NC(=O)[C@]1(O)CC[S@](=O)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F 40940147 SNJFIGZMGCIHDP-WWMMXPDLSA-N 496.927 1.931 0 1 JDAF C[C@@]1([C@H](O)CO)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2CC1 70455229 BINZUKMAXBYQAN-DXUOMGJQSA-N 484.630 1.105 0 1 JDAF biogenic,in-vitro COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1 72134168 VPLXPHUVXPJMGE-NNSISHGFSA-N 498.536 1.510 0 1 JDAF Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 95818396 RMZGJSLXUIRDMP-YZVOILCLSA-N 477.566 1.571 0 1 JDAF CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)CC1 95888019 BVRNBQSHRICFRZ-VCOUNFBDSA-N 470.570 1.580 0 1 JDAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@H]2CO)c1 95907150 XDNXZLYDNMJGSB-AQKFKSFVSA-N 473.555 1.626 0 1 JDAF CN1C=CC(C(=O)OC[C@@H]2CC[C@@H](n3ccc(NC(=O)C4=CN(C)C=CC4)nc3=O)O2)C=C1 100049291 AQKOZUJHHVGFJC-ICSRJNTNSA-N 453.499 1.725 0 1 JDAF 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26951771 XNDDFGCHFYFKSW-PSWAGMNNSA-N 470.614 1.784 0 1 JDAF COC(=O)[C@H](c1ccccc1)n1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N 28825077 LPWJMAWMFHNOQH-MOPGFXCFSA-N 452.515 1.547 0 1 JDAF C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)F)cc3)CC2)NC(=O)NC1=O 35862662 YSUBCUHCVFDMIT-QGZVFWFLSA-N 465.450 1.399 0 1 JDAF CC(=O)N[C@H]1CCN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1 82231778 BMGUFGQORJPUIE-SFHVURJKSA-N 464.526 1.892 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCc2cn(nn2)CCCC1=O 95853931 CMMUKIKJYLMGMW-HLLBOEOZSA-N 463.501 1.604 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1 95906093 JLKQQBDNBMSOOB-XWGVYQGASA-N 487.622 1.921 0 1 JDAF Cc1cc(C(=O)N(C)C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1 116826061 RGRCEAGEGVOWGI-IYBDPMFKSA-N 464.505 1.415 0 1 JDAF CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N(C)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o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endogenous,in-man CNCC(=O)O[C@H](C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 473112749 GEKKZINVIJJSHH-ZDUSSCGKSA-N 490.488 1.541 0 1 JDAF CN(C)C(=O)c1cnc(Oc2cc(C(=O)N=c3ccn(C)[nH]3)cc3c2C[C@](C)(CO)O3)cn1 473130049 IYTLOIOQUUJLCQ-JOCHJYFZSA-N 452.471 1.064 0 1 JDAF Cc1c(C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857610671 YTUNHSLBFBOKKJ-UHFFFAOYSA-N 467.530 1.990 0 1 JDAF O=C(O)c1cn(C2CC2)c2c(cc(F)c3nn(CN(N4CCCC4)N4CCCC4)c(=O)n32)c1=O 1911581874 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CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 299874599 BQBNNBSUBAJFJD-WPSZKSFJSA-N 482.658 1.934 0 1 JDAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(N)ncnc4[nH]3)cccc12 586935855 JPZDSXQFIUEEIF-HNNXBMFYSA-N 496.601 1.437 0 1 JDAF COc1cc2c3c(c1)O[C@H](c1c(N4CCN(CCO)CC4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O 587440174 ZRTAOVPGIXIVRZ-UUOWRZLLSA-N 476.533 1.615 0 1 JDAF CCOP(=O)(OCC)[C@H]1C[C@@H](Cn2ccc(=O)n(C(=O)c3ccccc3)c2=O)ON1C 1772623786 XPOYBJWOIOBJMB-WMZOPIPTSA-N 451.416 1.926 0 1 JDAF COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@H]3[C@@H](CCN3C3CCN(C)CC3)N2C)cc1 2356871858 YLTAFPOFYHFFRU-KIFXHHALSA-N 457.619 1.059 0 1 JDAF COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)o1)N1C(=O)CN(Cc3ccccc3)C(=O)[C@@]21C 15941171 YFLRSWLXUUCLNW-QTDDQOEGSA-N 479.489 1.047 0 3 JDAF O=C1NCCC[C@@H]1NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)C1CCCCC1 5437493 MJJFFWQUBJOVJB-VQTJNVASSA-N 455.559 1.706 0 1 JDAF biogenic 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1.271 0 1 JDAF CC1=C(CCO[P@](=O)(O)OP(=O)(O)O)S[C@@H]([C@H](O)C(C)C)N1Cc1cnc(C)[nH]c1=N 2356825074 HBPOSNQXCJAIPH-ZBFHGGJFSA-N 498.435 1.937 0 1 JDAF O=C1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)NC[C@H]3CCCO3)ccc2N1 6577840 FXYPFPLLQKDSMF-WIYYLYMNSA-N 457.552 1.756 0 3 JDAF aggregator COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@H]3C=C[C@@H]2C3)CC1 4213435 MQQJZPWSYVPWPF-OTWHNJEPSA-N 491.614 1.678 0 1 JDAF in-man CC[C@@H](C)[C@@H](NC(=O)CCc1ccc(O)cc1)C(=O)N1CCN(CCOC(=O)[C@@H]2CCCN2)CC1 27859699 ODDZDPVYCGVHFS-WNOPAQSVSA-N 488.629 1.295 0 1 JDAF Cn1cc(CNC(=O)c2cccn2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1C(=N)N 33821163 NWTFRWIXCVUIDS-QGZVFWFLSA-N 456.547 1.694 0 1 JDAF in-vitro CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N(NS(=O)(=O)c2ccccc2)CC1 45245168 FGWKQXKLQLQZBN-UHFFFAOYSA-N 455.540 1.419 0 1 JDAF Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](C)C(=O)N2 82166080 FRIGCKWRIFWVFO-IPJJNNNSSA-N 454.571 1.951 0 1 JDAF 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CC[C@H](C=C(C)[C@@H]1C[C@H](OC)C[C@H](O)C(C)(C)C2=C[C@H](O)C[C@@H](C[C@@H](O)[C@H](O)C(=O)O1)O2)CO 2356720378 YQPRDBRYMADDKA-ISAVBLDKSA-N 486.602 1.205 0 1 JDAF CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H](Cc3cccn3C)NC(C)=O)CC2)cc1 6552264 FOPDZGNJZSCTIS-QFIPXVFZSA-N 489.598 1.000 0 3 JDAF O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cnnn1 13579424 BTYUOAOPWXAIHG-UHFFFAOYSA-N 467.440 1.134 0 1 JDAF COc1ccc2cc(NC(=O)C3=NO[C@@H]4[C@H](O)C=C[C@@H](Cl)[C@@]4(O)C3)c(=O)oc2c1OC 14770025 ROOWAKADKHUVSQ-ZOLBPLDDSA-N 450.831 1.163 0 1 JDAF biogenic CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2ncccc2O)COC(=O)[C@@H]1Cc1ccccc1 14853350 LATFDMCUVSRKNK-DKXUYOFUSA-N 484.505 1.801 0 1 JDAF in-vitro CSCC(=O)N1C[C@H](NC(=O)Nc2cccc(SC)c2)C[C@@H]1C(=O)N[C@H](C(N)=O)C(C)C 25167161 SMPXJPVPUKROGA-KYJSFNMBSA-N 481.644 1.489 0 1 JDAF biogenic O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NCCN1CCCCC1 40393633 ZKWXGZQPYQLBIS-KRWDZBQOSA-N 474.608 1.851 0 1 JDAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)c(OC)c(O)c3c2=O)cc1 59729046 QIVQYZQSCDDJSH-RJIIPTQVSA-N 460.435 1.389 0 1 JDAF biogenic COCCCN[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 82182009 AXVJPTJFSWSXBF-FCHUYYIVSA-N 486.613 1.916 0 1 JDAF COCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 82196410 JQLSIMMFNBHLFK-UHFFFAOYSA-N 475.505 1.832 0 1 JDAF O=C(C1CN(S(=O)(=O)c2cccc3nsnc23)C1)N1C[C@@H]2CN(c3ccncc3)C[C@@H]2C1 84846287 ZEBZZGPYRMMPRF-GASCZTMLSA-N 470.580 1.302 0 1 JDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C(C)=O)CC1 95864839 QZUYFVAOOAHHBD-JOCHJYFZSA-N 484.597 1.275 0 1 JDAF O=c1c2cc(Br)ccc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=S)n1-c1ccccc1 254079955 VEEXGKNZCQXJBX-DIKXUDHVSA-N 495.351 1.257 0 1 JDAF C=C1C[C@H](O)[C@@H]2[C@H](CN3CCN(C(=O)c4ccccc4)CC3)C(=O)O[C@@H]2[C@H]2[C@@H]1CC(=O)[C@@H]2C 299873618 ABYOVRVTGXDYTC-BIACNLBGSA-N 452.551 1.764 0 1 JDAF 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CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O 4034875 ZNACLVGJZPGLHZ-GBESFXJTSA-N 460.575 1.740 0 1 JDAF Nc1nc2[nH]cc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1 13671591 JMZHOXVUVYALKN-HNNXBMFYSA-N 455.471 1.447 0 1 JDAF CCO[C@H]1OC(=O)C[C@@H]1NC(=O)[C@H](C)N1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O 28713489 CNFSBLLUHITHBP-GFMVQQFFSA-N 479.533 1.910 0 1 JDAF COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2 34846054 SQZVBNXYWIJRNF-UHFFFAOYSA-N 454.527 1.841 0 1 JDAF CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cccc(O)c4)nc(N4CCOCC4)c3n2)CC1 73314237 HNRYBEBMFRJUCR-UHFFFAOYSA-N 472.571 1.016 0 1 JDAF CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2cc(OC)ccc2OC)C1 82199283 SQBMTMOFIXKZJM-HFSMHLIXSA-N 461.559 1.841 0 1 JDAF COc1ccc(NC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cnc2N)cc1 95577512 IEDISJAOJHDVMW-UHFFFAOYSA-N 482.566 1.923 0 1 JDAF O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccncc1 95675674 DSHMBJFFZMCEDJ-HOJAQTOUSA-N 451.520 1.157 0 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C[C@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F 13775855 BWZWWQQDZNDGJA-SGMGOOAPSA-N 496.527 1.525 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCc3ccco3)CN21)NCc1ccc(F)cc1 15707696 ZXDRWGNAYNMVCW-NSHGMRRFSA-N 473.574 1.421 0 1 JDAF biogenic Cn1c(=O)c2c(ncn2CCCN2CCN(CCCCOc3ccccc3)CC2)n(C)c1=O 27714104 NGZZFODZUXEOPL-UHFFFAOYSA-N 454.575 1.301 0 1 JDAF Nc1ccn([C@@H]2O[C@H](CO[P@]3(=O)OCC[C@H](c4ccc(F)c(Cl)c4)O3)[C@@H](O)[C@@H]2O)c(=O)n1 40810789 DBOQGYBQBFMTSU-UQIGILQQSA-N 491.796 1.540 0 1 JDAF O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1CCN1CCOCC1)[C@@H](c1ccccc1)CN2 82208645 IQYLJURYNTZWDL-OAQYLSRUSA-N 463.538 1.675 0 1 JDAF COc1ccc([C@@H]2N(C(C)=O)N=C3N2N=C(Cc2ccccc2)C(=O)N3N(C(C)=O)C(C)=O)cc1 84597009 PSWTUSJUNBPADV-JOCHJYFZSA-N 476.493 1.880 0 1 JDAF CNC[C@@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95856126 BBANJQAPFPHFFB-ZQIUZPCESA-N 453.586 1.988 0 1 JDAF CCCNC(=O)N1CC2(CN(C(=O)CN(C)C)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95867678 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[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@@H]3CCO2)c1C 1772574582 ZJEVJFDLCCWNCF-FXAWDEMLSA-N 477.504 1.668 0 1 JDAF C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCC=CCOCCN[C@@H](C2CC2)C(=O)N1C 1857627958 GMQDXTJOQWFXEY-YHYVQYDKSA-N 474.577 1.161 0 1 JDAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc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c1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9509912 CFHPDEAXQBVUNQ-UHFFFAOYSA-N 475.523 1.391 0 3 JDAF COc1ccccc1-c1coc2cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)c(OC)c(O)c2c1=O 14759029 WNIHYNZJOPCHOA-ODWVOLDKSA-N 460.435 1.389 0 1 JDAF endogenous,in-man N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1 26821994 VZAGWUFIJOYRPO-VQTJNVASSA-N 467.961 1.883 0 1 JDAF CC(C)c1cccc2c1C(=O)N(COc1cccc(S(=O)(=O)N3CCN(C)CC3)c1)S2(=O)=O 26944050 UBXJBCACOWBVRK-UHFFFAOYSA-N 493.607 1.927 0 1 JDAF Cc1ccc(C(=O)N[C@H]2[C@@H](CO)O[C@@H](n3cnc4c(NC5CCCC5)ncnc43)[C@H]2O)cc1 27200834 LDARQNUFKQRDEU-GNVZTASGSA-N 452.515 1.538 0 1 JDAF COc1ccc(C[C@H](NC(=O)C2=C[C@H](Oc3ccc(SC)c(C)c3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1 36367970 USVBSHZIMGYXGX-KGSLCBSSSA-N 486.590 1.738 0 1 JDAF biogenic CC[C@@H](C)S(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O 40505455 XISSWVIQBURLPU-SNVBAGLBSA-N 452.532 1.358 0 1 JDAF O=C(CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)N[C@@H](CO)C(=O)OCc1ccccc1 45348664 TYKCKYNQSXXPPH-FPOVZHCZSA-N 494.552 1.715 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)C2CCCC2)[C@@H](C(=O)NCc2ccncn2)[C@@H]1CO 95793570 CTNUGYJLCYLVMJ-YDIOIROFSA-N 477.565 1.668 0 1 JDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCCCN1CCOCC1 95885343 QKJAKXIWRDIEFN-UARRHKHWSA-N 461.603 1.025 0 1 JDAF CC(C)CCn1c(=O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(O)c2cccn21 100035122 FTVCONULIKITPZ-UHFFFAOYSA-N 493.567 1.594 0 1 JDAF in-vivo CN(C)C(=O)N1CCC(Oc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)CC1 206902776 IYYBADRIAWFQRA-UHFFFAOYSA-N 452.519 1.776 0 1 JDAF CN1CCCN([C@H]2CCCCn3c2nc(C(=O)NCc2ccc(F)cc2)c(O)c3=O)S1(=O)=O 261137786 MLZLLJYDSOKIQG-INIZCTEOSA-N 479.534 1.125 0 1 JDAF C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](OCCOC(=O)c3cnc4ccccc4n3)C[C@H]2C)C[C@H](N)[C@H]1O 299804903 OZYQBWZSASTTJH-QHBYEJKPSA-N 475.542 1.171 0 1 JDAF [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ncc54)C[C@H]3CO2)ccc1F 473179575 UYACTOHYTKXHNZ-QYWGDWMGSA-N 475.488 1.456 0 1 JDAF COc1cc(-c2nnc(CS[C@@H]3NC(=O)[C@@H]4[C@H](N3)S[C@@H](C(=O)O)[C@@H]4C)o2)cc(OC)c1OC 618013584 ZNZCVRYIPSYTLM-YFDDARSLSA-N 496.567 1.777 0 1 JDAF O=C(NCc1cc(Cl)ccc1CO)[C@@H]1CCCN1C(=O)CNS(=O)(=O)Cc1ccccc1 1857606739 ZWZCPMJCUATTCO-FQEVSTJZSA-N 479.986 1.559 0 1 JDAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@]3(C)[C@H](OC(C)=O)[C@@](C)(O[C@]3(O)[C@@H](C)O)[C@H]2O)c1C 2356594297 OSLLNECGPXNXCT-YXEALLKXSA-N 492.521 1.391 0 1 JDAF CCOC(=O)/C=c1/s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NC[C@@H]1CCCO1 13144317 LOZNKRXXJGRBGK-BAENYBLYSA-N 496.585 1.539 0 3 JDAF 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 6576932 UHMDDADXRUDLBO-YPMVTNRNSA-N 452.507 1.313 0 1 JDAF COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)c2ccco2)C3=N1 13816933 YRSATVSPNJCUOZ-KTFOVYJUSA-N 465.462 1.255 0 1 JDAF CC(C)CCNC(=O)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C 27213675 TZZAKFIUSWUKPG-SKPFHBQLSA-N 484.682 1.734 0 1 JDAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)N[C@H]1CCCCNC1=O 82070988 MOIBMROZRITQRK-HKUYNNGSSA-N 487.582 1.360 0 1 JDAF COCCCNC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1cc(OC)c(OC)c(OC)c1 82143361 MEVRCIWAIFFASD-OAHLLOKOSA-N 487.557 1.637 0 1 JDAF C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1 84703535 ICCGKYYIHLIFCA-CQSZACIVSA-N 455.508 1.509 0 1 JDAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)O3)cc1 95711975 DDBBUVSULYVYCU-VWKPWSFCSA-N 477.583 1.869 0 1 JDAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 95728464 LFVLSDZMHUNWKY-BSRJHKFKSA-N 484.597 1.997 0 1 JDAF CS(=O)(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1 95880931 PJVQEHMAGUYDOK-MJUUVYJYSA-N 475.542 1.104 0 1 JDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCc1ccncn1 95885460 UTKYSHZDQLUPQF-IVAOSVALSA-N 489.960 1.978 0 1 JDAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@@H]12 169370828 NKEKMFGQCZYHDW-UAMVHEEZSA-N 481.597 1.898 0 1 JDAF C[C@]12CC[C@@H]3[C@H](CC=C4C[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 261496055 GLONBVCUAVPJFV-RCSBYMLYSA-N 464.555 1.796 0 1 JDAF endogenous,in-man COC(=O)/C=C/C(=O)N[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 306146911 PQKHESYTSKMWFP-AWAIKGCHSA-N 454.523 1.170 0 1 JDAF in-vitro COc1cc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc2c(OC)c1OC 653829406 VVDOXKUULQAKFJ-UHFFFAOYSA-N 451.526 1.601 0 1 JDAF Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)[C@@H](C)C[C@H](C)C[C@H]1[C@H](O)CC1CC(=O)NC(=O)C1 963507849 JWWAIJZVPYGCAE-JGLWYCHPSA-N 458.555 1.981 0 1 JDAF NS(=O)(=O)N1CCN(c2c(S(=O)(=O)c3cc(F)cc(F)c3)cnc3cc(F)ccc23)CC1 1772627942 UDSDYRKUERUIRJ-UHFFFAOYSA-N 486.497 1.810 0 1 JDAF CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@@H]2C[C@H](O)[C@@](O)(COC(=O)C=Cc3ccc(O)cc3)[C@@H]12 2356398335 QDYVLLOYMJYQAA-YWZIVJTLSA-N 462.495 1.499 0 1 JDAF COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1OC 2356739720 XKTQSUDOYIEDRI-JIKMHXTPSA-N 476.434 1.095 0 1 JDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Cc1ccccc1 61946141 MESWQEBVROHANN-JQVVWYNYSA-N 457.575 1.504 0 3 JDAF Cc1c(NCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12 1565329 MKOYTAPWWOTATD-INIZCTEOSA-N 452.471 1.763 0 1 JDAF COc1ccccc1OC[C@@H](O)CNCCC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1 27103191 WORIMAVEOZDMHV-APWZRJJASA-N 454.527 1.913 0 1 JDAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1ccccn1 95677493 VBSGUKREVIUPDG-KVSKMBFKSA-N 453.948 1.742 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)CC1CC1 95855241 LKTOUOMEFKMKTF-QYWGDWMGSA-N 453.605 1.549 0 1 JDAF COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H]1C 95864945 CTEQLXWVFDYWAW-HOIFWPIMSA-N 499.568 1.708 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]2CO)cc1 95906265 WJHNNBAEMOCDGR-SESVDKBCSA-N 453.605 1.174 0 1 JDAF Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1 95906398 URFTXNRCLBVIMM-NQSCKRDGSA-N 457.556 1.926 0 1 JDAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2CO)c1 95908075 QZPITBHLAOJJSG-AKIFATBCSA-N 474.579 1.556 0 1 JDAF C[C@H]1CN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C[C@H]1S(C)(=O)=O 261079844 BOAYVSBCRKNFQI-NBOOPKSLSA-N 469.633 1.648 0 1 JDAF CN(C)C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCSC3)CC2)cc1 261085967 CNIPDCCYTNWVBG-ZVZYQTTQSA-N 469.633 1.477 0 1 JDAF N[C@@H](Cc1nc2c(Br)ccc(Br)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587221235 VPCQIYQELXDHGF-IUCAKERBSA-N 492.124 1.392 0 1 JDAF CC1=C(N2CCC3(CCN(C[C@H](O)c4cc5c(cc4C)Cn4nnnc4-5)CC3)C2=O)COC1=O 653825255 QVJGFAPQJSQTSC-FQEVSTJZSA-N 464.526 1.189 0 1 JDAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1NS(=O)(=O)c2ccccc21 1772651921 CAQJMEOKHBPSTH-HKUYNNGSSA-N 462.959 1.439 0 1 JDAF CSc1cccc(NC(=O)N[C@@H]2CCN(C(=O)c3cccn3C)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)c1 2356313784 ZWEJZGFNUMMBBG-HBFSDRIKSA-N 498.609 1.628 0 1 JDAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@]3(C)[C@H](OC(C)=O)[C@@](C)(O[C@]3(O)[C@H](C)O)[C@@H]2O)c1C 2356594294 OSLLNECGPXNXCT-HBMSQASMSA-N 492.521 1.391 0 1 JDAF Cc1nc2ccc(S(=O)(=O)Nc3nccs3)cc2c(=O)n1NS(=O)(=O)c1nccs1 1651093 OLKZUOHNDOLUFW-UHFFFAOYSA-N 484.566 1.351 0 1 JDAF COc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1 13484787 LMRIAWFGTGLXRL-CSTZPELOSA-N 460.435 1.389 0 1 JDAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCc2nc(N)sc2C1 13539144 IAPAIPAJXGOBFG-INIZCTEOSA-N 487.607 1.811 0 1 JDAF CCOC(=O)/C=C(/C)COc1ccc(C[C@H]2CCCC[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 28878180 VZWRRTUUTOTJSI-AMERPUAFSA-N 494.581 1.493 0 1 JDAF O=C1O[C@@H](COC(=O)N2O[C@@H]3C=C[C@H]2C3)CN1c1ccc(N2CCS(=O)CC2)c(F)c1 45339046 YAVCNONNYPUGQD-ARFHVFGLSA-N 451.476 1.801 0 1 JDAF O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCN(c2ccccc2)CC1 95666051 BNYYLXCPFPQXOE-MZYLBHOOSA-N 473.595 1.612 0 1 JDAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO)c1ccc2c(c1)OCO2 95676138 PWRMKQUARCEQEU-KNKQGSTJSA-N 476.551 1.563 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc4c(c3)OCO4)O[C@@H](CO)[C@H]1O2 95900691 WTUFVLVPXRCGPW-ZNYLKJNCSA-N 497.548 1.616 0 1 JDAF CCOc1ccc(Nc2nc(=O)n(CC(CO)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1 200529038 YVGBOPHKOBITOP-UHFFFAOYSA-N 460.918 1.850 0 1 JDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4csc(C(=O)N[C@H]5CCNC5)c4)nc23)N1 205031408 STZPHMNNSSVFEV-BKESJLQXSA-N 478.538 1.304 0 1 JDAF N#Cc1ccc(CN2CCN(c3nc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)CC2)cc1 205045408 KLODVHLVXTVWMK-ODLFYWEKSA-N 484.524 1.073 0 1 JDAF C[C@H](O)[C@@H]1[C@H](O)C[C@@H]2[C@H]3CC=C4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C 257484338 MMAFNNBLJJXUCU-NSUMIFQQSA-N 496.641 1.102 0 1 JDAF endogenous,in-man C[C@@H](Nc1ccccc1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12 299825217 DMWFCJDHFBDZPZ-QGZVFWFLSA-N 451.527 1.769 0 1 JDAF CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 299874597 BQBNNBSUBAJFJD-HJINWTIRSA-N 482.658 1.934 0 1 JDAF COC(=O)c1ccnc2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc12 586935215 GWTRINLWVSUDIJ-AWEZNQCLSA-N 486.959 1.852 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cc(F)cc(F)c2[nH]1 587226961 WALGRPISDIJXLV-PEBVRCNWSA-N 480.516 1.334 0 1 JDAF CC1(C)OC(=O)C([C@@]2(C)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)C(=O)O1 963731318 OTINFQOUHYGINC-LZJCXSABSA-N 496.516 1.468 0 1 JDAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H]3CCC[C@@H]4[C@@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 2356558721 JUQJSBVASWGXEN-JEIJPVRHSA-N 458.603 1.781 0 1 JDAF COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)NCc2ccc3c(c2)OCO3)c1N 8595312 RVDDQGWQONGYOM-UHFFFAOYSA-N 458.862 1.820 0 3 JDAF aggregator 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 13111062 OFABGOUYXWMBSP-BOFXEDATSA-N 462.591 1.384 0 1 JDAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(/C=C\CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O 13759781 WFGDXVZGFMAXNH-COIDWLCRSA-N 452.515 1.200 0 1 JDAF N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1 13765409 ZVDMTWWOKZXJOE-JOCHJYFZSA-N 465.579 1.445 0 1 JDAF Cc1c(CNc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12 26021785 HQUYUYFCWLLOEV-CQSZACIVSA-N 453.459 1.158 0 1 JDAF C[C@@H](CCc1c[nH]c2nc(N)nc(N)c12)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 27637509 XKYWSCPLPKXCDI-XHDPSFHLSA-N 454.487 1.906 0 1 JDAF CCCC(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C 29484803 PYGURUCNDCCFGM-IZIWBXRVSA-N 486.543 1.058 0 1 JDAF CCCOc1cccc2c1CCC[C@H]2Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271899 LXEDHYMSCONYRA-QUOGVRNCSA-N 455.515 1.716 0 1 JDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCO[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 72177647 BTQUQFQLIUNWQM-YRLFNMAZSA-N 494.968 1.630 0 1 JDAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 82220901 ORDDORUEHTXMJA-TZYHBYERSA-N 483.565 1.451 0 1 JDAF Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@@H]1CO[C@@H]2CO[C@H]4N21 95564158 RLOWKBDVAAZKDU-BNELJYNGSA-N 454.523 1.066 0 1 JDAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO 95677328 ZNMNRMGCWQWZTD-QWFCFKBJSA-N 466.531 1.728 0 1 JDAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(C)C[C@H]1C 95687299 UXKGTUVSNNFLJT-JXXFODFXSA-N 479.603 1.657 0 1 JDAF COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H]1C 95868293 CTEQLXWVFDYWAW-HYFFOGBASA-N 499.568 1.708 0 1 JDAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(NCc5ccccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142220610 CMHIBEZXCXXZGJ-UYSIFFEZSA-N 494.483 1.865 0 1 JDAF C[C@@H](N1CCn2nnc(Br)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169339804 AYHAWYHCWHDCMY-PIGZYNQJSA-N 454.279 1.702 0 1 JDAF CC(C)(C)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 253663474 IZGGSVOKYXICQD-NGJFAESLSA-N 454.604 1.765 0 1 JDAF CO[C@@H]1[C@@H](CO)O[C@@H](OC[C@]2(C)CCC[C@]3(C)[C@@H]2CC[C@@]24C[C@@H](CC[C@H]23)[C@@](O)(CO)C4)[C@H](O)[C@H]1O 255273158 VKJDYXCAVKUJHY-XAMPMKHPSA-N 498.657 1.593 0 1 JDAF COc1cc(CCCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 257528532 RAMYDZNQLYKTGB-NKGRKIGWSA-N 488.489 1.586 0 1 JDAF endogenous,in-man C[C@H]1Cc2ccc(F)c(Br)c2[C@](C2=CNc3nc(N)nc(O)c3N2)([C@H](C)O)N1 587793266 NCZYVCKDFVTUSU-QQJLPTOTSA-N 451.300 2.155 0 1 JDAF Cc1c([C@@H](O)[C@H](C)N2CCC3(CCN(c4ccc(=O)n(C)n4)C3=O)CC2)ccc2c1COC2=O 1772655150 JICUUUBHBGKHQQ-AOMKIAJQSA-N 466.538 1.700 0 1 JDAF COC(=O)CCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1 1857620408 RJJMKCCURXTXFK-FXAWDEMLSA-N 479.942 1.761 0 1 JDAF CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(Cc2cccc(Cl)c2)C(=O)[C@@H]2C[C@H](O)CN23)cc1 2356306739 RBTWKRCHXIMKPZ-VXKWHMMOSA-N 482.968 1.857 0 1 JDAF CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@H]2C(=O)C[C@]34C[C@@H]5C[C@@H](O[C@@]5(CO)[C@@H]3OC(C)=O)[C@H]4[C@]12C 2356806150 AFJPVFBOSJDQSM-XRFNGOGLSA-N 450.528 1.392 0 1 JDAF COc1cc2c(cc1OC)[C](N)NC(N1CCN(C(=O)[C@H]3COc4ccccc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c1cc(CO)c(Br)c(Br)c1OS(=O)(=O)O 13450387 ULKXJOLEBMKPRA-UHFFFAOYSA-N 458.058 1.067 0 1 JDAF biogenic CC(=O)OCCN1C(=O)c2c(Cl)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O 13644559 OEEWYILWGGEDMF-UHFFFAOYSA-N 467.887 1.068 0 1 JDAF Nc1nc(C[C@@H]2O[C@H](CSCc3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1 27441389 YGVFKKCYBXVLGK-PABCKOPISA-N 479.606 1.998 0 1 JDAF CCCCOc1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36272002 LMZGLZFXZMHKGL-JTSJECBDSA-N 455.515 1.716 0 1 JDAF CC[C@H](COC)Nc1nc(NCC(C)(C)CNC(=O)C(N)=O)nc2cc(OC)c(OC)cc12 82119551 CMDYBTJPQPIONN-CYBMUJFWSA-N 462.551 1.524 0 1 JDAF COc1cc2nc(N3CC[C@H](NC(=O)c4cnccn4)C3)nc(NC[C@H](C)O)c2cc1OC 82119894 JHZVGPMLRPDRFU-KBPBESRZSA-N 453.503 1.238 0 1 JDAF CCOC(=O)CN1CCN(c2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)CC1 82130055 XYKNSPPXSSWWEH-QGZVFWFLSA-N 486.573 1.413 0 1 JDAF C[C@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1 82219696 AJDCIHUEOXUQFP-YUXAGFNASA-N 475.586 1.976 0 1 JDAF COc1cc(N[C@@H](C)CCCNC(=O)[C@H](CCCN)NC(=O)[C@@H](N)CCCN)c2ncccc2c1 84619862 NLMURFAGFVSNCM-YYWHXJBOSA-N 487.649 1.230 0 1 JDAF O=C(O)[C@H]1O[C@@H](ONCC[C@@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 95618921 LUIHTMWIRNJSNW-HBYOXCMTSA-N 487.427 1.629 0 1 JDAF world COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95727192 DVWROAQAJVOZJI-YRNRMSPPSA-N 478.571 1.017 0 1 JDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccccc1 95810276 HYHIJLYQTCYSKX-UEXGIBASSA-N 458.563 1.967 0 1 JDAF CS(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)CC[C@@H]21 95884945 KKWIGFDXCOXOKH-JLLPCOHGSA-N 488.606 1.929 0 1 JDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NC1Cc2ccccc2C1 95886625 NQTUMADNUVHZQX-KEZOAJOQSA-N 465.550 1.505 0 1 JDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(F)cc1 95887472 AVCDQRNGDYLZTC-UKAVVXHISA-N 458.490 1.072 0 1 JDAF O=C(CCN1CCCCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO 95905748 BRMNLAXAAQSXOX-HMXCVIKNSA-N 488.050 1.909 0 1 JDAF COC(=O)[C@H]1C[C@]23C=CC(=O)N2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3 96085928 VOHFPFMHDXIAOK-JUJUEEDWSA-N 454.479 1.937 0 1 JDAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)Cc3ccccc3OC)C2)c1 104646464 VBXHWLKCZPUINP-HSQYWUDLSA-N 456.539 1.930 0 1 JDAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(Cc2ccccc2)C(=O)[C@H](O)CO)c1 117296409 PPZZXBDAPRZIBP-UEQSERJNSA-N 451.567 1.878 0 1 JDAF COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(OC)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F 138689211 ODAJHGVPTIECFH-TXYMBMPSSA-N 499.432 1.616 0 1 JDAF NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1 144372616 SAIHVCSOGMUZPK-OALUTQOASA-N 469.494 1.081 0 1 JDAF Cc1c([C@@H]2CN3CCN(C(=O)Nc4ccc(-n5cnnn5)cn4)C[C@@H]3CO2)ccc(F)c1C#N 206958141 VIPHUAQPAGKARO-UZLBHIALSA-N 463.477 1.666 0 1 JDAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962979602 TWYIKJWCQFJZJE-ASUYLVSUSA-N 486.880 1.636 0 1 JDAF OC[C@H]1C[C@@H](Nc2nc(N[C@H]3CCCNC3)nc(O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O 1772614475 BOOBHCIYIXSXDL-ZGEJDYBZSA-N 472.571 1.137 0 1 JDAF COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(F)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O 1857655029 CYKDAENVWSEYMV-YDGCZJNESA-N 476.409 1.203 0 1 JDAF COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(C)c(C)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O 1857770650 OYRDOEBKRUKXDJ-BKDULIPMSA-N 486.473 1.681 0 1 JDAF 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@H]43)[C@H]1CCC2=O 2356709548 JGNAYBFRYHOLMC-UPKSGUFSSA-N 452.544 1.486 0 1 JDAF OC1=C2N=C(Br)C3=C2[C@@H]2C4=C1NCC[C@]41C=C(Br)[C@@H](O)[C@@H]([C@@H]1O)N2CC3 2356827915 IQPVKZQBYPMXOB-DBMJBKLQSA-N 483.160 1.578 0 1 JDAF COCCCNC(=O)C[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O 61946992 YXZQGHIPAYTKBE-OVYPOVDJSA-N 496.608 1.806 0 3 JDAF CCCCCCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N[C@@H](C(=O)O)c1ccccc1 29567332 KSYDBQODTVRPAE-ZIFCJYIRSA-N 467.588 1.919 0 1 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O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)Nc3ccccc3)CN12)NCc1ccc(F)cc1 2356816672 DDSHLVTXDNDKAX-PWRODBHTSA-N 453.518 1.985 0 1 JDAF O=S(=O)(N[C@@H]1CO[C@H]2[C@@H](n3nnnc3-c3ccccc3)CO[C@@H]21)c1cccc2cccnc12 2356825002 HAQDFFBEANLZTA-OVQGTLEDSA-N 464.507 1.574 0 1 JDAF Cc1cc(C)cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1 9961215 SSSREPWKSOIFDY-LJQANCHMSA-N 470.551 1.646 0 3 JDAF COc1cccc(CO[C@@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)C2)c1 13760876 LVPLLUVWYCFNKH-MZNTWMOJSA-N 458.463 1.882 0 1 JDAF CN(C)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCNC2=O)cc1 25430691 DTKUARZHZMJBDJ-FGZHOGPDSA-N 477.565 1.114 0 1 JDAF biogenic CC[C@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1 27415315 IYAOYLDRMGPGCP-DBZBTXTLSA-N 474.602 1.672 0 1 JDAF CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 31489997 CLACQPZPBZLUQK-SQZOUIAFSA-N 454.560 1.310 0 1 JDAF O=C(NC1CCCCC1)N1CCN2C(=O)[C@@H]3C[C@H](OCc4ccc(F)cc4)CN3C(=O)[C@H]2C1 36361796 LDJYQQDFAPWOSV-PCCBWWKXSA-N 458.534 1.881 0 1 JDAF biogenic COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1 36380416 UQDJFCZMYRCYRQ-UHFFFAOYSA-N 490.506 1.440 0 1 JDAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1C 64448487 RAHPAHJMGIREBU-XDQPNBFOSA-N 479.426 1.962 0 1 JDAF CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 85594984 FMKPHAZJARPIHH-LQELHHAWSA-O 457.503 1.801 0 1 JDAF biogenic,in-vitro CCCCC[C@H](O)[C@H](C/C=C\CCCCCCCC(=O)O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O 95626188 WDJRXGFYLUIKBX-GRIBZEQKSA-N 490.590 1.967 0 1 JDAF in-man O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Cl)cc1 95885509 CIVJWGDULNJRDX-JYAXBFRTSA-N 474.945 1.586 0 1 JDAF COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCCc3ccccc3)O[C@H]2CO)cc1 95905883 CAELRRTZIWXBPA-FCEUIQTBSA-N 460.552 1.407 0 1 JDAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1 95907155 XDNXZLYDNMJGSB-XUEUYAKLSA-N 473.555 1.626 0 1 JDAF Cn1nccc1S(=O)(=O)N1CC[C@@]2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)[C@H](O)C1 96167532 AIDHFOGKHIKDAH-VQIMIIECSA-N 472.489 1.704 0 1 JDAF CCOP(=O)(CCCCn1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)nn1)OCC 103281649 PSOSSBMCSAOHKF-UHFFFAOYSA-N 453.440 1.120 0 1 JDAF N=C(N)c1ccc(OC(=O)c2csc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2)c(F)c1 145978985 XPVJLTYZEKVRGR-ZDUSSCGKSA-N 451.432 1.367 0 1 JDAF COC(=O)c1cn(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)cn1 149212531 KFYGRPZJQWLVBV-UHFFFAOYSA-N 462.247 1.960 0 1 JDAF CN1CCC(c2ccn(-c3ncccc3C(=O)N[C@H](Cc3ccccc3)C(=O)C(N)=O)n2)CC1 205369564 JYQRHBUMDNLJNV-OAQYLSRUSA-N 460.538 1.472 0 1 JDAF CC(C)OC(=O)c1c(O)cc(OCCCN2CCOCC2)cc1/C=C/CN1C(=O)C=CC1=O 299837058 OFUZLVSBIDUXSY-HWKANZROSA-N 458.511 1.997 0 1 JDAF COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)cc1 618006988 IWUBPESELVLCDN-MRXNPFEDSA-N 459.524 1.857 0 1 JDAF 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O=C1O[C@@H]([C@@H](O)Cn2ccc(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 3626403 OBFNWLYGXWWMCZ-ICSRJNTNSA-N 450.447 1.468 0 1 JDAF Nc1nc(O)c2c(n1)NC[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)S2 8642281 KXVFDIDJQOTBSL-STQMWFEESA-N 461.500 1.331 0 1 JDAF 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 25174195 XVAYDEGDMRNOEK-ONTIZHBOSA-N 482.585 1.324 0 1 JDAF biogenic O=C(Cc1cccs1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1 25412230 GFJGDXMYDAVGJW-UMGGQSCQSA-N 480.510 1.174 0 1 JDAF biogenic CN(C)c1cccc(Oc2nnnn2[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccccc4C(=O)O)CO[C@H]32)c1 25425175 JRUKRKWSDWRCMV-NMLBUPMWSA-N 480.481 1.367 0 1 JDAF biogenic CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)[C@H](C)O)C(C)(C)c1ccccc1 28364530 QOQBALXJNREIME-DFFRRDQVSA-N 461.603 1.932 0 1 JDAF N#Cc1ccc(S(=O)(=O)NCCN2C[C@H]3CN(CCOc4ccc(C#N)cc4F)C[C@@H](C2)O3)cc1 35936676 GHARGDUDBWXSSD-OYRHEFFESA-N 499.568 1.311 0 1 JDAF 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C/C=C/C(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(OC)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O 238760653 UNGLMQNWMJMOML-SFXFPITBSA-N 498.484 1.774 0 1 JDAF CCN1C[C@@]2(COC)CC[C@H](O)[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]2OC(C)=O 257536413 RVSYWRBZSPBTQV-FROVZTLDSA-N 479.614 1.073 0 1 JDAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 299882037 PBGZBQMDRJACKJ-SXSPYAJSSA-N 483.565 1.451 0 1 JDAF CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@H]([C@]3(C)c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)C[C@]12O 963216424 CPGCNWPSXYPMOS-IBBJMIKESA-N 470.614 1.957 0 1 JDAF CC1(C)C[C@H]2C(C(N)=O)=C(NC(=O)c3ccnn3COP(=O)(O)O)S[C@H]2C(C)(C)O1 1772587842 JEFGFQUMVRPSJT-JOYOIKCWSA-N 460.449 1.086 0 1 JDAF O=C(C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1)N1CCN(c2ccccc2)CC1 6577651 NOMQMLLWLQVCIJ-UHFFFAOYSA-N 466.582 1.686 0 3 JDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccccc2)OCc2cnnn2CCCC1=O 61945973 VVYGNONDBDDRFX-LVCYWYKZSA-N 459.547 1.933 0 3 JDAF CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)N3CCOCC3)ccc1O2 2492757 JXTNYGALFLYHSK-HSZRJFAPSA-N 498.624 1.966 0 1 JDAF CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(C(=O)O)c1 14952763 AQIMGTQPGXDDPP-SFHVURJKSA-N 461.496 1.232 0 1 JDAF in-vitro Cc1c(CN(C)c2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(O)c12 26017303 WENVMKCBNUSGID-OAHLLOKOSA-N 468.470 1.305 0 1 JDAF COc1ccc(CCNc2nc(N(C)CCN(C)C(=O)C(N)=O)nc3cc(OC)c(OC)cc23)cc1 82118262 ITSRYHODSOJWGP-UHFFFAOYSA-N 496.568 1.690 0 1 JDAF CCNc1nc(N2CCN(C(=O)COCCOCCOC)CC2)nc2cc(OC)c(OC)cc12 82118297 BRYJNCVSLZZRMU-UHFFFAOYSA-N 477.562 1.407 0 1 JDAF CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2F)CC1 82152303 BAFMORQEINGVNJ-MRXNPFEDSA-N 454.506 1.289 0 1 JDAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C 82235749 UPVWQTNTRZYEOZ-UGKGYDQZSA-N 490.601 1.740 0 1 JDAF Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@H](CNC(=O)CCCCCCC(N)=O)C3)c12 95755429 YTNLHFNCAZLERB-RBUKOAKNSA-N 475.615 1.494 0 1 JDAF 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CCC[C@H](N)C(=O)N[C@@H]1CCN([C@@H]2C(F)=Cc3c4n(cc(C(=O)O)c3=O)-c3ccccc3O[C@@H]42)C1 1911578147 UZPGEILTTRMLMJ-FOBAKGAMSA-N 482.512 1.980 0 1 JDAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C(=O)N1Cc1cccnc1 2356290501 VGUMJLRZHZOMRJ-RTBURBONSA-N 460.456 1.659 0 1 JDAF COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)cc(OC)c3c(=O)c2OC)ccc1O 2356455910 LOQMNNOCPKLZKK-LTOYDXHESA-N 490.461 1.398 0 1 JDAF CCN1C[C@H]2CC[C@H](OC)[C@]34[C@H]2[C@H](OC(C)=O)[C@]2(OCO[C@]25C[C@@H](O)[C@@H]2C[C@@H]3[C@@H]5[C@@H]2OC)[C@@H]14 2356662018 YRYIDEGQKJUGPQ-DNKSDCOHSA-N 463.571 1.191 0 1 JDAF C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccs1)C(=O)Nc1nnc(S)s1 10450462 YBPBIDCTKSJPFD-WCQYABFASA-N 497.649 1.921 0 1 JDAF CSCC(=O)N1CC[C@H](NC(=O)Nc2cccc(SC)c2)[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O 25180040 HRJUBPKYEYXTMA-LZLYRXPVSA-N 479.628 1.339 0 1 JDAF biogenic CN(C)c1ccc(C(=O)N2CCN(C(=O)C3CCCCC3)C[C@H]2C(=O)N[C@@H]2CCCNC2=O)cc1 25430715 LPJXKISSLIKZAL-YADHBBJMSA-N 483.613 1.381 0 1 JDAF biogenic 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KXCBICPXDWRGSX-UHFFFAOYSA-N 485.609 1.282 0 1 JDAF Nc1nc(N[C@H](Cc2ccccc2)c2ccccc2)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49018359 RAQWMGCBIFKBRZ-KKPWGHPQSA-N 462.510 1.416 0 1 JDAF CC1(C)CC(=O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3CC[C@H]12 70455235 DIPRMKAQCVMIER-SFEPIQAYSA-N 482.614 1.312 0 1 JDAF biogenic,in-vitro NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1Nc1nc(Nc2cnn(CCN3CCOCC3)c2)ncc1Cl 84690364 VWNWNXCVJAUZBJ-IDCJVQTKSA-N 458.954 1.490 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)S(C)(=O)=O 95837677 OWMFQGVSVZXVSZ-FTRWYGJKSA-N 490.582 1.445 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)C 95848444 DOIVIOAIWIHZNG-SFYKDHMMSA-N 476.618 1.058 0 1 JDAF CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)[C@H]3O[C@@]312 100779014 BATTZJIKLZSIAU-ZRQQDWBPSA-N 482.485 1.829 0 1 JDAF endogenous,in-man CN(C)CCn1c(=O)/c(=C\c2ccc(C=O)c(C=O)c2)s/c1=C1\C(=O)Nc2cc(F)ccc21 101738381 AVMUWCLUFZQMMP-CUVXPLJMSA-N 465.506 1.215 0 1 JDAF O=C(CN1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1)NCc1nc(=O)c2c([nH]1)CCOC2 208780212 FMWDCSQWMNXQJI-UHFFFAOYSA-N 468.489 1.528 0 1 JDAF CC(=O)O[C@H]1C[C@H](O)/C2=C\[C@H](OC(C)=O)[C@@H]3C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@@]1(C)C2)C3(C)C 238779953 JAOUGVQHSBJSPJ-BNTICVSBSA-N 450.528 1.604 0 1 JDAF CC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 299815218 GLGPOUSKXSNBBO-OZHHUBSQSA-N 496.641 1.534 0 1 JDAF CN1c2nc(C3=C[C@@H]4CN(C(=O)C(C)(C)O)C[C@@H]4C3)ccc2N(C[C@H]2CC2(F)F)S1(=O)=O 1772647155 ZLXJBYSKCONUDP-QLFBSQMISA-N 468.526 1.870 0 1 JDAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](OC(=O)C(C)=C(C)C)[C@@H](O)[C@H]1OC(=O)C(C)=C(C)C 2356653356 CODOKZBNNDDEFR-IEJRGFGGSA-N 454.516 1.497 0 1 JDAF CC(=O)O[C@@H]1[C@@H]2CC[C@@H]3C4=C(C(C)C)C[C@H](O)[C@]4(C)CC[C@]3(C)[C@@H]3O[C@@H]4OC[C@@]1(O)[C@H](O)[C@@]4(O)[C@H]23 2356728923 XUIRBHQMVCPJMJ-BTDWTAMKSA-N 492.609 1.676 0 1 JDAF COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O 36389456 VAPSJNHGYZRNPO-IBGZPJMESA-N 464.478 1.893 0 3 JDAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1C1CCCCCC1 199233823 NYLKRZQDSCQVTC-QFIPXVFZSA-N 465.572 1.982 0 3 JDAF CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(N)=O)ccc1O2 768152 RBYJNCCPBPWMQJ-OAQYLSRUSA-N 470.570 1.851 0 1 JDAF CNS(=O)(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O 3870910 MYFMPKCOIMRDDD-KRWDZBQOSA-N 488.488 1.664 0 1 JDAF in-vivo COC(=O)[C@H](NC(=O)[C@H]1[C@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)CSC)C(C)C 33916830 YFIWIZBMXOSFQD-KBAYOESNSA-N 486.541 1.733 0 1 JDAF biogenic O=C1c2ccccc2C(=O)N1C[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49031782 VZPGUNKVSCCSRC-DRCLYLBJSA-N 486.488 1.354 0 1 JDAF CN(C)CCOC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1 71318720 AIFHIHRKLSGBNE-UHFFFAOYSA-N 488.570 1.760 0 1 JDAF O=C(CCc1cccnc1)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@@H](c1ccccc1)CN2 82210031 XROCXBACZXZDLT-HXUWFJFHSA-N 488.548 1.614 0 1 JDAF COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 82220906 ORDDORUEHTXMJA-YFXJRYMSSA-N 483.565 1.451 0 1 JDAF COC(=O)c1ccc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1 84668900 ZNKLGBURSBJNQW-KOVVAJLHSA-N 463.870 1.249 0 1 JDAF O=C(C1CN(S(=O)(=O)c2cccc3ncccc23)C1)N1C[C@@H]2CN(c3ccncc3)C[C@H]2C1 84708859 TWSLIEXKXHDZJX-ROUUACIJSA-N 463.563 1.845 0 1 JDAF CNC(=N)N[C@H](CCCC(=O)[C@@H](CCO)C(=O)CCc1ccc(O)c(OC)c1)CC[n+]1cc[nH]c1 85627042 GVKKPQQCQDIHBN-WOJBJXKFSA-O 488.609 1.459 0 1 JDAF biogenic,in-vitro O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCN(c2ccccc2)CC1 95675954 PZEUIISKRRGKSB-PUHATCMVSA-N 491.585 1.751 0 1 JDAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cnccn1)CC31CN(C(=O)c2cnccn2)C1 95865423 BHYPFDYGQGQDBV-NRFANRHFSA-N 499.531 1.350 0 1 JDAF O=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1ccncc1 95880402 BHVQJCCJWNXJGI-SQMBMXPBSA-N 450.539 1.744 0 1 JDAF O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccccc1 95905624 RAFUGDRBAHSTFO-UHOSZYNNSA-N 450.561 1.317 0 1 JDAF COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)CC4)C(N)=N3)c2)cn1 214129308 GADWVJSWJVSXST-NRFANRHFSA-N 490.561 1.342 0 1 JDAF O=C(O)[C@@H]1CCCN1C(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O 217090307 KPXSJJIDCFSOFD-IYEHQTAGSA-N 482.577 1.846 0 1 JDAF CC(=O)O[C@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@@H](C)[C@H](O)[C@H]1O 238745463 QGPZJURATJCKHO-DUFUHQFZSA-N 474.418 1.354 0 1 JDAF COc1cc2nc(N3CC[C@@H](NC(=O)c4ccc5[nH]nnc5c4)C3)nc(NC[C@H](C)O)c2cc1OC 299883159 QWJPDHOGOCSBIG-DZGCQCFKSA-N 492.540 1.720 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cc(Cl)ncc2[nH]1 587219459 AJTRXLICTSYLTI-XUJVJEKNSA-N 479.969 1.104 0 1 JDAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12c1ccccc1C[C@H]2N 961784580 OIOLGHSFHHNHHU-QPPCPWFDSA-N 498.583 1.505 0 1 JDAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)C2CC2)C1 1772648277 BEYUPKZHHDIWGS-QHCPKHFHSA-N 450.547 1.116 0 1 JDAF CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cc(Br)cs3)[C@H]2SC1 1857550959 WHQIPIGUPJTJEZ-IUODEOHRSA-N 475.342 1.355 0 1 JDAF O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F 1857642635 FULBBCGNZPIDAZ-AWEZNQCLSA-N 474.407 1.799 0 1 JDAF CN(Cc1cccc(F)c1)C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O 1857771884 UDDNPQYQXWLYTJ-GJZGRUSLSA-N 455.439 1.025 0 1 JDAF CC=C(C)C(=O)O[C@@H]1CCN2CC(COC(=O)[C@](O)([C@@H](C)OC(=O)C(C)=CC)C(C)(C)O)=C[C@H]12 2356421427 JZEITCZHHKPGHS-DRCLYLBJSA-N 479.570 1.822 0 1 JDAF CCOC[C@]1(O)C(C(=O)O)=C2C[C@H]3CC[C@H](C)[C@@]24[C@@H]1C=C[C@]1(CNC)C=CN(C(=N)NC)C[C@]314 2356651543 RDBDUAYMMLAIBG-PMVNGIJVSA-N 470.614 1.947 0 1 JDAF COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(C3=CC=C[CH]N3)CC2)cc1 2356831687 SMKWJQUJWFJHGJ-BHIFYINESA-N 486.662 1.464 0 1 JDAF COc1cccc(N2C(CN3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1 12503776 XSUAVPPTKHUTDX-UHFFFAOYSA-N 471.582 1.286 0 1 JDAF in-vivo CC(C)C(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC(=O)[C@H]1C 13369832 WJILAMJSXMNDKI-QINXNJMQSA-N 464.471 1.140 0 1 JDAF biogenic CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)O 15968060 DZQKKUFHQVZFLY-CWFSZBLJSA-N 480.521 1.204 0 1 JDAF biogenic CC1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)CC1 20533079 QQSFRUXKPYIFHF-GOSISDBHSA-N 452.577 1.253 0 1 JDAF O=C(O)c1nc(CO)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 26377483 DBYJOZNUSPQPFO-UHFFFAOYSA-N 457.450 1.994 0 1 JDAF Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1 49037111 KVEQFIMEHSNUEQ-FMNIHWTGSA-N 490.520 1.671 0 1 JDAF CC[C@@](O)(Cn1nncc1CCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 95552497 UGDNRMPDIDFANC-HSZRJFAPSA-N 455.515 1.432 0 1 JDAF COc1c(O)c(-c2c(O)c(OC)c(OC)c3c2O[C@@](C)(O)C3=O)c2c(c1OC)C(=O)[C@](C)(O)O2 95591385 GYLZUKZHWRRURG-FGZHOGPDSA-N 478.406 1.366 0 1 JDAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95755201 WHSSCNZRIKSNFR-DGGJZMOXSA-N 491.610 1.864 0 1 JDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(S(C)(=O)=O)[C@@H](C(=O)NCc2ccccc2Cl)[C@@H]1CO 95881867 GLXDGGACPBJUPS-ZJKYRWHVSA-N 491.997 1.774 0 1 JDAF CO[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1 95899094 DJBLUNZOFTWTAE-GUXCAODWSA-N 468.551 1.411 0 1 JDAF O=C(NC1CC1)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3OC[C@H](O)CO)nc12 115052933 ZGPOATYOAANSTK-VQIMIIECSA-N 455.490 1.834 0 1 JDAF COc1ccc(Cn2c(=O)nc(NCCNC(=N)N)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1 169335114 HXBUFTJQWIQOQE-UHFFFAOYSA-N 492.367 1.712 0 1 JDAF CCOC(=O)C1=C(CN2CCOCC2)NC(n2cncn2)=N[C@@H]1c1ccc(F)cc1Br 212353520 YFXZMKFNFADEMD-GOSISDBHSA-N 493.337 1.878 0 1 JDAF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3ccc(O)nc3=O)O[C@@H]12 254128136 IAAPANMIJMQRKM-GNVJSZRZSA-N 486.525 1.256 0 1 JDAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(N)c(N)cc4[nH]3)cccc12 586934198 CKQZWHOITPRRNZ-GOSISDBHSA-N 467.555 1.842 0 1 JDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)/C(=C/N(C)C)Oc1c2c(=O)n(C)c(=O)n1C 587772911 XSHZACGAGJNYBM-BACWKDINSA-N 465.323 1.559 0 1 JDAF NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc(C(=O)NCc3ccccc3)c2CO)cc1 1857565808 INDPXNOHOPNYKS-UHFFFAOYSA-N 498.565 1.127 0 1 JDAF CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)CC1 15935579 DFKHCTMSWQYCAV-IBGZPJMESA-N 452.577 1.076 0 3 JDAF CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O 61948492 KIUDFUURRUOAMD-PSCHKXTESA-N 452.548 1.333 0 3 JDAF COc1cccc(N2C(=O)[C@H]3C[C@@H](NS(=O)(=O)c4c(C)nn(C)c4Cl)CCN3C2=O)c1 33864239 JPNANZKEWILYQV-SWLSCSKDSA-N 467.935 1.669 0 1 JDAF biogenic Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N 34013925 NMUYRAMEUAUNGW-UHFFFAOYSA-N 463.542 1.327 0 1 JDAF Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COC(=O)[C@@H]5CCCN5)OC4=O)cc3F)cn2)n1 36436213 WPCRKGGFKLMXLZ-BEFAXECRSA-N 467.461 1.699 0 1 JDAF COCCNC(=O)C[C@@H]1c2nc(NC(=O)COC)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553555 PHZVGGAPFDHXPU-DOTSXSFZSA-N 469.604 1.296 0 1 JDAF biogenic C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1 82208234 CPBUEHMMORZWJE-NYVOZVTQSA-N 475.586 1.976 0 1 JDAF O=C(Cc1cccnc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@H]1CO 95678340 WMHOVAQHNBVIPJ-WDSOQIARSA-N 467.975 1.671 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 95818646 PGVYAARZEICSIA-JBYIUTFZSA-N 473.574 1.633 0 1 JDAF O=C(NCc1ccc(F)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)c1cccnc1 95881720 UPOVAPIOUWKYFQ-PJIZGREPSA-N 462.481 1.503 0 1 JDAF CN(C)CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)CC1CC1 95884518 ZADPRABAISSLKD-AAOIWRJWSA-N 492.620 1.874 0 1 JDAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)cc1 95905961 JNQCDEDTVXNJSO-FCEUIQTBSA-N 467.632 1.564 0 1 JDAF C[C@@H]1N[C@@H](N)CC[C@@H]1CNCCN1C(Cl)=CN=C(NCC(F)(F)c2ccccn2)[C@H]1O 98208713 MQHPMJMCBRFLML-FCZZECIWSA-N 457.957 1.096 0 1 JDAF in-vivo COc1cc(N2C[C@@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)nc(N(C)C)n1 116825142 VBWSYPVWXJCAFJ-HUUCEWRRSA-N 452.494 1.479 0 1 JDAF C[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1 144381216 DNTBEYIBOAUAAQ-LRDDRELGSA-N 459.455 1.786 0 1 JDAF Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(F)nc1 145475938 GTXFFILZLINOAH-MRXNPFEDSA-N 486.572 1.296 0 1 JDAF C[C@H](O)[C@@H](NC(=O)c1ccc(N2CCCN(C(=O)C[C@@H](C)c3ccccc3)CC2)nc1)C(N)=O 169301395 FTOWJSRYKKDAIL-IEGUWTFLSA-N 467.570 1.279 0 1 JDAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 169308465 GKVLXSNNBUSNOA-XWGVYQGASA-N 491.592 1.564 0 1 JDAF OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)c3c2OCC3)[C@H](O)[C@@H](O)[C@@H]1O 206112264 VZIDZDKNDKORDW-SQKWCZRTSA-N 464.898 1.152 0 1 JDAF C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(=O)[C@H](C)CC 238764537 HWXUULZEZCQPLE-SGEBYAOYSA-N 470.515 1.367 0 1 JDAF CO[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@H](OC)[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1 2356393633 OPBBSKOPKBAUHX-SNQCPYNISA-N 464.552 1.214 0 1 JDAF CN1[C@H](CCC(=O)N2CC[C@H](O)C2)CNC(=O)[C@H]2[C@H]1CCN2Cc1cccc(OC(F)(F)F)c1 2356836246 KYPXCQUDUQXXAI-SHJAMOMRSA-N 484.519 1.332 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=S)NCc3ccco3)CN21)NCc1cccs1 2356838914 MELPSBROUJOYGU-RKVPGOIHSA-N 461.613 1.343 0 1 JDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)NC1CCCCC1 95660978 APDMZOWNVCUUKT-WAOWUJCRSA-N 464.611 1.777 0 3 JDAF COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](C(C)C)C(=O)N2 752107 QCGMQJLYYKIFRL-YADHBBJMSA-N 490.601 1.596 0 1 JDAF CCCS(=O)(=O)Nc1ccc(C)n(CC(=O)NC[C@@H]2CCc3nc(N)sc3C2)c1=O 26959567 YRRYSSNLNRINCN-CYBMUJFWSA-N 453.590 1.268 0 1 JDAF OC[C@@H]1O[C@H](n2cnc3c(NCC4c5ccccc5Oc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 36273025 WMMRZGKUFUEPTA-WTMJVXIESA-N 461.478 1.788 0 1 JDAF O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CC[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]12 36355956 XNLLUDNXGRFBDN-ATZDWAIDSA-N 497.495 1.790 0 1 JDAF biogenic CCCC[C@H](CN(O)C=O)C(=O)N1CO[C@H](C)[C@H]1C(=O)Nc1ccc(N2CCOCC2)c(F)c1 66097483 DYLKWVOPCFRMKN-LZJOCLMNSA-N 480.537 1.828 0 1 JDAF COc1ccc(CCNc2nc(N3CCN(C(=O)C(N)=O)CC3)nc3cc(OC)c(OC)cc23)cc1 82118455 WXTBMCUPMDTZJM-UHFFFAOYSA-N 494.552 1.444 0 1 JDAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(C(=O)CN2CCOCC2)CC1 95865329 RAJYNNLGAZPTRF-OAQYLSRUSA-N 470.570 1.264 0 1 JDAF C[C@@H](CO)Nc1ccc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCOC3)n2)cc1S(C)(=O)=O 115626270 NWIJMKKLXSBSOE-DZGCQCFKSA-N 473.555 1.393 0 1 JDAF COc1nc(N)nc2c1ncn2[C@@H]1O[C@H]2CO[P@@](=O)(OC3CCCC3)O[C@H]2[C@]12CCO2 166000523 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493.597 1.497 0 1 JDAF CC(=O)O[C@H]1C[C@@H](O)/C2=C/[C@H](OC(C)=O)[C@@H]3C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@@]1(C)C2)C3(C)C 13301115 JAOUGVQHSBJSPJ-FFKWMDCCSA-N 450.528 1.604 0 1 JDAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1 13440735 MHZINYCTUDNOIC-UHFFFAOYSA-N 473.580 1.761 0 1 JDAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1-c1ccccc1)c1cccc2cccnc12 25219418 HAQDFFBEANLZTA-SEONNTABSA-N 464.507 1.574 0 1 JDAF biogenic O=S(=O)(c1ccccc1)c1nc(NC2CCCCC2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 29404255 DCPXXCCKQYLVLK-CQSHLORDSA-N 489.554 1.015 0 1 JDAF CCCOc1cccc2c1CCC[C@H]2Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998397 LXEDHYMSCONYRA-PRMNUAKVSA-N 455.515 1.716 0 1 JDAF NCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 68246371 ZARNLYIBOHXAIJ-UHFFFAOYSA-N 476.488 1.159 0 1 JDAF O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCN(c2ccncc2)CC1 84690464 QBWBVZDPGXOUIV-UHFFFAOYSA-N 472.596 1.836 0 1 JDAF CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O 84731686 GGFDLHMXTGWZKG-PMVMPFDFSA-N 479.581 1.487 0 1 JDAF O=C(CCN1CCc2cccc3c2[C@H]1CNC3=O)NCC(=O)N1CCN(c2ccccc2F)CC1 95583261 SIMOJUUGNCRQQM-JOCHJYFZSA-N 479.556 1.323 0 1 JDAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CN(C(=O)CN(C)C)C1 95662818 WFDWMASGULWHBB-NRFANRHFSA-N 468.598 1.894 0 1 JDAF CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95715946 YRBBNDOWCSCIHE-CSODHUTKSA-N 491.614 1.962 0 1 JDAF COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)N(C(=O)C4CCC4)[C@@H]32)c1 95879080 LBRHMRARHXFQQE-RLBLXZPPSA-N 465.550 1.902 0 1 JDAF O=C(NCc1cc(F)cc(F)c1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Cc1ccccn1 95879542 MWQSGLQODAHNKU-VFXZHPAVSA-N 494.498 1.571 0 1 JDAF CN1CCN(C(=O)c2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1 149904767 GYYWMDGSCLNAQU-UHFFFAOYSA-N 450.524 1.944 0 1 JDAF COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(F)cc1 169364712 ZMWNPICDYZAPGB-ISGLSFKXSA-N 483.389 1.793 0 1 JDAF CC(CO)(CO)C(=O)Oc1cc(/C=C/c2ccc(O)cc2)cc(OC(=O)C(C)(CO)CO)c1 221463440 JBPXUXINPFSHJR-ONEGZZNKSA-N 460.479 1.355 0 1 JDAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 261121352 JNAQYZUMZHXNRY-OPLYSGQSSA-N 478.018 1.641 0 1 JDAF N[C@H](Cc1nc2c(Br)ccc(Br)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587221230 VPCQIYQELXDHGF-BDAKNGLRSA-N 492.124 1.392 0 1 JDAF COC(=O)[C@@H]1CCCN1C(=O)[C@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)c1cnccn1 2356506026 YBCOHFZNYNEKER-YSIASYRMSA-N 496.524 1.054 0 1 JDAF Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C 61946448 ZMFVFBQYBHAIKE-CLCXKQKWSA-N 477.566 1.571 0 3 JDAF COC(=O)N1c2c(ccc(O)c2OC)[C@@]23CCN4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 26670768 QMHWHFWJDPTIQE-ZNKILWFQSA-N 458.511 1.920 0 1 JDAF CCCOc1ccc2c(c1)[C@@H](Nc1ncnc3c1ncn3[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CCC2 36271874 KBFKVYVKGVMQFS-UNVOUTKZSA-N 455.515 1.716 0 1 JDAF C[C@@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO 42852479 SLZPIGPCASURLO-IJZLCOLMSA-N 452.632 1.854 0 1 JDAF COCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1 82196361 KMDSVXGMMCMKRE-QGZVFWFLSA-N 479.537 1.218 0 1 JDAF C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 95535357 WMEKTAYUOQYTAQ-WMQCIHAUSA-N 451.523 1.537 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O 95859639 SNQJOHUILOXRMG-VCBZYWHSSA-N 465.576 1.003 0 1 JDAF COCCNC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)NC(C)C 95884509 RKZCTJVPZQLRIW-VXSCBNMQSA-N 486.544 1.499 0 1 JDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3cn(C)nc3C)O[C@H]1CO2 95889230 NHHSDZBVKWQUGV-BSIFCXSSSA-N 485.541 1.723 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)c3ccc4c(c3)OCO4)O[C@H]2CO)cc1 95905644 IMUBJVXNGKHMAP-JUXOCIIHSA-N 476.551 1.731 0 1 JDAF O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)c1ccc2c(c1)OCO2 95905800 JUBNXNDAZCZNER-MDKPJZGXSA-N 462.524 1.422 0 1 JDAF C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cc4ccncc4)cc3)CC2)NC(=O)NC1=O 96915383 ZTYORZXGFQCDTH-JOCHJYFZSA-N 458.540 1.444 0 1 JDAF CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)c2ccccc2NC(=O)[C@@H]([C@@H](O)c2ccccc2)N(C)C1=O 96923940 AQBNNSWAQPPMPF-ITTSEUISSA-N 480.565 1.849 0 1 JDAF CC1(C)C(=O)[C@@]2(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)[C@@H]3O[C@@]312 100778993 CDCHBVSDWNDPOE-AHMVJPLVSA-N 498.484 1.040 0 1 JDAF endogenous,in-man C[C@H](O)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-c4nnc(C(C)(C)C)o4)n3)n(C)n2)CC1 145700280 INFABNNEKSYVBX-LBPRGKRZSA-N 469.550 1.679 0 1 JDAF O=C(c1ccc(O)nc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 146682185 AZVCICSZBIIIMC-UHFFFAOYSA-N 492.511 1.557 0 1 JDAF O=C1[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 195442196 VPEGTQZAIXKGNB-RGCFKVTRSA-N 451.980 1.395 0 1 JDAF 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CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@]3(O)[C@H](O)C[C@@]21CO 2356662222 HGFGWMLTAMPSBT-MLAQCBOTSA-N 482.658 1.503 0 1 JDAF CN[C@H](C)C(=O)N1CC[C@H](NC(=O)Nc2cccc(F)c2)C[C@H]1C(=O)N[C@@H](C(=O)OC)C(C)C 2356817535 DMDLCCVONCCSCV-GRGSLBFTSA-N 479.553 1.229 0 1 JDAF CCOC(=O)CC[C@H](NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21)C(=O)OCC 61947301 QHALPQZPLDBCSX-KRWDZBQOSA-N 469.498 1.797 0 3 JDAF O=C1c2ccccc2[C@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1CCCN1CCOCC1 169340722 ZUXNLQOBEFYEHI-JOCHJYFZSA-N 462.510 1.701 0 3 JDAF C[C@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC1=O 8035579 JFXCLQQSNIYFCK-GPHNJDIKSA-N 466.534 1.814 0 1 JDAF O=C(NCC(=O)N1CCC2(CC1)CCN(C(=O)Cc1n[nH]c(=O)c3ccccc13)C2)c1ccco1 8693733 VNGGYXCYIARANL-UHFFFAOYSA-N 477.521 1.330 0 1 JDAF CC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976196 KIOXEMAVFAQQGW-HSALFYBXSA-N 467.503 1.783 0 1 JDAF CCCCCNC(=O)[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)CCC(=O)O 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C[C@H]1CN(CC2(O)CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 149497244 MXSWKLUQYBQCRY-KRWDZBQOSA-N 497.600 1.775 0 1 JDAF CC1=C2C=C3CC[C@@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@@H]3C[C@H]2OC1=O 238755668 OZPRFYYITGHMLQ-LKODFZOFSA-N 478.582 1.596 0 1 JDAF COC(=O)c1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2n1 586955301 FOPDEVZZSFZDKL-UHFFFAOYSA-N 464.548 1.058 0 1 JDAF CC1(C)O[C@H]2O[C@H](Cn3nncc3[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)[C@H](O)[C@H]2O1 1857761602 BVMFPJDZLGTMOM-XLCLMAPBSA-N 489.525 1.650 0 1 JDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)Nc4ccc(F)cc4)[C@H](O)[C@@H]3O2)cc1 2356289209 RKUQAOQATYXRJI-PTLNGURQSA-N 473.501 1.948 0 1 JDAF COc1c(C)[nH]c2c(c1=O)[C@H](CCCCCC[C@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CCC2 2356489502 AAIFDTKGUYHLAI-MPLCFJCUSA-N 483.602 1.657 0 1 JDAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOCCO)c(OC)c1OC 4039613 SJGFRMAYYITBRI-IFMALSPDSA-N 487.553 1.995 0 1 JDAF 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CC(=O)O[C@@H]1C(=O)[C@@]2(C)CC(=C[C@H](O)[C@H]3C[C@H](O)C(C)=C1C3(C)C)[C@@H](O)C[C@@H]2OC(C)=O 2356738276 CINGAFSERHAIKI-NRARAQDVSA-N 450.528 1.604 0 1 JDAF COc1cc(CCCO)cc2c1O[C@H](c1ccc(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)cc1)[C@H]2CO 2356746842 UZKFZGJIIPOGLV-GIJHVKQPSA-N 476.522 1.036 0 1 JDAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3)CN21 2356804394 ACFKBYFXGVUIGA-YRPNKDGESA-N 477.993 1.820 0 1 JDAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)c2ccccc2C(=O)O)cc1 2356866309 WOLVEQDLPRBIDY-WTGUMLROSA-N 464.482 1.242 0 1 JDAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 4381717 VMPLJQOHIQBUES-WPFOTENUSA-N 460.534 1.996 0 1 JDAF COc1cc(CC(=O)NCCCCNC(=O)CC(=O)NCCC(=O)c2ccccc2N)ccc1O 14609817 LWUAWGAZJRITSG-UHFFFAOYSA-N 484.553 1.317 0 1 JDAF biogenic Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CNC(=S)N5CCN(c6ccccn6)CC5)(O4)[C@@H]3C2=O)cc1 18202671 OGTKHKVLRCMZLG-VABHDBBGSA-N 489.601 1.900 0 1 JDAF 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477.565 1.978 0 1 JDAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCN(c2ccccc2)CC1 95798021 BNYYLXCPFPQXOE-WWNPGLIZSA-N 473.595 1.612 0 1 JDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@H]1O2 95901267 DUSCJMFGRWSYEJ-GPYREICYSA-N 474.602 1.173 0 1 JDAF Cc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCCCN)c12 118828436 SDRPELISWZLLNE-CYBMUJFWSA-N 490.561 1.837 0 1 JDAF CCOC(=O)c1cn(C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 169353831 IILSOWVIOZZABP-OAQYLSRUSA-N 461.473 1.549 0 1 JDAF CCOC(=O)c1cn(C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 169353832 IILSOWVIOZZABP-NRFANRHFSA-N 461.473 1.549 0 1 JDAF C=CS(=O)(=O)NCCCc1cc(OCCN2CCOCC2)cc(O)c1C(=O)OC(C)C 299833291 KMBASEXJNDTEKF-UHFFFAOYSA-N 456.561 1.664 0 1 JDAF N[C@@H](Cc1nc2cc(Br)c(Br)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587217124 AZLSTMOWQWKDEY-IUCAKERBSA-N 492.124 1.392 0 1 JDAF O=C1[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 1857766539 ISZRKPYLQLBFHP-YHELAOLJSA-N 457.596 1.920 0 1 JDAF Nc1nc2c(cnn2CCCc2cc3c(cc2S(=O)(=O)O)OCO3)c2nc(-c3ccco3)nn12 13471754 KMTCPHIXCANCDM-UHFFFAOYSA-N 483.466 1.924 0 1 JDAF COC(=O)[C@H](CN(C)C(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)NC(=O)OCc1ccccc1 13763398 VQXFVHLRZPVIOY-CTNGQTDRSA-N 495.536 1.780 0 1 JDAF C[C@H](N[C@@H](C(=O)O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 26471000 LLFFWZDDRVOVRS-NASSWSRMSA-N 467.522 1.535 0 1 JDAF CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)CN(O)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 26579887 XTVUUBLNZSZDDF-FKBYEOEOSA-N 498.580 1.958 0 1 JDAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)O[C@@H]1O 26660610 DJZDZXBIMWDRNS-SXKCCIOGSA-N 461.515 1.069 0 1 JDAF CCNCCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC 26950661 WFCZBHDPCDYMGH-RUZDIDTESA-N 463.490 1.960 0 1 JDAF N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccc[n+]([O-])c2)cc1 28090797 DBLNNAIUECXITL-UHFFFAOYSA-N 471.583 1.866 0 1 JDAF O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 33650011 ZONKPOICDFFRNF-MJRVOHGCSA-N 469.446 1.377 0 1 JDAF N#Cc1ccc(OCCN2C[C@@H]3CN(CCNS(=O)(=O)c4ccc(C#N)cc4)C[C@H](C2)O3)cc1 34643618 AUJNCUXTAHSMHP-ZRZAMGCNSA-N 481.578 1.172 0 1 JDAF COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(C2CCC2)n1)NC(=O)OC(C)(C)C 45286139 ACXIKMWHBMQFDJ-HOTGVXAUSA-N 479.582 1.034 0 1 JDAF COc1cc2nc(N3CC[C@H](NC(=O)C(N)=O)C3)nc(NCCCOC(C)C)c2cc1OC 82119295 YYRDCXJTYYKXEO-AWEZNQCLSA-N 460.535 1.054 0 1 JDAF CC(C)(CO)NC(=O)c1c[nH]c2ncc(-c3nn(CC[C@@H](O)CO)c4cc(F)ccc34)nc12 95603867 KCAVKWMGHFWNGD-CYBMUJFWSA-N 456.478 1.358 0 1 JDAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CN(C)C)C[C@H](C)[C@H](OC)CN(C)C2=O 95688063 NRUSPVCQRBREPF-XGHQBKJUSA-N 462.591 1.929 0 1 JDAF O=C(CN1CCOCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO 95797082 RQPOLBJBOCWUQJ-OTNCWRBYSA-N 453.514 1.322 0 1 JDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 95810158 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CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2ccc(F)cc2[nH]1 587223265 JZPWAHQOEYSSJM-VFVRVIDISA-N 462.526 1.195 0 1 JDAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1 587866578 NKEPECRWKHKEMY-GRGSLBFTSA-N 482.415 1.125 0 1 JDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4cnccc4Cl)[C@@H](O)[C@H]3O2)cc1 2356289349 UHCUTCNCTGHZPY-OBFXIHLUSA-N 461.946 1.826 0 1 JDAF COC(=O)C[C@@H]1[C@@H]2[C@@H]3CC[C@]4(C)[C@H](c5ccco5)OC(=O)C[C@]45O[C@@H]4C(=O)[C@@]1(C)C[C@@]2(O)[C@H]4[C@]35O 2356341765 WEYFOVSBEUTZMA-RQHMNCNASA-N 486.517 1.702 0 1 JDAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2C[C@H](O)CN23)cc1 2356371117 GRSUHQHBAXQWKR-UGKGYDQZSA-N 451.523 1.262 0 1 JDAF C[C@H]1CC[C@@]23COC(=O)C2=CCC[C@H]3[C@]1(C)C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccoc1 2356412870 FIUNCNWFZGIYCN-OIDMTXNDSA-N 492.565 1.843 0 1 JDAF COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(Cc4ccc(F)cc4)C3)C2=O)cc1 2356710409 CPVMKKADVQGWNJ-SFTDATJTSA-N 467.497 1.171 0 1 JDAF CN1[C@H]2CCN(Cc3ccc(C(=O)O)cc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccs1 2356834297 KANPHMDYHFTLTF-CBQOVEMMSA-N 470.595 1.916 0 1 JDAF COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)NC3=N1 13656337 MTFMUKZILVPGHJ-CWVVSJDFSA-N 475.501 1.860 0 3 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1ccccc1F 61946011 MFABSAUNVKQXNQ-MBOZVWFJSA-N 497.593 1.262 0 3 JDAF Nc1nc(SCc2ccc(Br)cc2)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 105064612 ACESJTDCKDSICF-QOFRNUMZSA-N 468.333 1.075 0 3 JDAF O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccn2)CC1 20281272 QYTTZDPZSUODAV-INIZCTEOSA-N 458.569 1.588 0 1 JDAF CN1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CNC(=O)c3ccccc3C(=O)O)on2)CC1 20462780 VTHORHUAZUQMLK-ROUUACIJSA-N 483.569 1.235 0 1 JDAF biogenic O=C(CS(=O)(=O)c1ccccc1)N[C@@H]1CCN2C(=O)[C@H](CC3CCCCC3)NC(=O)[C@@H]2C1 25196428 QZJYISIQMVIHJN-HOJAQTOUSA-N 461.584 1.405 0 1 JDAF biogenic COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 27315984 IMHLBCGJBOLIDR-YAASVOGQSA-N 479.426 1.523 0 1 JDAF CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2ccc(=O)n(CC)c2=O)CC1 27986726 ZOWNWWSAMIXVRF-UHFFFAOYSA-N 456.543 1.481 0 1 JDAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)N[C@H]1CCCCNC1=O 82071012 ASBIJXNAEWUQMY-PKOBYXMFSA-N 487.582 1.360 0 1 JDAF O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccncc2)CC1 84691012 JTAHVRVJBAFOQP-INIZCTEOSA-N 472.596 1.836 0 1 JDAF COc1cc2c3c(c1O)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3N(S(C)(=O)=O)[C@H](O)C2=O 84758737 NQNSTIZFOVWHPH-AMXDTQDGSA-N 479.507 1.857 0 1 JDAF COC(=O)CCC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 95579297 VJJQYZRXRRIJIU-XELASAAXSA-N 454.523 1.603 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 95818673 RIYOEJIKZKGUHQ-FIKGOQFSSA-N 497.593 1.262 0 1 JDAF CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H](CO)[C@@H]1O2 95901300 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COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(F)cc1 27414791 ZMWNPICDYZAPGB-HRBLGOOKSA-N 483.389 1.793 0 1 JDAF Nc1nc(NCC2c3ccccc3-c3ccccc32)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 29406583 GEPIZLZKSWYIRT-JBYGMCGMSA-N 460.494 1.244 0 1 JDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc([C@@H](N)CCO)cc4)C3)[C@H](C)[C@H]12 40639723 IOSXCIWUUDRRHE-DVCIXBRDSA-N 461.584 1.359 0 1 JDAF CC(=O)O[C@@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](C)[C@H](O)[C@@H]1O 59763670 QGPZJURATJCKHO-VABAXXCUSA-N 474.418 1.354 0 1 JDAF endogenous,in-man COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2OC)cc1O 59768480 FGDQRFWUEZLUQA-XDBSULRQSA-N 476.434 1.095 0 1 JDAF biogenic CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C1 82197663 XIOLPFDKFSELHH-GIWBLDEGSA-N 465.554 1.446 0 1 JDAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O 82235737 QQPJOBOCGKJXQB-QFIPXVFZSA-N 476.574 1.351 0 1 JDAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCOC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O 95556871 OJASOWMUIKURAU-NVQRDWNXSA-N 460.516 1.400 0 1 JDAF O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)c1ccc(F)cc1 95676642 DCOUIHVSHDCYLI-YTQUADARSA-N 454.495 1.972 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1 95710776 LGBLGTHPXJHZTR-PWHSHALESA-N 497.596 1.154 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccncc1 95826721 OLZDAYFSXQRXFW-HOIFWPIMSA-N 476.599 1.805 0 1 JDAF C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4cscn4)cc3)CC2)NC(=O)NC1=O 96273616 SXPZZTMIBGJPCR-HXUWFJFHSA-N 480.568 1.493 0 1 JDAF Cn1cnc2cc(-c3ccc(N4CCC[C@H]4CO)c(S(C)(=O)=O)c3)nc(N[C@@H]3CCOC3)c2c1=O 115625935 SZIFZOFPRKQZHR-SJORKVTESA-N 499.593 1.561 0 1 JDAF N[C@@H](CCC1=CN2C=C([C@H]3CCC[C@@H](C(=O)O)N3)CC[C@@H]2[C@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O 169657561 RNAPMVLHEPFASW-UWVPOSKDSA-N 460.531 1.324 0 1 JDAF COc1ccc(C(=O)N[C@@H]2[C@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@H]2CO)cc1 261157455 QEWGNGQUYQBUKO-MQKZXWNDSA-N 468.514 1.239 0 1 JDAF C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 299884349 SWXJALWQNDGGII-STZQEDGTSA-N 453.539 1.442 0 1 JDAF N[C@@H](Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587217425 CJJSKBQWTSCXHD-IUCAKERBSA-N 497.224 1.528 0 1 JDAF 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 2356349008 PKEIANRJWPKSML-LIQUITIMSA-N 478.623 1.954 0 1 JDAF CC(=O)O[C@@H]1[C@H]2C[C@]3(O)OC[C@]45[C@H](O)CC[C@]6(C)[C@H](O)[C@H](OC(C)=O)[C@@](C2(C)C)([C@]34C)[C@@]165 2356387261 NGMFMMAWUVIFEZ-GRSOPSSNSA-N 450.528 1.143 0 1 JDAF CC(C)[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N1CC[C@@H]2CCN(S(=O)(=O)c3ccccc3)C[C@H]21 199360031 ZHSYPERXXNSAPP-KCLUMXDGSA-N 462.616 1.272 0 3 JDAF CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(N)=O)C(C)C 252394425 JWLXCXBZECYXKF-XHSDSOJGSA-N 460.641 1.790 0 3 JDAF CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 768149 AQRTZEIDGXTEKQ-FQEVSTJZSA-N 485.585 1.644 0 1 JDAF CCOC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 85877445 GTQXJGMYZPFFKR-MPGLJCSUSA-N 467.471 1.851 0 1 JDAF in-man COc1ccc(CNC(=O)C[C@H]2CC[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)cc1 95906710 GRNCCYPJVRCDFQ-WOIUINJBSA-N 456.495 1.769 0 1 JDAF Cc1cccc(CO[C@H]2CCC[C@@H]2Nc2nc(Cl)nc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 96169091 NYDFVRTWEYFDIK-DTIBVHTQSA-N 489.960 1.949 0 1 JDAF COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCC(=O)O)=NO2 138578723 QIRBPXLEOLCMDX-GXTWGEPZSA-N 468.098 1.389 0 1 JDAF CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]1O 145112538 AGQLGMXLTFMOAP-ZNQKUDDESA-N 474.418 1.354 0 1 JDAF endogenous,in-man CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 299883390 RGMKWUPPNOKBFX-YPAWHYETSA-N 472.586 1.282 0 1 JDAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1 587858949 DSZXVOBCAXGGGN-ZWQIFLOQSA-N 483.308 1.413 0 1 JDAF CC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)c1ccco1)C(N)=O 2356317990 HKFSCVDRLZHFNA-JYJNAYRXSA-N 496.611 1.309 0 1 JDAF COc1cc2c(cc1OC)[C](N)NC(N1CCN(C(=O)[C@@H]3COc4ccccc4O3)CC1)=N2 2356841574 NMPIPDLJOFIMEP-FQEVSTJZSA-N 452.491 1.075 0 1 JDAF O=C(c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O)N1CCN(c2ccccn2)CC1 8606969 UFPSCPPSMMIRQP-UHFFFAOYSA-N 483.550 1.319 0 3 JDAF O=C1CC2(CCCC2)[C@H](O)C(=O)N1CCCCN1CCN(C2=NS(=O)c3ccccc32)CC1 13650166 NXIWKPDRAZFAJM-GGPMTTHASA-N 472.611 1.547 0 1 JDAF CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3c[nH]c4ncccc34)sc21 14977631 HMICMRQBKBXVSC-AWEZNQCLSA-N 483.550 1.633 0 1 JDAF CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCN(C2CCCCC2)CC1 20581764 JONFBVPRJBMUBQ-UHFFFAOYSA-N 453.605 1.521 0 1 JDAF COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(CO)C/C1=C\n1cnc2c(N)ncnc21)Oc1ccccc1 28474691 LQQPJDYUEDRRQU-PFJJXCOKSA-N 488.441 1.987 0 1 JDAF O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc([C@H](O)CN3CCOCC3)nc2)c(F)c1 28711449 RAGWPQFFUXAZND-PGRDOPGGSA-N 468.489 1.870 0 1 JDAF COC(=O)CCSn1cc(C[C@@H](NC(=O)[C@H](N)CCCCN)C(=O)OC)c2ccccc21 29394244 AJVVWLNOIZJJRT-QZTJIDSGSA-N 464.588 1.357 0 1 JDAF CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2[S@]1=O 36496853 YAAZDVWYKQUGLX-IEIXDFGESA-N 481.785 1.705 0 1 JDAF O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2nsnc2c1)N1CCC2(CC1)OCCO2 66262002 VTFLWEKLXCMLCU-FQEVSTJZSA-N 488.591 1.946 0 1 JDAF COc1cc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc(NC[C@H](C)O)c2cc1OC 82118190 HMXVEAWUIDKQQR-AWEZNQCLSA-N 455.519 1.438 0 1 JDAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95836574 GSKNJLNSRBMAQD-LAPQFRIASA-N 480.587 1.461 0 1 JDAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)c1ccccn1 95879496 BYEWPFVKMAHVHM-QQUTXWOLSA-N 458.518 1.850 0 1 JDAF COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 95887641 GXFSXISHSMAVNQ-AKHDSKFASA-N 475.369 1.896 0 1 JDAF 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ALQOCELGAQGYSN-QHAWAJNXSA-N 455.652 1.734 0 1 JDAF CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCc1ccc(OC)c(OC)c1 8600216 KSOBNIONIUVIBL-UHFFFAOYSA-N 452.529 1.378 0 1 JDAF COc1cc2c(O[C@@H]3OC[C@](O)(CO)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1O)C(=O)OC3 14640980 UPKFEVJUWDFDPL-PZUNEJSGSA-N 498.440 1.440 0 1 JDAF biogenic CN(C(=O)[C@@H]1CCc2cc(CNS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 28530730 DRIJKZBDCJQFOM-ZDXQCDESSA-N 487.622 1.696 0 1 JDAF COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2OC)cc1O 59768494 FGDQRFWUEZLUQA-CBHYKBTRSA-N 476.434 1.095 0 1 JDAF COc1cccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2CO)c1 95675375 RCCDRCNDPSXTFI-SESVDKBCSA-N 464.515 1.504 0 1 JDAF CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCC5)cc4C(=O)N3C)O2)CC1 95797965 YRPYEJZGRPQWKX-LSWJPFSZSA-N 484.597 1.970 0 1 JDAF CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc5c(c4)C(C)(C)N([O])C5(C)C)ncnc32)[C@H](O)[C@@H]1O 102064351 RYAYBBPBSNJSLU-GRXQJBFDSA-N 482.521 1.066 0 1 JDAF Cc1cc(-n2cnnn2)cnc1CC(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1 168491223 RZUWLMYXOXGJLS-UHFFFAOYSA-N 461.526 1.274 0 1 JDAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)[C@@H](CO)C1)C(=O)O 169354170 PHSMGENFLLYXOS-XVJMICLVSA-N 479.986 1.914 0 1 JDAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1cccc(NC(=O)NCCCN2CCNCC2)c1 169717203 ZMBFMOCRAMFOSQ-IRLDBZIGSA-N 485.585 1.898 0 1 JDAF COC(=O)/C=C\C(=O)N(C)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3CC2CC2)[C@H]1O5 253692095 ICCVVGJKOZFIGU-YYJGBELUSA-N 482.577 1.903 0 1 JDAF N=c1[nH]cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc-2[nH]1 586943382 UIMLITZRORPBDM-UHFFFAOYSA-N 476.154 1.763 0 1 JDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586951647 SPQYBVWABOTJHV-UHFFFAOYSA-N 464.573 1.116 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cc(Cl)ncc2[nH]1 587219458 AJTRXLICTSYLTI-JMSVASOKSA-N 479.969 1.104 0 1 JDAF O=C1N[C@@H]2[C@H](c3ccccc3F)NNN2[C@@H]2C[C@@H](C(=O)N3CCN(C4CCCCC4)CC3)CC[C@H]12 618016391 VECLHXIKLMBAJY-FOYXXMMASA-N 484.620 1.909 0 1 JDAF COc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N[C@](C)(c3ccccc3F)C2=O)CC1 1857537772 CKKBBMDBHFJPLE-MZNJEOGPSA-N 456.518 1.784 0 1 JDAF C[C@H]1CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]2(C)[C@@]1(O)CCC1=CCOC1=O 2356322138 ZEDGLSGMVDAWKV-BIXAIFCRSA-N 498.613 1.038 0 1 JDAF CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](NC)Cc2cc(ccc2OC)C=CNC1=O 2356726053 VUDYRRCUGOSXJO-NASAMZNDSA-N 458.603 1.988 0 1 JDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1ccccc1 61945524 YDFSFENEUSKTIZ-BBTUJRGHSA-N 479.603 1.123 0 3 JDAF O=C1O[C@H]([C@H](O)Cn2cc(F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 3626396 ATUWPBHVHXDMNH-RTBURBONSA-N 468.437 1.607 0 1 JDAF CCOC(=O)NCc1ccc(O[C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 14444019 GTQXJGMYZPFFKR-REOGEMFVSA-N 467.471 1.851 0 1 JDAF endogenous,in-man O=C(CCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O 14969632 OFHTUILKSOVDNM-PMACEKPBSA-N 473.551 1.158 0 1 JDAF CC[C@H]1c2c(nc(N)[nH]c2=O)NC[C@H]1CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 26263023 GOKSNIJPDRLOBQ-OAGGEKHMSA-N 471.514 1.568 0 1 JDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C[C@H](NC(C)=O)C(=O)OC)cccc3nc2-1 27900899 SGNICQGUYUAELS-FNZWTVRRSA-N 491.500 1.300 0 1 JDAF CC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)NC[C@@H](N)C(=O)c1ccccc1 38142988 UJNYJCNZOKPMGG-MSOLQXFVSA-N 479.318 1.665 0 1 JDAF CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)[C@]2(O)C[C@H](O)[C@@]3(CO3)[C@H]12 43066338 ZLGMGWPIAQVIEN-CUFIGXDSSA-N 498.569 1.854 0 1 JDAF biogenic CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(C(=O)OC)c(OC(=O)c2ccccc2)c(=O)n1C 82154325 CTXTVWKMFVEKEW-UHFFFAOYSA-N 472.498 1.006 0 1 JDAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95715905 NJXXEPUWDZZTQV-FYLSXWEHSA-N 453.605 1.508 0 1 JDAF O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](Cc3ccc(O)cc3)CO[C@@H]1C2 96923815 JTJQWWPXFVIUEJ-OXJNMPFZSA-N 497.454 1.891 0 1 JDAF COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC 110752039 QMMVBRMDZHZOFI-VQTJNVASSA-N 456.495 1.889 0 1 JDAF COCCOc1cnc(Nc2cnc(C)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1 113240857 LGZVEVBGWPNCIJ-UHFFFAOYSA-N 460.520 1.668 0 1 JDAF CN1CCN(Cc2cccc(-c3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)c2)CC1 117832085 NASXYRSFUJAXCS-MTJSOVHGSA-N 472.553 1.898 0 1 JDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CCC(O)CC5)s4)nc23)N1 144857452 WDEAWKUTKMNXJX-SXGWCWSVSA-N 493.549 1.809 0 1 JDAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(F)cc1 169364711 ZMWNPICDYZAPGB-PSCXSRJDSA-N 483.389 1.793 0 1 JDAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)[C@@H](O)CC1 169699377 OSBCYEMTQYPIMH-JSGCOSHPSA-N 463.514 1.945 0 1 JDAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3=O)cc1 206125990 MZLINSQMZSYVFE-OSKXVONFSA-N 464.898 1.420 0 1 JDAF COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@]4(CCOC4)C(N)=N3)c2)cn1 207734959 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CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](CC(=O)O)[C@@H]1NC(C)=O 58677874 SITJVWXABFKPAC-NRRIGBTMSA-N 489.606 1.670 0 1 JDAF COc1ccc(-c2oc3c([C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc(O)c3c(=O)c2OC)cc1O 59768412 MLZXHJBYYFPYBF-DIWHTOPUSA-N 476.434 1.137 0 1 JDAF CC(C)(C)OC(=O)N1CCN(CCn2ncc3c2nc(N)n2c(=O)n(Cc4ccccc4)nc32)CC1 71318553 XKFSPFGYIJWVGW-UHFFFAOYSA-N 493.572 1.424 0 1 JDAF O=C(Cc1cccnc1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@H]1CO 95678338 WMHOVAQHNBVIPJ-UHOSZYNNSA-N 467.975 1.671 0 1 JDAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 95702074 KPZXTXNIMIJGSG-GCKMJXCFSA-N 474.583 1.781 0 1 JDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(Br)cc2C1=O 95708804 AXTCODBOQUURTG-GLJUWKHASA-N 484.391 1.949 0 1 JDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@@H]1CN(C)C 95856135 FCGHIMQEYRADAY-IIDMSEBBSA-N 465.576 1.003 0 1 JDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 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C[C@@H]1NC(=O)c2ccccc2NC(=O)[C@@H](C)N(C)C(=O)c2ccccc2NC(=O)[C@H]2CCCN2C1=O 2356797381 NVSUHJAZVANJAH-GCKMJXCFSA-N 491.548 1.847 0 1 JDAF O=C(N[C@H]1CN(Cc2ccc3c(c2)OCO3)CCC[C@@H]1O)c1ccc(OCCN2CCOCC2)cc1 2356816940 DFMVJQRUOYZLLV-ZEQRLZLVSA-N 497.592 1.882 0 1 JDAF COCCCN1C(=O)[C@H](CC(=O)N2CCN(C(=O)C3CC3)CC2)[C@]2(C(=O)OC)CCCCC=C12 203464315 ZGFJWRTUSPGSQA-UQBPGWFLSA-N 475.586 1.570 0 3 JDAF C=CCO[C@@H]1CCN(C(=O)c2cc(C)nn2C)[C@@H](C(=O)N[C@@H](Cc2cccs2)C(N)=O)C1 25178926 ZRVLDDXKYYVMAL-BPQIPLTHSA-N 459.572 1.179 0 1 JDAF biogenic CC1(C)N=C(N)N=C(N)N1c1ccc(CCc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)cc1 29414508 NEBNHPSTPSSAHX-UHFFFAOYSA-N 460.590 1.843 0 1 JDAF CC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 35273973 HJZJKRIOLQAAGX-SFHVURJKSA-N 463.498 1.135 0 1 JDAF O=S(=O)(c1ccccc1)c1nc(NC2CCCCC2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 36272602 DCPXXCCKQYLVLK-NWUWZPLHSA-N 489.554 1.015 0 1 JDAF CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ccncn4)c4ccccc43)cc1C2 38660861 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476.599 1.805 0 1 JDAF Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C 95860627 ZMFVFBQYBHAIKE-ZRGWGRIASA-N 477.566 1.571 0 1 JDAF OC[C@H]1O[C@H](n2cnc3c(N[C@H]4CCCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 96169059 JNBXZKKJHPLGEA-LPFAFBDLSA-N 455.515 1.378 0 1 JDAF CC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@H]12 96170025 XQLTXJZMYVAAEU-XCYUPCBOSA-N 470.614 1.788 0 1 JDAF CONC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCO1 96933620 UPHXHFUYIZFQNQ-LBPRGKRZSA-N 475.474 1.136 0 1 JDAF CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)[C@H]3O[C@@]312 100779018 BATTZJIKLZSIAU-KOZZFCAKSA-N 482.485 1.829 0 1 JDAF endogenous,in-man CCOCC[C@@]1(Oc2ccc(Oc3ccc(-n4cncn4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101623270 FBLGEUMPZQFQFF-XXBNENTESA-N 465.466 1.157 0 1 JDAF COc1ccc(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NC[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)cn1 169340768 CNXFZROECMUKOV-GGPKGHCWSA-N 491.614 1.678 0 1 JDAF 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1 JDAF Cc1cn([C@@H]2C[C@@H](OC(=O)c3c[nH]c4cc(Br)c(O)cc34)[C@H](CO)O2)c(=O)nc1O 2356793507 HIBHZDIEZIEQGS-PMPSAXMXSA-N 480.271 1.712 0 1 JDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NS(=O)(=O)c3ccccc3)CN12)NCc1ccc(F)cc1 2356873042 YEPIMOYXXUZVEU-QKNQBKEWSA-N 474.558 1.142 0 1 JDAF O=C1CN([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)C(=O)c2c(Cl)cccc2N1 787313 QSRSREHVYVYLHM-KKSFZXQISA-N 460.962 1.908 0 1 JDAF O=C1O[C@H]([C@@H](O)Cn2cc(F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 3626399 ATUWPBHVHXDMNH-RBUKOAKNSA-N 468.437 1.607 0 1 JDAF CC(=O)OC[C@@H]1O[C@]2(Cc3c(cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O2)[C@@H](O)[C@@H]1O 14657697 JPQIZNMBTLLOPM-VOFXCDAESA-N 456.403 1.186 0 1 JDAF biogenic COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)ccc3c2=O)cc1 59728086 HZJBDSMAAFNHHL-SAKKWRDPSA-N 472.446 1.218 0 1 JDAF COc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1 59736745 LMRIAWFGTGLXRL-DCYKXZDESA-N 460.435 1.389 0 1 JDAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)[C@H](CO)C1)C(=O)O 71317989 PHSMGENFLLYXOS-BTIFBSDPSA-N 479.986 1.914 0 1 JDAF CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)C2=O 95755215 JMXMRSKNTVHTGA-RKVPGOIHSA-N 470.592 1.328 0 1 JDAF COc1cccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1 95818522 GEARZFJDEYGDIT-SELNLUPBSA-N 459.591 1.943 0 1 JDAF CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCN3CCCC3)O[C@@H]1CO2 95891531 NDNJGQFKJDICMY-KAGYGMCKSA-N 487.601 1.811 0 1 JDAF COc1ccc(C=c2s/c(=C3\C(=O)Nc4cc(F)ccc43)n(CCN(C)C)c2=O)c(OC)c1 299809532 WAZVTRSKENPIMP-LSLVHRIXSA-N 469.538 1.608 0 1 JDAF CC(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCc1ccc(S(N)(=O)=O)cc1 299823997 DIEPOGFBCQXYFR-QGZVFWFLSA-N 456.565 1.150 0 1 JDAF 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 299854109 UJNGWDHZBYRDRO-NKGNIGRLSA-N 496.896 1.015 0 1 JDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cc(F)c(F)cc2[nH]1 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CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)NCCCN2CCN(C)CC2)cs1 82074510 CSIUIMJLKIJSFM-FQEVSTJZSA-N 473.643 1.774 0 1 JDAF Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 82165960 IPKVJQNFWGCPJR-DHIUTWEWSA-N 487.645 1.750 0 1 JDAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3ccco3)C2)c1 82214317 XJABWLIVQPCFJT-GIVPXCGWSA-N 455.511 1.825 0 1 JDAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1ccccn1 95677488 VBSGUKREVIUPDG-SZVBFZGTSA-N 453.948 1.742 0 1 JDAF COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]1C 95680484 DMNRTZMZKONKSG-HYFFOGBASA-N 499.568 1.708 0 1 JDAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1C(=O)c1cnccn1 95879151 UGIZTXGGNSNUSM-PJIZGREPSA-N 477.565 1.926 0 1 JDAF CCCN1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@@H](C(=O)NCCc1cn(C)cn1)[C@@H]2CO 95884593 HJZHDZIYUXDLGN-AZOUXBGGSA-N 476.581 1.376 0 1 JDAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1 95906051 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CCN1C[C@H]2CC[C@H](OC)[C@]34[C@H]2[C@H](OC(C)=O)[C@]2(OCO[C@]25C[C@@H](O)[C@@H]2C[C@@H]3[C@@H]5[C@H]2OC)[C@@H]14 2356662020 YRYIDEGQKJUGPQ-MTWHKGSMSA-N 463.571 1.191 0 1 JDAF CN1[C@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(C(=O)O)cc1 2356704623 AUHIULIDDHGWKB-MQSCRBSSSA-N 465.554 1.250 0 1 JDAF COc1cc(-c2ccccc2)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1-c1ccccc1 2356807111 WDSDGOGILPOQEE-AYQFBDANSA-N 454.475 1.914 0 1 JDAF COCCCN1C(=O)[C@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N2CCCCCC2)=C1C 199201020 YUSZWGXDECQPMM-NRFANRHFSA-N 478.634 1.387 0 3 JDAF CC(C)Oc1ccc2c(c1)[C@@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2 13649514 GYVDRITUWHYJRF-GMDRLUGNSA-N 455.515 1.715 0 1 JDAF C[C@H](C(=O)N1CCN(CCCSc2ccccc2)CC1)n1cnc2c1c(=O)n(C)c(=O)n2C 27720886 OVAFOBRNGFNGOH-QGZVFWFLSA-N 470.599 1.321 0 1 JDAF CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C[C@H](C)CN 28653062 VVEWHVDXWCBCJA-SPSJUYOASA-O 451.594 1.258 0 1 JDAF CCOCCN(CCOCC)C[C@H](C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 29565686 YEZCNFMFSFAXNO-LJQANCHMSA-N 454.564 1.685 0 1 JDAF CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1cccc(C(=O)O)c1)c(=O)n2C 38803911 QUTIPHIQWJGVAT-GOSISDBHSA-N 494.552 1.372 0 1 JDAF CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 39090749 WXYVFFGXHFXTLU-FCRIMTMASA-N 492.620 1.876 0 1 JDAF in-vitro NS(=O)(=O)c1ccc(CCNC(=O)Cn2cccc(NC(=O)c3ccccc3)c2=O)cc1 43024809 ROVXIDPCSGPWOG-UHFFFAOYSA-N 454.508 1.107 0 1 JDAF COC(=O)[C@H](CC(C)C)N1C[C@@]2(C)O[C@H](C(=O)N3CCN(CCc4ccccc4)CC3)[C@H](O2)C1=O 45370049 BAVLYTYCHUMMSR-YGWSKSRPSA-N 487.597 1.303 0 1 JDAF COc1cccc(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)nn2)c1 49793661 DLLHEMSQLDZUNS-SJSRKZJXSA-N 472.925 1.911 0 1 JDAF COc1cc2nc(N3CCCN(C(=O)C(N)=O)CC3)nc(NCc3ccccc3)c2cc1OC 82118965 NTXJNMJQULOOGC-UHFFFAOYSA-N 464.526 1.783 0 1 JDAF CC(=O)NC[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 95581123 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