smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCO[P@@](=O)(COCCOn1cnc2c(N)ncnc21)OCC(=O)OC(C)(C)C 28769363 XVKLWCCEXUVMHJ-LJAQVGFWSA-N 431.386 1.399 0 1 IDAF CCC[C@H](C(=O)NC[C@H]1N=Cc2cncnc21)N1C(=O)C[C@@H]1C(=O)OCc1ccccc1 58550532 TXDQUMKPEQOZKH-GUDVDZBRSA-N 435.484 1.579 0 1 IDAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1C(=O)C1CC1 95879065 VUTKAQWTPHNSES-IZBJGVDFSA-N 426.444 1.728 0 1 IDAF CO[C@@H]1C=C(CO)[C@@H]2C1=C(COC(=O)CC(C)C)[C@@](O)(OC)O[C@H]2OC(=O)CC(C)C 95914221 IMRTUFADCJFUJY-JCXROGDPSA-N 442.505 1.674 0 1 IDAF biogenic,in-vitro Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N(C)C)[C@@H](O)[C@@H]1O 169729069 ASXINKHQNHEIHN-XMDUPGNXSA-N 446.895 1.108 0 1 IDAF C[C@@H](c1ccccc1)N(CCO)c1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205039352 CNFLPKDJDPEISO-MFVBVHDHSA-N 448.487 1.439 0 1 IDAF COC1=C(C)C(=O)O/C1=C1/O[C@@H]2CCCN3[C@H]([C@@H]4C[C@H](C)C(=O)O4)C[C@@H](O)[C@H]3[C@H]2[C@@H]1C 238736057 PVVXZVZMHFPXJR-IJFFTIOTSA-N 433.501 1.876 0 1 IDAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(O)nc(N)nc5[nH]4)nc3n2)cn1 587130698 OGQMBAMOWPWDSZ-UHFFFAOYSA-N 441.406 1.685 0 1 IDAF CCS(=O)(=O)N1CCN(C[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)CC1 1772593452 LLCNZVPYOMHYCZ-WKILWMFISA-N 431.566 1.847 0 1 IDAF O=C(NCc1ccc(F)cc1)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1 101713178 KHKHLZIMBGKYBF-UHFFFAOYSA-N 429.492 1.793 0 3 IDAF O=C(C[C@@H]1C/C=C/CCC(=O)OC[C@@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1 6864276 WNPFHQROIUCMLR-NBHSMAFESA-N 428.529 1.987 0 1 IDAF CN(C)CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1 22926918 GQZAQTUBBVMTCU-JENIJYKNSA-N 429.030 1.822 0 1 IDAF biogenic Nc1nc(N)c(CCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)c(O)n1 40619799 VIDBFPRINLZXJK-ZDUSSCGKSA-N 425.486 1.444 0 1 IDAF CC(C)N1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C(=O)C1 95584628 UGELPIJYNZMNGL-ICSRJNTNSA-N 438.484 1.884 0 1 IDAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95730166 VSGSOHISLZISDI-KUGNCMFCSA-N 440.562 1.593 0 1 IDAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1 95889505 HOWCPYZGABXTMR-XCRHUMRWSA-N 444.513 1.912 0 1 IDAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)NCP(=O)(O)O 145974346 XWELLMORAXLSNJ-JTQLQIEISA-N 425.403 1.681 0 1 IDAF CC(C)NC(=O)N(C)CCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O 169710982 VNQXIAZJKCYMLT-UHFFFAOYSA-N 437.500 1.930 0 1 IDAF CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4F)COC5=O)CC3)C2=O)COC1=O 206836636 ZJJNASGFJMHSMG-SFHVURJKSA-N 444.459 1.675 0 1 IDAF COc1ccc(C(=O)C2CCN(CC(=O)NCc3nc(=O)c4c([nH]3)CCCC4)CC2)cc1 208814839 UTGVEYXWHNPJKF-UHFFFAOYSA-N 438.528 1.868 0 1 IDAF NCCCNCCCCNCCCN(O)CCCNC(=O)Cc1cc2c(O)cccc2[nH]1 238745172 FQQIXOWHLKPAPI-UHFFFAOYSA-N 448.612 1.312 0 1 IDAF Cc1c(C(=O)N2CCN([C@H]3C[C@@H]3C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857612655 QNPWKYZBGXJJRZ-ZFWWWQNUSA-N 435.410 1.225 0 1 IDAF NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Br 1857621330 PRYBEVSATZDKFU-UHFFFAOYSA-N 431.333 1.970 0 1 IDAF Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([N@]3CC3(C)C)[N@]3CC3(C)C)O2)c(=O)nc1O 1857626742 GBGGASNAWLREPF-XQXPZKBYSA-N 428.426 1.219 0 1 IDAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](C)O 4612069 FTAGNRKFGFLJEF-YYWHXJBOSA-N 426.513 1.921 0 1 IDAF NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 26269777 WSXHOLKYRDDXDX-VIOKTNGOSA-N 433.508 1.720 0 1 IDAF NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)/C=C/c2ccncc2)CC1 26276204 SATIYHPZCIYHKY-ROUKRRSUSA-N 434.496 1.115 0 1 IDAF COCCNc1ncc(C(=O)NCCNC(C)=O)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144896 CCOPVAXZKBMAIA-UHFFFAOYSA-N 447.492 1.094 0 1 IDAF O=C1CN([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)C(=O)c2ccccc2N1 82235522 KKIWACQVLDLLRV-LAUBAEHRSA-N 426.517 1.254 0 1 IDAF COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(C5=CCCC5)c4=O)[C@@H]2N3)c1 95661567 WOCPKUFSPJRQAD-SCPDWHHUSA-N 435.524 1.992 0 1 IDAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCc1ccncn1 95675713 MOYKFZGAGJCWIL-KYJSFNMBSA-N 433.415 1.267 0 1 IDAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NC1CCCCC1 95677919 VZTWMEPVNSFWIB-NZSAHSFTSA-N 426.510 1.628 0 1 IDAF Cc1nc(N2CCc3c(ccc(O)c3C=O)C2)sc1C(=O)NCCN1CCOCC1 221062651 OBAUVFWYANDWCX-UHFFFAOYSA-N 430.530 1.594 0 1 IDAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@@H](C)O)cc1 586934602 HOZSTIUMQGIGNG-HWPZZCPQSA-N 441.487 1.219 0 1 IDAF Cn1cc(S(N)(=O)=O)cc1[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604897 AAIHWFMCJPNQCT-OXQOHEQNSA-N 444.421 1.320 0 1 IDAF COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N2CCNCC2)cc1 1857656406 RTOGLBGALXDBQH-UHFFFAOYSA-N 437.949 1.915 0 1 IDAF O=C(O)[C@H]1NCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 1857747428 LESMCOVUWUMJBU-NJYVYQBISA-N 447.491 1.861 0 1 IDAF COc1cc2c(c(OC)c1O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](CO)[C@@H](CO)O2 2356512101 UTXAUBXUPVHDBH-NXOUGTEYSA-N 436.457 1.929 0 1 IDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCCN4CCN 13862721 ZDQVVAGNVBWPOM-DEOSSOPVSA-N 448.479 1.237 0 1 IDAF NCCN(CCO)CCOC(=O)[C@@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 82085241 JKEAZVDLRGUKBS-SFHVURJKSA-N 447.561 1.288 0 1 IDAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(S(C)(=O)=O)C3)cc1 95579256 SEKIFRCYOFMYMZ-UHFFFAOYSA-N 446.533 1.397 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccccc3F)O[C@H]2CO)cc1 95676435 HGNKQCISEGSFPB-QMMLZNLJSA-N 448.516 1.803 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)S(C)(=O)=O 95730238 YKXPYIASKYVMCP-YZVOILCLSA-N 437.562 1.760 0 1 IDAF COc1ccc(/C=c2\s/c(=C3\C(=O)Nc4cc(F)ccc43)n(CCN(C)C)c2=O)cc1 102903215 UGKUGIPJUVDELC-PCZWAXSUSA-N 439.512 1.599 0 1 IDAF O=C(O)C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1 205033344 MVMGVCIEQHRGIP-QVTJDRNWSA-N 448.443 1.507 0 1 IDAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cnncc2[nH]1 586935814 JBROFGLVZHOTPQ-GFCCVEGCSA-N 429.911 1.461 0 1 IDAF COC(=O)C1=C2CCCN2C(=O)C[C@]12N[C@@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962642401 ZPYQNLYHDDCHNY-BFUOFWGJSA-N 440.374 1.833 0 1 IDAF COC(=O)C1=C2CCCN2C(=O)C[C@@]12N[C@@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962642404 ZPYQNLYHDDCHNY-YJYMSZOUSA-N 440.374 1.833 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356288301 AHEVTKVNQUONTD-AMUINCDKSA-N 433.455 1.442 0 1 IDAF Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3N3CCCCC3)n2C)n(C)c1=O 6530476 RUXAVZBLCDLAAO-UHFFFAOYSA-N 442.545 1.692 0 3 IDAF C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(CCl)[C@@H]2[C@@H]2OC(=O)[C@@H](CC(C)C)[C@H]12 13437451 WYZJBFDJUPUJOF-LECZJSBTSA-N 442.936 1.577 0 1 IDAF biogenic OC[C@@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 36272529 STBHGUDBFRVICM-FDSZKQNJSA-N 433.468 1.639 0 1 IDAF COc1cc(-c2cc(=O)c3c(O)c([C@H]4O[C@H](C)C(=O)[C@H](O)[C@@H]4O)c(O)cc3o2)ccc1O 59734308 ZXKDFTZACWMRCV-JKLRFAHPSA-N 444.392 1.336 0 1 IDAF COc1ccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccccn3)O[C@@H]2CO)cc1 95906751 COYRZIMCDQBJMO-VAMGGRTRSA-N 426.473 1.603 0 1 IDAF CC(C)C[C@@H]1CO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21 96927642 ALUCCWDRSYBWPS-PBHICJAKSA-N 447.438 1.989 0 1 IDAF COc1cc(-c2oc3cc([C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)ccc1O 2356536438 VPNOLKBQGMQPBN-RXVRVUKPSA-N 446.408 1.128 0 1 IDAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1cc(COc2ccccc2)nn1)c1cccs1 2356874726 YYPVHPCFJSCTHO-RWQQGDIJSA-N 448.526 1.604 0 1 IDAF CC(=O)N1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc4c(c3)NC(=O)CS4)C2)CC1 203474564 YSGPWJXCIPPALY-INIZCTEOSA-N 430.530 1.274 0 3 IDAF C[C@H](NC(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1)C(=O)N1CCCC1 13528051 ANENFRCTCIKTMD-PXNSSMCTSA-N 440.544 1.654 0 1 IDAF CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NCCCc1c[nH]cn1 26650497 DMSZEIAGVMRLLY-PCCBWWKXSA-N 444.642 1.712 0 1 IDAF CC(=O)N[C@@H]1CSc2ccccc2N(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O 43070439 QLKLGTIRZOUONU-MRXNPFEDSA-N 425.514 1.230 0 1 IDAF CCCSc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 84707059 JHFRYHFNCUXAMW-NVQRDWNXSA-N 431.518 1.552 0 1 IDAF CC(=O)O[C@H](C)[C@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](OC(=O)c3ccccc3O)[C@H]12 85941773 GCEGBPGJRGEBFU-NAMNCCRJSA-N 435.473 1.258 0 1 IDAF biogenic O=C(Cc1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95797237 OJCJNUJOIVBJQI-SQGPQFPESA-N 430.302 1.584 0 1 IDAF CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1 95901145 MERMYLQIPPHSCV-FDGCKHTNSA-N 432.517 1.962 0 1 IDAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 95906121 ZWAFIMYTTPUBSA-ZCNNSNEGSA-N 430.480 2.000 0 1 IDAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@H](N)Cc1ccc(O)cc1 96300988 GHFRSFJFEXFNGH-YADHBBJMSA-N 442.560 1.167 0 1 IDAF COC(=O)/C(=C/c1ccc(OC)c(OC)c1)Cn1nnn(-c2ccc(OC)cc2)c1=O 98082580 BPZZAQWSRBTLFP-RVDMUPIBSA-N 426.429 1.711 0 1 IDAF COCCOC(=O)N1C[C@@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 101865367 PXHQLWSMGMBSLP-SUMWQHHRSA-N 440.909 1.818 0 1 IDAF NC(=O)c1cc(N2CCO[C@H](C(N)=O)C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142607143 WYPZZPOOMZPAJM-SFHVURJKSA-N 437.431 1.864 0 1 IDAF Cc1ccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3C[C@@]2(C)C(F)(F)F)cn1 210858188 KZQPTROOFWGLSN-AVYPCKFXSA-N 449.433 1.948 0 1 IDAF 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]2CCC[C@@H](O)[C@@H]2[C@H]1O 255271738 UNNQTIRTVUTBDY-USCYAWTJSA-N 431.529 1.555 0 1 IDAF CC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)/C=C/c3cccc(F)c3)[C@@H](O)[C@H](O)[C@H]2O)cc1 299863295 KUOVVTSZUQCFEQ-XLWWBJCMSA-N 446.427 1.471 0 1 IDAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21N[C@H](N)N(C2COC2)C1=O 1772654684 JACSASPXJFGPIW-FOCMDNRUSA-N 436.350 1.849 0 1 IDAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@H](NCC2CCOCC2)C[C@H]1O 2356287049 CAKIDGVOKWZRLC-MYDTUXCISA-N 427.545 1.972 0 1 IDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ccncc4F)[C@H](O)[C@H]3O2)cc1 2356289327 TWVGJQOHUXNWEX-YCSIXTNKSA-N 445.491 1.311 0 1 IDAF COC(=O)N1c2ccccc2[C@]23CCN4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@@H]43 2356504809 GMLJERYGIGLLSG-HIJBDXOZSA-N 428.485 1.177 0 1 IDAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)N(C)Cc4ccccc4)[C@@H]32)cc1 2356809048 ANBQRRYNFNYTSW-HGJUEJDCSA-N 441.553 1.527 0 1 IDAF CN(C)c1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4ccccc4)[C@H]32)cc1 2356831281 JNTXAUCTHWLVEB-YMQHIKHWSA-N 440.569 1.242 0 1 IDAF COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CC[C@@H](O)C2)C1 13832127 LHUIHXOQXLITOP-LSDHHAIUSA-N 430.332 1.882 0 1 IDAF CN(CCCCCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O 26742178 WGDVOLIGUAONLT-UHFFFAOYSA-N 425.355 1.949 0 1 IDAF COc1ccc2c([C@@H](N)C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@@H]34)csc2c1 29553725 YORLHZSEDHNXHU-LBTNJELSSA-N 433.511 1.668 0 1 IDAF COc1cc(CN(C)CCCN2CCCC2)ccc1OC[C@H](O)CN1CCC(O)CC1 39394782 IYHVQNFIJWCYMB-JOCHJYFZSA-N 435.609 1.809 0 1 IDAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O 82237080 XNGYYCBLBAWUFU-GOSISDBHSA-N 436.940 1.742 0 1 IDAF CC(=O)O[C@H]1C(COC(=O)c2ccccc2)=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 85881196 DNKKICSBPVSNIP-BURNTYAHSA-N 448.424 1.510 0 1 IDAF in-man O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NC1CCCCC1 95677929 VZTWMEPVNSFWIB-QXAKKESOSA-N 426.510 1.628 0 1 IDAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCc2ccccc2C1 95904770 ZYWFDADVHWCCSN-KSEOMHKRSA-N 444.553 1.848 0 1 IDAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccccc3)O[C@H]2CO)c1 95905085 TZXFQHFDFIIFBI-NRSPTQNISA-N 448.541 1.589 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 95906252 HUPWIOGUXUSQPR-GIVPXCGWSA-N 445.541 1.102 0 1 IDAF O=C(O)CC1(CC(=O)O)C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O 217075636 PWILLFKDNTVBOW-DQMJNTIXSA-N 443.496 1.700 0 1 IDAF Nc1ccc(-c2ccc3nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3c2)cc1N 587218359 GKBPOTNXLDXAIB-GDBMZVCRSA-N 440.460 1.218 0 1 IDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 587226017 RLLIUNRBVRSATK-KSMMKXTCSA-N 444.536 1.056 0 1 IDAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(CN3CCOCC3)cc2[nH]1 587227788 XIXKYQWRGYHMEA-UHFFFAOYSA-N 437.500 1.938 0 1 IDAF O=C(CCN[C@@H]1CNC[C@@H]1O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857576633 HQNSBEYEJIOERV-OCCSQVGLSA-N 444.586 1.316 0 1 IDAF COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NCc3nccn3C)CN(C)C(=O)C2)cc1 2356300431 WMQBFFLMCRIERL-MOPGFXCFSA-N 427.549 1.852 0 1 IDAF CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCN)[C@H](O)C[C@H](O)C=CC=C[C@@H]1CCC[C@@H](O)C1 2356535018 WAEFDBPQINDPOQ-YPSVQUAJSA-N 449.588 1.906 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@H](N)Cc2cc(ccc2OC)C=CNC(=O)[C@@H]([C@H](C)CC)NC1=O 2356751149 KOPFXHQRTXXEKO-KHUAIMJISA-N 444.576 1.727 0 1 IDAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(Cl)cc1)N1C(=O)CN(CCOC)C(=O)[C@@]21C 15941117 SERQJNIBISANIR-BZLDKRAPSA-N 433.892 1.092 0 3 IDAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)CCC(=O)O)C[C@@H]2C(=O)N3)cc1 25209787 VJFHTEGOWUIKHY-LJQANCHMSA-N 437.452 1.832 0 1 IDAF biogenic COC(=O)COC(=O)c1cn2c3c(c(N4CCC(O)CC4)c(F)cc3c1=O)CC[C@@H]2C 28466917 NRSWZCQVWWFZRH-LBPRGKRZSA-N 432.448 1.939 0 1 IDAF CSCO[C@@]1(C)CO[C@](C)(CC(=O)NC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)C1 40802564 MGWWHJRTEXYWAI-YDGZCJQPSA-N 439.534 1.080 0 1 IDAF CC(=O)O[C@@]1(C)[C@@H](COC(=O)c2ccccc2)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@]1(C)F 58581389 DLDVVCXRKRTOST-PLBGURBNSA-N 444.419 1.924 0 1 IDAF O=S(=O)(c1ccc(Nc2nccn3c(-c4cn[nH]c4)cnc23)cc1)N1CCOCC1 72109270 ZFOPWBXSJXQVFA-UHFFFAOYSA-N 425.474 1.884 0 1 IDAF OC[C@H]1O[C@]2(OCc3ccc(Cc4ccc(OC(F)(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O 95554571 ZAJSKJDACDMDIQ-OBKDMQGPSA-N 442.386 1.333 0 1 IDAF CN1CCN(c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)CC1 95577364 WWIORRXZBVZYMW-UHFFFAOYSA-N 425.518 1.681 0 1 IDAF O=C(N[C@@H]1CC[C@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@H]1CO)c1ccncc1 95904936 FCHOUOPLJDFHKN-VSKRKVRLSA-N 438.528 1.459 0 1 IDAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cccnc1 95905237 CPSQSDGHTZCQHA-YTQUADARSA-N 437.493 1.228 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCOC)[C@H]2N1Cc1ccccc1 100141752 BCEBEKSLLYPVAB-AMYAPWGSSA-N 437.540 1.808 0 1 IDAF CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)ccc21 144808828 HATJITVWWVJCLC-UHFFFAOYSA-N 429.502 1.013 0 1 IDAF CCCCCN(Cc1cc(=O)n2ccccc2n1)[C@H]1C(=O)NC(=O)N(CCCC)[C@@H]1N 618015142 URRUIHBGVFSODX-UXHICEINSA-N 428.537 1.692 0 1 IDAF COC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21 1772607274 IGXZOTGJSKGMAP-RHSMWYFYSA-N 430.509 1.218 0 1 IDAF O=C(Nc1cc(Cn2c(=O)nc(O)c3ccccc32)cnc1Br)[C@H]1CCNC1 1772628542 FCGPIOABEISDQI-LBPRGKRZSA-N 444.289 1.856 0 1 IDAF O=C(N[C@@H]1CCN2C(=O)[C@@H]3C[C@H](OCC4CC4)CN3C(=O)[C@@H]12)c1ccc(F)c(Cl)c1 2356388079 QTVMGSCXPGYHNL-HNONPPJISA-N 435.883 1.588 0 1 IDAF O=C1C=C[C@]23CC[C@H](O)C[C@@H]2Oc2ccc(cc23)C=CC(=O)NCCCNCCCCN1 2356568944 HAKVMCMKZIHCOX-JTJYXVOQSA-N 439.556 1.806 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](N)Cc2cc(ccc2OC)C=CNC1=O 2356751145 KOPFXHQRTXXEKO-JUYJLUJKSA-N 444.576 1.727 0 1 IDAF O=C(O)CCC(=O)N1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 13440588 DIVMPFDEIQXDDL-UHFFFAOYSA-N 429.521 1.503 0 1 IDAF O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(Cl)nc(NCCN3CCOCC3)n2)C1 20058976 SHOBWEXDDFLJIT-CABCVRRESA-N 431.928 1.055 0 1 IDAF CC(C)N1C(=O)c2ccccc2[C@@H](NC(=O)[C@H](C)NC(=O)Cc2ccco2)C(=O)N1C 27102466 WGDMUHZKFLSQSQ-IFXJQAMLSA-N 426.473 1.422 0 1 IDAF CC(C)N1C(=O)c2ccccc2[C@@H](NC(=O)[C@H](C)NC(=O)Cc2cccnc2)C(=O)N1C 27105679 RNXGWGGLGUFLER-MGPUTAFESA-N 437.500 1.224 0 1 IDAF Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12 28382298 NJQVZARFMYPNOT-UHFFFAOYSA-N 441.446 1.874 0 1 IDAF in-vitro CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(C(=O)N2CCOCC2)CC1 36143410 NQRXPRNMOSAAAR-UHFFFAOYSA-N 437.562 1.097 0 1 IDAF CC(C)CCNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](N)CC(C)C)C(C)C)C(C)C 36332033 YSOFSRKCAJLYTE-AKHDSKFASA-N 428.618 1.165 0 1 IDAF NS(=O)(=O)Cc1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1 586930912 VMSCCAGCDXWJSK-UHFFFAOYSA-N 436.515 1.039 0 1 IDAF CCCCCN(Cc1cc(=O)n2ccccc2n1)[C@@H]1C(=O)NC(=O)N(CCCC)[C@@H]1N 618015140 URRUIHBGVFSODX-PMACEKPBSA-N 428.537 1.692 0 1 IDAF Cc1cc(C)n(NC(=O)[C@@H]2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)n1 1857561266 SQIXPRUJAUUIMS-CYBMUJFWSA-N 439.925 1.541 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)c3ccco3)CN12)NCc1ccc(F)cc1 2356809634 ARSLJVOYFVTKBZ-RCCFBDPRSA-N 428.464 1.186 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NCc3ccc(OC(F)(F)F)cc3)CN12)NC1CC1 2356809644 ARTLHHTUPSYQJO-LZLYRXPVSA-N 440.466 1.675 0 1 IDAF CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(OC)cc1 61947105 FBJNNPMKAOCJFB-MPWIWIEXSA-N 446.504 1.074 0 3 IDAF COc1cc2nc(N[C@H](C)Cc3ccc(OC)c(S(N)(=O)=O)c3)nc(N)c2cc1OC 13782865 QIIBGPIFAIVPTJ-LLVKDONJSA-N 447.517 1.928 0 1 IDAF CNC(=O)COc1ccccc1OC[C@H](O)CNCCNC(=O)Cc1ccccc1Cl 27181474 HTHKGFHQTSWDSF-QGZVFWFLSA-N 449.935 1.153 0 1 IDAF CC(C)C[C@H](O[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@H](O)N[C@@H](C)C(=O)O 40519944 DRXAGSJUEHKPAC-BPUTZDHNSA-N 432.410 1.868 0 1 IDAF NCC(=O)N1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1 58574928 ODSGBOBNCVJRCZ-UHFFFAOYSA-N 447.543 1.890 0 1 IDAF CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1 82065722 ULQSQTKRINEJEW-FCJQBXHQSA-N 444.557 1.907 0 1 IDAF Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1 95835314 ADWJBSWPWOPVMW-PTSWNOGYSA-N 443.548 1.763 0 1 IDAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)O)O[C@H](CO)[C@H]2O3)cc1 95900393 IEHAYHWJNYCLRG-IBRSFNOQSA-N 449.481 1.965 0 1 IDAF O=C(O)c1cn(C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 169353833 YWTOAAYJPLZUTO-LJQANCHMSA-N 433.419 1.071 0 1 IDAF Cc1ccc([C@]2(CCn3cncn3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963216385 CBVRHLASKPIDCW-SFYKDHMMSA-N 431.500 1.401 0 1 IDAF NCCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15967796 AHNLLIJEOSSECX-MOPGFXCFSA-N 438.484 1.172 0 1 IDAF biogenic Nc1nc(N)c2c(n1)NC[C@H]2CCCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 27636942 AASSZQHMPNYSRW-ZIAGYGMSSA-N 442.476 1.221 0 1 IDAF Cc1cccc2c1O[P@@](=O)(OC[C@@H]1C[C@@H](O)[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29391388 LILMKTKATZAEQA-XXMJOPRJSA-N 434.345 1.810 0 1 IDAF Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)C[C@@H](O)CC2 64453610 ZNOMCTSKVJJIMN-IBGZPJMESA-N 448.571 1.500 0 1 IDAF CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCN(C)CC2)cs1 82069135 YOYVVULWWJCOLY-LJQANCHMSA-N 443.617 1.800 0 1 IDAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C 82235959 UUOYVSSYHHJKLW-IEBWSBKVSA-N 430.549 1.785 0 1 IDAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 85935357 NUFNGCDVYZKSKE-YVYMWRONSA-N 446.408 1.086 0 1 IDAF in-man C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1cccnc1 95818647 QSHHTQCGWZKCKD-BBTUJRGHSA-N 430.553 1.330 0 1 IDAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cccnc3)O[C@@H](CO)[C@@H]1O2 95901625 HQZJCXNXJWTAKA-LUFCQUEKSA-N 441.484 1.367 0 1 IDAF O=c1cccc2n1C[C@@H]1C[C@@H]2CN(c2nc(Cl)nc(NCCN3CCOCC3)n2)C1 100892294 SHOBWEXDDFLJIT-HUUCEWRRSA-N 431.928 1.055 0 1 IDAF Cc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NC[C@H]3CC[C@H](N)CC3)c2=O)cc1 261191828 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448.556 1.025 0 1 IDAF O=C(Cn1cnc2c(NC(=O)OCc3ccccc3)ncnc21)NCCN1CCOCC1 36389493 WMOULZFOSNUPQO-UHFFFAOYSA-N 439.476 1.023 0 3 IDAF Cn1c(=O)c2c(nc3n2CCCN3CCOC(=O)Nc2cccc(Cl)c2)n(C)c1=O 28872483 GMUUETYFDQWANI-UHFFFAOYSA-N 432.868 1.546 0 1 IDAF Cn1cc([C@@H]2C=NC=N2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O 49794073 CSAUVQDMXRETMK-INIZCTEOSA-N 434.460 1.446 0 1 IDAF CC(=O)O[C@@H]1C[C@H]([C@]2(C)CO2)Cc2oc(cc2C=O)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]13O[C@H]23 60044794 IBSBJNRWYFJSMO-DEDXQYJCSA-N 432.425 1.658 0 1 IDAF biogenic C[C@H]1O[C@H](OC2=Cc3oc(-c4ccc(O)cc4)c(O)c(=O)c3[C@H](O)C2)[C@H](O)[C@H](O)[C@H]1C 95099458 CPGAEJIULKVHLS-BQWRVRSYSA-N 432.425 1.615 0 1 IDAF biogenic,in-vitro C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)CC)[C@@H](C(=O)Nc2nccs2)[C@@H]1CO 100142189 IHGPLCSFHKSZOT-XOMOWFRGSA-N 428.514 1.877 0 1 IDAF Cc1c(NC(=O)NCCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C 150338609 YVBUSFOMMUZDBT-AHCXZYCDSA-N 435.484 1.413 0 1 IDAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ncc[nH]c-3n2)c1 586944786 VVMIJGQPUUJQTO-UHFFFAOYSA-N 434.909 1.916 0 1 IDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(S(N)(=O)=O)cc12 587841184 QJPUJVHSQGZRNS-RBHXEPJQSA-N 440.294 1.966 0 1 IDAF COc1cccc(CC(=O)N[C@H]2CCC[C@@H](C(=O)N3CCN(C)CC3)CC(=O)N(C)C2)c1 2356298940 LGUANFMWKWVROG-UXHICEINSA-N 444.576 1.145 0 1 IDAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]23C[C@H]([C@@H]4C[C@H](C)C(=O)O4)N4CCCC[C@]1(O)[C@@]42NC(=O)O3 2356428004 TYMLBEBZOQMYSE-YPSZHIGDSA-N 448.516 1.320 0 1 IDAF CC1(C)C(=O)NCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 61969828 YHPDQGYRHSADBS-HNNXBMFYSA-N 426.439 1.133 0 3 IDAF COC(=O)[C@H]1CCCCN1C(=O)C[C@]1(c2ccc(OC)cc2)CC(=O)N(C2CC2)C1=O 11814924 FTIVMIOZBHYXFE-WZONZLPQSA-N 428.485 1.799 0 1 IDAF CC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H]1CCCCNCCCCCNC1=O)P(=O)(O)O 26575939 RQNKISSEPZPZDA-KZNAEPCWSA-N 448.545 1.449 0 1 IDAF O=C(N[C@]1(CO)NC(=O)c2ncn(Cc3ccccc3)c2NC1=O)OCc1ccccc1 66166313 ABRNNPZUOFSDJX-QFIPXVFZSA-N 435.440 1.228 0 1 IDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nncc(-c4ccccc4)n3)c2)[C@H](O)[C@@H](O)[C@@H]1O 96173920 UWMSQTVMOOHUAP-VOFPXKNKSA-N 443.887 1.298 0 1 IDAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3nc(Cl)c[nH]c-3n2)cc1 586940333 MUBNDKQSYUCPCT-ZDUSSCGKSA-N 434.909 1.908 0 1 IDAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(O)nc(N)nc4[nH]3)cc2)cc1 586944167 GADVPGQYYPKMEJ-UHFFFAOYSA-N 438.469 1.989 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(F)cc(Br)c2[nH]1 587223933 XIXDEDJAFDQMNR-RKDXNWHRSA-N 431.218 1.289 0 1 IDAF O=C(O)Cc1cs/c(=N/C(=O)CS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1O 40936097 DFMZDLJCFGHJJM-FMQUCBEESA-N 432.479 1.982 0 1 IDAF CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccnc3)c(=O)c2OC2CCCC2)CC1 66073861 QNBRNFREOQWZAW-UHFFFAOYSA-N 447.561 1.809 0 1 IDAF CC(C)c1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccc(F)cc3)[C@@H](CO)O2)nn1 95906257 SAURXEQFVCKCQE-SZVBFZGTSA-N 426.514 1.818 0 1 IDAF CSc1cc(SC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1 103196910 DLHIFXARXVVRAO-UHFFFAOYSA-N 442.548 1.528 0 1 IDAF COc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)C3=C(SCCS3)C2=O)CC1 103276595 FOYMNECBDDYWHE-CQSZACIVSA-N 435.571 1.239 0 1 IDAF O=C(c1nn([C@@H]2CCCNCC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112938103 VPQOSCCERABQKQ-OAHLLOKOSA-N 430.530 1.624 0 1 IDAF CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)nc1 203852383 LJSVNIIDJZHSGQ-UHFFFAOYSA-N 438.513 1.714 0 1 IDAF COc1ccc([C@@]2(C)NCCc3nc4ccccn4c32)cc1CS(=O)(=O)CC(=O)O 962985606 QGHVKHPJZJXUOU-OAQYLSRUSA-N 429.498 1.752 0 1 IDAF NC(=O)c1c(-c2ccccc2)c(Cl)n2c1CN(C(=O)N[C@@H]1CCS(=O)(=O)C1)CC2 1772651452 PPZNYUKWGFOXEB-CYBMUJFWSA-N 436.921 1.620 0 1 IDAF OC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H](N2CCOCC2)[C@H]1O 2356301354 AZJJGOQOFMAZJT-SBFWRKJZSA-N 448.510 1.788 0 1 IDAF O=C(NCc1ccccc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(Cl)cc3)[C@H]12 2356822037 FRKDWOHCAJRDCN-ZRSRNVLSSA-N 431.945 1.830 0 1 IDAF CN(C)CCN(C)c1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13 28757796 XUTBPBPGPWBCNK-UHFFFAOYSA-N 439.516 1.239 0 1 IDAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NS(C)(=O)=O)[C@@H]2C(=O)N3)c(OC)c1 33862715 JGFXLRMEEMGWIB-PKOBYXMFSA-N 445.497 1.455 0 1 IDAF biogenic COC(=O)NC1CN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1 169700326 NPEZOZSPDRRJFJ-OTVXOJSOSA-N 436.538 1.323 0 1 IDAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(N)CCc2cccnc21 209413608 DIDMYCBKRZYIHV-PGRDOPGGSA-N 427.936 1.601 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)O 587221504 QHZBHCTUPVIARK-HOCLYGCPSA-N 438.440 1.098 0 1 IDAF CCCCCCc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(CCCC(C)C)oc1=O 2356410581 OXWOHKCNKOZLQO-HVJVJISESA-N 442.549 1.920 0 1 IDAF CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO 13656907 PXROWBDJWVFJLL-BSRJHKFKSA-N 432.517 1.938 0 3 IDAF O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ncccn2)CC1 4790153 DSTCQQQVWGMSNT-UHFFFAOYSA-N 448.508 1.422 0 1 IDAF CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(CCCC2CCNCC2)=NO1)C(=O)O 13763452 ZBJVTVQDBOMXKV-MSOLQXFVSA-N 440.541 1.787 0 1 IDAF CC(C)[C@H](NC(=O)C(C)(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1 14947290 NFIKFLKFPBETBR-YJBOKZPZSA-N 438.546 1.360 0 1 IDAF O=C(CCc1ccc(O)cc1)C[C@@H](CCc1ccc(O)cc1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O 31160881 GTGWRSYHHGXYAS-SJSRKZJXSA-N 446.496 1.447 0 1 IDAF CN(C)CCNC(=O)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1 45348952 RYACZBSCHKMRAH-UHFFFAOYSA-N 432.956 1.122 0 1 IDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(C)(C)C 73198303 MIAPTUPYMQWRAF-XYJFISCASA-N 438.594 1.095 0 1 IDAF Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 82166089 XNPUTEFYTNEEPH-PXNSSMCTSA-N 430.549 1.641 0 1 IDAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N[C@@H]3CCS(=O)(=O)C3)c2c1=O 115622674 IYEAQHPXJGNDGA-CYBMUJFWSA-N 429.502 1.217 0 1 IDAF Cc1cccc2nc(CCc3nc(-c4cccs4)cn3C[C@@H](O)CNCCO)nn12 117861863 LJEOZUSZUHSEPM-INIZCTEOSA-N 426.546 1.691 0 1 IDAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](CNCc4ccco4)[C@H]3[C@H](O)[C@H]12 299885718 VWZKFYOLHAYPQG-OAMIZFFRSA-N 449.500 1.427 0 1 IDAF CCCc1c(O)ccc2c1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O[C@H](c3ccccc3)OC[C@H]1O)CC2=O 587490843 YZWYNQHCORGSGS-LBHZJFBASA-N 444.480 1.875 0 1 IDAF Cc1nc2n(c(=O)c1CCN1CCN(c3ncnc4sccc34)CC1)CCC[C@@H]2O 1772644848 BVMHGNCIMARWAI-KRWDZBQOSA-N 426.546 1.748 0 1 IDAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21N[C@@H](N)N(C2COC2)C1=O 1772654685 JACSASPXJFGPIW-QPJMVOKLSA-N 436.350 1.849 0 1 IDAF CO[C@H]1CN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21 1857610097 JNTYAYKBSNBARW-SQPDSBPRSA-N 432.864 1.202 0 1 IDAF Cn1cc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1C(=O)NCC(=O)O 1857643313 TVIMVKJLHCAMJU-UHFFFAOYSA-N 448.071 1.945 0 1 IDAF O=C(c1cccc(F)c1)N1CCN2C(=O)[C@@H]3C[C@H](SCc4ccco4)CN3C(=O)[C@@H]2C1 4277736 FZDKNDSZBUVUDA-FHWLQOOXSA-N 443.500 1.988 0 1 IDAF biogenic CCCC(=O)N1Cc2ccc(O)cc2C[C@@H]1C(=O)NCCCNCCCCNCCCN 13606822 NNECBHVUDIYMHT-JOCHJYFZSA-N 447.624 1.260 0 1 IDAF O=C1O/C(=C\Cn2c(=O)[nH]c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 72173438 ITGJVFFZQYXZFE-BOPFTXTBSA-N 449.419 1.311 0 1 IDAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C1 82193612 YEJFJUGXVGNWBI-DYXWJJEUSA-N 437.500 1.014 0 1 IDAF COC(=O)Cn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@H](C)N2 82207061 UQBMJOHVEUHHAT-JTQLQIEISA-N 428.367 1.508 0 1 IDAF COC(=O)c1ccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)[C@@H](C)CN3)cc1 82211604 SXSYUUWVOBZNAM-AWEZNQCLSA-N 441.488 1.018 0 1 IDAF O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1 95904987 JNONLCCNEAGFBN-HOJAQTOUSA-N 433.530 1.017 0 1 IDAF CNC(=O)c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(OC[C@@H](O)[C@H](O)CO)ccc1C3=O 116889290 VBTQDOZLKXFXOA-RTBURBONSA-N 438.480 1.491 0 1 IDAF NCCCCNCCCNCCCN(O)CCCNC(=O)Cc1cc2ccccc2[nH]1 238743310 MFKGCXPMMXYWML-UHFFFAOYSA-N 432.613 1.606 0 1 IDAF CCCc1nn(C)c2nnc(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)nc12 299867309 QDCZQQGALKMLMF-UHFFFAOYSA-N 445.549 1.370 0 1 IDAF CCN1C[C@@]2(OC)CCC[C@]34[C@H]1[C@](O)([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 2356572877 RKBFEMRBRGHDEZ-FISWYQDGSA-N 437.577 1.053 0 1 IDAF NCC(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1 4236055 SSHBOFJZIXDIRH-KRWDZBQOSA-N 432.402 1.936 0 1 IDAF biogenic CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NCCCO)cn2)CC1 13818462 SCHNEPPHLKCSQL-UHFFFAOYSA-N 426.521 1.372 0 1 IDAF O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C1CCCCC1 25435706 DRGFJMDFCKFJKE-PMACEKPBSA-N 440.544 1.315 0 1 IDAF biogenic O=C(O)c1nn(-c2ccc(I)c(C(F)(F)F)c2)c(=O)[nH]c1=O 27979673 HJBZCOOOPVDGLU-UHFFFAOYSA-N 427.076 1.242 0 1 IDAF OC[C@H]1O[C@@H](n2c(NC3CC3)nc3nc4cc(Cl)c(Cl)cc4nc32)[C@H](O)[C@@H]1O 49089804 CAAXSURGVUSOQH-BRXULGCHSA-N 426.260 1.472 0 1 IDAF CO[C@@H]1[C@@H](OC)N(S(=O)(=O)c2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1 73310636 JPWRACGMDARUHY-HZPDHXFCSA-N 426.472 1.447 0 1 IDAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)OCCN(CCN)CCO)C3)co2)cc1 82069326 JMBFRPGZDSMUEQ-IBGZPJMESA-N 444.532 1.298 0 1 IDAF COc1ccc(-c2cc(=O)c3c(OC)cc(O)c([C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)c3o2)cc1 85967003 PQCAXFPJKNFIDX-UFXYHOBASA-N 444.436 1.725 0 1 IDAF biogenic O=C1CC[C@H](CN[C@@H](Cc2ccccc2)C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)N1 95556755 BNZPVFLWMDGDAP-UXHICEINSA-N 431.496 1.855 0 1 IDAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CC5)C[C@H]34)cc2)cc1 95871397 PTYAVYBDDKQKHH-AKFKNWHVSA-N 447.535 1.963 0 1 IDAF COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccccn3)O[C@@H]2CO)c1 95906184 VIJXAPQWZHATHO-HSALFYBXSA-N 428.489 1.827 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3nccs3)N(C(=O)CC)[C@@H]21 100142191 IHGPLCSFHKSZOT-GLVDBCNPSA-N 428.514 1.877 0 1 IDAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1 139488010 LRFMLEVOFMOWPS-MRXNPFEDSA-N 440.529 1.445 0 1 IDAF O=C1c2ccccc2[C@@]2(c3cccc(O)c31)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963208953 UZKSOJVXHWOUMM-DPOKWSEZSA-N 440.459 1.710 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)NC3CCCCC3)[C@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356525000 SUHVVTKOKHNOPM-GVMRPCBKSA-N 449.523 1.750 0 1 IDAF COc1cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(OC)c1 8828470 WCXFKGAZGVQTNA-UHFFFAOYSA-N 433.486 1.896 0 3 IDAF CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 4381720 FBMWHYLEFWSVCX-ZJOUEHCJSA-N 426.517 1.800 0 1 IDAF CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)c1nccc2ccccc12 27330378 QXMOZKBLCRFIAZ-ZWKOTPCHSA-N 426.517 1.979 0 1 IDAF CCOC(=O)COc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1 40391328 RPHVNTQBEDVAPK-MRXNPFEDSA-N 439.442 1.378 0 1 IDAF CC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1 43010176 MGYBOXKIBLAENN-UHFFFAOYSA-N 426.458 1.478 0 1 IDAF Cc1ncccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1 71294947 CCTJPVSDIZDFJW-UHFFFAOYSA-N 425.551 1.761 0 1 IDAF CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O 82166297 XQULVSWHXSBLSF-QFBILLFUSA-N 448.589 1.348 0 1 IDAF COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCO)c1 82209593 URRLDINJWVVFNC-UYAOXDASSA-N 434.533 1.992 0 1 IDAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95709501 AVRAEXJKRPVVHI-XFQAVAEZSA-N 447.557 1.996 0 1 IDAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2 95732569 YMXRISRBAYOBDY-AGICPTHUSA-N 439.516 1.897 0 1 IDAF COc1cccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccccn3)O[C@@H]2CO)c1 95906305 YIDBDOPNZLFRGO-SLFFLAALSA-N 426.473 1.603 0 1 IDAF COC(=O)CC[C@@H]1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O 103283047 FDVLUKPNSKFDIR-CQSZACIVSA-N 446.481 1.513 0 1 IDAF Cc1c(Cc2ccc3c(c2)OCCO3)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1CCC2 206115170 AEYHDWSUFFVKLS-RXFVIIJJSA-N 442.508 1.361 0 1 IDAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)CCc2ccncc21 209412019 BEFTXBRXNNTEGL-UGKGYDQZSA-N 428.920 1.635 0 1 IDAF CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2CCC(c3cc[nH]n3)CC2)C1 261158012 QHCZHRORCZCLJR-GASCZTMLSA-N 430.538 1.362 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Cl)cc(Br)c2[nH]1 587218109 GXUWLGOTKFUSSX-IUCAKERBSA-N 447.673 1.803 0 1 IDAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(c3ccccc3)CC2)C1=O 653708018 KABDUBCLDIGZHS-OFNKIYASSA-N 426.492 1.776 0 1 IDAF COc1ccc(C=CC(=O)O[C@H](C(=O)O)[C@@](O)(Cc2ccc(O)cc2)C(=O)O)cc1OC 2356421774 SQGQTKZMNQBRTK-KNQAVFIVSA-N 446.408 1.477 0 1 IDAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)CC(=O)N2 756145 FVCDJHXWORNZOX-JOCHJYFZSA-N 442.560 1.787 0 1 IDAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)[C@H]3CCCN3)C[C@H]12 25208118 DYJCEFNZENVVTF-RTBURBONSA-N 448.479 1.439 0 1 IDAF biogenic N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1 26571705 OQBGESKCQRRAQW-AWEZNQCLSA-N 429.527 1.660 0 1 IDAF Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@H]1O)OC2 40460586 DBYXXPDVBXGZQA-RMBHEVAPSA-N 428.309 1.366 0 1 IDAF CC[C@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82235406 CPBJYRIUHKJTFE-YYWHXJBOSA-N 444.576 1.969 0 1 IDAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1CC1CC1)N1CCCCC1 95879965 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O=C(N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12)N1CCOCC1 2356812446 BJOQXDYPURWRDT-WJFTUGDTSA-N 429.452 1.271 0 1 IDAF COc1ccc(S(=O)(=O)N2CCc3c(OC)ccc(OC)c3C2)cc1N1CCNCC1 27649462 MPGFDYQJKBKVLD-UHFFFAOYSA-N 447.557 1.869 0 1 IDAF COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)ccc1O 85964354 CLAWMDIRFKUSBX-OGSWCDHWSA-O 447.416 1.713 0 1 IDAF in-man C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(S(C)(=O)=O)cc3)c3c(N)ncnc32)C1 95577981 QHKLHJDJTVHTPJ-CQSZACIVSA-N 426.502 1.829 0 1 IDAF O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NC1CCCCC1 95903707 CTMADEHYZBTCJM-NZSAHSFTSA-N 428.526 1.852 0 1 IDAF O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5ccc(Cl)cc5)nc-4c(O)n32)[C@H](O)O1 101030979 UNMDHVZEFHWXPC-PJSUUKDQSA-N 428.832 1.646 0 1 IDAF N#Cc1ccc(CN2C[C@H]3CN(CCNS(=O)(=O)Cc4ccccc4)C[C@@H](C2)O3)cc1 142272909 OOPOYODXWVTCHK-ZRZAMGCNSA-N 440.569 1.563 0 1 IDAF Nc1ncnc2c1nc(SC1CCCCC1)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 169328023 WRGSHJNSAKZHEN-SDBHATRESA-N 443.422 1.607 0 1 IDAF C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CC)nc3OC)c3ncn(C)c3n2)C[C@H]1F 473135449 PSPIKBBNOVUACC-VXGBXAGGSA-N 429.460 1.161 0 1 IDAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(N)c(N)cc4[nH]3)CC2)CC1 586956184 YTNBMFNGCKUWJA-UHFFFAOYSA-N 435.554 1.040 0 1 IDAF Cc1cc(Cl)c(O)c2c(=O)c3cc(Cl)n([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c3oc12 2356692656 GJZWQCRFWFXIHE-OBUYBAQCSA-N 446.239 1.041 0 1 IDAF COC(=O)[C@@H]1CO[C@H](C)[C@@H]2CN3CC[C@]4(C(=O)Nc5cc(OC)c(OC)cc54)[C@@H]3C[C@H]12 14919999 RZTBBIIHQWIBBU-YUTAXIEXSA-N 430.501 1.812 0 1 IDAF biogenic O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3cccn3)ccnc12 34821152 ALAIGYZVBQKMMK-UHFFFAOYSA-N 428.452 1.916 0 1 IDAF C[n+]1ccc(N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)cc1 40719072 PDUYZADPPVNWNK-PDOICOKGSA-O 441.533 1.296 0 1 IDAF COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc2occ(-c3ccccc3)c(=O)c2c1O 59728980 DAPATAKSYUBCLS-LJYIKONFSA-N 430.409 1.381 0 1 IDAF CCCCC[C@H](CC(=O)NO)C(=O)N1NCCC[C@@H]1C(=O)N[C@H](CC(C)C)C(C)=O 85641044 DILZZJSTCKLTDC-KZNAEPCWSA-N 426.558 1.694 0 1 IDAF biogenic Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1 95675708 LEDFMEUSPBTDMF-KZNAEPCWSA-N 431.493 1.465 0 1 IDAF COCC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95730280 AMHLQJBMVIBTQJ-TWOQFEAHSA-N 431.533 1.974 0 1 IDAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95854786 YPTDOJABTLFXTA-WHSLLNHNSA-N 447.557 1.927 0 1 IDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@H]1O2 95899326 PGDUKXTXADRZMV-IRLNJFMJSA-N 431.533 1.630 0 1 IDAF COc1cccc(C(=O)[C@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c1 110672079 CIPHQRJOEIFHFY-SFTDATJTSA-N 437.496 1.764 0 1 IDAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCNC(=O)C3)cc2F)cn1 212135792 QXPFTTUGRVJZSS-UHFFFAOYSA-N 427.461 1.652 0 1 IDAF COc1cccc(-c2cnc3ncnc(NCC(P(=O)(O)O)P(=O)(O)O)c3c2)c1 299834692 VEQJWCFDGSJIKY-UHFFFAOYSA-N 440.289 1.794 0 1 IDAF Cc1cc(Br)cc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c12 587219024 NCWDMBOOACWCPQ-VHSXEESVSA-N 427.255 1.458 0 1 IDAF Cc1c(C(=O)N2C[C@@H]3CCC[C@H](C2)N3CC(F)(F)F)cnn1-c1nc(=O)c2cccn2[nH]1 1857586090 PTPMYLZIASBTOF-OKILXGFUSA-N 449.437 1.758 0 1 IDAF CO[C@H](C(=O)O[C@@H](C)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc2ccccc12 1857652007 ARAUAPYQZOJCJZ-LIRRHRJNSA-N 436.468 1.906 0 1 IDAF C[C@H](NC(=O)C(=O)NCc1ccc2c(c1)OCO2)[C@H](c1cccs1)N1CCN(C)CC1 20287695 CPXBKHIMAADPIT-MGPUTAFESA-N 444.557 1.586 0 1 IDAF Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2C(C)C 137078640 PYLXXPJXPHUENG-LBPRGKRZSA-N 447.517 1.022 0 1 IDAF COc1ccc(-c2coc3cc(OC)c([C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3c2=O)cc1 238770854 MUVXOBQROCNFJU-FXPGJYMVSA-N 444.436 1.725 0 1 IDAF Nc1c(S(=O)(=O)O)cc2c3c(cccc13)C(=O)N(c1ccc(O)c(C(=O)O)c1)C2=O 263614916 YJRPOOSSHYJYMO-UHFFFAOYSA-N 428.378 1.873 0 1 IDAF in-vitro Cc1ccc2c3c(cc(-c4nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]4)nc13)-c1ccccc1C2=O 587096368 ISKSRKLSORWRPR-SXSPYAJSSA-N 431.448 1.892 0 1 IDAF CC[C@H](O)[C@@H]1CCC[C@@]23C=C[C@@H](C=C4OC(=C5OC(=O)C(CO)=C5OC)[C@H](CO)[C@@H]42)CN13 2356295500 ZXTMCIYOKKLKDY-BTLZGURLSA-N 445.512 1.350 0 1 IDAF CC(=O)O[C@@H]1C(COC(=O)c2ccccc2)=C[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1O 2356751088 IRBCYJQRXUJTSO-DOIPELPJSA-N 426.421 1.663 0 1 IDAF COc1ccc2c(c1)CCC[C@@]21NC(=O)N(CC(=O)NC(=O)NCc2ccccc2)C1=O 2634724 UBYHJMSWRLTVRC-HSZRJFAPSA-N 436.468 1.805 0 3 IDAF CC(C)(C)OC(=O)NCC(=O)N[C@@H]1CC=CC[C@H]1NC(=O)CNC(=O)OC(C)(C)C 5714113 GPTOSRIQHNHSKW-ZIAGYGMSSA-N 426.514 1.355 0 1 IDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccccn4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45335712 CQCPCQSVBVILAS-FTWQHDNSSA-N 449.916 1.359 0 1 IDAF NC(=O)c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 49055586 OXBQZESNSKDCDS-UHFFFAOYSA-N 441.423 1.101 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(C(C)C)nn3)O[C@H]2CO)cc1 95677045 BQBXUVFZTSPBJE-POAQFYNOSA-N 438.550 1.687 0 1 IDAF CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3Cc3cccc(F)c3)O2)CC1 95887276 UZQWVSGPDQQYNK-YSFYHYPLSA-N 435.540 1.099 0 1 IDAF O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 95904983 JNONLCCNEAGFBN-MISYRCLQSA-N 433.530 1.017 0 1 IDAF CCN(CC)C(=O)c1cnn(C)c1C(=O)Nc1ccc2nc(N3CC[C@@H](OC)C3)nn2c1 204939490 BMCOZCUUXBUXQI-OAHLLOKOSA-N 440.508 1.422 0 1 IDAF O=C1[C@@H]2Cc3nc[nH]c3[C@]3(CCNc4cccc(Br)c43)N2C(=O)[C@@H]2CCCN12 963204639 MVSICBOMKCWDHW-AUSJPIAWSA-N 442.317 1.989 0 1 IDAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CC[C@H](O)C3)[C@H](O)CC[C@H]2[C@@]1(C)CO 2356416133 JRQUGSFVUGYTDM-XETSRNHHSA-N 426.554 1.270 0 1 IDAF COc1cc(OC)cc(C(=O)NCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1 198622308 SWVXEIFUPORKHU-UHFFFAOYSA-N 438.528 1.862 0 3 IDAF NC1=[N+](Cc2ccccc2)C[C@H]2C(=C3CCCC[C@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N1 203471245 UFEJVKLWKVEDDM-RTWAWAEBSA-O 443.531 1.855 0 3 IDAF CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)[C@@H](Sc3ccccn3)S(=O)(=O)[C@@H]12 27321843 NEVRLIGKDQEOBP-QRTARXTBSA-N 426.516 1.727 0 1 IDAF COc1ccc(O[C@@H]2[C@H](CNC(C)=O)O[C@@H](OC)[C@H](O)[C@H]2OCc2ccccc2)cc1 29477848 GVRPTAVOBUGLIX-VJFDXUIRSA-N 431.485 1.896 0 1 IDAF C[C@H](NC(=O)[C@H]1C[C@H](OCc2ccc(F)cc2)CCN1C(=O)c1cccn1C)C(N)=O 33899209 DAMBGOOGQUBNEL-POZUXBRTSA-N 430.480 1.344 0 1 IDAF biogenic CN[C@@H]1CN2[C@@H](Cc3ccc(OC)cc3)[C@@H](O)[C@H]3C[C@@]2(CC[C@@H]3OP(=O)(O)O)C1 40682498 CIISYBZFZSWZLX-KKMIJOEASA-N 426.450 1.291 0 1 IDAF investigational CN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@H]2CCC[C@H]21 53669760 SMXWPOKKMNAICH-CMPLNLGQSA-N 440.503 1.024 0 1 IDAF CCOc1ccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)[C@H](C)CN3)cc1 82211580 GTIPLDBWFRUBTJ-OAHLLOKOSA-N 427.505 1.630 0 1 IDAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 95885787 LZQGVEXIXHQQRN-OGNFBWPZSA-N 449.504 1.473 0 1 IDAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1 95900397 FIBNIYVZMCRVDE-FZDNCAFZSA-N 446.525 1.960 0 1 IDAF CCCCN1C(=O)NC(=O)[C@@H](N(Cc2ccco2)C(=O)CCc2nc(CCC)no2)[C@H]1N 214239860 OGQCRLCZDXWIDD-OALUTQOASA-N 446.508 1.582 0 1 IDAF COC(=O)[C@H]1C[C@@]2(CCN1C(=O)c1ccccc1)N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963558096 ZQFCXLSQXSGAGK-XLNZFTOWSA-N 438.480 1.973 0 1 IDAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@H](CO)c1nnn(C)n1 1772603699 KFKYCQYHZKCICO-HNNXBMFYSA-N 443.414 1.487 0 1 IDAF NCC1CCC(NC(=O)c2nc(-c3ccc(S(=O)(=O)NC4CC4)cc3)cnc2N)CC1 1857600322 APBKELBYBABXAH-UHFFFAOYSA-N 444.561 1.414 0 1 IDAF C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)c1c(O)c([C@@]23CC[C@H](O)[C@@H](O2)[C@@H]3O)cn(O)c1=O 2356495558 VWTPXSZEHJMEGW-MHAKBRSVSA-N 431.485 1.712 0 1 IDAF CNCC(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@H]2C1 2356875400 ZPWWBTZWBGRGDF-AUUYWEPGSA-N 428.439 1.893 0 1 IDAF Cc1ccccc1C(=O)Nc1cccc(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c1 2857842 JTTRXPHNTYBPRQ-UHFFFAOYSA-N 446.467 1.633 0 3 IDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CC2)O1)NCc1ccccc1Cl 95887129 WLNIOOYIEOTSJB-CUDHKJQZSA-N 436.936 1.892 0 3 IDAF CC(=O)N[C@H](Cc1ccccc1)C(=O)O[C@H](CC(=O)O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C 13437277 JIWIOSPBVXGCAE-HDAAZOAOSA-N 447.532 1.095 0 1 IDAF biogenic Cc1nc2ccc(-c3ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N4CC[C@H](F)C4)cc3)cn2n1 14947667 RQEAREZVNCJRJQ-JBACZVJFSA-N 438.507 1.774 0 1 IDAF O=C(Cc1ccc2c(c1)OCO2)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12 27554571 XPBYXTLVRGLKHD-UHFFFAOYSA-N 432.230 1.567 0 1 IDAF O=C1CN([C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)C(=O)c2ccccc2N1 82235432 ULYFZINFCHGNFQ-NRFANRHFSA-N 436.512 1.141 0 1 IDAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O 82237079 XNGYYCBLBAWUFU-SFHVURJKSA-N 436.940 1.742 0 1 IDAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccccc1 95905738 NKBMQUFSKCHKBF-UEXGIBASSA-N 439.468 1.928 0 1 IDAF CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4cncnc4)o3)cc2Cl)CS1(=O)=O 209022119 CWAHDLMWDXXDLR-HNNXBMFYSA-N 439.910 1.714 0 1 IDAF COc1ccc2c(c1)[C@]13CCN(C)[C@H](C2)[C@]1(O)C[C@H](CC(=O)N1CCOCC1)C(=O)C3 221618650 GKLFVMXGKMOOBF-ULOHNXOTSA-N 428.529 1.152 0 1 IDAF COc1cc(O)c2c(=O)cc(-c3ccc(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c(O)c3)oc2c1 238762023 UQDIHJADFOWJCW-CLDSXENTSA-N 446.408 1.086 0 1 IDAF OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc(F)nc2)cc1 299822727 DEQNMNQGJBQUJM-IRMYBRCSSA-N 434.508 1.334 0 1 IDAF NCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccccc2)c1)C(=O)O 299857061 DSAHOGXCYNYPGA-ROUUACIJSA-N 427.505 1.089 0 1 IDAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CN(S(=O)(=O)c3cn(C)cn3)C2)N1 587841613 RZNVVCJVWBOIFS-SNVBAGLBSA-N 429.315 1.756 0 1 IDAF Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857533732 XHLZTHZKZFWKBK-CYBMUJFWSA-N 441.492 1.598 0 1 IDAF COC(=O)C1=C(CN2CCOCC2)NC(c2ccc(C)nn2)=N[C@@]1(C)c1ccc(F)cc1 1857581205 WGHFFXBDRCEPQT-QHCPKHFHSA-N 439.491 1.949 0 1 IDAF Cc1c(C(=O)N2CCN(CC(F)(F)F)C3(CCC3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857584372 RPTLLOSCROUONB-UHFFFAOYSA-N 449.437 1.760 0 1 IDAF O=C(NC[C@@H]1O[C@H](Cc2cc(CN3CCOCC3)on2)CC[C@H]1O)Nc1ccccc1 2356288159 XGMQWYGBSYNXIX-TYPHKJRUSA-N 430.505 1.780 0 1 IDAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3cccs3)C2)C(=O)N1Cc1ccccc1Cl 2356290467 TZLPJDXNKRAETO-YJBOKZPZSA-N 431.945 1.960 0 1 IDAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)N(C)Cc4ccccc4)[C@H]32)cc1 2356809049 ANBQRRYNFNYTSW-QGLKVJOYSA-N 441.553 1.527 0 1 IDAF CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(CCC2CCNCC2)=NO1)C(=O)O 13763429 LQGMFFAUQVXUTG-SJORKVTESA-N 426.514 1.397 0 1 IDAF CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3csc(CN4CCCC4)n3)[C@H]12 27304886 NQYHLMBEIZXPMN-OIISXLGYSA-N 440.591 1.396 0 1 IDAF O[C@@H]1[C@@H](CSc2cccc(F)c2)O[C@@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@@H]1O 49793029 HYSLMPVDMNYCFX-SQIXAUHQSA-N 447.492 1.578 0 1 IDAF COc1ccc([C@H]2SCC(=O)N2NC(=O)CN2C(=O)c3ccccc3C2=O)cc1OC 73138129 FUOFKINYCMLLSV-OAQYLSRUSA-N 441.465 1.605 0 1 IDAF CC(C)(C)CC(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1 95602788 LXVIWWDTUQYPOY-IRMYBRCSSA-N 442.641 1.904 0 1 IDAF O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1 95677118 ZCGNSQNJACZJHF-PCCBWWKXSA-N 432.565 1.031 0 1 IDAF O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccccc1F 95906760 NHEDWHWRIISCEU-UXPWSPDFSA-N 436.505 1.719 0 1 IDAF O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(c2ncccn2)CC1 142106087 LRPGIHNBAYXLBG-UHFFFAOYSA-N 430.512 1.992 0 1 IDAF C[S@@](=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NS(C)(=O)=O)ccc2CC3)cc1 165862631 KXHYOLCAGLOPAY-LJAQVGFWSA-N 444.538 1.846 0 1 IDAF COC(=O)[C@H]1C/C=C\Cn2cc(c3ccccc32)CC(=O)N[C@H](CCCCN)C(=O)N1 169290953 HRPQGSYJYBTOOU-MFDDNUIFSA-N 426.517 1.415 0 1 IDAF Cn1cc(S(=O)(=O)N2C[C@@H]3[C@@H](CC[C@H]3NC(=O)c3ccc(Cl)cc3Cl)C2)nn1 169313621 OACBZHMUMSVRTK-PSOPSSQASA-N 444.344 1.951 0 1 IDAF CC(=O)NCCNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224797184 GLHNOTAOBKSJHZ-UHFFFAOYSA-N 429.477 1.946 0 1 IDAF Cc1cccc(NC(=O)[C@@H]2C[C@H](C(=O)Nc3cccc(C)n3)N2NC(=O)c2ccncc2)n1 653817189 WAYBCIHKUPLMII-HDICACEKSA-N 445.483 1.854 0 1 IDAF O=C1[C@@H]2Cc3nc[nH]c3[C@@]3(C(=O)Nc4ccc(OC(F)(F)F)cc43)N2C(=O)[C@@H]2CCCN12 963217391 FSCUFHDZXJYUIS-NJSLBKSFSA-N 447.373 1.262 0 1 IDAF CC(=O)O[C@H](C=C[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)C[C@@H](OC(C)=O)[C@@H](C)OC(C)=O 2356585035 BCAJCHXPKGTADB-RKVVPOMGSA-N 426.418 1.161 0 1 IDAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOCCO)c(OC)c1OC 4049163 HWJVGEAZOGRNDO-QUCCMNQESA-N 444.484 1.929 0 1 IDAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(CCCN2CCOCC2)C(=O)[C@@]31C 26772306 HKURDXBJODMVAR-HSZRJFAPSA-N 426.517 1.341 0 1 IDAF biogenic Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1 28897358 CVQRCKDPFUCDTJ-YKSBVNFPSA-N 445.479 1.402 0 1 IDAF Cc1nc(NC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1 84690706 STRKKENZVVAKKX-HOLCONJYSA-N 428.518 1.546 0 1 IDAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO)c1cccc(F)c1 95905254 UELYGSFVHXTZRB-IHPCNDPISA-N 436.505 1.833 0 1 IDAF Cc1cn([C@H]2C[C@H](n3nncc3COc3cccc4ccccc34)[C@@H](CO)O2)c(=O)[nH]c1=O 103283843 CTVDDDWXLOMSJC-CEWLAPEOSA-N 449.467 1.690 0 1 IDAF Cc1nc([C@@](C)(CS(C)(=O)=O)NC(=O)c2cc(OCC(F)F)c(C3CC3)cn2)no1 146403078 WJGBHZXELPJWNC-GOSISDBHSA-N 444.460 1.984 0 1 IDAF NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1 168368644 LKXVHJSGUDHLOH-OTMMVIPVSA-N 441.351 1.888 0 1 IDAF Cc1nonc1CNC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168435470 RLXHBQPRRSGQJE-PIKOESSRSA-N 427.549 1.815 0 1 IDAF Cc1ncccc1C(=O)CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F 210864765 KGMVTLAVFXOSKU-ZQIUZPCESA-N 449.433 1.948 0 1 IDAF O=C1COc2ccc(S(=O)(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc2N1 299860956 KBNKBMFVQOFQHB-UHFFFAOYSA-N 448.520 1.647 0 1 IDAF CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)O 299864694 RWTYKMQRDXFOIV-RXVVDRJESA-N 441.484 1.607 0 1 IDAF COC(=O)c1ccnc2nc(-c3ccc(S(=O)(=O)N4CCN(C(C)=O)CC4)cc3)[nH]c12 586956908 KEUVEBXZGNRZGV-UHFFFAOYSA-N 443.485 1.264 0 1 IDAF Cc1c(Br)cc2nc(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c2c1C 587220704 SNIKAAZTHLUCDE-MNOVXSKESA-N 441.282 1.246 0 1 IDAF Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCCC3)cc2)n(C)c1=O 653817127 HWDSFNSNLKEEEF-UHFFFAOYSA-N 438.532 1.840 0 1 IDAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3c[nH]c4ccccc34)C2)C(=O)N1Cc1ccccc1F 2356320219 OEUSOAYJADGIMP-XMSQKQJNSA-N 448.498 1.866 0 1 IDAF COCCCN1C(=O)[C@H](CC(=O)NC2CCCCC2)CC(C(=O)N2CCOCC2)=C1C 61921930 VRUKVFMUUPLPMK-SFHVURJKSA-N 435.565 1.843 0 3 IDAF CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 763355 UNJXHDXZFUDQGI-IEBWSBKVSA-N 444.532 1.811 0 1 IDAF CC[C@]1(O)C[C@@H](O)c2cc3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O 14686620 RLOFCHCWEJDFIP-IPTDYSPRSA-N 428.393 1.414 0 1 IDAF biogenic CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C 82235207 DZBZLKKVNJZNKY-FXAWDEMLSA-N 430.549 1.867 0 1 IDAF CCOC(=O)[C@@]1(n2ccc(NC(C)=O)nc2=O)C[C@H](P(=O)(OCC)OCC)N(C)O1 84723590 LRDTWQCXMAMFPR-WMLDXEAASA-N 446.397 1.277 0 1 IDAF C[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(S(C)(=O)=O)cc1 95583615 VEWPUFBIMQZXRG-AWEZNQCLSA-N 442.545 1.537 0 1 IDAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1C(C)=O 95866822 GKRNDWJSJANSSP-PZBISTMVSA-N 427.476 1.691 0 1 IDAF O=C(NCc1ccc(F)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1Cc1ccccn1 95881094 VJAWJKMZYCMKRA-MYSJAJEPSA-N 448.498 1.863 0 1 IDAF COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)Cc3ccncc3)O[C@H]2CO)cc1 95907838 FPEIZMQCIXGPME-NJYVYQBISA-N 442.516 1.869 0 1 IDAF CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CNC(=O)OC)n1 114389653 KJKQRCUEOASSMU-AWEZNQCLSA-N 442.519 1.676 0 1 IDAF CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@@H](CO)C4)n3)cc2)CC1 115625617 KWCMVLZOYMHURM-QGZVFWFLSA-N 434.544 1.566 0 1 IDAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1 586887826 GLLUHTPZBSXBQK-HUUCEWRRSA-N 431.392 1.769 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4c(cc3[nH]2)OCC(=O)N4)[C@@H](C)O)cc1 586938359 WUUODTONWKCQNK-MLCYQJTMSA-N 432.458 1.303 0 1 IDAF COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cnccn3)cc2)nc(OC)n1 1772581376 OUCVBBDVSPPYTB-UHFFFAOYSA-N 447.502 1.894 0 1 IDAF CN1CCC(N2CC[C@@H]3[C@H]2C(=O)NC[C@@H](CCC(=O)N2CCc4ccccc42)N3C)CC1 2356857811 SMWRPQFAJMVEIX-BKULYWANSA-N 439.604 1.323 0 1 IDAF CCOC(=O)[C@@H]1CCCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C1 4111536 RBNAWMCBTRIMDW-OAHLLOKOSA-N 437.518 1.041 0 3 IDAF CCCCN(C=O)c1c(CC)nc2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn12 61904054 CUTURSVIODZLNC-UHFFFAOYSA-N 449.577 1.767 0 3 IDAF Cc1ccc(S(=O)(=O)n2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1 12405549 BJYKOWSYXIUDNY-UHFFFAOYSA-N 429.502 1.307 0 1 IDAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3O2)cc1 13334220 LBGSZVCVDNTPPJ-NZFZGXJISA-N 432.425 1.314 0 1 IDAF biogenic CC(=O)O[C@H]1C=C(COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14489666 DNKKICSBPVSNIP-UWHLTILDSA-N 448.424 1.510 0 1 IDAF endogenous,in-man CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N3CCOCC3)ccc21 20234484 JFYMIEQIWFOIAE-GOSISDBHSA-N 437.562 1.538 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)N2c3ccccc3C[C@H]2C(=O)O)C(=O)O)cc1 29344744 DWRONYCLVYFYRO-AEFFLSMTSA-N 446.481 1.549 0 1 IDAF CCCCCC[C@@H](O)/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H](O)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)OC1(C)C 35952178 SARSXWQMUBQWIQ-BHWWHTCGSA-N 444.565 1.866 0 1 IDAF O=C(Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1)c1ccncc1 36381007 OONCUEZHEQBVKD-UHFFFAOYSA-N 433.497 1.875 0 1 IDAF Nc1nc2ncc(N(CCCP(=O)(O)O)Cc3ccc(C(=O)O)cc3)cc2c(=O)[nH]1 66079502 VHYFOYIUHDKUTI-UHFFFAOYSA-N 433.361 1.173 0 1 IDAF O=C(CNC(=O)c1csc(Nc2ccccc2)n1)OCCOCCN1CCNCC1 82084922 KLGSQDVEEZLABK-UHFFFAOYSA-N 433.534 1.082 0 1 IDAF O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO 95678297 ASLPZONUTGKWLH-SBHAEUEKSA-N 435.569 1.073 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)C 95846291 GYGWQVDMDXJIHF-CLCXKQKWSA-N 427.505 1.511 0 1 IDAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccccc3)O[C@@H]2CO)c1 95905088 TZXFQHFDFIIFBI-HMXCVIKNSA-N 448.541 1.589 0 1 IDAF COC[C@@H]1CC[C@H](COC)N1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF 96271848 CQZGDWVTSVZNOU-GASCZTMLSA-N 442.509 1.780 0 1 IDAF COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(CO)nn3)cc1)CC2 169340270 LTGKVCMFKDUGQP-UHFFFAOYSA-N 430.486 1.524 0 1 IDAF N#Cc1cc(-c2ccnc(Nc3ccnc(N4CCOCC4)c3)n2)cnc1N1CC[C@H](O)C1 221004764 GDUYSEYSOOTMQV-IBGZPJMESA-N 444.499 1.956 0 1 IDAF COC(=O)NC1CN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1 261144465 NPEZOZSPDRRJFJ-CTYIDZIISA-N 436.538 1.323 0 1 IDAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1 587970720 NCXBNOFIJHOQDP-PHZGNYQRSA-N 431.426 1.871 0 1 IDAF C=C1C=C(C(=O)OCC)Oc2cc3c(c(OCCCNC(=N)N)c21)C[C@H](C(C)(C)O)O3 2356772562 BOHHLTDVZJMKLC-QGZVFWFLSA-N 431.489 1.866 0 1 IDAF CC(=O)NCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(C(C)C)cc3)S[C@H]12 2356813871 BVHUIXVNFYFLTH-HVMFNXBNSA-N 434.562 1.056 0 1 IDAF COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1 4176624 OPCMIXZPTDDPSV-UHFFFAOYSA-N 446.529 1.129 0 1 IDAF COc1cc(OC)c2c(c1)S(=O)(=O)N(CSc1nnnn1-c1ccccc1)C2=O 26739474 OHKSYBZANUOMSB-UHFFFAOYSA-N 433.471 1.574 0 1 IDAF OCc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 73138401 OLRHYORFROXYBG-UHFFFAOYSA-N 447.446 1.314 0 1 IDAF C[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO 82061073 VHOJSBZGBODBOL-LRQRDZAKSA-N 428.485 1.341 0 1 IDAF O=C(NCC(F)(F)F)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CCC(F)(F)F 95866541 LNIFNTVPABEUDA-BNQQVVLKSA-N 427.345 1.443 0 1 IDAF CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)cc2)CC1 115624509 KWCMVLZOYMHURM-KRWDZBQOSA-N 434.544 1.566 0 1 IDAF C[C@@H](O)CNc1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1S(C)(=O)=O 115625511 DFZYWIGGJMQBJG-GFCCVEGCSA-N 443.529 1.766 0 1 IDAF Cc1ccncc1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 169319011 ALNSZKZHGDOXGU-CBGDNZLLSA-N 438.509 1.371 0 1 IDAF CC(=O)N[C@H](C(=O)N1CCC=C1[PH](O)(O)C[C@@H](Cc1ccccc1)C(=O)O)C(C)C 169685951 FPTZGKJSAPYPLJ-MJGOQNOKSA-N 438.461 1.729 0 1 IDAF COc1ccc(NS(=O)(=O)c2ccc3nc(CNCCNCC(=O)O)[nH]c3c2)cc1 587229604 ZMXBYGRBOMIBLO-UHFFFAOYSA-N 433.490 1.136 0 1 IDAF CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@]2(O)CO 2356405695 BKKCPVJHKOCEPK-XYEHWOGUSA-N 440.489 1.617 0 1 IDAF CN1CCC(N2CC[C@@H]3[C@H]2C(=O)NC[C@@H](CCC(=O)NCc2ccccc2)N3C)CC1 2356838216 LRFUQMJMYFPLEV-XPNTWCBSSA-N 427.593 1.050 0 1 IDAF CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 4547189 QSKIEZCHKXVDJP-CJNGLKHVSA-N 428.913 1.866 0 1 IDAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1 13334273 SNYZBYGDUMJVSM-SJMAFSIISA-N 430.409 1.381 0 1 IDAF O=C(O)CC[C@H](NC(=O)c1ccc(CC[C@@H]2CNc3nc[nH]c(=O)c3C2)cc1)C(=O)O 13514525 UCHCGCQTCQNVGW-BBRMVZONSA-N 428.445 1.035 0 1 IDAF COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CNCCN1C(=O)NC1CCCCC1 25425970 QRPGYRVEIJFUFP-VQTJNVASSA-N 446.548 1.212 0 1 IDAF biogenic Nc1nc(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12 31870799 YJJXVFBNOUATSD-OTWHNJEPSA-N 431.452 1.743 0 1 IDAF C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1O 58638785 MKYZONTUKKUGCB-OCXLHJLWSA-N 447.388 1.644 0 1 IDAF in-vitro CCCC(=O)N1CC2(C1)CN(C(=O)COC)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95793749 NLVZFWSQFKLRJC-SFHVURJKSA-N 429.517 1.589 0 1 IDAF CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 95885008 IIKOQMGXYZDMSN-IUVQAAGXSA-N 435.477 1.083 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1 95905672 GWKFRHXVKPHPFG-HMXCVIKNSA-N 447.557 1.326 0 1 IDAF CN1C(=O)C[C@@H]2CN[C@@](C)(c3ccc(S(=O)(=O)N(C)CC(=O)O)cc3)c3cccc1c32 963022654 HHJSBZNLFDFAGO-PEBXRYMYSA-N 443.525 1.709 0 1 IDAF CN(C)CCNC(=O)Cn1cc(-c2ccc(Cl)c(NC(=O)c3coc(=N)[nH]3)c2)cn1 1857618727 FHUYMEXFAZKIPP-UHFFFAOYSA-N 431.884 1.534 0 1 IDAF CCN1CCN(C(=O)c2sc3ncn(CC(=O)N4CCCC[C@H]4C)c(=O)c3c2C)CC1 2922406 LSBSQTBPSPDJNE-OAHLLOKOSA-N 445.589 1.945 0 1 IDAF COc1ccc([C@@H](O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)cc1 13819751 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C[C@@H]1O[C@H](OC2=Cc3oc(-c4ccc(O)cc4)c(O)c(=O)c3[C@H](O)C2)[C@H](O)[C@@H](O)[C@@H]1C 2356329923 CPGAEJIULKVHLS-FENGIVJXSA-N 432.425 1.615 0 1 IDAF COCCN1[C](N)C(C(=O)NCc2ccc3c(c2)OCO3)=Cc2c1nc1ccccn1c2=O 2356821933 ZLDPKZXRWAOMFH-UHFFFAOYSA-N 448.459 1.038 0 1 IDAF CC(=O)Nc1ccc(OC[C@H](O)CNCCNC(=O)COc2ccc(C(C)=O)cc2)cc1 27108647 SNSXEVQQFBEEDE-HXUWFJFHSA-N 443.500 1.372 0 1 IDAF CSCO[C@@]1(C)CO[C@](C)(CC(=O)OC[C@@H]2O[C@@H](N3C=C(C)CNC3=O)C[C@H]2O)C1 40454525 BBTHGUJSULHFPL-KMJHBWPFSA-N 444.550 1.599 0 1 IDAF CS[C@]1(COC(C)=O)C(=O)N2[C@H]3C(=CC=C[C@@H]3OC(C)=O)C[C@@]2(SC)C(=O)N1C 49125215 XYQSVMXINWWCKL-ILRDRHFLSA-N 440.543 1.169 0 1 IDAF COc1ccc(Cl)cc1-c1c(NC(=O)c2c(N)nn3cccnc23)cnn1CC(N)=O 68248267 NCFRXNQURQEQIZ-UHFFFAOYSA-N 440.851 1.575 0 1 IDAF C[C@]1([C@H](O)COS(=O)(=O)O)CC[C@@]2(O)C(=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@]2(C)[C@@H]34)C1 85598687 JZLLZWSDWGNULG-TYOHIEAGSA-N 430.519 1.766 0 1 IDAF O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CCON1C(=O)[C@H](O)c1ccccc1 88385988 IRHZFSIKXRPEQM-ZWKOTPCHSA-N 442.863 1.198 0 1 IDAF O=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1 95675818 CAUJNQQMPJLGLW-AQNXPRMDSA-N 430.480 2.000 0 1 IDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CCCC2)O1)NCc1ccncc1 95885128 OWOIZYIVTNHBFT-BURNTYAHSA-N 431.533 1.414 0 1 IDAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccncc3)c2)[nH]c1=O 114629677 HVIVJUBYZTVAOV-YXZJEIOKSA-N 441.491 1.367 0 1 IDAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3c(Br)cnc(Cl)c3[nH]2)c1 586937351 YYNMAODRKAVTMJ-UHFFFAOYSA-N 444.698 1.804 0 1 IDAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@@H](NC(=O)Nc4cccnc4)[C@H]3O)c2cc1OC 2356343628 STUGFUXGKWJGQA-OBKDMQGPSA-N 441.444 1.296 0 1 IDAF COc1cc(O)c2c(=O)c(O[C@@H]3O[C@](C)(O)C[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 2356746317 NRZJKIBAKVYSDO-RBLYABSFSA-N 446.408 1.435 0 1 IDAF CCCOc1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13649451 UWTTXYWKHZQTKW-XVZIYINBSA-N 441.488 1.326 0 1 IDAF O=c1cc(-c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)oc2c1ccc1occc12 14677218 DJCDSGSDGQRCIB-UNRHHUQTSA-N 440.404 1.385 0 1 IDAF CSCC[C@@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 15970882 QXJUHVKDXVNFBY-GMNCBBECSA-N 435.590 1.802 0 1 IDAF biogenic OC[C@H]1O[C@@H](Sc2nc(S)c3c4c(sc3n2)CCCCC4)[C@H](O)[C@@H](O)[C@@H]1O 64553431 FEERZWAWTAVWGH-ADPZIVFVSA-N 430.573 1.141 0 1 IDAF O=C(NCCc1ccncc1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2cccc(F)c2)c3=O)[C@@H]1CO 95880396 XBDFMJATODCQFM-JFJDKTSWSA-N 448.498 1.660 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1 95900268 VPKMSVVJWJDGNW-JXYHXMIBSA-N 447.532 1.898 0 1 IDAF CN(C)CCn1c(=O)/c(=C\c2ccc(F)c(F)c2)s/c1=C1\C(=O)Nc2ccc(F)cc21 101746395 ORLPIBWJUDTBDW-ZMANXLTQSA-N 445.466 1.869 0 1 IDAF CC(=O)O[C@H]1C(=O)O[C@H]2O[C@@]34C(=O)O[C@H]5C[C@@H](C(C)(C)C)[C@]21[C@@]53C[C@@H]1OC(=O)[C@H](C)[C@@H]14 169364114 IOAIEQUCGXRBBY-CKTVVLCMSA-N 434.441 1.116 0 1 IDAF COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)cn1 203531672 HVMRBCNORJDLCW-IBGZPJMESA-N 435.481 1.656 0 1 IDAF COC(=O)c1ccc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2c1OC 586954695 FPDLONFTEMVFAU-UHFFFAOYSA-N 430.486 1.925 0 1 IDAF COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CN4CCOCC4)nn3)ccc2O)c1 653700733 QZHWYWQRZSEYTP-UHFFFAOYSA-N 437.456 1.844 0 1 IDAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)CCc2ncccc21 1772574785 VZSVDDAWTBDNOL-SIKLNZKXSA-N 428.920 1.635 0 1 IDAF CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@H]1C[C@H]2C[C@@]2(n2ccc(=N)nc2O)O1 1857565889 GMTMECRWKCZUTK-WHLSDCQWSA-N 430.398 1.231 0 1 IDAF Cc1c(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N(C)C2CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857594636 FILSCQRSSFLQMS-QGZVFWFLSA-N 449.515 1.380 0 1 IDAF CS(=O)(=O)c1ccc(OC[C@@]2(CNC(=O)c3cccc(F)c3)C[C@H](O)[C@H](O)C2)cc1 2356436926 ACVUVUJKJSVUQL-CEQLMSFQSA-N 437.489 1.540 0 1 IDAF C[C@@H]1N=C2N[C@H](CCC=CCCCO)C[C@@H]3CCC(=C1C(=O)OCCCCNC(=N)N)N23 2356852967 QVBWPFUGEJRDOH-KSZLIROESA-N 446.596 1.740 0 1 IDAF CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)NC(=O)[C@H](N2CCOCC2)S3)C1 20724128 PWGHTJHPLUBKHN-MGPUTAFESA-N 433.530 1.804 0 3 IDAF CCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12 15956047 GOGWDOJDMKROOJ-ODXCJYRJSA-N 432.473 1.774 0 1 IDAF biogenic COc1cc([C@@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)CNC=O)cc(OC)c1OC 27437237 VPXSWYHLQBFKQP-QFIPXVFZSA-N 442.472 1.744 0 1 IDAF OC[C@@H]1O[C@H](n2cnc3c(NC4CCCC4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 36272637 WYCWBDKQPDPEEL-MCNSXXNHSA-N 426.477 1.536 0 1 IDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CCc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 40640613 OLDJBENYHJIJDR-ZONPTYSKSA-N 445.585 1.695 0 1 IDAF CCOc1ccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)[C@@H](C)CN3)cc1 82211583 GTIPLDBWFRUBTJ-HNNXBMFYSA-N 427.505 1.630 0 1 IDAF CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1C 95880586 PORBXFIYMQAQEV-KRXUUXHPSA-N 442.535 1.316 0 1 IDAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 95889490 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Cc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1Br 587221585 WSVHYMUXYANECV-UWVGGRQHSA-N 427.255 1.458 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(F)cc(Br)c2[nH]1 587223931 XIXDEDJAFDQMNR-IUCAKERBSA-N 431.218 1.289 0 1 IDAF COc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)CC1 1857538498 IRCBUPUOHFGCJQ-NTKDMRAZSA-N 438.528 1.645 0 1 IDAF CCCCCC[C@H](O)CCCCCCC=C[C@H](O)[C@H](O)[C@@H](O)[C@H](NC(C)=O)C(=O)O 2356505188 VKFZVQCKAPPEFZ-SXYSDOLCSA-N 431.570 1.887 0 1 IDAF CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]1(O)CO 2356592676 GGDYOYOEMNQXNC-LQDXOGNASA-N 442.505 1.696 0 1 IDAF CSc1cccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4ccccc4)[C@@H]32)c1 2356806577 AGVHUYHKZXRZAV-SWBPCFCJSA-N 443.594 1.898 0 1 IDAF CCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccc(C)cc3)nn2)[C@H](C(=O)OC)C1 96019825 ASOJTHUFTRAILH-IBGZPJMESA-N 435.550 1.034 0 3 IDAF CSc1cccc(NC(=O)N[C@@H]2CCN(C(=O)C=C(C)C)[C@H]2C(=O)N(C)CC(N)=O)c1 25171110 YCLUOCCLHMVLOQ-VQIMIIECSA-N 447.561 1.409 0 1 IDAF biogenic NCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1 34840685 TWDABHIMTXVQHI-UHFFFAOYSA-N 425.518 1.869 0 1 IDAF in-vitro CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C 82235208 ALPHPYQBEXHVQC-MDZRGWNJSA-N 448.589 1.428 0 1 IDAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95853068 YPTDOJABTLFXTA-GCKMJXCFSA-N 447.557 1.927 0 1 IDAF CC(C)c1cn(CC(=O)Nc2cncc(C(=O)c3cn([C@H](C)CO)c4ncncc34)c2)nn1 169707761 UGQJWGOFWYZQOB-CQSZACIVSA-N 448.487 1.964 0 1 IDAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)CN1CCCN(c4ccccc4)S1(=O)=O)[C@H](C3)C2 169727798 NSYFXAYYJBCHBD-AJBJNYEZSA-N 446.573 1.240 0 1 IDAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(N)c(N)cc3[nH]2)cc1 586940373 OEBZIWZGQMSTAF-SFHVURJKSA-N 428.518 1.678 0 1 IDAF CC(C)(C)c1cc(N=c2[nH]c(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(S(C)(=O)=O)c1 1911572325 WVFCXHSFQFJHHE-AWEZNQCLSA-N 446.577 1.370 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@H](O)[C@@H]2O)cc1 2356287885 RHMZLUQLHMGYTQ-DIECFANBSA-N 432.420 1.665 0 1 IDAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccccc2)N1C 2356301021 RAUDFLAOLUWBSW-SRUXOGRHSA-N 428.577 1.477 0 1 IDAF COCCNC(=S)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccc(F)cc2)CC1 2356465386 PVKMWOKJRARHSN-KNKQGSTJSA-N 449.640 1.769 0 1 IDAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]2(O)C[C@@H]3[C@H](O)C[C@H](C)C(=O)N3CCCC[C@@]12C(=O)OC 2356874150 YTEXKALAJAYHGH-UNIPSHJLSA-N 437.533 1.266 0 1 IDAF COc1cc(NC(=O)Nc2nnc([C@@H]3C[C@H](O)[C@@H](CO)O3)s2)cc(OC)c1OC 61908792 VTIKPOLLMVVYFW-TVYUQYBPSA-N 426.451 1.391 0 3 IDAF O=c1nc2n(c(O)c1[C@H](c1ccccc1)c1c(O)nc3n(c1=O)CCS3)CCS2 8829261 XLDGEEWAVVVKQN-LLVKDONJSA-N 428.495 1.603 0 1 IDAF C[C@]1(C(=O)O)CSC(c2ccc(OCCCCNCCCNCCCN)cc2O)=N1 13645801 YRLQOLBACURLEL-OAQYLSRUSA-N 438.594 1.806 0 1 IDAF O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1C[C@H](O)C[C@H]1C(=O)O)c1ccccc1 28013720 BQHZBGXKRPTFPK-AABGKKOBSA-N 438.480 1.423 0 1 IDAF N=C(N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCCN3CCOCC3)cc2)c1 28110659 VZLYFTIZCYQPKF-UHFFFAOYSA-N 446.533 1.225 0 1 IDAF COc1cc(N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)nc(OC)n1 29474871 PTGBSMQDPBYDKC-UHFFFAOYSA-N 427.465 1.363 0 1 IDAF COC(=O)c1ccc(CSc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 40420490 YQBGKBNMFIMFAY-YKTARERQSA-N 431.470 1.122 0 1 IDAF O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085117 VOLFFVOMJPPWQP-ZBFHGGJFSA-N 440.456 1.460 0 1 IDAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cnccn2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95675651 OWGSILQKVGHWMO-LZLYRXPVSA-N 433.896 1.980 0 1 IDAF Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@H](CO)O2)cc1 95906380 XWVKCTKPCBSRBM-SXLOBPIMSA-N 440.562 1.115 0 1 IDAF O=C(c1nn(CC2CCOCC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112931944 WJCYHWGNDVBBPJ-UHFFFAOYSA-N 431.514 1.736 0 1 IDAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(C(N)=O)nc3)nc2n1 113726654 ZTLKZAYYSUYCOA-GJZGRUSLSA-N 449.515 1.636 0 1 IDAF CC[C@@H](C)Oc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1 116100102 AZZLKAXBBBPKGN-HZPDHXFCSA-N 439.534 1.759 0 1 IDAF O=C(O)c1nn(Cc2nc3nc(Br)c[nH]c-3n2)cc1I 587185678 MTGORZMOVCNHQP-UHFFFAOYSA-N 449.006 1.615 0 1 IDAF CN1C=C[C@]2(CC1=O)c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963688304 RQTPZRFEUNMGIX-SKPFHBQLSA-N 435.480 1.371 0 1 IDAF COC1=C2[C@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C=O)C[C@H](OC(C)=O)[C@@H]1OC(C)=O 1911583507 IGTBSQPNZUYKOT-APXIIAQRSA-N 445.468 1.593 0 1 IDAF CNC(=O)C1=Cc2c(nc3ccccn3c2=O)N(CCc2ccc(OC)c(OC)c2)[C]1N 2356833404 HZZIMWVUWPXIFU-UHFFFAOYSA-N 434.476 1.352 0 1 IDAF C[C@@H](NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1cccc2ccccc12 72136809 FDWRSPYZJUTBHV-VVPMANEYSA-N 434.456 1.058 0 3 IDAF CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 777400 CPBJYRIUHKJTFE-IOMROCGXSA-N 444.576 1.969 0 1 IDAF CCCC[C@@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 4099066 CMDJMPUKVKXWBI-AQNXPRMDSA-N 433.549 1.723 0 1 IDAF in-vitro C[C@@H](Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O)C(=O)NC1CC1 13676910 QYZXHVIMPBKXLX-WLYHOALRSA-N 437.500 1.816 0 1 IDAF O=C(/C=C/c1cccc(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1cccc(O)c1)C(=O)O 27556836 ZIWAYDVOTQRXHQ-OQIXQLRESA-N 442.376 1.817 0 1 IDAF CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCCn1c(C)nc2ccccc21)C(C)C 64373295 MPEBATMSAGYWEI-TXBYWVTISA-N 444.532 1.918 0 1 IDAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5ccoc5)CC4)cc3OC[C@@H]12 73196419 FHKSGJYDZOEJOF-FPOVZHCZSA-N 426.473 1.824 0 1 IDAF NC(=O)c1ncn(CC[C@@]2(O)NC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)n1 84728858 RFANMOURIGOTPA-QHCPKHFHSA-N 449.467 1.231 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccncc1 95838289 QXBLKCOAOVMUQM-WFXMLNOXSA-N 430.553 1.330 0 1 IDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1)N1CCCCC1 95887749 HWBWJNULPIZKLY-MHTWAQMVSA-N 434.508 1.978 0 1 IDAF CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 95901978 SOARVSRWKWCBLL-LHWDRQQYSA-N 443.544 1.584 0 1 IDAF O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CCCC1 95903235 DZIFQUZGFVHCNY-YTQUADARSA-N 428.526 1.709 0 1 IDAF O=c1c(I)cc(I)c2n1C[C@H]1CNC[C@H]2C1 101031767 PZHBDNKGVXGCFL-RNFRBKRXSA-N 442.038 1.764 0 1 IDAF Cc1cc(N(C)C)nc(N2C[C@@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]3C2)n1 116826085 OAMKHVKQSSRCDJ-HOTGVXAUSA-N 436.495 1.779 0 1 IDAF COc1c2c(cc3occ(-c4ccccc4O[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)c(=O)c13)OCO2 257387062 BKTIRNZJQRNCKX-WCXNKKTCSA-N 444.392 1.015 0 1 IDAF endogenous,in-man COc1c(/C=C/C(=O)NC[C@@H](C)O)c(NS(=O)(=O)c2cccs2)cc2c1OCO2 1857765170 SHZVLTZSNDWCMV-MVIFTORASA-N 440.499 1.796 0 1 IDAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(OC)cc1 2356286462 XEFIALHHTASECL-LWYYNNOASA-N 437.606 1.795 0 1 IDAF COc1cccc(CN2CC3(C2)C(=O)N(Cc2ccc(C)o2)C(=O)[C@H]2C[C@H](O)CN23)c1 2356290393 RJLIIXDJUGFJRI-FXAWDEMLSA-N 425.485 1.155 0 1 IDAF Cc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NCCN4CCOCC4)=CC3=N2)cc1 104010472 JETRTHIMQOROPF-AEFFLSMTSA-N 437.466 1.922 0 3 IDAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=NCCO3)C[C@]21C 28702047 BKBSFQXFZPSWSJ-XOKLNVNFSA-N 435.473 1.463 0 1 IDAF Cn1c(C(C)(C)NC(=O)c2cccnn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 36925338 INZUGTGTHGBOFW-UHFFFAOYSA-N 440.435 1.010 0 1 IDAF CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O 82237081 ZBYFWCHKRKYSEZ-SFHVURJKSA-N 436.940 1.597 0 1 IDAF Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1ccnc(N(C)CCN(C)C)n1 98195013 XGPOESSTWCMYPH-FQEVSTJZSA-N 446.581 1.778 0 1 IDAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)CN5CCOCC5)C[C@@H]3N4)cc2)cc1 100101392 RWJCPOUXPCNYDC-FVRPBGSPSA-N 448.567 1.654 0 1 IDAF CC[C@@]12C[C@H]3CN4CC[C@]5(c6ccccc6N(C)[C@@H]5[C@@](C(=O)OC)(O3)[C@H]1OC(C)=O)[C@H]42 2356601248 PANUOOHRXJWULJ-ZTXUOTBUSA-N 426.513 1.873 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)Nc3ccccc3)CN12)NCc1cccnc1 2356853295 RFKVMNQIERAPBF-XUVXKRRUSA-N 436.516 1.241 0 1 IDAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N1C(=O)CN(CC3CC3)C(=O)[C@@]21C 15941137 UZWLVKXQHGKVJT-FZONSQQESA-N 425.485 1.211 0 3 IDAF CCN(CC)CCNC(=O)c1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C 2922376 FUYZNWFMRDWRQM-UHFFFAOYSA-N 433.578 1.851 0 1 IDAF Cc1c[nH]c(=O)n(CCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O 13489995 JSPZPGCXQNWQIL-UHFFFAOYSA-N 430.402 1.747 0 1 IDAF COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(CCCO)cc2OC)cc(OC)c1O 14616737 MFTGHHCPUVBWFW-UXHICEINSA-N 438.473 1.825 0 1 IDAF biogenic,in-vitro COC(=O)[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(=O)c1ccc(N(C)C)cc1 25417468 PJCWDLDDMMBIFZ-NRFANRHFSA-N 438.528 1.958 0 1 IDAF biogenic COCCc1ccc(OC[C@H](O)CNCCNC(=O)c2ccc(-n3ccnc3)cc2)cc1 26734180 UNEPTPUBKUXFLT-JOCHJYFZSA-N 438.528 1.821 0 1 IDAF COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O 95619862 KGHFAKPGOXLHAB-BNDYYXHWSA-O 433.389 1.324 0 1 IDAF in-man Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)cc1 95906383 XWVKCTKPCBSRBM-MISYRCLQSA-N 440.562 1.115 0 1 IDAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)nn1 95907989 BDZIUCAOVCBDSU-SFGWALBWSA-N 444.532 1.795 0 1 IDAF Cc1cc(N2C[C@@H]3CCN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]32)nc(N(C)C)n1 145643522 ICTFOQORRSBYLJ-MAUKXSAKSA-N 436.495 1.922 0 1 IDAF CN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc1 169333739 BCRRGTYNGUFJNQ-MRXNPFEDSA-N 438.444 1.088 0 1 IDAF O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O 169351264 GGXPSOYEDIWMFG-UHFFFAOYSA-N 441.722 1.924 0 1 IDAF COC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587449080 APJSTPLGJUEGCJ-MMACOIQUSA-N 429.450 1.514 0 1 IDAF COC(=O)N1CCN([C@H]2CC[C@H](N=c3nc[nH]n4ccc([C@H](C)CC(N)=O)c34)CC2)CC1 1857649096 CJSVDBKFCGGXRJ-BRWVUGGUSA-N 443.552 1.237 0 1 IDAF CS(=O)(=O)NC[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1 1857654927 YEQMIDKJYQKAQN-SHTZXODSSA-N 445.545 1.921 0 1 IDAF CC(C)(CC(=O)Nc1c[nH]cc(C(=O)O)c1=N)NC(=O)CC[C@@H](N)Cc1ccccc1 1911575200 JCUPJDNJMMSMPJ-OAHLLOKOSA-N 427.505 1.766 0 1 IDAF CC(=O)CCC[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2OC(C)=O)CC1=O 2356692281 PSZRHBIWRDBKCP-PZJLXMTISA-N 428.522 1.926 0 1 IDAF O=C(C[C@@H]1C/C=C\CCC(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 61948570 WNPFHQROIUCMLR-NTPMWABWSA-N 428.529 1.987 0 3 IDAF COc1ccc2c(c1OC)C(=O)O[C@]2(O)C(=O)c1cc2c(cc1CCN(C)C)OCO2 13408934 UKJIWJFVLRNRTP-QFIPXVFZSA-N 429.425 1.735 0 1 IDAF biogenic COC(=O)[C@@]1(C)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 19460591 VFOVZBMOVLHSID-LVBDUCALSA-N 438.436 1.545 0 1 IDAF O=C(NCCCN1CCCC1=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O 21933774 YPKLJEQAGVPQSG-UHFFFAOYSA-N 427.480 1.811 0 1 IDAF COC(=O)c1nnn([C@H]2C[C@H]3C=Nc4cc(OC)c(OC)cc4C(=O)N3C2)c1C(=O)OC 29128941 ZPADVEMWQBHTMA-QWRGUYRKSA-N 443.416 1.040 0 1 IDAF CCOC(=O)[C@@](Cc1ccc(NS(=O)(=O)O)cc1)(NC(=O)OC(C)(C)C)C(=O)OC 36179182 UCDDEGDLIGIQQG-SFHVURJKSA-N 446.478 1.443 0 1 IDAF CC(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1 95881210 DPJHKRWNRBHYTD-KRXUUXHPSA-N 439.487 1.833 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCOCC3)[C@H]2N1CC1CCCC1 95881216 PXPROEYTSBMMSA-YWWMJNIXSA-N 441.572 1.894 0 1 IDAF COCCNc1cc(C(=O)O)nc2c(-c3ccc(CO)cc3)nc(N3CCOCC3)nc12 143065003 HLXQHBIYVBSQCR-UHFFFAOYSA-N 439.472 1.777 0 1 IDAF CO[C@@H]1CCN(c2nc3ccc(NC(=O)c4c(C(=O)N(C)C5CC5)cnn4C)cn3n2)C1 204949084 LDFYGBIRFBUQDR-OAHLLOKOSA-N 438.492 1.175 0 1 IDAF Cc1nocc1C(=O)CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F 210887312 ORZCEIHUDQXGRQ-HUBLWGQQSA-N 439.394 1.541 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](N)Cc2cc(ccc2OC)/C=C/NC1=O 238739013 KOPFXHQRTXXEKO-JHIFCXDMSA-N 444.576 1.727 0 1 IDAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(C(N)=O)c4c3)CC1)C2 261184850 XCUNPJLSDALSAP-UHFFFAOYSA-N 449.515 1.574 0 1 IDAF C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(Cc3ccccc3)CC2)C1=O 1857772232 AARLSAHQVGPBSH-ZJSXRUAMSA-N 440.519 1.771 0 1 IDAF CC(=O)O[C@H]1C[C@H]2C(C)(C)C=C[C@@H](OC(C)=O)[C@]2(C)[C@H]2C[C@H]3OC(=O)C(C)=C3[C@@H](O)[C@@]12O 2356380818 RWKYVOMJCYGDMM-FITXNPMBSA-N 448.512 1.826 0 1 IDAF CS[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 2356634728 MNKYNHDZSCISPZ-VXFOTIGLSA-N 437.514 1.413 0 1 IDAF OCc1cc(CO)cc(-[n+]2ccc(-c3cc[n+](-c4cc(CO)cc(CO)c4)cc3)cc2)c1 49046589 HBMQNDKVTHSRGS-UHFFFAOYSA-N 430.504 1.876 0 1 IDAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2)C1CCC1 95900101 XPQIGWXSEBSUCY-JXYHXMIBSA-N 430.501 1.669 0 1 IDAF CC(C)c1cccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(N)=O)c3ccncc32)n1 143928590 BDBIOFWNVISLBW-XYPHTWIQSA-N 447.499 1.677 0 1 IDAF CCOC(=O)[C@@H]1CCCN(Cc2cn(C[C@@H](O)COC(=O)NCc3ccccc3)nn2)C1 195435693 DCLBPWJKRSTQQT-UYAOXDASSA-N 445.520 1.341 0 1 IDAF CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C 207217284 FHKPLLOSJHHKNU-INIZCTEOSA-N 439.520 1.961 0 1 IDAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 586934676 CPWGLZVUGNFPNF-AWEZNQCLSA-N 440.572 1.983 0 1 IDAF O=C(/C=C/c1ccc(O)cc1)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 1772634702 RXURKLWUHINATE-DHZHZOJOSA-N 432.410 1.482 0 1 IDAF O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc(Br)cc3)nn2)cc1O 1857752531 ZGTNBWZDZZMIPI-UHFFFAOYSA-N 432.234 1.671 0 1 IDAF CC[C@H](C)[C@H](N)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@H]3CCCN3C(=O)[C@@H]21 2356568473 BVQSOVULWZVQAQ-KDJJVYBXSA-N 440.544 1.500 0 1 IDAF N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O 3814166 CRXVFHGVQJYDBU-JKEDJMADSA-N 445.516 1.150 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN21)NCc1ccc(F)cc1 12530428 ULAKCEQZMSMDHB-KSZLIROESA-N 444.532 1.655 0 1 IDAF biogenic Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(CO)[C@@]12O 14680899 VWIPRLLXWTUBOM-OBDKYNPUSA-N 434.485 1.143 0 1 IDAF endogenous,in-man OC[C@H]1O[C@@H](n2ncc3c(SC/C=C/c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O 49125237 RQJKVJLBVKCGSW-MFLIFQSLSA-N 434.905 1.897 0 1 IDAF COC(=O)Cn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205857 GGEGPZXYRCCNOF-HZPDHXFCSA-N 442.472 1.491 0 1 IDAF Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 95703221 UOHMCOYMMXAXET-QKLQHJQFSA-N 447.557 1.931 0 1 IDAF CC[C@@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)CC)CN1C(C)=O)C(=O)c1nc2ccccc2o1 96908185 IMXDKOLRDYMZGE-FMKPAKJESA-N 435.502 1.329 0 1 IDAF CC(C)Nc1nc(-c2ccc3c(c2)S(=O)(=O)CC(=O)N3C)cc2ncn(C)c(=O)c12 115623048 DQWZWOGPGFHYCA-UHFFFAOYSA-N 427.486 1.566 0 1 IDAF CCOC(=O)[C@@H]1[C@H](c2ccc[nH]2)N(N=O)[C@@H](c2ccc[nH]2)[C@H](C(=O)OCC)S1(=O)=O 169306976 AUORCXZRVCYGAV-YHUYYLMFSA-N 438.462 1.400 0 1 IDAF COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CC[C@]4(C(=O)Nc5cc(OC)c(OC)cc54)[C@@H]3C[C@@H]12 238752201 RZTBBIIHQWIBBU-LFBMRYBBSA-N 430.501 1.812 0 1 IDAF O=C(O)C1CCN(S(=O)(=O)c2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2)CC1 587562454 AZFXAEOQEFCTBT-UHFFFAOYSA-N 430.442 1.588 0 1 IDAF Cc1cc2c(cc1O)[C@@]1(N[C@H](C(=O)O)C2)[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 963490492 KGPGGSXWCDAALK-VNTYEFIHSA-N 435.473 1.523 0 1 IDAF CN1CCc2ccccc2[C@H]1C(=O)Nc1n[nH]c(=N[C@@H]2CCN(c3cccnn3)C2)s1 1857584541 ACKNLXUAODVKMJ-QAPCUYQASA-N 436.545 1.609 0 1 IDAF COc1cc(C=Cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)cc(OC)c1 2356609678 JRNIVZDUMMFRGU-ISBRNDMJSA-N 448.468 1.062 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)c3cccs3)CN12)NCc1ccc(F)cc1 2356861630 ULAKCEQZMSMDHB-RCCFBDPRSA-N 444.532 1.655 0 1 IDAF C[C@H](Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O)C(=O)NC1CC1 13676908 QYZXHVIMPBKXLX-KOFCVVNNSA-N 437.500 1.816 0 1 IDAF CNCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@@H]2C1 15709395 ZPWWBTZWBGRGDF-LIRRHRJNSA-N 428.439 1.893 0 1 IDAF biogenic O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(Cl)nc(NCCN3CCOCC3)n2)C1 36057956 SHOBWEXDDFLJIT-LSDHHAIUSA-N 431.928 1.055 0 1 IDAF O=C(O)Cn1nnc(-c2cc(N3C[C@H]4CN(c5cc(F)ccc5Cl)C[C@@H]4C3)no2)n1 73222685 ZMSGLYQOQFYEBI-GHMZBOCLSA-N 433.831 1.778 0 1 IDAF O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCc2ccccc2C1 95904782 UUCVYODLOURTDX-ILWGZMRPSA-N 442.537 1.624 0 1 IDAF CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@@H]1[C@@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 101679458 ZEBMMHUDQRRILP-TWLINIGXSA-N 449.588 1.448 0 1 IDAF CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCc4c[nH]nn4)n3)cc2)CC1 115626492 BJOSWKUODXBTCZ-UHFFFAOYSA-N 431.504 1.478 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N[C@@H](CCO)c4ccccc4)nc23)N1 205019453 PBHWIXCZBXWVFQ-HEUOVEHFSA-N 434.460 1.415 0 1 IDAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@H](CNCc4ccco4)[C@H]3[C@H](O)[C@H]12 299885717 VWZKFYOLHAYPQG-CDLDFZLRSA-N 449.500 1.427 0 1 IDAF CN(C)C(=O)c1ccc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2c1 587179776 GBRBJTVKEDLCRE-UHFFFAOYSA-N 439.213 1.968 0 1 IDAF CN1N=C[C@@H]2[C@H]1C(O)=C(C(=O)NC13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)C(=O)N2CCCCF 1911575208 JSKGAXNBYBJWRU-YZNUXNJKSA-N 434.512 1.259 0 1 IDAF CC(C)CCc1ccc2[nH]cc(OC(=O)[C@@H]3O[C@](O)(C4(O)CCCC4)[C@H](O)[C@@H]3O)c2c1 2356293242 FCJHWVFCJKANRF-URFJDIBFSA-N 433.501 1.776 0 1 IDAF CC(C)=CCCC(C)=CCO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](C)[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1O 2356410011 ZBANEZUKJSONQR-IQRQQRDDSA-N 444.565 1.509 0 1 IDAF O=S(=O)(Cc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1cc(-c2ccccn2)nn1 2356506664 NBOZJLVZHQEBPY-WTGUMLROSA-N 427.486 1.167 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@@H](O)[C@H]2O1)NC1CC1 2356647324 ILVMZUJRRJNBDY-GJSASXELSA-N 430.423 1.629 0 1 IDAF 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]1CNC 2356864371 VUBKJAQHLAYWIQ-XKTGRQNPSA-N 448.608 1.657 0 1 IDAF CCOC(=O)[C@@]12CCC3=C1N(CCC3)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2 203472420 VQQDZOQUAVGIJK-UZUQRXQVSA-N 431.533 1.745 0 3 IDAF COc1cc(OC)c2c(=O)cc(-c3ccc(O[C@@H]4OC[C@@](O)(CO)[C@@H]4O)cc3)oc2c1 14447731 FNCGNVIFRRKVAT-FSSWDIPSSA-N 430.409 1.297 0 1 IDAF biogenic CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Br)c2ccccc12)C(=O)NC 49115431 NYVWMGZINSXECJ-AWEZNQCLSA-N 442.335 1.521 0 1 IDAF OC[C@H]1O[C@H](n2cnc3c(NCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O 49793050 AZANWIPPJBCRNE-GDLHICMESA-N 426.260 1.357 0 1 IDAF COCC(=O)NCC1CCN(c2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)CC1 82119384 VQNAEGJIQWBONA-CQSZACIVSA-N 447.536 1.419 0 1 IDAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C1 82193626 YEJFJUGXVGNWBI-IRFCIJBXSA-N 437.500 1.014 0 1 IDAF CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccccc1 149770687 YLSBFCSLZVABMI-KRWDZBQOSA-N 432.569 1.704 0 1 IDAF COC(=O)c1cc2[nH]c([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)nc2cc1OC 586938795 RFHPLPJDZXVVSG-VOJFVSQTSA-N 449.485 1.767 0 1 IDAF CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@H](O)[C@H]2O1 2356290473 UMCAVCFWUUSMSA-DRACIFKTSA-N 432.439 1.875 0 1 IDAF C[C@]12C(=O)[C@H](O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1 2356437317 OFRQPIDILSGNKE-VKAQQMABSA-N 432.513 1.507 0 1 IDAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@](O)(COC)C(C(=O)O)=C3C1 2356773599 DCBXVGXZRNCLMM-KYEZWKSKSA-N 432.565 1.390 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2-c2ccccc2)cc1 2356852524 QQJPBUNMFPJHIO-YRXWBPOGSA-N 427.486 1.334 0 1 IDAF COc1cc(C)c(C(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@@]23O)c(O)c1 14680903 XXMVVKDVYBWXPQ-JLZLBWKASA-N 448.512 1.446 0 1 IDAF endogenous,in-man C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1 14948456 BNMQXARXSAHNCZ-HZMBPMFUSA-N 427.914 1.815 0 1 IDAF CC(C)C[C@@H](NC(=O)[C@H](C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O 26746735 HHHCHMWEUVMQER-ASLVLFSISA-N 427.501 1.921 0 1 IDAF OC[C@H]1O[C@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 48998519 STBHGUDBFRVICM-NNHNJENNSA-N 433.468 1.639 0 1 IDAF CNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Br)c2ccccc12)C(=O)NC 49115435 NYVWMGZINSXECJ-CQSZACIVSA-N 442.335 1.521 0 1 IDAF 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425.529 1.698 0 1 IDAF CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@H]3[C@@H](CO)O2)CC1 95901972 SOARVSRWKWCBLL-VARILPKDSA-N 443.544 1.584 0 1 IDAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCc1ccccn1 95906942 CYHIGVDTCJOZNR-IEZWGBDMSA-N 432.427 1.872 0 1 IDAF CC(=O)N(C)C[C@@H](O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1 96272864 SWAXUQYHWXHRRQ-GOSISDBHSA-N 429.565 1.967 0 1 IDAF CO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@@H](CC(N)=O)NC(=O)Nc1ccc(C)c(Cl)c1 103286016 PUOPVUNAOOSCGV-MNLARUNXSA-N 427.885 1.905 0 1 IDAF Cn1ccnc1S(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N)C2 114198245 BORZCQLJJAONMM-NHCUHLMSSA-N 426.542 1.987 0 1 IDAF CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ncccc2c1)C(C)C 169343553 NKUCFAOLRPHEKK-CWFSZBLJSA-N 425.533 1.913 0 1 IDAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@H](CCC(=O)O)C(=O)O 169698902 OQIOMHVSRCEPSQ-IAQYHMDHSA-N 445.428 1.396 0 1 IDAF CN(C)S(=O)(=O)c1cccc2nc(-c3nccnc3I)[nH]c12 587185986 BTVCGTNPVWVOQO-UHFFFAOYSA-N 429.243 1.875 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Cl)cc(Br)c2[nH]1)C(=O)O 587220182 QGIXUNOATJAKRT-IUCAKERBSA-N 447.673 1.283 0 1 IDAF CCOC(=O)c1nnn(C[C@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)c1C(=O)OCC 962909396 XESVRTIUVPIMAF-RBZFPXEDSA-N 434.424 1.285 0 1 IDAF O=c1n(S(=O)(=O)c2ccc(F)cc2F)ccn1S(=O)(=O)c1ccc(F)cc1F 1857553830 VMCOKDZYNRPZOI-UHFFFAOYSA-N 436.364 1.680 0 1 IDAF CC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2cc3c(c(O)c21)C(=O)C([C@@H]1C[C@@H](O)C(=O)[C@@H](C)O1)=CC3=O 15266352 VXCYZJAOJKUJMO-IEKUNIFKSA-N 442.420 1.643 0 1 IDAF biogenic Cc1c(C)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 95099445 VLEPKNCHHWTFBT-NAHSIUNUSA-N 444.436 1.003 0 1 IDAF biogenic,in-vitro NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(NS(=O)(=O)c4ccccc4F)CC1)[C@@H](C3)C2 473081382 CGPSAYFSIYKTQP-REZNSDQESA-N 435.521 1.433 0 1 IDAF CN1CCN(c2ccc3nc(-c4ccc5c(c4N)CCN(S(C)(=O)=O)C5)[nH]c3c2)CC1 586954818 HMHFXHUJIYBWMN-UHFFFAOYSA-N 440.573 1.882 0 1 IDAF CC(=O)CC(=O)NCCNC(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570492 IZNSKJSQGCQDEM-NFBKMPQASA-N 440.452 1.714 0 1 IDAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4(CCOC4)C3)n2)cc1OC(F)F 653679805 SQPYJVMJIKCNOY-KBPBESRZSA-N 446.458 1.926 0 1 IDAF CN1[C@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccccn1 2356809214 AOOCXWOHHWSCNZ-MQSCRBSSSA-N 439.535 1.690 0 1 IDAF COc1ccc(OC)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccccc2)c1 61902884 NDOLJXUUVLWIPS-OAQYLSRUSA-N 432.498 1.742 0 3 IDAF CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN4CCC[C@H]4C3)cc2)CC1 253995062 KTNLUHAPMGPGFL-KRWDZBQOSA-N 427.592 1.576 0 3 IDAF NN1C(=O)C[C@@]2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 3775495 DXEVNPQPRMJBHN-IBGZPJMESA-N 446.232 1.641 0 1 IDAF COC(=O)[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1S(=O)(=O)c1ccccc1 25412731 LIZYFJKYDPQCKP-IBGZPJMESA-N 431.514 1.441 0 1 IDAF biogenic CC(C)=CCc1c(O)n(Cc2ccc(F)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O 34090848 KERNFBKJVCJDJV-UHFFFAOYSA-N 439.447 1.448 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCCCC3)[C@H]2N1C(=O)C1CC1 95878973 JWLLLLSWHYBNMO-KMXRRQIVSA-N 425.529 1.794 0 1 IDAF COc1cccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NC4CCC4)CC[C@H]32)c1 95884709 QJLZDHUYNMHYSO-WJMWBRGCSA-N 447.532 1.895 0 1 IDAF CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCOC)O[C@H]1CO2 95891994 GZKDPSMCKMHZSQ-SUMDDJOVSA-N 448.520 1.361 0 1 IDAF Cc1cc(O)ccc1-c1nc(N2CCOCC2)nc2c(N(C)CCO)cc(C(=O)O)nc12 169698822 MGYLUYGLQNUBMI-UHFFFAOYSA-N 439.472 1.669 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4c(F)cccc4F)nc23)N1 205025965 BWBZPWQKFLHSHP-NSIKDUERSA-N 426.387 1.769 0 1 IDAF O=C([C@H]1CN(c2ncc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)CCO1)N1CCCC1 221067191 PCMHMYPSVUHJCO-OAHLLOKOSA-N 442.911 1.568 0 1 IDAF CS(=O)(=O)c1cncc(-c2ccc3ncc(-c4cncc(S(C)(=O)=O)c4)n3n2)c1 299834202 KXZIRVSHPRZKKS-UHFFFAOYSA-N 429.483 1.660 0 1 IDAF CC(=O)CC(=O)NCCNC(=O)C[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587754069 IWLWIYDRNOJKJY-NSPYISDASA-N 442.329 1.939 0 1 IDAF O=C(O)C1=C[C@H](O)[C@H](O)[C@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)O1 2356631244 WDPSTRJURLRBJC-ONTRVFCTSA-N 428.349 1.297 0 1 IDAF O=C1CN([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)C(=O)c2ccccc2N1 777377 ULYFZINFCHGNFQ-OAQYLSRUSA-N 436.512 1.141 0 1 IDAF CCCCOC(=O)N[C@@H](CN(C)C(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O 13763402 PLZFKXOAWSFIFV-WBVHZDCISA-N 447.492 1.292 0 1 IDAF Cc1cc(N2CCN[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1 35272737 NQPBHEDOJDMNSV-KRWDZBQOSA-N 435.488 1.184 0 1 IDAF O=C(O)CC[C@@H](NC(=O)c1cccc(CNc2ccc(OCC(=O)O)cc2)c1)C(=O)O 72109759 VSCSQRYIDPBYNC-QGZVFWFLSA-N 430.413 1.810 0 1 IDAF CCc1nc(C)cc2cc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc12 84690746 YUOCIQWVHNFJED-NODPJGRNSA-N 433.896 1.906 0 1 IDAF CCCNC(=O)N1CC2(C1)CN(C(=O)COC)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95868631 WSIMLQHJGMBSIL-KRWDZBQOSA-N 430.505 1.372 0 1 IDAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(NC4CCCCCC4)nc32)[C@H](O)[C@@H]1O 96900765 CJXSZFPENLDBGN-QTQZEZTPSA-N 446.552 1.927 0 1 IDAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)N[C@H](CC(=O)O)C(=O)O 144352319 ROLFUJWXUIPIFT-QMTHXVAHSA-N 447.469 1.474 0 1 IDAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3c(O)nc(O)nc3[nH]2)C(C)C)cc1 586938337 QGNBTCXFWJSZRT-ZDUSSCGKSA-N 434.478 1.076 0 1 IDAF OC[C@@H]1COCCN1c1nc(O)c(-c2nc3ccccc3s2)c(N[C@@H]2CCCNC2)n1 1772605229 QMODCXLHSCHFRL-ZIAGYGMSSA-N 442.545 1.820 0 1 IDAF Cc1c(Oc2cnc(C(=O)N[C@@H](CO)CCC(F)(F)F)cn2)ccc2c1B(O)OC2 1772650281 WVMNGDXALFWNQB-GFCCVEGCSA-N 425.172 1.228 0 1 IDAF CNc1cc(F)cc2c3c(N4CC[C@H](N)C4)[nH]c(CNC(=O)c4cccnn4)nc-3nc12 1857767564 ZVQIYGGVTXJTNN-LBPRGKRZSA-N 435.467 1.501 0 1 IDAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(COC)C(C(=O)O)=C3C1 2356773598 DCBXVGXZRNCLMM-KEPILALOSA-N 432.565 1.390 0 1 IDAF CN1[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2CC1CC1 2356821855 GFKRMQREEZOEBG-AKFKNWHVSA-N 439.604 1.399 0 1 IDAF CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(C[C@H]3CCCO3)C(=O)[C@@]12C 36389029 QWWAQTBHVCIMSG-KCYCFVLESA-N 442.512 1.846 0 3 IDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)C1CCCCC1 61946136 AHKBAATWJXKTGZ-WAOWUJCRSA-N 449.596 1.841 0 3 IDAF O=C(O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C[C@@H]2[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccccc3)[C@H]12 13496395 GBYMFODZINXBOP-GEJZDRKSSA-N 442.518 1.994 0 1 IDAF CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2)CC1 28652682 RNWYDLCDLWENRX-UHFFFAOYSA-N 440.548 1.435 0 1 IDAF O=C(N[C@@H]1c2ccccc2CC[C@@H]1O)n1c(=O)n(CCN2CCOCC2)c2ccccc21 40956562 CNYUCQIDCSCYGQ-FCHUYYIVSA-N 436.512 1.741 0 1 IDAF CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H](O)C=C[C@]1(O)COC(=O)c1ccccc1 85880932 VBAXWWJTLJNJHX-URFJDIBFSA-N 426.421 1.663 0 1 IDAF biogenic NC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1 96933626 ZQXLBWNYCMNOJV-LBPRGKRZSA-N 437.407 1.095 0 1 IDAF CC1(COCc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)COC1 142935158 VHYAHDGHXLDCRL-SFHVURJKSA-N 428.485 1.814 0 1 IDAF Cc1ccc([C@H]2[C@@H](C(=O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)o1 169687275 ASCJKQMJZOBPAI-IRXDYDNUSA-N 431.514 1.945 0 1 IDAF CC(=O)N1[C@@H](C)C(=O)N2c3ccccc3[C@]3(C[C@@H](n4cnc5ccccc5c4=O)C(=O)O3)[C@H]21 238767693 NUQCPGVGUYQPOZ-JPMSKPCNSA-N 444.447 1.703 0 1 IDAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@@]12O 257578816 VWIPRLLXWTUBOM-PWOUEYDMSA-N 434.485 1.143 0 1 IDAF endogenous,in-man CN[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1O)Oc1ccc(Cl)cc1 653744976 JRJLTNUYQIAALX-RJZJTGBASA-N 449.759 1.813 0 1 IDAF COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)[C@@H](O)CN3CCOCC3)ncc12 1772593979 YVJJTGMRPLEKCH-HKUYNNGSSA-N 426.477 1.522 0 1 IDAF CC[C@H](C)CO[C@H]1[C@H](OC(C)=O)[C@@H](OCC(C)C)[C@@H](OC(C)=O)[C@@H](O)[C@H]1OC(C)=O 2356457144 FBOTWQGAPFMJTD-NBXIKACHSA-N 432.510 1.629 0 1 IDAF OC[C@H]1O[C@@H](n2c(NC3CC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13607486 GFAHSTMZEOIITL-NVQRDWNXSA-N 429.502 1.304 0 1 IDAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H](CC)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49113115 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442.501 1.806 0 1 IDAF CC=C(C)C(=O)O[C@@H]1C[C@@H]2OC(=O)[C@]3(CO)C[C@H]4O[C@@]35C[C@@]2(O)[C@](C)([C@H](O)C5=C4C)[C@H]1C 2356756706 FOZQBGDKDRNWNN-GZKUHTDLSA-N 448.512 1.168 0 1 IDAF COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)C(=O)N4)CC2)c1 15942309 VQKQZQNMYYRXGN-CQSZACIVSA-N 444.513 1.733 0 3 IDAF CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1 20688287 CMESMMCRWDAVDD-UHFFFAOYSA-N 432.631 1.006 0 3 IDAF CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3cc(OC)cc(OC)c3)ccc21 8599083 CDICUYVTHBBSRB-UHFFFAOYSA-N 436.442 1.976 0 1 IDAF CCCC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)NCCCOCCCCOCCCN 13835266 GTYFXVBEUXLZPK-NRFANRHFSA-N 437.581 1.888 0 1 IDAF O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CCN(C(=O)[C@H]3CSCN3)C[C@H]12 25207337 IVAWGPZQQZHTRE-RTBURBONSA-N 440.500 1.760 0 1 IDAF biogenic CSCO[C@@]1(C)CO[C@](C)(CC(=O)OC[C@@H]2O[C@@H](N3C=C(C)CNC3=O)C[C@@H]2O)C1 26489755 BBTHGUJSULHFPL-RHVZCBDQSA-N 444.550 1.599 0 1 IDAF CC(C)=CCn1c(OCC(C)(C)N)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C 38254149 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437.540 1.950 0 1 IDAF C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(CC(=O)NC)c3)ncc2Cl)c1 473108229 LGZQGMCNBJXRSZ-UHFFFAOYSA-N 440.895 1.975 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cccc(OCc3ccccc3)c2[nH]1)C(=O)O 587221876 QYZUXOFIMFULQG-GDBMZVCRSA-N 440.456 1.446 0 1 IDAF NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1 653768311 BODXESHAEGUASH-DLTLXFJOSA-N 449.349 1.504 0 1 IDAF O=C(O)[C@H]1CCNC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 1857635516 RLJFWJCNMMEHNR-PWRODBHTSA-N 447.491 1.719 0 1 IDAF Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCO[C@H](O)[C@@H]4O)c4ncccc43)cc2)n1 1857769763 DVPIZGHATJQUGE-KWOQKUFVSA-N 447.495 1.683 0 1 IDAF CCN1C[C@@]2(CO)CC[C@H](OC)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 2356393826 UHNPYKHYGFRMJT-ZYWNVCTNSA-N 449.588 1.448 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NCc3ccc(OC(F)(F)F)cc3)CN12)NC1CC1 2356809643 ARTLHHTUPSYQJO-JFIYKMOQSA-N 440.466 1.675 0 1 IDAF 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CCO[P@](=O)(COCCOn1cnc2c(N)ncnc21)OCC(=O)OC(C)(C)C 28769366 XVKLWCCEXUVMHJ-GDLZYMKVSA-N 431.386 1.399 0 1 IDAF O=C(O)CCNC(=O)Nc1cc2c(cc1Cl)nc(O)n1nc(C(=O)O)c(C(=O)O)c21 29061235 XTPMDAVRVJTKCO-UHFFFAOYSA-N 437.752 1.234 0 1 IDAF OC[C@H]1O[C@@H](n2cnc3c(CCSc4nc5ccccc5s4)ncnc32)[C@H](O)[C@@H]1O 29126768 SCDARDPGMCPTSL-HALQFCHDSA-N 445.526 1.382 0 1 IDAF COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cncnc4)cc3)NC(=O)NC1=O)C2 58655412 WYDYTZMGSQLLBJ-QHCPKHFHSA-N 429.436 1.843 0 1 IDAF CCOC(=O)[C@@H]1CC(n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@H]1C(=O)OCC 95597077 AQBCLTAIABWYDV-QZTJIDSGSA-N 442.468 1.700 0 1 IDAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95727008 LSNBZWFNDZRHDQ-AQRPEHNKSA-N 446.591 1.380 0 1 IDAF CCCN1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1[C@@H](C(=O)NCCOC)[C@@H]2CO 95879502 KWWJDNNDYJXNHB-GFRNBQLOSA-N 443.519 1.791 0 1 IDAF CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)NC1CCC1)[C@@H]2CO 95880882 GZXIYBRCPIZAPS-YJMBLLCNSA-N 425.529 1.985 0 1 IDAF Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)c3cccnc3)[C@H](CO)O2)cc1 95905302 MMLQXIDLCPRRRW-IHPCNDPISA-N 433.530 1.397 0 1 IDAF Cc1ccncc1C(=O)CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F 210864792 KDJMCWFVMKOTLZ-ZQIUZPCESA-N 449.433 1.948 0 1 IDAF O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Br)[C@H]1O)c1ccccc1 1857617929 QFMOPTFZDZRSCT-HLIPFELVSA-N 449.301 1.100 0 1 IDAF CCCCCOC(=O)[C@H](C)N[P@@]1(=O)CO[C@H](Cn2cnc3c(N)ncnc32)CO1 1857649600 QYRBYBHUEUEKHF-WZJAAPJDSA-N 426.414 1.686 0 1 IDAF CCN1C[C@H]2CC[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 2356784025 MYFUTIANCJXPLS-GXLFPPGZSA-N 435.561 1.274 0 1 IDAF O=C(C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCCCC1=O 55042521 MMXNLQRWEOTJED-KRWDZBQOSA-N 440.466 1.525 0 3 IDAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS[C@@H]12)OCc1ccccc1 3940138 MKBBOQYCGLQYLG-UEXGIBASSA-N 425.510 1.924 0 1 IDAF O=C(N[C@H](Cc1ccccc1)C(=O)CNCC(=O)N1CCC[C@@H]1C(=O)O)c1ccccc1 28106986 WPGNBXOKKGNCRD-WOJBJXKFSA-N 437.496 1.262 0 1 IDAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3ccccc32)C1)C(=O)O 71329152 OGCHVEMYHSXDJE-MMACOIQUSA-N 426.498 1.943 0 1 IDAF O=C(CN1CCOCC1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1cccc(F)c1 95794800 OWZCKVYBUJDCSY-LADGPHEKSA-N 439.531 1.699 0 1 IDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Cc2ccccc2)O1)NC1CCCC1 95884738 LCEHHOVSJWFFSX-YSFYHYPLSA-N 430.545 1.814 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1 95899492 FXINGHTZOQSVHK-JXYHXMIBSA-N 448.516 1.199 0 1 IDAF CC(C)c1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccc(F)cc3)[C@H](CO)O2)nn1 95906256 SAURXEQFVCKCQE-IEZWGBDMSA-N 426.514 1.818 0 1 IDAF O=C(Cc1cccnc1)N[C@@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO 95907088 DZKRMZUNSVPHCK-ZRBLBEILSA-N 435.528 1.921 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC2CCOCC2)[C@@H](C(=O)NCCC)[C@@H]1CO 100139714 HJWCSFSTZQGMQF-ZSJGOKQNSA-N 429.561 1.798 0 1 IDAF CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C(=O)O)OC(=O)[C@@H]5O[C@]54[C@]3(C)C(=O)C[C@H]12 100235383 GRWNQQFCIXHAHI-PFJSJYQDSA-N 436.501 1.304 0 1 IDAF in-vitro CNCCNC(=N)N1C=CC[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(COC)C(C(=O)O)=C3C1 103524871 WESSJJLYGLHJPD-ORDITMOKSA-N 432.565 1.535 0 1 IDAF biogenic,in-vitro CN(C)c1ccccc1CNc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205032126 NZZJCKSQVSIHFI-DHDCSXOGSA-N 433.476 1.557 0 1 IDAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4nc(Cl)c[nH]c-4n3)c2c1)N1CCOCC1 586956686 GASYBCPIBUYNFP-UHFFFAOYSA-N 446.876 1.900 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)C(=O)O 587221065 URJXZLFSXGAPHK-BDAKNGLRSA-N 436.774 1.539 0 1 IDAF NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCC2)c1N 4340537 FPSZAPYKHPDDLY-UHFFFAOYSA-N 445.501 1.254 0 3 IDAF O=C(N[C@@H](Cc1ccccc1)C(=O)CNCC(=O)N1CCC[C@@H]1C(=O)O)c1ccccc1 28106992 WPGNBXOKKGNCRD-VQTJNVASSA-N 437.496 1.262 0 1 IDAF CCOC(=O)[C@@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)NC(=O)c1cccnc1 29343464 VSYIMPIHYCRTTC-AEFFLSMTSA-N 425.441 1.566 0 1 IDAF CC1(C)N=C(N)N=C(N)N1c1ccc(Cc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)cc1 29414511 HCOFYJAPURVXIB-UHFFFAOYSA-N 446.563 1.648 0 1 IDAF NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1Nc1nc(Nc2cnn(C[C@H]3CCCN3)c2)ncc1Cl 84690261 NZSZVQMHSLFGDA-BBAXIROVSA-N 428.928 1.910 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1 95901039 IZHKYGZZVSGRFT-JXYHXMIBSA-N 441.484 1.481 0 1 IDAF C[C@@H]1CN(Cc2c[nH]nc2C(=O)N2CC[C@H](O)C2)CCN1c1ccc(C(F)(F)F)cn1 115172536 JMNSYCRIVZUDEL-CJNGLKHVSA-N 438.454 1.741 0 1 IDAF NC(=O)c1nnc2n1C[C@H](Br)[C@@H](Br)Cc1cc(O)cc(O)c1-2 117693244 LRAINUKPIFTKSN-YUMQZZPRSA-N 432.072 1.538 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4cccc(C(=O)O)c4)nc23)N1 205026704 CRKAPKJNMRDHQQ-AUWJEWJLSA-N 434.416 1.189 0 1 IDAF O=C(CCc1ccc(O)cc1)C[C@H](CCc1cccc(O)c1)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 2356496193 FITQTWOHVZNKOP-NLPWIYRPSA-N 446.496 1.447 0 1 IDAF Cc1cc([C@H](O)[C@H](O)CO)c(Cc2ccc(N[C@@H]3CC(=O)O[C@@H]3C=C[C@H](C)O)cc2)o1 2356764866 QZRCQDUNRLFOKR-PWTJIQCXSA-N 431.485 1.598 0 1 IDAF Cc1noc(C)c1S(=O)(=O)NCCN1C[C@@H]2CN(Cc3ccc(C#N)cc3)C[C@H](C1)O2 35801532 NSAYJESLSNBXFB-BGYRXZFFSA-N 445.545 1.027 0 1 IDAF CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN4CCOCC4)nc3)c2n1 95596068 UTIYHCHOYXTXAM-UHFFFAOYSA-N 442.524 1.068 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)C1CCCCC1 95810187 UQDZIKNGRITESQ-BBTUJRGHSA-N 449.596 1.841 0 1 IDAF C[C@H](N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)NC1=NNNN1C)C(=O)O 142162302 MTJFYHNYFJERSW-SJCJKPOMSA-N 430.896 1.323 0 1 IDAF CCCC(=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 253688425 PZXGWDJLYNSNCY-VJSSDTGWSA-N 440.577 1.519 0 1 IDAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(OCCN(C)C)cc3[nH]2)[C@@H](C)O)cc1 586938272 PUMBIRRKCABPQL-VLIAUNLRSA-N 448.545 1.912 0 1 IDAF COC(=O)c1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cn1 587185271 JOBDGSDWALQPNG-UHFFFAOYSA-N 427.158 1.292 0 1 IDAF CCCCC[C@H](O)C=C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1CC=CCCCC(=O)NC(CO)CO 2356579747 IRAOUIWKWHBHDC-LILSUDLASA-N 427.582 1.428 0 1 IDAF COCCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc3c(c2)OCO3)C[C@@H](CO)O1 61928445 XXYRCQRBXNPZEG-MAUKXSAKSA-N 442.476 1.005 0 3 IDAF CC(=O)N1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc4c(c3)NC(=O)CS4)C2)CC1 203474560 YSGPWJXCIPPALY-MRXNPFEDSA-N 430.530 1.274 0 3 IDAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@@H](C)[P@](C)(=O)O 13733578 ATJFRSLOLWYGSV-JLSDUUJJSA-N 427.482 1.719 0 1 IDAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 48998825 IMLDALVKYYZVDM-QTQZEZTPSA-N 440.504 1.926 0 1 IDAF CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O 82166293 XQULVSWHXSBLSF-LPHOPBHVSA-N 448.589 1.348 0 1 IDAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)Cc3ccccc3OC)C2)c1 82214046 IFZKPLIRSLFAEP-LEWJYISDSA-N 442.512 1.541 0 1 IDAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](C)C(=O)N2 82237158 DDHCOIZKFXFDEI-YLJYHZDGSA-N 430.549 1.559 0 1 IDAF COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O 95554436 LGTSOSBLPBFOHW-LSCFUAHRSA-N 443.397 1.218 0 1 IDAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccncn1 95907197 FGSBDXCXVONGMI-UWWQBHOKSA-N 435.431 1.491 0 1 IDAF COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4cc(C)ccc4-n4nccn4)C[C@H]3C2)n1 116822911 APQGLVKBFQOHIN-IYBDPMFKSA-N 435.488 1.591 0 1 IDAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4c(-n5nccn5)ccc5c4OCO5)C[C@H]3C2)n1 116824576 HWRPYXCBWKYHSC-HOTGVXAUSA-N 433.472 1.611 0 1 IDAF CC(=O)N1CCN(c2ccc(C)cc2)C(=O)[C@H]1[C@@H](O)C(=O)Nc1ccc2c(N)nccc2c1 117615432 NAIJZRKUPCZCLM-NHCUHLMSSA-N 447.495 1.689 0 1 IDAF CN(C)CCOc1ccccc1OCC(=O)NC[C@H](O)CN1CCc2ccccc2C1 1772597919 HBQRDBQJOLFTNW-NRFANRHFSA-N 427.545 1.541 0 1 IDAF COc1ccc(C(=O)N2CCc3cc(OS(N)(=O)=O)c(OC)cc3C2=O)cc1OC 1857596996 BAXHBRCNLMJMDZ-UHFFFAOYSA-N 436.442 1.133 0 1 IDAF COc1cc([C@@H]2OC[C@@]3(O)[C@H](c4ccc(O)c(OC)c4)OC[C@]23OC(C)=O)ccc1O 2356331195 YFFCEARGDVTSAJ-KJJMTIBFSA-N 432.425 1.991 0 1 IDAF CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(O)cc2)n2cc(CCO)nn2)CC1 13478036 PZHCQDCQQCUZHO-IBGZPJMESA-N 445.520 1.382 0 3 IDAF COc1ccc2c(c1OC)C(=O)O[C@@]2(O)C(=O)c1cc2c(cc1CCN(C)C)OCO2 13408938 UKJIWJFVLRNRTP-JOCHJYFZSA-N 429.425 1.735 0 1 IDAF biogenic CN(C(=O)CCCS(=O)(=O)c1ccc2c(c1)CN1CC(=O)NC1=N2)C1CCCCC1 26936618 KZOMCLCXEPSTPO-UHFFFAOYSA-N 432.546 1.965 0 1 IDAF CCCCC[C@H](CC(=O)NO)C(=O)N1NCCC[C@H]1C(=O)N[C@H](CC(C)C)C(C)=O 85641041 DILZZJSTCKLTDC-KURKYZTESA-N 426.558 1.694 0 1 IDAF biogenic Cc1cc(O)c([C@@H](c2ccc(C(F)(F)F)cc2)c2c(N)n(C)c(=O)n(C)c2=O)c(=O)o1 103237758 OKPRDHIBDHJOQO-CYBMUJFWSA-N 437.374 1.832 0 1 IDAF CCN(CC)C[C@@H]1CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21 115070862 LQOLIQZWICBAKX-QGZVFWFLSA-N 425.533 1.621 0 1 IDAF O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12 145819031 OYYYHDBKUSSICK-YLJYHZDGSA-N 425.466 1.442 0 1 IDAF COC(=O)[C@@]1(C)N[C@@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 169301080 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444.392 1.015 0 1 IDAF in-man C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)C1CC1 95702230 QTIJDOJTNOHQTC-OZVIIMIRSA-N 440.338 1.933 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)CC2CC2)[C@@H](C(=O)NCC2CC2)[C@@H]1CO 95879595 DAROIOMPLNTGNA-MFVXPZGWSA-N 425.529 1.698 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1 95905674 GWKFRHXVKPHPFG-SESVDKBCSA-N 447.557 1.326 0 1 IDAF CC(C)NC(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO 95906655 VOJUQPGUUMBJPN-PVAVHDDUSA-N 433.958 1.625 0 1 IDAF O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccccc1F 95908182 RDGNRWNQTDLRBG-AYOQOUSVSA-N 432.496 1.907 0 1 IDAF O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2CC3)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 100668064 COQWDTHYTCXEBF-OKYOBFRVSA-N 431.562 1.132 0 1 IDAF CC1(C)c2cc(OC[C@@H](O)[C@H](O)CO)ccc2C(=O)c2c1[nH]c1cc(C(=O)O)ccc21 116890415 TZPWDMSUGGCORF-QZTJIDSGSA-N 425.437 1.829 0 1 IDAF O=C1CN=C(n2cnc(C3(O)COC3)c2)C=C2c3cccc(-c4ccc(F)nc4)c3CCN12 149139688 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1.545 0 1 IDAF NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)c1ccc2ccccc2c1 29251365 DQFDAQRZRGSNBP-PMACEKPBSA-N 433.464 1.626 0 1 IDAF CC(=S)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O 72125157 RDCKPMBIWWEQQP-OBJOEFQTSA-N 446.570 1.081 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)S(C)(=O)=O 95726916 IBNYWMPBUFPLGG-SPYBWZPUSA-N 448.545 1.255 0 1 IDAF COC(=O)[C@H](C)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12 169352018 UUAXQOKZCIDQKY-JTQLQIEISA-N 432.383 1.815 0 1 IDAF C[C@@H]1C[S@](=O)[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1 207400352 WPZDYCILLWZIQO-GCKLOKCRSA-N 429.477 1.842 0 1 IDAF NS(=O)(=O)c1ccc(-c2noc([C@@H]3[C@H]4C[C@@H]4CN3C(=O)COc3ccccc3)n2)cc1 299856069 HMEVXKJAJJNSOM-LJHODMEESA-N 440.481 1.982 0 1 IDAF O=C1Cc2c3c(n(-c4nc(S)ncc4C(=O)Nc4cccc(F)c4)c2O1)OC(=O)C3 587946831 YPCVMOQCPHJLNK-UHFFFAOYSA-N 426.385 1.870 0 1 IDAF COc1cccc(C(=O)Nc2cc3cnc(NCCN4CCOCC4)cc3n(C)c2=O)c1 653878487 MLEAZQZFVDCJFM-UHFFFAOYSA-N 437.500 1.939 0 1 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442.541 1.315 0 1 IDAF COCCOCOC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 27898516 VKHQKJIIXMHWOW-HSZRJFAPSA-N 438.436 1.307 0 1 IDAF CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2)cc1 28089817 BRCUVPAXYQULRV-UHFFFAOYSA-N 435.479 1.383 0 1 IDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](Cc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 40620181 MTSXLWMUMULHAP-QKZKPRJSSA-N 431.558 1.305 0 1 IDAF CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 82199199 CZYOLTRQLYZTQW-RBUKOAKNSA-N 436.549 1.921 0 1 IDAF CN(C)Cc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@H](CO)O2)nn1 95677152 JOZKTRAUEBYZEE-ZWOKBUDYSA-N 446.508 1.189 0 1 IDAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@H](CO)O2)nn1 95907990 BDZIUCAOVCBDSU-JUXOCIIHSA-N 444.532 1.795 0 1 IDAF C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc2c(c1)OCO2 145054072 INLSUMDDLYPPBQ-PJJXNUOTSA-N 448.443 1.781 0 1 IDAF CCCC(=O)[C@H]1C(=O)[C@H](C[C@@H]2C(=O)[C@@H](C(=O)CC)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O 169719661 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COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@@]3(C)[C@H]([C@H](C)O)O[C@@](C)([C@H]2O)[C@@H]3O)c1C 299846038 BSRDUXPTQGXEQN-ROHUYMDVSA-N 434.485 1.500 0 1 IDAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ccccc4Cl)[C@@H](O)[C@H]3O2)cn1 2356334592 JXYTVZVACUGEOD-SQFBREILSA-N 434.924 1.155 0 1 IDAF COc1ccc(C2=C(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)C=C3[C](O)C=C(O)C=C3O2)cc1O 2356855616 BDBPNLYRTMGZOU-OGSWCDHWSA-N 447.416 1.114 0 1 IDAF Cc1nc2ccc(CNc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 13821839 ZACSMGRZQZVJSZ-ZDUSSCGKSA-N 445.457 1.348 0 1 IDAF CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCCc1ccccc1 14952634 GZNYGENYMOZQAC-IBGZPJMESA-N 431.514 1.924 0 1 IDAF COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2ccccn2)N(CCCO)[C@H]1c1ccccn1 28970701 SODJDWBWSHXLAH-QGFMHUBQSA-N 427.457 1.105 0 1 IDAF Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@H]4CCNC4)CC3)c2)n[nH]c(=O)c1C 45354835 SPTBVSCVCJAIRX-KRWDZBQOSA-N 441.507 1.011 0 1 IDAF N=C(N)NCCC[C@@H](NC(=O)c1ccc(OC(=O)c2c[nH]c3ccccc23)cc1)C(=O)O 73168936 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CC(=O)CCC[C@H](C)[C@@H]1C=C[C@](C)(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)CC1 2356639988 KTKUDUWUIRLZEZ-FGUDWRIRSA-N 427.538 1.067 0 1 IDAF COc1cc(C[C@H](CO)O[C@@H](CO)[C@H](OC)c2cc(OC)c(O)c(OC)c2)ccc1O 2356657464 HIJPNHPIXAZIDF-UPKQVVFYSA-N 438.473 1.792 0 1 IDAF COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNC(=O)Nc3ccccc3)[C@H](O)[C@H]2O)cc1 2356864506 VVLAJRKZQQVMBT-YHELAOLJSA-N 429.473 1.012 0 1 IDAF CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2C1CCOCC1 2356867674 WULYDALRVJVVQO-LSWJPFSZSA-N 426.561 1.408 0 1 IDAF CN1[C@H](CCC(=O)NCc2ccco2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(F)cc1 2356870125 XNLXZFKHSCXVQR-SYYKKAFVSA-N 428.508 1.888 0 1 IDAF CC(C)COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 61945456 MNAJUJYQFCFYAB-LNLFQRSKSA-N 439.557 1.527 0 3 IDAF COc1ccc(-c2nnn(CC(=O)N(C3CC3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC 95755250 JEZHXFMCQQCLFK-CQSZACIVSA-N 442.520 1.796 0 3 IDAF CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1cccc(F)c1)C(=O)O 29467969 MKWZVPYAIKDALZ-JYJNAYRXSA-N 445.582 1.256 0 1 IDAF CN(C)c1cccc(Oc2nnnn2[C@@H]2CO[C@@H]3[C@@H](NCc4cccc(C#N)c4)CO[C@@H]32)c1 36362761 DNIAZIFBDBZWRD-DXBBTUNJSA-N 447.499 1.900 0 1 IDAF biogenic CC(=O)N[C@@H]1CSc2ccccc2N(CCC(=O)NCc2ccc(C(=N)N)cc2)C1=O 43015084 WJXOWOUXVFOYQG-QGZVFWFLSA-N 439.541 1.621 0 1 IDAF O=Cc1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 49068104 UVRDBYCTYIOLMI-UHFFFAOYSA-N 426.408 1.814 0 1 IDAF C[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCOCCN1CCNCC1 82083641 DZAXYSJUHAIELO-MRXNPFEDSA-N 447.561 1.470 0 1 IDAF CC[C@H](O)[C@@H]1[C@@H]2CC[C@H]3CC=C4O/C(=C5\OC(=O)C(CO)=C5OC)[C@@H](CO)[C@@H]4[C@H](CC2)N31 85532466 WCBOUPDFUVYGHU-VYRXSPHBSA-N 447.528 1.573 0 1 IDAF biogenic,in-vitro C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)CN(C)C)C23CN(C(=O)C2CCOCC2)C3)cc1 95668523 HCVCHWAVTGNBIT-YCBHKXQMSA-N 441.572 1.576 0 1 IDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccncc2)O1)NCc1ccncc1 95885721 FIQBPAVSMAZNFW-MBDNFAEBSA-N 426.517 1.292 0 1 IDAF C=c1[nH]/c(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)c(O)c1C(=O)OCC 169690423 WGYYAESXUAFEDE-WQRHYEAKSA-N 437.452 1.292 0 1 IDAF CCCn1c(N)c([C@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3cccc(F)c32)c(O)nc1=O 962896302 BPDSZQRDBKOOKL-DYZYQPBXSA-N 430.358 1.485 0 1 IDAF CS(=O)(=O)c1cccc(N=c2[nH]c(N[C@H]3CC[C@H](O)CC3)c(Cl)nc2C(N)=O)c1 1857616312 VGCLJAOOIOGEJV-UMSPYCQHSA-N 439.925 1.513 0 1 IDAF C[C@H](O)[C@H]1OC(=O)c2c1cc1c(c2O)C[C@H](C)[C@@]2(C[C@@]3(C[C@H](O)C(=O)O3)C[C@@H](C)O2)O1 2356466732 QTQCQKPBJYDKHV-MFWAEQGJSA-N 434.441 1.497 0 1 IDAF CCCCCC[C@H](O)C=COC(=O)[C@@H]1[C@H](C)OC(=O)[C@H](C)[C@H](O)[C@](C)(O)[C@@H](O)[C@H]1C 2356474047 ALINAPXPPYTTOZ-JMAYZDEASA-N 430.538 1.681 0 1 IDAF Cc1cc(C)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4ccccc4)[C@H]32)c1 2356819088 DYWMJAWQCDNBGF-YMQHIKHWSA-N 425.554 1.793 0 1 IDAF CNCC(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@@H]2C1 2356875402 ZPWWBTZWBGRGDF-KUHUBIRLSA-N 428.439 1.893 0 1 IDAF O=C(c1cccs1)N1CCN2C(=O)[C@@H]3C[C@@H](SCc4ccco4)CN3C(=O)[C@H]2C1 36364811 YFMQKZRTOSFLCP-OWCLPIDISA-N 431.539 1.911 0 1 IDAF biogenic C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccccc1 95852425 AIVZVDBTBOXKNA-WOIUINJBSA-N 429.565 1.935 0 1 IDAF COc1cccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NC4CCC4)CC[C@H]32)c1 95884705 QJLZDHUYNMHYSO-KCLUMXDGSA-N 447.532 1.895 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1 95905670 GWKFRHXVKPHPFG-HLAWJBBLSA-N 447.557 1.326 0 1 IDAF CCCNC(=O)c1ccccc1N1CCN(CCCn2c(O)c3n(c2=O)CCC3)CC1 169716678 SPZPSYRPTLPZNS-UHFFFAOYSA-N 427.549 1.654 0 1 IDAF O=C1[C@@H]2[C@H]3CC[C@@H]([C@@H]4C[C@H]34)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 261103185 GWEHWQYNZHXNCX-AXGBLAMUSA-N 445.589 1.212 0 1 IDAF N[C@@H](Cc1nc2cc(Br)cc(Cl)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587221077 URYDTPXYFQWCRE-DTWKUNHWSA-N 447.673 1.283 0 1 IDAF COC(=O)[C@@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)[C@@H](C)O 1142490621 KWKRAZXMOCFDLV-IVIKEIPHSA-N 435.473 1.687 0 1 IDAF CN(C)C(=O)CCc1cnc2c(c1)c(N)c(C(=O)NCc1ccc(F)cc1F)c(=O)n2O 1772625205 BZKKUHPYPOFQBB-UHFFFAOYSA-N 445.426 1.445 0 1 IDAF COC(=O)C1=C(CN2CCOCC2)NC(c2ncccn2)=N[C@@]1(C)c1ccc(F)cc1 1857596268 FBCYVBPXPPNKCF-QFIPXVFZSA-N 425.464 1.640 0 1 IDAF CCOC(=O)c1ccccc1OS(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1 1857618148 LCNCHKPDBOXWGX-UHFFFAOYSA-N 430.826 1.761 0 1 IDAF CC(=O)O[C@@H]1C[C@]2(O)[C@@]3(CC(=O)[C@@]4(C)[C@@](OC(=O)c5ccccc5)(OC[C@]42C)[C@@H]3O)[C@@H]1C 2356460644 DRLNBLDHYHVWJM-BHTPCSBMSA-N 444.480 1.619 0 1 IDAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(C)cc3)[C@@H]21 2356854119 RLPVIQFLPADNGJ-OHNKGQGDSA-N 441.553 1.493 0 1 IDAF CCCN(CCc1ccc(C(C)C)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O 13778790 XSLMSJXDVXJCAZ-CEWLAPEOSA-N 431.533 1.790 0 1 IDAF NCCN(CCO)CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1 82069283 BZXOOYLNFOEJIJ-GOSISDBHSA-N 446.573 1.459 0 1 IDAF COc1ccc2cc(-c3cnnn3[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)ccc2c1 103281300 LZNUFKZBGFPSQI-CEWLAPEOSA-N 449.467 1.786 0 1 IDAF Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)CC(F)(F)C4)nc23)c(C(F)(F)F)n1 473107756 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C[C@@H]1N=C2N[C@@H](CCC=CCCCO)C[C@@H]3CCC(=C1C(=O)OCCCCNC(=N)N)N23 2356852966 QVBWPFUGEJRDOH-BZSNNMDCSA-N 446.596 1.740 0 1 IDAF COCC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 61922057 SBYAEQQHLNEWQQ-TYNCELHUSA-N 444.326 1.169 0 3 IDAF CC[C@@H]1C(=O)NCCN1C(=O)C[C@]1(c2ccc(OC)cc2)CC(=O)N(CCC(C)C)C1=O 11968152 OSXFOLHPRZDXAT-NTKDMRAZSA-N 443.544 1.865 0 1 IDAF O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NC1CCCCC1 95677927 VZTWMEPVNSFWIB-BHIYHBOVSA-N 426.510 1.628 0 1 IDAF CCC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@H]21 95887651 LJZGTTWSAOWWCB-OKYOBFRVSA-N 426.460 1.517 0 1 IDAF COc1ccc(C(=O)N2C[C@@H]3CN(c4cc(N(C)C)nc(C)n4)C[C@H]3C2)c(-n2nccn2)c1 116828412 JGQYRFZBGGORTR-IRXDYDNUSA-N 448.531 1.649 0 1 IDAF O=C(NC1CC1)c1cccnc1N1CCN(C(=O)Nc2cnc3ccccn3c2=O)CC1 169313109 CKEDNQIXLCEJSE-UHFFFAOYSA-N 433.472 1.336 0 1 IDAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2ccccc2[nH]1 587226025 RLLIUNRBVRSATK-TYILLQQXSA-N 444.536 1.056 0 1 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O=C1CSCC(=O)Nc2cccc(n2)NC(=O)CSCC(=O)Nc2cccc(n2)N1 40915025 IYJAYCBMPMQCFJ-UHFFFAOYSA-N 446.514 1.411 0 1 IDAF CCC[C@@H](C(=O)NC[C@@H]1N=Cc2cncnc21)N1C(=O)C[C@H]1C(=O)OCc1ccccc1 49933384 TXDQUMKPEQOZKH-FHWLQOOXSA-N 435.484 1.579 0 1 IDAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)Cc3ccccc3OC)C2)c1 82214047 IFZKPLIRSLFAEP-RTWAWAEBSA-N 442.512 1.541 0 1 IDAF O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 95675815 CAUJNQQMPJLGLW-HSALFYBXSA-N 430.480 2.000 0 1 IDAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)NC[C@H]1C 95687403 FJULPRZAUVEBKO-STXHMFSFSA-N 427.505 1.823 0 1 IDAF CC(C)OC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C 95810293 FYUBIBUWDYYNKH-JZXOWHBKSA-N 425.530 1.279 0 1 IDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCc2cnnn2CCCC1=O 95838293 NJZPXWDDBMYIMJ-LVCYWYKZSA-N 430.553 1.330 0 1 IDAF C=c1nns/c1=c1\[nH][nH]c(=O)\c1=C/c1cn(C)c2cccc(OCc3ccncc3)c12 169725258 BHYASENHIKAOEA-PTWQKYQPSA-N 430.493 1.546 0 1 IDAF CC(=O)O[C@H]1[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CC[C@@H](O)[C@@]3(C(C)=O)C2)OC[C@@H](O)[C@@H]1O 238764965 OIZXWVSYFUMRPK-NVTTYYAUSA-N 428.522 1.328 0 1 IDAF Cc1ccc(CC(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@H]23)cc1 473121633 QICQEDBCTMRKEM-HAXDFEGKSA-N 439.472 1.920 0 1 IDAF COc1cc(Nc2ncc(F)c(=NCC3CCN(C)CC3)[nH]2)cc(-n2nnnc2C)c1 473135908 VUOXSNHBJYLQOK-UHFFFAOYSA-N 427.488 1.828 0 1 IDAF COC(=O)[C@]1(C)[C@H](O)CC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@H]3C(=O)C[C@@H]12 2356411569 SVMFGPCJDDIVQK-RDAQPQQTSA-N 435.561 1.955 0 1 IDAF COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)c1 9493391 RWHJGZDPYNZKCP-IBGZPJMESA-N 445.472 1.297 0 3 IDAF CCCCO[C@H]1C[C@@H](C(=O)NCCO)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 4547193 QSKIEZCHKXVDJP-BBRMVZONSA-N 428.913 1.866 0 1 IDAF COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(/C=C\CO)cc2OC)cc(OC)c1O 14616753 KGKBPBGUUPLXPV-XSXCZSQGSA-N 436.457 1.905 0 1 IDAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 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441.444 1.318 0 1 IDAF Cc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1Br 587221586 WSVHYMUXYANECV-VHSXEESVSA-N 427.255 1.458 0 1 IDAF CCOC[C@@H]1C(=O)[C@@]23[C@@H](C(=O)C[C@H]1[C@H]2O)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O 2356565609 FGAPYAJNPFGUCX-JZYMXSAISA-N 436.545 1.913 0 1 IDAF COC(=O)c1cccc(C(=O)N2CCN3C(=O)[C@@H](CC4CCCCC4)NC(=O)[C@@H]3C2)c1 25221789 XETGUUOIIIYWMX-MOPGFXCFSA-N 427.501 1.595 0 1 IDAF biogenic CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)NCc4ccccc4)OC(C)(C)O[C@H]3[C@@H]2O1 28764503 UTBXWHUKFAQRCJ-JEWRLFTDSA-N 429.491 1.436 0 1 IDAF CCCC[C@@H](O[P@@](=O)(CC[C@H](N)C(=O)O)Oc1ccccc1)C(=O)NCC(=O)O 103233342 GTWJLOPTCJSWGL-IMMPKLGKSA-N 430.394 1.837 0 1 IDAF CCS(=O)(=O)c1ccccc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586922544 PMJZQOZWLSTEKV-UHFFFAOYSA-N 442.541 1.774 0 1 IDAF C/C(=C/CCn1cc(CC(C)(P(=O)(O)O)P(=O)(O)O)nn1)CC/C=C(\C)CO 1857574869 NAFABFCGOVACRW-MHJUWLSHSA-N 437.370 1.947 0 1 IDAF 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CS(=O)(=O)NCc1nnc(SCC(=O)N2CCCCCC2)n1-c1ccc(F)cc1 1341315 DKPHFVZVJVWBBT-UHFFFAOYSA-N 441.554 1.950 0 1 IDAF CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](O)C=C[C@@]1(O)COC(=O)c1ccccc1 14489450 VBAXWWJTLJNJHX-DZCCDHAISA-N 426.421 1.663 0 1 IDAF biogenic C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)cc2)C1=O 14965153 DNCVZNVETAOAJO-PPYZAHLJSA-N 441.937 1.078 0 1 IDAF in-vitro NS(=O)(=O)c1nnc(NC(=O)CCNCc2cc(=O)oc3cc(Cl)ccc23)s1 27743047 HTCXYVHODSQMOP-UHFFFAOYSA-N 443.894 1.064 0 1 IDAF O=C(CN1CCC[C@H](NS(=O)(=O)c2nc3ccc(Cl)cc3[nH]2)C1=O)N1CCCC1 73167400 WUESRISJSXUOKK-AWEZNQCLSA-N 439.925 1.108 0 1 IDAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)CC(=O)N2 82165621 SWXXJJVJMFUZLX-IBGZPJMESA-N 430.549 1.561 0 1 IDAF O=C(NCCc1ccccc1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1cccnc1 95880020 VLCWMJULRTXIMA-MHOPESGUSA-N 444.535 1.766 0 1 IDAF NCCOCCOCCNCc1ccc(CNC(=O)c2csc3ncnc(O)c23)cc1 1857544291 XXSSTXDGPFWKPY-UHFFFAOYSA-N 445.545 1.408 0 1 IDAF Cc1ccc(CN2CC[C@@H]3[C@@H]2C(=O)NC[C@@H](CCC(=O)N2CCC(O)CC2)N3C)cc1 2356824845 GZHLXWRYNGXWNI-KJXAQDMKSA-N 428.577 1.132 0 1 IDAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3[C@@H](CCN3C3CCCCC3)N2C)CC1 2356852627 QRPQHNOJOOFTMP-SJBKTWHCSA-N 448.608 1.384 0 1 IDAF C/C(=C/c1c[n+](Cc2ccc3c(c2)OCO3)c(N)[nH]1)Cn1[nH]c(=O)n(-c2ccccc2)c1=O 203471263 GZZISCFKBWJFMV-DHDCSXOGSA-O 447.475 1.406 0 3 IDAF CNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 3648858 CYNYZJZATHHBED-UHFFFAOYSA-N 436.443 1.834 0 1 IDAF CCCCN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O 3789178 TVNFJIFNBOSWEF-UHFFFAOYSA-N 425.355 1.949 0 1 IDAF CN(C1CCCCC1)S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccn3)CC2)C1 20511459 ICCCNQHXKMOXCW-LJQANCHMSA-N 449.621 1.952 0 1 IDAF CN1CCN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)CC1 26942430 CHCOHXHICVVGKB-NRFANRHFSA-N 447.605 1.630 0 1 IDAF COc1c(C)c(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)c(OC)c2ccccc12 27418456 SZWPPHYMRWTNTJ-GVDBMIGSSA-N 428.441 1.323 0 1 IDAF COC(=O)Cn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82209021 JHDLMGKCMJSQTK-GOSISDBHSA-N 436.468 1.819 0 1 IDAF C[C@H]1Cc2c(OC(F)F)cccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)n1C 147041019 MPSKSVRATAKHNQ-ZDUSSCGKSA-N 434.443 1.739 0 1 IDAF NC(=O)[C@@H]1CCN1S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 212154716 GKVNLBZPBZWHJU-KRWDZBQOSA-N 427.461 1.780 0 1 IDAF CCCCCC[C@@H](O)/C=C\C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](C)[C@@H](O)[C@](C)(O)[C@@H](O)[C@@H]1C 238767418 IOPKEIRLUYIXEC-AQGHAUBVSA-N 430.538 1.476 0 1 IDAF O=C1C[C@@]2(CNC(=O)N1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963447639 LVYVULFRXQZWKQ-GAJHUEQPSA-N 432.436 1.744 0 1 IDAF COc1cc(-c2oc3cc([C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O 2356536434 VPNOLKBQGMQPBN-RNZNMVENSA-N 446.408 1.128 0 1 IDAF CNCCNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(COC)C(C(=O)O)=C3C1 2356854963 QXTJEVWYWKVACH-ZDJBCULESA-N 434.581 1.411 0 1 IDAF N=C(N)Nc1ccc(F)c(N2C[C@H](C(=O)N[C@H](CC(=O)O)c3cccnc3)CC2=O)c1 36269135 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O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1)N1CCCCC1 95887750 HWBWJNULPIZKLY-NCYKPQTJSA-N 434.508 1.978 0 1 IDAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccccc1)[C@H](C3)C2 169306363 AIHUEZKHRMINIK-QOTMVBCBSA-N 449.598 1.547 0 1 IDAF CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@@]1(Br)C4=C(CC[C@]31C)C(=O)OC4)[C@@H]2O 299839311 SGIPSDPMJUVEID-LFGMFVMYSA-N 439.302 1.621 0 1 IDAF Nc1nc(N)nc([C@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)n1 963239616 XNFMGLYTCLDKBD-FDDCHVKYSA-N 427.468 1.669 0 1 IDAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)ccc1O 2356866003 VLWLUTAOORYOKQ-HXNQTSKKSA-N 448.424 1.131 0 1 IDAF C[C@@H]1[C@@H](NC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CCC[C@H]1C 251920111 UPTOPFRVQHSYLM-AOIWGVFYSA-N 443.610 1.723 0 3 IDAF CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)C(=C3SCC(O)CS3)S(=O)(=O)[C@H]12 27903312 MCQGWOVSZYCHAA-SUTFURLSSA-N 449.572 1.224 0 1 IDAF Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 73138395 LRYSHDDWCVYSPV-UHFFFAOYSA-N 432.435 1.404 0 1 IDAF O=C(Nc1nccs1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCCC1 95884624 WZQJIBXYFKEECF-OXXUSNJHSA-N 428.514 1.624 0 1 IDAF O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CCCC1 95903236 DZIFQUZGFVHCNY-WDSOQIARSA-N 428.526 1.709 0 1 IDAF O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3cccnc3)nn2)O[C@H]1CO)c1ccccc1 95904793 MJNRELKOMIWXAQ-LMNJBCLMSA-N 443.529 1.617 0 1 IDAF CN1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1 112942371 KANIKZLNGVDVBI-HNNXBMFYSA-N 430.530 1.577 0 1 IDAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCC2)C(=O)[C@H](O)CO)c1 117302116 GATXKKLWGGRITB-CIAFKFPVSA-N 429.561 1.478 0 1 IDAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cnncc2[nH]1 586935815 JBROFGLVZHOTPQ-LBPRGKRZSA-N 429.911 1.461 0 1 IDAF NS(=O)(=O)c1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587606867 IWHNLPRVLSZUDI-LAUBAEHRSA-N 438.417 1.849 0 1 IDAF [C-]#[N+]c1ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)cc1F 1772600912 SBNBHZFUAUBLGK-FXAWDEMLSA-N 448.462 1.574 0 1 IDAF O=C(COc1ccc2c(cnn2[C@H]2CCNC2)c1)NC[C@H](O)CN1CCc2ccccc2C1 1772607196 TXYOLEJQJXMWPZ-VXKWHMMOSA-N 449.555 1.485 0 1 IDAF COc1cc(C=CC(=O)O[C@@H]2[C@H](O)O[C@H](C3CCCC3)[C@@H](O)[C@H]2OC(C)=O)ccc1O 2356447932 JTKYBIJTBZOIIA-CSEOROSGSA-N 436.457 1.526 0 1 IDAF O=C(NC1CCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(-n4cccn4)cc3)[C@H]21 2356449505 PJCNSVZRMVGINO-DEPCRRQNSA-N 441.557 1.105 0 1 IDAF COc1ccc(C(=O)Cn2c(=O)c(CCC(=O)O)nn3c4ccccc4nc23)cc1OC 3642680 AEWZLQMPHQVZPN-UHFFFAOYSA-N 436.424 1.962 0 3 IDAF O=C([C@@H](O)CO)N1CC=C(c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 3982516 GVYOPGVBTFTTBR-QAPCUYQASA-N 447.419 1.187 0 1 IDAF COC(=O)c1cccc(C(=O)N2CCN3C(=O)[C@H](CC4CCCCC4)NC(=O)[C@H]3C2)c1 4260109 XETGUUOIIIYWMX-RBUKOAKNSA-N 427.501 1.595 0 1 IDAF biogenic Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NC[C@@H]3CCCO3)cc1CC2 20510552 LUKAAEKZZKSRCE-INIZCTEOSA-N 428.489 1.318 0 1 IDAF NCCC[C@H](NC(=O)c1ccc(SCc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)O 29341525 TWMPDTBJNMXLSH-KRWDZBQOSA-N 441.513 1.720 0 1 IDAF Cc1cc2nnc(C(=O)N[C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(C)n2n1 29550558 CUZPJHYJBVWOAD-ZUOKHONESA-N 442.430 1.317 0 1 IDAF Nc1ncnc2c1ncn2[C@H]1O[C@H](/C=C/C=C(Br)Br)[C@@H](O)[C@H]1O 49793121 BCDSHLUHZGRYEC-PDVQQHBBSA-N 447.087 1.215 0 1 IDAF CCCOCCn1c(=O)nc(N2CCC(O)CC2)c2nnc(-c3ccc(OC)nc3)cc21 73166055 ZUWZPDPVBJJOHJ-UHFFFAOYSA-N 440.504 1.645 0 1 IDAF O=C(NCC1CCCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)CC1CC1 95884596 ZDTYRDGQWDVLBB-JRSMBCBASA-N 427.545 1.835 0 1 IDAF CC(C)(Oc1ccc(N2CCOCC2)cn1)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 100075803 FQJZZTVOUBXBSP-ZYYCTCNBSA-N 442.560 1.872 0 1 IDAF CC(C)C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@H](C)C(=O)O 299805883 XTBIUZOMGBQNBK-VNQPRFMTSA-N 431.426 1.441 0 1 IDAF O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COCC2 1857569232 AOGGNJBZAATDJF-UHFFFAOYSA-N 426.347 1.508 0 1 IDAF CC1(C)Cc2cc(NC(=O)c3cnn4cc(C(N)=O)cnc34)c(N3CCOCC3)cc2O1 1857580465 HBIARFMLDXJMQN-UHFFFAOYSA-N 436.472 1.631 0 1 IDAF CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21 3422280 LANQDYYHBMIBCM-UHFFFAOYSA-N 442.497 1.747 0 3 IDAF CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 4547185 QSKIEZCHKXVDJP-XJKSGUPXSA-N 428.913 1.866 0 1 IDAF C[C@@H](Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13473303 HSGFDJRPCOJARA-HZMBPMFUSA-N 441.444 1.781 0 1 IDAF COc1ccccc1OC[C@@H](O)CNCC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1 27104403 LXDCNDLUKHSICP-QAPCUYQASA-N 440.500 1.523 0 1 IDAF C[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3cc2O)[C@@H]1O 71789486 UMWXTVDNHZRTBS-SKCKGXGISA-N 444.392 1.417 0 1 IDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(O)cc2)OCc2cn(nn2)CCCC1=O 95818378 YNSZNIPNNMZZOV-KGVIQGDOSA-N 445.564 1.640 0 1 IDAF O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)C1CCC1 95900097 XPQIGWXSEBSUCY-UPSSIMKTSA-N 430.501 1.669 0 1 IDAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CCOCC3)[C@H](CO)O2)nn1 95907988 BDZIUCAOVCBDSU-JLMWRMLUSA-N 444.532 1.795 0 1 IDAF CCN(CC)Cc1ccsc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 103171743 MFCJALLUYPZFMV-UHFFFAOYSA-N 429.524 1.908 0 1 IDAF O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1C[C@H]2C[C@H]2N1C(=O)[C@H](O)CC1CC1 145806162 NRTNVZYUQJADMK-GQAVTEOGSA-N 430.896 1.082 0 1 IDAF CS(=O)(=O)c1cc(C(=O)O)nc2c(-c3cc(F)ccc3O)nc(N3CCOCC3)nc12 169698821 GGINTTJZPMKTKW-UHFFFAOYSA-N 448.432 1.475 0 1 IDAF CS(=O)(=O)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1 587182496 HITVRVOGQMGKFB-UHFFFAOYSA-N 432.199 1.439 0 1 IDAF CC[C@H](C)C(=O)O[C@@H]1CC[C@H](O)C2=C[C@H](O)[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)O)[C@@H]21 2356522020 UNWKHAIRWSPFAL-KXZDIVNBSA-N 442.549 1.635 0 1 IDAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(COC)C(C(=O)O)=C3C1 2356773596 DCBXVGXZRNCLMM-BXWAEZMTSA-N 432.565 1.390 0 1 IDAF Cc1noc(-c2ccccc2NC(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)n1 598719 AYAHZTBEGZFJCD-UHFFFAOYSA-N 437.522 1.855 0 1 IDAF O=C(O)CSCC(=O)N1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)[C@H]2C1 4222677 SCMSZIHJSGSVSE-OAHLLOKOSA-N 429.454 1.370 0 1 IDAF biogenic O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccccc3)CN21)NCc1cccnc1 15707936 RFKVMNQIERAPBF-ZCNNSNEGSA-N 436.516 1.241 0 1 IDAF biogenic CCC[C@H](C(=O)NC[C@H]1N=Cc2cncnc21)N1C(=O)C[C@H]1C(=O)OCc1ccccc1 49933383 TXDQUMKPEQOZKH-QRVBRYPASA-N 435.484 1.579 0 1 IDAF O=C1NCCCC[C@H]1NC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085116 VOLFFVOMJPPWQP-GDBMZVCRSA-N 440.456 1.460 0 1 IDAF CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CC[C@H](N(C)C)C4)nc3)c2n1 95597604 CBHXWFSOBALHGF-HNNXBMFYSA-N 425.541 1.497 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1C(=O)c1ccc(F)cc1 95884589 QHTBDTJLVQLHTQ-HFNSCQTQSA-N 439.487 1.913 0 1 IDAF CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@@H]1[C@H](C[C@@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 100786431 ZEBMMHUDQRRILP-FUWFWIDPSA-N 449.588 1.448 0 1 IDAF O=C(c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCO[C@@H](CO)C1 112941389 CLNBCUZWFQBNHT-MRXNPFEDSA-N 439.493 1.660 0 1 IDAF CN(C)CCS(=O)(=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1 115625324 VDXJNKYXJGOBRN-UHFFFAOYSA-N 427.530 1.905 0 1 IDAF COCC(=O)NCCNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12 115626176 RRBQBURNNDYTJA-UHFFFAOYSA-N 425.489 1.397 0 1 IDAF CCn1ncc2cc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)ccc21 142233691 NOACXJUBWDKBMI-BDHVOXNPSA-N 432.904 1.815 0 1 IDAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(C(=N)N)cc3[nH]2)cc1 586939579 AFSZFGFGCQJLKX-SFHVURJKSA-N 440.529 1.797 0 1 IDAF CCOC(=O)Cn1cc([C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)nn1 962709650 RATYVFLALYKUBV-CXAGYDPISA-N 430.358 1.862 0 1 IDAF Cc1c(C(=O)N2CCC(c3nncn3C3CC3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857581182 FJRUGVLXDDUFJH-UHFFFAOYSA-N 433.476 1.463 0 1 IDAF COC(=O)C1=C(CN2CCOCC2)NC(c2ccc(C)nn2)=N[C@]1(C)c1ccc(F)cc1 1857581204 WGHFFXBDRCEPQT-HSZRJFAPSA-N 439.491 1.949 0 1 IDAF CCCCC[C@H](O)C=C[C@@H]1[C@H](O)C[C@@H](O)[C@@H]1CC=CCCCC(=O)OC(CO)CO 2356340326 MCKWHVMNQVXLMH-AOIWZFSPSA-N 428.566 1.855 0 1 IDAF COCC(=O)N[C@@H]1[C@H](c2ccccc2)N(Cc2ccc(S(C)(=O)=O)cc2)CC[C@@]1(C)O 2356518610 WAHOFYQZPCIKMB-YTFSRNRJSA-N 446.569 1.919 0 1 IDAF COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(C=CCO)cc2OC)cc(OC)c1O 2356520351 KGKBPBGUUPLXPV-UXHICEINSA-N 436.457 1.905 0 1 IDAF Cc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4ccccc4Cl)C3)C2=O)o1 2356687107 DKUMJUWEKWXVQH-QFBILLFUSA-N 429.904 1.800 0 1 IDAF COc1ccc(Cn2c(SCC(N)=O)nc3ccc(N4CCOCC4)cc3c2=O)cc1 2976158 OVCPPLOAZGTJGA-UHFFFAOYSA-N 440.525 1.867 0 1 IDAF Cc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O 59731443 HODFNPWFPIJZLC-FFLYNUPXSA-N 430.409 1.386 0 1 IDAF biogenic CC[C@@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(CC(=O)OC)c2=O)N1 82207837 LMYVOEXVSQWANO-GFCCVEGCSA-N 442.394 1.898 0 1 IDAF CNC(=N)NC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O)[C@H](C)O 85628374 KIRROWYNFHZIDK-UDTPNQRGSA-N 439.553 1.537 0 1 IDAF biogenic,in-vitro CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN(C)C2=O 95661197 VVEJMEKDUCHOSN-CJNGLKHVSA-N 426.539 1.577 0 1 IDAF COCCN1CCN([C@H](CN2CCC(N3CCN(C)CC3)CC2)c2ccccc2)CC1 198330942 CRXHJJIAIQAMPB-RUZDIDTESA-N 429.653 1.704 0 1 IDAF Cc1ccc(NC(=O)CN2C(=O)CC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C2=O)c(C)c1 206624125 GMWOIXHXLHBKSC-QUCCMNQESA-N 436.512 1.446 0 1 IDAF COc1ccc2nc(O)n(C[C@H]3CC[C@H](C(=O)N4CCN(C(C)=O)CC4)CC3)c(=O)c2c1 299857250 DZXOSNMYFWHYIR-QAQDUYKDSA-N 442.516 1.608 0 1 IDAF OC[C@H]1C[C@@H](Nc2nc(NC3CCC3)nc(O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O 1772574256 VYQFPKQDPFOJPH-IXZQUYOESA-N 443.529 1.938 0 1 IDAF CC1(C)C(=O)NCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 61969827 YHPDQGYRHSADBS-OAHLLOKOSA-N 426.439 1.133 0 3 IDAF O=S(=O)(Cc1ccccc1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1Oc1ccccc1 25408731 HAXWLCKLHFLBJK-XWSJACJDSA-N 443.485 1.292 0 1 IDAF biogenic COC(=O)C[C@@H](C(=O)O)N1CCC(Nc2nc(-c3ccc(C(=N)N)cc3)cs2)CC1 27080797 OZAJBBZJZBUQOI-INIZCTEOSA-N 431.518 1.987 0 1 IDAF CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(NO)cc2)n(CCCC)c1=O 28232403 IPLKNOZGZJSWIW-UHFFFAOYSA-N 435.506 1.998 0 1 IDAF Cc1nc[nH]c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O 28564003 RHTBQGNSMWIGIR-UHFFFAOYSA-N 429.502 1.447 0 1 IDAF CC(C)Nc1ncc(-c2cc(N)cc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 28964124 QSQHURJFJLCPEH-UHFFFAOYSA-N 448.531 1.495 0 1 IDAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O 82236142 CDFMEZNZGLPNSP-OAQYLSRUSA-N 430.549 1.643 0 1 IDAF CC(=O)OC[C@@H]1CC(n2ccc(=O)n(C(=O)c3ccccc3)c2=O)C[C@H]1COC(C)=O 95598112 SFVVTAKWNGSXBI-ROUUACIJSA-N 428.441 1.392 0 1 IDAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C 95688502 XCHGKOIROWQQCM-QYWGDWMGSA-N 448.564 1.539 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C 95852605 GFYKHFIYTSXVMY-CBGDNZLLSA-N 434.581 1.749 0 1 IDAF O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccccc1F 95906759 NHEDWHWRIISCEU-NSISKUIASA-N 436.505 1.719 0 1 IDAF O=C(Cc1cccnc1)N[C@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO 95907090 DZKRMZUNSVPHCK-VABKMULXSA-N 435.528 1.921 0 1 IDAF O=c1ccn(COCCCS(=O)(=O)NCc2cccc(SCC3CC3)c2)c(=O)[nH]1 116099218 LXWSBEWDGWECGG-UHFFFAOYSA-N 439.559 1.523 0 1 IDAF C[C@H]1COCCN1c1nc(N2CCC(N)CC2)nc2nc(-c3cccc(C(N)=O)c3)ccc12 142519701 UESDUQXLYDHGFS-HNNXBMFYSA-N 447.543 1.943 0 1 IDAF C[C@H]1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)n1C 147100278 GTAKQYAMAIOIFO-ZDUSSCGKSA-N 447.333 1.900 0 1 IDAF Cc1cc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@]4(CCOC4)C(=N)N3)c2)no1 147257250 NANBXYNQJCOJPZ-OALUTQOASA-N 436.465 1.744 0 1 IDAF Cc1c([C@@H](O)CN2C[C@@H]3[C@H](C2)CN3C[C@H](O)c2ccc(C#N)cn2)ccc2c1COC2=O 205504400 HXYIKMIUGXJBHT-PMQPGWGVSA-N 434.496 1.315 0 1 IDAF CN(C)C(=O)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1 587183457 ZMRPNTRJUJMOOH-UHFFFAOYSA-N 425.186 1.738 0 1 IDAF Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCOC[C@H]4O)nc4c3ccn4C)cn2)n1 1857768409 APIVEMQPMAEJCG-IFMALSPDSA-N 446.511 1.839 0 1 IDAF COc1cc(-c2cc(=O)c3c(O)c(O[C@@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)c(O)cc3o2)ccc1O 2356332920 LORQHSFIQJBWBT-BDYLLPJVSA-N 446.408 1.821 0 1 IDAF CC(=O)O[C@@H]1C[C@]2(O)[C@@]3(CC(=O)[C@@]4(C)[C@@](OC(=O)c5ccccc5)(OC[C@]42C)[C@@H]3O)[C@H]1C 2356460647 DRLNBLDHYHVWJM-ZBWUWUCRSA-N 444.480 1.619 0 1 IDAF Cc1nn(-c2ccccc2)c2c1c(C)c(CCC(=O)NCCN1CCOCC1)c(=O)n2C 21041947 MMOPKQONFWHVEQ-UHFFFAOYSA-N 437.544 1.722 0 3 IDAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(Br)c3=O)[C@@H]2N1CC1CCCC1 206064157 MSERBTZMOXWXQH-CLROSIBMSA-N 425.323 1.938 0 3 IDAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 14813809 NUFNGCDVYZKSKE-BUBWGRDRSA-N 446.408 1.086 0 1 IDAF endogenous,in-man COP(=O)(OC)OC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1 26378312 RQRICFVIKCFTEV-DOMZBBRYSA-N 440.345 1.269 0 1 IDAF O=C(NC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1cccc(Br)c1 28473544 SKFWLOWKPLIHHW-AKHDSKFASA-N 434.334 1.203 0 1 IDAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O 48999542 RMYXKRUUQXYXBV-QTQZEZTPSA-N 440.529 1.875 0 1 IDAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O 59735933 KIWXLHWYSZKGIL-NKIPCBGZSA-N 430.409 1.422 0 1 IDAF CC1(C[C@@H](O)C(=O)N2N=CC[C@H]2C(=O)NCc2cc(Cl)ccc2-n2cnnn2)CC1 88386001 DFCALGNNWMBORT-JKSUJKDBSA-N 431.884 1.070 0 1 IDAF CN1CCN(C(=O)c2cccc(CN3CCN(C(=O)n4nnc5ccccc54)CC3)c2)CC1 95574963 TZFCIGJOLOZNDQ-UHFFFAOYSA-N 447.543 1.605 0 1 IDAF COc1cc(O)c2c(=O)c(O[C@@H]3O[C@](C)(O)C[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 95913545 NRZJKIBAKVYSDO-YFNREYABSA-N 446.408 1.435 0 1 IDAF biogenic,in-vitro COc1ccc(N2C(=O)[C@@H]3C=C[C@@H](n4[nH]c(=O)n(Cc5ccccc5)c4=O)C[C@H]3C2=O)cc1 105507457 UUVVWBZBKOWYBO-MISYRCLQSA-N 446.463 1.702 0 1 IDAF COc1cccc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@H]3OC[C@H](c4ccccc4)O[C@H]23)c1 653693475 YPKOBAJBQISMCY-ZAXUBTDZSA-N 442.464 1.855 0 1 IDAF 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DZIFQUZGFVHCNY-BHIYHBOVSA-N 428.526 1.709 0 1 IDAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(I)c1 115071667 HLVQBVSZDYTDDV-UHFFFAOYSA-N 440.241 1.392 0 1 IDAF CCN1C[C@@]2(OC)CCC[C@]34[C@H]5C[C@@H]6[C@H](OC)[C@H]5[C@@](O)(C[C@H]6OC)[C@](O)([C@@H](OC)[C@H]32)[C@H]14 255262505 RKBFEMRBRGHDEZ-GEEKUPEASA-N 437.577 1.053 0 1 IDAF COc1ccccc1N1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccc3)[C@H]2O)CC1 2356833708 KIZJPSSMQMSXRL-BAHGYDIPSA-N 425.529 1.460 0 1 IDAF Cn1c(=O)c2c(nc(OC[C@@H]3COC(C)(C)O3)n2Cc2ccccc2Cl)n(C)c1=O 10003386 LWXWZCSDHQPSPB-CYBMUJFWSA-N 434.880 1.666 0 1 IDAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@@H]1CCCCNC1=O 82081987 HHJIBWOMHICOOU-KDOFPFPSSA-N 442.472 1.610 0 1 IDAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCc2ccccc2C1 95904763 ZYWFDADVHWCCSN-NNWRFLSQSA-N 444.553 1.848 0 1 IDAF O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCc2ccccc2C1 95904765 ZYWFDADVHWCCSN-FCEUIQTBSA-N 444.553 1.848 0 1 IDAF O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccccc1F 95908187 RDGNRWNQTDLRBG-MNEFBYGVSA-N 432.496 1.907 0 1 IDAF CC[C@H](C)Oc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1 116101246 AZZLKAXBBBPKGN-JKSUJKDBSA-N 439.534 1.759 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc(C(=O)O)cc4)nc23)N1 205047956 SWGHVCQXVOPXBC-AUWJEWJLSA-N 434.416 1.189 0 1 IDAF CC(C)(C)OC(=O)N1CC2(CC[C@]23c2[nH]cnc2C[C@H]2C(=O)N4CCC[C@H]4C(=O)N23)C1 963227000 ZUWHQRXLTWZGDZ-DFFLPILJSA-N 427.505 1.394 0 1 IDAF O=C1N=C2NNC(C3CCN(c4ccc(OC(F)F)cn4)CC3)=C2[C@@H](C(F)(F)F)[C@H]1O 1857592866 WPLMWKZFZLCVRZ-TZMCWYRMSA-N 447.364 1.739 0 1 IDAF O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)[C@@H](c1ccc(C(F)(F)F)nc1)CO3 1857601503 HCEPLKRFRYQEBZ-LLVKDONJSA-N 449.341 1.917 0 1 IDAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1 61902710 UOFUBNMHHFQWHJ-FQEVSTJZSA-N 442.534 1.811 0 3 IDAF CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 777316 KMFPDKBODKXKMT-SFTDATJTSA-N 444.576 1.969 0 1 IDAF O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 2964754 HXWAAAJGQMWCHF-UHFFFAOYSA-N 441.594 1.789 0 1 IDAF Cc1cc(=O)n2nc(N3CCC[C@H]3C(=O)NCCCN3C[C@@H](C)C[C@H](C)C3)sc2n1 13147258 PNKOOWZWQWLUHD-ZOBUZTSGSA-N 432.594 1.912 0 1 IDAF CSCC[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 24985121 HWTSIUCMYWYGMD-ZWKOTPCHSA-N 441.509 1.796 0 1 IDAF biogenic COc1ccc(CNC(=O)CCCC(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1 27728228 SGFIPSZIWUZUDM-UHFFFAOYSA-N 446.481 1.827 0 1 IDAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 49113645 WYCWBDKQPDPEEL-WVSUBDOOSA-N 426.477 1.536 0 1 IDAF COc1cccc(-n2c(O)c3[nH][nH]c(C(=O)CN4C(=O)c5ccccc5C4=O)c-3c2=O)c1 169689601 WLXQMYZCZUZGGW-UHFFFAOYSA-N 432.392 1.792 0 1 IDAF CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@H](CC(=O)O)C(=O)CF 197975602 DCOFJYKNJPKGOK-APWZRJJASA-N 445.447 1.417 0 1 IDAF COc1ccc(=NC(=O)Cc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2OC)[nH]n1 1857607172 ASLHTFSCTBXBQZ-UHFFFAOYSA-N 445.483 1.732 0 1 IDAF O=C(CCc1ccc(O)cc1)C[C@H](CCc1cccc(O)c1)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O 2356496190 FITQTWOHVZNKOP-FCUGFLGKSA-N 446.496 1.447 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O 2356714538 AKSOODVGSHGQHA-PJVZLEMVSA-N 438.613 1.734 0 1 IDAF O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](c2ccccc2)C[C@@H]1O 40510595 XNKURTYISKMSJH-AXFHLTTASA-N 434.167 1.221 0 1 IDAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)N[C@H]3CCCCNC3=O)cs2)c1 82082967 STCDJABJCYVIEN-LRDDRELGSA-N 446.529 1.731 0 1 IDAF CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@@H](CC)COC)C1 82196391 PVFZXPDDRLXKEF-HNNXBMFYSA-N 443.548 1.828 0 1 IDAF CCC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95710270 IATBCRBLTWBEBV-SLEUVZQESA-N 428.327 1.933 0 1 IDAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95714972 DHKXXLZGLOQMBT-ZOCZFRKYSA-N 447.557 1.996 0 1 IDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCc2cn(nn2)CCCC1=O 95849644 AIVZVDBTBOXKNA-DXIQSLLYSA-N 429.565 1.935 0 1 IDAF CN(C)CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1C 95880585 PORBXFIYMQAQEV-MPJJRAAHSA-N 442.535 1.316 0 1 IDAF O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCc2ccccc2C1 95904766 ZYWFDADVHWCCSN-ILWGZMRPSA-N 444.553 1.848 0 1 IDAF O=c1nc2n(c(O)c1[C@@H](c1ccc(F)cc1)c1c(O)nc3n(c1=O)CCS3)CCS2 101491954 UEPOVVVJRSIASS-NSHDSACASA-N 446.485 1.742 0 1 IDAF COc1ccc([C@H](c2c(O)c3cc(C)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 103237778 RMKPTASYAAHGOM-QGZVFWFLSA-N 449.463 1.975 0 1 IDAF COCc1cccc(-c2nc(N3CCOCC3)nc3c(NCCO)cc(C(=O)O)nc23)c1 143045979 UTKYWDFDQIZSFU-UHFFFAOYSA-N 439.472 1.777 0 1 IDAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=C[C@@H]4C(Cl)=NN[C@@H]4C=C3)CC1)C2 261101554 GJZAAYLTKIWMKI-JKSUJKDBSA-N 428.924 1.748 0 1 IDAF CC[C@H](COC)Nc1nc(N2CC[C@@H](NC(=O)COC)C2)nc2cc(OC)c(OC)cc12 299876290 FJXOJEYTXBCWQL-HUUCEWRRSA-N 447.536 1.825 0 1 IDAF O=C1CCc2cc3nc(Cn4cc(I)c(C(=O)O)n4)[nH]c3cc2N1 587184970 HJVRNQNQVJTTRN-UHFFFAOYSA-N 437.197 1.995 0 1 IDAF CCc1ccccc1-n1c(C)cn2c3c(=O)n([C@H](C)c4ncnn4C)c(=O)n(C)c3nc12 621431412 CVUGTTROPOINIX-CQSZACIVSA-N 432.488 1.747 0 1 IDAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ccccc4Cl)[C@H](O)[C@@H]3O2)cn1 2356334591 JXYTVZVACUGEOD-FAZLWPCISA-N 434.924 1.155 0 1 IDAF Cc1c(O)c(C)c2c3c1O[C@H](c1ccc(O)cc1)C[C@@H]3O[C@@H]1[C@H](O2)O[C@H](CO)[C@@H](O)[C@H]1O 2356521048 IAQOOCVBIITHOV-MQLPTLAISA-N 446.452 1.496 0 1 IDAF CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C 61931338 HVYSPNPOYLKEEZ-ZSKVKKPNSA-N 437.290 1.751 0 3 IDAF CC(C)C[C@@H](NC(=O)C1CCN(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)CC1)C(=O)O 15958250 LFGKSTXMMGLRGH-UYAOXDASSA-N 428.533 1.892 0 1 IDAF biogenic COc1ccc(-n2ncc(C(=O)NCCCN3CCN(C)CC3)c2C2CCNCC2)cc1 20575043 IQDSDGUVSKTAFT-UHFFFAOYSA-N 440.592 1.715 0 1 IDAF COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@H](c2ccccn2)N(CCCO)[C@@H]1c1ccccn1 28970712 SODJDWBWSHXLAH-CADBVGFASA-N 427.457 1.105 0 1 IDAF 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MSSXDTAEWFZRTE-HOIZRSIZSA-N 444.480 1.788 0 1 IDAF CN1CC2(C1)C(N)=N[C@](C)(c1cc(NC(=O)c3ccc(F)cn3)ccc1F)CS2(=O)=O 214066971 SZIHHSLDDKJFCU-IBGZPJMESA-N 449.483 1.297 0 1 IDAF CC(=O)N[C@@H](CS[C@H](/C=C/C=C/C=C\CC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O 238742704 DQZAODKDYPISGR-FFIQXXPOSA-N 429.491 1.437 0 1 IDAF O=C1NCC[C@@H]2[C@H](c3ccccc3)[C@H](O)C(=O)N2CCCCN[C@H](c2ccccc2)[C@H]1O 238772299 DJVJIXPENPIGEU-ISBRNDMJSA-N 437.540 1.334 0 1 IDAF COC(=O)c1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cn1 587185002 HVLMYWSNRAAOQH-UHFFFAOYSA-N 427.158 1.297 0 1 IDAF CCN(CC)C(=O)COc1cc2c(-n3[nH]c(-c4ccccn4)nc3=N)ncnc2cc1OC 653689456 XTOMALQBBUJVLC-UHFFFAOYSA-N 448.487 1.941 0 1 IDAF CSc1ncnc2c1c1sccc1n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 1772576647 KVQGYGASXJATOI-AKAIJSEGSA-N 433.404 1.096 0 1 IDAF COc1cccc(CN2CC3(C2)C(=O)N(Cc2ccc(C)o2)C(=O)[C@H]2C[C@@H](O)CN23)c1 2356290395 RJLIIXDJUGFJRI-YLJYHZDGSA-N 425.485 1.155 0 1 IDAF Cc1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(Cc4ccc(Cl)cc4)C3)C2=O)o1 2356521075 ILZJVCHVPPGDKV-HKUYNNGSSA-N 429.904 1.800 0 1 IDAF O=C1C=C[C@]23CC[C@H](O)C[C@H]2Oc2ccc(cc23)C=CC(=O)NCCCNCCCCN1 2356568948 HAKVMCMKZIHCOX-SWHJIRTISA-N 439.556 1.806 0 1 IDAF Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)c(=O)n4C)C[C@H]2C)cc1 13110806 POVKHDUMLFDCGU-MRXNPFEDSA-N 442.541 1.445 0 3 IDAF aggregator Cc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)[C@@H](C)O)nn1 36386762 AWRVUNQNVZTGLS-CTNGQTDRSA-N 436.601 1.567 0 3 IDAF CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N1CCNCC1 61959246 LUCUXTDUHAFNLH-INIZCTEOSA-N 427.505 1.138 0 3 IDAF CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nnc(C)s3)CS(=O)(=O)[C@@H]12 26569790 VYFJNQISJFPEOA-AAEUAGOBSA-N 447.560 1.146 0 1 IDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(Nc4ccccc4)nc32)[C@@H](O)[C@@H]1O 29406121 IMLDALVKYYZVDM-CQSHLORDSA-N 440.504 1.926 0 1 IDAF CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3cccc(O)c3)CO[C@H]12 45245659 SGNUSUBHPHHKGU-IYWMVGAKSA-N 428.393 1.866 0 1 IDAF O=C(Cc1ccccn1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1 95796448 WYNVVLFFXKOHGG-GGAORHGYSA-N 428.492 1.901 0 1 IDAF COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cn(C)cn5)C4)c3C2)cc1C 113568053 YREZRUIJVAWUSX-INIZCTEOSA-N 448.531 1.811 0 1 IDAF Cn1cnc2cc(-c3ccc(OC[C@@H]4CCCN4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O 115625350 ULFUJVVHOXLJKU-WMZOPIPTSA-N 435.528 1.945 0 1 IDAF N#Cc1cc(-c2nc(-c3cccc4c3CC[C@H]4NCCO)no2)ccc1OC[C@@H](O)CO 202704031 WQSNKTBQWRFZCI-OXJNMPFZSA-N 436.468 1.576 0 1 IDAF CCc1cc2c(C(N)=O)nn(CC(=O)N3[C@H](C(=O)NCC(F)=C(C)C)C[C@H]4C[C@H]43)c2cn1 206558972 WUPOLNOXVARGLR-JLZZUVOBSA-N 442.495 1.462 0 1 IDAF CC(=O)O[C@@H]1[C@H]2[C@@H](O)[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](O)[C@@H](O)C[C@@H](C)[C@@]13OC2(C)C 238770993 GXEBTQQOZPQEKD-UEWJCKJZSA-N 448.512 1.450 0 1 IDAF OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2F)cc1 299840167 UTSWRZLFROEVIR-UEQSERJNSA-N 433.520 1.939 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4c(cc3[nH]2)NC(=O)CC4)[C@H](C)O)cc1 586934589 HNHXBXSEHDHFHG-JEOXALJRSA-N 430.486 1.857 0 1 IDAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc4c(cc3[nH]2)OCC(=O)N4)[C@H](C)O)cc1 586938361 WUUODTONWKCQNK-YPMLDQLKSA-N 432.458 1.303 0 1 IDAF O=CN1CCC(CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@@H]2C(F)(F)F)CC1 1772603189 FDOALPPVPUVVSM-HRCADAONSA-N 441.454 1.230 0 1 IDAF COC(=O)[C@]1(C)[C@H](O)CC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@@H]3[C@H](O)C[C@@H]12 2356621025 MAYAXGHCLYHEPK-YYKQCNAUSA-N 437.577 1.747 0 1 IDAF COc1ccc(C(=O)N[C@@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)Nc4ccccc4)N3C2)cc1 2356847166 OUIQALAEZKUFCA-SBHAEUEKSA-N 436.512 1.785 0 1 IDAF O=C1O[C@@H](CNC(=S)OCCO)CN1c1ccc(-n2nnc3ccccc32)c(F)c1 28524622 YWGPUKPHIXOORI-ZDUSSCGKSA-N 431.449 1.768 0 1 IDAF CC(C)C[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O 39804936 RRVUOLRWIZXBRQ-HOJAQTOUSA-N 445.564 1.267 0 1 IDAF biogenic CC(C)[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCN(CCN)CCO 82069928 VTGAUSDFSDGKPZ-SFHVURJKSA-N 434.562 1.361 0 1 IDAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 95675821 CAUJNQQMPJLGLW-XUVXKRRUSA-N 430.480 2.000 0 1 IDAF CCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCN(C)CC1 95881017 ODTGZRPHEOODGL-YXPKMTABSA-N 436.556 1.273 0 1 IDAF CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 95885012 IIKOQMGXYZDMSN-PASDCYSWSA-N 435.477 1.083 0 1 IDAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 95899725 ZFDFGLUEXPMDPX-GUBFDYSESA-N 444.528 1.962 0 1 IDAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2nnnn2C)n2c1COCC2)c1ccccc1 146079284 CHUPZYZQVFHPBZ-RHSMWYFYSA-N 437.504 1.914 0 1 IDAF O=C1[C@@H]2[C@@H]3CC[C@H]([C@H]4C[C@H]43)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 169295516 GWEHWQYNZHXNCX-DAUOMPHXSA-N 445.589 1.212 0 1 IDAF O=C(C[C@@H]1CC=CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO 299813806 NSUMOVJWMPQMTN-IRFCIJBXSA-N 446.519 1.983 0 1 IDAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)CO 299882164 PGWHTUARVSOXCJ-DUXKGJEZSA-N 426.513 1.921 0 1 IDAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(-n4cnnn4)ccc3[nH]2)cc1 586947448 YWQXHHIUNXDJFA-HNNXBMFYSA-N 425.474 1.663 0 1 IDAF Cn1nc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c(I)c1C(=O)O 587180140 CZAWFLIGLPWGBA-UHFFFAOYSA-N 446.226 1.670 0 1 IDAF Cc1ccnc2c1CCN[C@]2(CCC(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 963076961 UZTLFHQAQXOEPE-JOCHJYFZSA-N 445.541 1.665 0 1 IDAF Cc1cc(CNC(=O)[C@H]2CCC[C@@H](NS(=O)(=O)c3ccccc3)CN(C)C(=O)C2)no1 2356313831 FMVXKAFWXMWBTL-DLBZAZTESA-N 448.545 1.595 0 1 IDAF CC(=O)OC[C@@](O)(COC(=O)c1ccccc1)[C@@H](O)C=CCOC(=O)c1ccccc1 2356673724 OCQFOVJTJRPGIU-NZQKXSOJSA-N 428.437 1.912 0 1 IDAF CC(C)c1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccc(F)cc3)[C@@H](CO)O2)nn1 95906259 SAURXEQFVCKCQE-VDZJLULYSA-N 426.514 1.818 0 3 IDAF O=C(NCCCN1CCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 2464858 IZCXCUCLGSWCTH-UHFFFAOYSA-N 432.546 1.528 0 1 IDAF CCOC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@@H]1O 28770304 NWCZMBRQAPNYJT-RRFJBIMHSA-N 428.363 1.402 0 1 IDAF CC(=O)O[C@@H]1C[C@H](C)O[C@]2(O[C@@H](CC(=O)O)CC3=C2C(=O)c2c(O)cccc2C3=O)[C@H]1O 33824418 ZALAFWZWSLVCID-KBPXKAGOSA-N 446.408 1.129 0 1 IDAF biogenic COc1cccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NC(=O)NC4CCCCC4)CO[C@@H]32)c1 36365427 KKEAPVPAKAOVSO-WJFTUGDTSA-N 428.493 1.688 0 1 IDAF biogenic COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccncc1)N(C)[C@H]2c1ccncc1 38991869 UXLOOZWAXWHJHU-SGNKAXLRSA-N 438.484 1.038 0 1 IDAF Cc1ccc(S(=O)(=O)C[C@@H]([C@H]2C(=N)ON=C2N)S(=O)(=O)c2ccc(C)cc2)cc1 45246007 YXOPBQROGHNQKP-DLBZAZTESA-N 435.527 1.816 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)C1CC1 95702228 QTIJDOJTNOHQTC-XHBSWPGZSA-N 440.338 1.933 0 1 IDAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95730182 VSGSOHISLZISDI-XUKWKHDPSA-N 440.562 1.593 0 1 IDAF CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@@H](N(C)C)C4)n3)cc2)CC1 115622856 XGEXROOFPAVCNS-HXUWFJFHSA-N 447.587 1.888 0 1 IDAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ncc[nH]c-2n1 587045804 QCIQVHXSIPQQSF-YXWQFLTLSA-N 446.581 1.317 0 1 IDAF COC(=O)c1ccnc2[nH]c(-c3nn(C)c(C(=O)O)c3I)nc12 587180692 JQJMJTRUGGQZMV-UHFFFAOYSA-N 427.158 1.448 0 1 IDAF CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C(C)(C)C)c(F)s3)CC2)C1 653712996 CFZDPWDMBLTWNX-CQSZACIVSA-N 440.589 1.938 0 1 IDAF CC[C@H](O)[C@@H]1[C@H]2CC[C@@H]3CC=C4OC(=C5OC(=O)C(CO)=C5OC)[C@H](CO)[C@H]4[C@@H](CC2)N13 2356294927 WCBOUPDFUVYGHU-HNXQGBHYSA-N 447.528 1.573 0 1 IDAF COC(=O)[C@H](O)CS[C@H]1CCC[C@@H](C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1 2356395958 YXJPFYMQMMDSJU-HYSWKAIVSA-N 426.487 1.964 0 1 IDAF CCCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccc(C)cc3)nn2)[C@@H](C(=O)OC)C1 263590707 JXTXDXNGWSLJGU-HXUWFJFHSA-N 449.577 1.424 0 3 IDAF CC(=O)OC[C@@H]1O[C@@H](Nc2cccc(C)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13152347 GMHYNAOFGRHEHB-HGJUEJDCSA-N 437.445 1.490 0 1 IDAF C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(CCl)[C@@H]2[C@@H]2OC(=O)[C@H](CC(C)C)[C@@H]12 13437454 WYZJBFDJUPUJOF-JDWKTYAFSA-N 442.936 1.577 0 1 IDAF biogenic Nc1nc(N2CCN3C[C@@H](COc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585844 KHVFGJJNDRNHLI-HOTGVXAUSA-N 447.503 1.736 0 1 IDAF CNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1C 88244340 KQRQMDJKCCLVFL-AWEZNQCLSA-N 433.534 1.973 0 1 IDAF O=C(Cc1cccnc1)N[C@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO 95907094 DZKRMZUNSVPHCK-VJBWXMMDSA-N 435.528 1.921 0 1 IDAF CNC(=O)c1c(NC(=O)c2nc(COC)ccc2Nc2cncnc2)cnn1CCOC 140326786 CFVIGGOTMYUKHA-UHFFFAOYSA-N 440.464 1.216 0 1 IDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OCCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O 142262853 RFHXYWCLXDQCPR-BDHVOXNPSA-N 436.888 1.607 0 1 IDAF CC(C)(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OC(=O)C(C)(C)C 169335575 QXQNPPXCPHDGQM-QZDOHJIMSA-N 435.481 1.214 0 1 IDAF CNc1cc(=Nc2cccn(-c3cccc(F)n3)c2=O)[nH]n2c(C(=O)NC3CC3)cnc12 1857614605 QXGWTKISSCULND-UHFFFAOYSA-N 434.435 1.514 0 1 IDAF COC(=O)C=C(C=C[C@]1(C)[C@H](C(=O)OC)CC[C@@]2(C)[C@@H]1[C@H]1C=C[C@@]2(O)C(=O)O1)C(=O)OC 2356669256 UCOTXECPAYYBJC-ZZNVNUDCSA-N 448.468 1.253 0 1 IDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(C)=O)CC3)cc21 27885687 NFPBEEDXIKGZBL-UHFFFAOYSA-N 435.408 1.638 0 1 IDAF N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C1=O 58548082 XBRDFIWPISFORX-ROUUACIJSA-N 444.438 1.107 0 1 IDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO2 95690055 IPCOCSCQFWJAQB-SXGZJXTBSA-N 435.521 1.624 0 1 IDAF COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)O)O[C@H](CO)[C@@H]2O3)c1 95793893 RCOZULGMWMMNJR-JLGOVJKGSA-N 449.481 1.965 0 1 IDAF COCC(=O)N1CC2(C1)CN(Cc1ccccn1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95868759 BNNXPXJTAUAJPX-HXUWFJFHSA-N 436.512 1.847 0 1 IDAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CCCC1 95903537 VYEFAAIATQQIRN-NZSAHSFTSA-N 428.526 1.709 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO 95903839 YOVIKOMHMVLWHE-JZXOWHBKSA-N 426.535 1.188 0 1 IDAF COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccncc3)O[C@H]2CO)cc1 95907836 FPEIZMQCIXGPME-ACRUOGEOSA-N 442.516 1.869 0 1 IDAF O=c1nc2n(c(O)c1[C@H](c1ccc(O)cc1)c1c(O)nc3n(c1=O)CCS3)CCS2 102490430 CSKRISWBYABHFL-LLVKDONJSA-N 444.494 1.308 0 1 IDAF CCCC[C@H](O[P@](=O)(CC[C@@H](N)C(=O)O)Oc1ccccc1)C(=O)NCC(=O)O 103233339 GTWJLOPTCJSWGL-WBHWENKQSA-N 430.394 1.837 0 1 IDAF Cc1ccsc1CCNC(=O)C1CCC(C/N=c2/c(N3CCOCC3)c(O)c2=O)CC1 103533670 HQDLRYOYZBLHFE-PLRJNAJWSA-N 445.585 1.901 0 1 IDAF CCC(=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 169340080 UVIOAKNWFGGRCJ-BFMALTJLSA-N 426.550 1.129 0 1 IDAF CS(=O)(=O)c1cc(C(=O)O)nc2c(-c3ccc(O)c(F)c3)nc(N3CCOCC3)nc12 169698817 ULAXUVZZLYFJBB-UHFFFAOYSA-N 448.432 1.475 0 1 IDAF O=C1C[C@](O)(C(F)(F)F)C2=C(C3CCN(c4ccc(OC(F)F)nc4)CC3)NNC2=N1 210630616 PAFRPTJPDHTSOV-QGZVFWFLSA-N 447.364 1.884 0 1 IDAF Cn1c(=O)n([C@H]2CC[C@H](C(N)=O)CC2)c2c3nc(-c4cnn(CCO)c4)ccc3ncc21 261105572 HJEAAYNELPFMHP-CTYIDZIISA-N 435.488 1.356 0 1 IDAF O=S(=O)(O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2c1 586946689 OOBCEHYQABOTKG-CYBMUJFWSA-N 437.499 1.934 0 1 IDAF O=S(=O)(O)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1 587183369 UYWKMJNFNCBTFS-UHFFFAOYSA-N 434.171 1.282 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(OCc3ccccc3)cc2[nH]1)C(=O)O 587223591 WWESNLNOWZXHLE-RDJZCZTQSA-N 440.456 1.446 0 1 IDAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](N)CCCNC(N)=O)[nH]c2c1 587260532 YOPZQRXFVWMXSI-ZDUSSCGKSA-N 432.506 1.821 0 1 IDAF CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCN)[C@H](O)C[C@H](O)C=CC=C[C@H]1CCC[C@H](O)C1 2356535015 WAEFDBPQINDPOQ-GTKCFWAGSA-N 449.588 1.906 0 1 IDAF COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](C)C(=O)[C@@H](O)[C@H]4O)c(O)cc3o2)ccc1O 2356728144 ZXKDFTZACWMRCV-CFHNTWOLSA-N 444.392 1.336 0 1 IDAF CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O 2637136 FRUZTLJZLOBTTO-LJQANCHMSA-N 434.449 1.269 0 3 IDAF C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O 13581534 CDMWMGBMHRDILL-FIRPJDEBSA-N 434.540 1.878 0 1 IDAF CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)N(CCNC(C)=O)C1=S 20115120 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O=c1ccn(COCCCS(=O)(=O)N[C@@H](c2ccccc2)c2cccc(F)c2)c(=O)[nH]1 116099944 JZVGEFNZYJWXPD-FQEVSTJZSA-N 447.488 1.749 0 1 IDAF C[C@H](Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2)co1)C(=O)N[C@@H](CC(=O)O)C(=O)O 169698909 QJETVBPZMLIIAY-BMIGLBTASA-N 431.401 1.006 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc(F)c(F)c4)nc23)N1 205047375 WSBHAFUKNNHTOD-NSIKDUERSA-N 426.387 1.769 0 1 IDAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccnc(N)c2[nH]1 586935928 KEWXVSDLJYOWSI-ZDUSSCGKSA-N 443.938 1.648 0 1 IDAF CC(=O)CC(=O)NCCNC(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570495 IZNSKJSQGCQDEM-NZQKXSOJSA-N 440.452 1.714 0 1 IDAF COC(=O)[C@@H]1C[C@]2(c3cccc(OC)c31)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963199629 CMAWWRIQAVIVFI-JATDGDGASA-N 436.468 1.080 0 1 IDAF O=C(CCN[C@H]1COC[C@@H]1O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857533882 KMQXKVJKXMOYBF-KBPBESRZSA-N 445.570 1.743 0 1 IDAF Cc1c(C(=O)N2C[C@@H]3C[C@H](C2)N3C(=O)OC(C)(C)C)cnn1-c1nc(=O)c2cccn2[nH]1 1857590030 FRJFNVXGDWYSDU-OKILXGFUSA-N 439.476 1.351 0 1 IDAF OC[C@@H]1[C@H](O)C[C@@H](NCC2CCOCC2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356287047 CAKIDGVOKWZRLC-KAOXLYBCSA-N 427.545 1.972 0 1 IDAF CN(C)CCN(C)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1O 2356840323 MPVIRYGBHATCNN-XAJHFOFHSA-N 432.443 1.174 0 1 IDAF CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3OCc2ccccc2)cc1 2356860001 UALBCBZFDMCMRK-MXEMCNAFSA-N 432.498 1.675 0 1 IDAF NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1Cc1ccco1 6551849 LRVYEPZGFQWLFK-UHFFFAOYSA-N 447.542 1.948 0 3 IDAF CN(C)C(=O)C(F)(F)[C@H](c1ccccc1Br)C1C(=O)N(C)C(=O)N(C)C1=O 1654936 XRAJUCPERLATGD-GFCCVEGCSA-N 446.248 1.923 0 1 IDAF Cc1nc(N2CCC[C@H](C(=O)N3CCC[C@H]3CO)C2)nc2cc(S(C)(=O)=O)ccc12 12198817 YAWQLZPOLCCVIM-HOTGVXAUSA-N 432.546 1.541 0 1 IDAF CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccn[nH]1 35017622 DKHKLJBJHQLMDT-UHFFFAOYSA-N 426.452 1.492 0 1 IDAF COCC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95731105 AMHLQJBMVIBTQJ-RZQQEMMASA-N 431.533 1.974 0 1 IDAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2C(C)=O 95879795 IVXQGILIKWFIOA-PBASOCQRSA-N 427.476 1.691 0 1 IDAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cccnc1 95905243 CPSQSDGHTZCQHA-QXAKKESOSA-N 437.493 1.228 0 1 IDAF Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1 95907890 GGSZEPTYVJYVMU-CEXWTWQISA-N 440.562 1.115 0 1 IDAF O=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(-c4ccc(Cn5cnnn5)nc4)ccc3N12 96907362 DZEGJXHXSZVERM-HKUYNNGSSA-N 431.416 1.161 0 1 IDAF CN1CCN(c2cccc(C(=O)N3CCc4ccc(OS(N)(=O)=O)cc4C3)c2)CC1 103301391 GBKJPBQSFJAVPH-UHFFFAOYSA-N 430.530 1.219 0 1 IDAF CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(COC)C(C(=O)O)=C3C1 103524673 DCBXVGXZRNCLMM-UZFQMMHMSA-N 432.565 1.390 0 1 IDAF biogenic,in-vitro COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21 204299637 LKUGETCFXYSPQB-DNVCBOLYSA-N 429.521 1.823 0 1 IDAF CC[C@@]12C=CCN3CC[C@]4(c5ccccc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 238762837 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PLVMBXJAZDNOCA-HDICACEKSA-N 438.594 1.882 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Cl)c(Br)cnc2[nH]1 587222028 XOIPYCMEFREMIF-RNFRBKRXSA-N 448.661 1.198 0 1 IDAF CN1CCN(S(=O)(=O)c2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc2)CC1 587654830 NSMKFPXUSFBLFF-UHFFFAOYSA-N 446.916 1.675 0 1 IDAF O=C(COc1ccc2c(cnn2[C@@H]2CCNC2)c1)NC[C@H](O)CN1CCc2ccccc2C1 1772607197 TXYOLEJQJXMWPZ-YADHBBJMSA-N 449.555 1.485 0 1 IDAF O=C(c1cnn(-c2nc(=O)c3cccn3[nH]2)c1)N1CCN(c2ccc(F)cc2F)CC1 1857598359 VCFJTOWZYJLTGB-UHFFFAOYSA-N 425.399 1.449 0 1 IDAF Cc1cc(CNC(=O)[C@H]2CCC[C@H](NC(=O)c3cc(C)n(C)n3)CN(C)C(=O)C2)no1 2356302587 ZJRKVZFLFURNKS-HOTGVXAUSA-N 430.509 1.088 0 1 IDAF NC(=O)C1CCN([C]2C=C(c3noc([C@H]4CCCN4C4CCOCC4)n3)C=CN2)CC1 2356823472 JJJZXMAKMIRONM-GOSISDBHSA-N 427.529 1.573 0 1 IDAF COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 61947240 ZSNUBZIBZZUPRT-BMCPXHGSSA-N 429.517 1.191 0 3 IDAF CCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccc(C)cc3)nn2)[C@@H](C(=O)OC)C1 263590594 ASOJTHUFTRAILH-LJQANCHMSA-N 435.550 1.034 0 3 IDAF CN1C(=O)[C@@](O)(Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12 14765803 KDCUAPBLIKCUCK-GCJKJVERSA-N 438.440 1.555 0 1 IDAF biogenic CC(C)C[C@H](C(=O)NCC(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15959118 RPGJWOKKMHWDTL-ZHRRBRCNSA-N 426.473 1.819 0 1 IDAF biogenic CSCO[C@@]1(C)CO[C@](C)(CC(=O)NC[C@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)C1 26477141 MGWWHJRTEXYWAI-BGRCLHOASA-N 439.534 1.080 0 1 IDAF CCCCNC(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N 28824987 RDULDLLMMGAAME-GOSISDBHSA-N 445.568 1.481 0 1 IDAF CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)c(O)cc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 95563087 DZDRRPDGKSHUBF-ZHHKINOHSA-N 445.424 1.545 0 1 IDAF C[C@@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCCF)c1 96172705 GGVNPUGOSDDYCC-HNNXBMFYSA-N 428.482 1.468 0 1 IDAF COc1ccc([C@@H]2CC(c3ccc(-n4nc(C)n(N)c4=O)cc3)=NN2C(C)=O)cc1OC 103220551 MBTFQYBQYFWAKD-IBGZPJMESA-N 436.472 1.771 0 1 IDAF CNc1cc(F)cc2c3c(N4CC[C@@H](N)C4)[nH]c(CNC(=O)c4cccnn4)nc-3nc12 1857767563 ZVQIYGGVTXJTNN-GFCCVEGCSA-N 435.467 1.501 0 1 IDAF Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C(C)(C)C(=O)N3CCNCC3)ccc21 12355243 LRJDUMJCODQEQO-UHFFFAOYSA-N 446.555 1.518 0 1 IDAF COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1cccnc1)N(C)[C@@H]2c1cccnc1 28102625 UVQUONDMOVVIJI-GGILJOMBSA-N 438.484 1.038 0 1 IDAF NCCC[C@@H](NC(=O)c1ccc(SCc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)O 29341522 TWMPDTBJNMXLSH-QGZVFWFLSA-N 441.513 1.720 0 1 IDAF COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3c(=O)c2O)cc1 59762516 ICWFJNMXUFYHBV-ABXSYUKBSA-N 446.408 1.086 0 1 IDAF in-man COCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1 72118887 VUUARCNYAHHUHY-FTWQHDNSSA-N 444.933 1.532 0 1 IDAF CCOC(=O)[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCN1 95590606 WNYDEDYUJPUQCP-OAHLLOKOSA-N 433.436 1.524 0 1 IDAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 95889254 HADOMIFGGLYOPR-VDZJLULYSA-N 433.505 1.568 0 1 IDAF CC[C@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 299875177 CPBJYRIUHKJTFE-WMQCIHAUSA-N 444.576 1.969 0 1 IDAF C[C@@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc2c(c1)OCO2 653836255 YSQZTBFNBHORGT-INIZCTEOSA-N 441.528 1.859 0 1 IDAF C[C@]1(c2cn(-c3cccnc3Cl)c(=O)nc2O)N[C@H](C(=O)O)Cc2cccc(F)c21 962906721 YYGKNKMTVDSIAM-RNODOKPDSA-N 430.823 1.988 0 1 IDAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(F)cn2)C[C@@H]1c1ccccc1F 1772574376 DFEDQIHXGCQVOJ-GOSISDBHSA-N 436.484 1.970 0 1 IDAF CC(C)Oc1ccc(N2CCC(C3=C4C(=NC(=O)[C@H](O)[C@@H]4C(F)(F)F)NN3)CC2)nn1 1857584255 SKGLCRIQVMIEEM-GDBMZVCRSA-N 440.426 1.320 0 1 IDAF COC(=O)[C@@]1(C)[C@H]2C[C@H](O)[C@H]3[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356621022 MAYAXGHCLYHEPK-HCYSSREWSA-N 437.577 1.747 0 1 IDAF COC(=O)[C@@H](OC(=O)C=Cc1ccc(OC)c(O)c1)[C@](O)(Cc1ccc(O)cc1)C(=O)O 2356704067 GWNJBLNTNQNYEN-DENIHFKCSA-N 446.408 1.263 0 1 IDAF CN1[C@H]2CCN(CC3CC3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCN(c2ccccc2)CC1 2356821856 GFKRMQREEZOEBG-AOHZBQACSA-N 439.604 1.399 0 1 IDAF O=C(C[C@@H]1O[C@H](CNC(=O)Nc2ccc(F)cc2F)[C@H](O)[C@H]1O)NCc1ccccc1 2356824413 GURXOUHEOWKCBK-HNJRGHQBSA-N 435.427 1.282 0 1 IDAF C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)[C@H]12 13527814 SWVJBPJNKFQAQG-UDTPNQRGSA-N 445.541 1.224 0 1 IDAF CCOc1cccc2c1CCC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13649524 RIDRKEKFAXCXMM-OMNPOQOLSA-N 441.488 1.326 0 1 IDAF O=C(NCCCN1CCCC1=O)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1 15786801 OPIXIZGSHULXES-UHFFFAOYSA-N 426.882 1.439 0 1 IDAF N[C@@H](CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)O)cc1)Cc1ccccc1 28379081 YAGJWDPGPOYDIM-UXHICEINSA-N 441.553 1.792 0 1 IDAF OC[C@@H]1O[C@H](n2cnc3c(NC4CCCC4)nc(Sc4ccccc4)nc32)[C@@H](O)[C@@H]1O 29399408 RHRLFFPQYQNNDT-FORWCCJISA-N 443.529 1.944 0 1 IDAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O 59734499 WODFZXPEUFAPMM-IPQHIWLBSA-N 446.408 1.086 0 1 IDAF biogenic CC[C@@H]1C[C@@H](C(=O)NCc2cccc(N)n2)CN(Cc2nc(N3CCOCC3)oc2C)C1 71411293 QLIONFHOOFAMST-QZTJIDSGSA-N 442.564 1.961 0 1 IDAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(C)C 82235545 NTIGELREOINUSF-UXHICEINSA-N 430.549 1.723 0 1 IDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CN(C(=O)c2cnccn2)C1 95865365 QVCXDRRTJOUJKQ-LJQANCHMSA-N 435.484 1.266 0 1 IDAF COCCOc1ccc2[nH]nc(-c3cc(N4CCN(S(C)(=O)=O)CC4)ncn3)c2c1 221365950 QCTTVFPFGXKOEB-UHFFFAOYSA-N 432.506 1.127 0 1 IDAF COC(=O)c1cc2[nH]c([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)nc2cc1OC 586938794 RFHPLPJDZXVVSG-BBATYDOGSA-N 449.485 1.767 0 1 IDAF CN1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnnn34)cc2)CC1 1857594416 OZKYIAGBJJSMJI-UHFFFAOYSA-N 446.519 1.840 0 1 IDAF Cc1cc(C(=O)NCC2(COc3ccc(C(F)(F)F)cn3)C[C@H](O)[C@@H](O)C2)n(C)n1 2356333339 QUVGMKLQSLXLEK-GJZGRUSLSA-N 428.411 1.453 0 1 IDAF CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@H]1[C@@H]3O)[C@@]13[C@@H]4[C@H]2C[C@@H]1[C@@](CO)(CC[C@H]3OC)CN4CC 2356660712 QPXZQBCIQBOHBF-IYJJFBHESA-N 435.605 1.921 0 1 IDAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1 61902904 WPAJYSJZDHMDJA-IBGZPJMESA-N 428.507 1.421 0 3 IDAF O=c1nc2n(c(O)c1C(c1ccc(O)cc1)c1c(O)n3c(nc1=O)SCC3)CCS2 104124599 VGPGRBAHWQEKRS-UHFFFAOYSA-N 444.494 1.308 0 3 IDAF CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 29224687 PHLKAAWZXFTJPF-OALUTQOASA-N 430.457 1.270 0 1 IDAF C[C@H]1CCC(=O)C[C@@H](S[C@H]2CC(=O)CC[C@@H](C)OC(=O)C[C@H]2O)[C@@H](O)CC(=O)O1 33800352 OCCACARZDNRVJG-HIQOWVMXSA-N 430.519 1.328 0 1 IDAF biogenic CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCCC2)N3C)cc1 35442380 JBRKNZUUONDQDV-XJUOHMSHSA-N 427.593 1.528 0 1 IDAF biogenic CCOC(=O)[C@H]1CCCN(Cc2cn(C[C@H](O)COC(=O)NCc3ccccc3)nn2)C1 82155433 DCLBPWJKRSTQQT-ICSRJNTNSA-N 445.520 1.341 0 1 IDAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)O2 95665168 QGEJQXRJAZMRHH-DYVFJYSZSA-N 426.539 1.577 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C 95861772 GFYKHFIYTSXVMY-FVJLSDCUSA-N 434.581 1.749 0 1 IDAF Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2cncnc2)s1 96282344 OZBCIKYRFVTDMK-VOFPXKNKSA-N 428.510 1.619 0 1 IDAF CS(=O)(=O)c1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1 205255832 ZOSLKSUUFDWSAA-UHFFFAOYSA-N 435.513 1.895 0 1 IDAF O=C(CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F)C1CCOCC1 210825510 SWKOXCQTRAFZTQ-DZKIICNBSA-N 442.438 1.358 0 1 IDAF Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncc(CCCOCCO)cc12 220134798 MHYUVIGIWNOTFG-UHFFFAOYSA-N 448.426 1.366 0 1 IDAF C/C=C(\C)C(=O)O[C@@H]1C[C@@](C)(O)[C@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 238773191 MQNMSVWAHXTXJT-RQIRYBAHSA-N 436.457 1.577 0 1 IDAF N=C(N)NCCC[C@H](NC(=O)c1noc(C(c2ccccc2)c2ccccc2)n1)C(=O)O 299838861 WGOLVFJPSBVXMS-INIZCTEOSA-N 436.472 1.696 0 1 IDAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](N)CCCNC(N)=O)[nH]c3c2)cc1 587259285 IGOIUKKDVLTPQJ-HNNXBMFYSA-N 432.506 1.821 0 1 IDAF C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(c3ccccc3F)CC2)C1=O 653707996 CPTUHCVCDVDCJV-FDDCHVKYSA-N 444.482 1.915 0 1 IDAF COC(=O)[C@@H]1[C@H](C(=CC[C@@H](O)C(C)(C)O)COC(C)=O)CC[C@@]2(C)C[C@@]1(O)CC[C@H]2O 2356470357 YFLWESDPLOQEEL-SSRMWTFNSA-N 442.549 1.479 0 1 IDAF COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCc2ccccc2OC)c(F)c1 11934903 VUTKEYAOFGQCPM-FQEVSTJZSA-N 429.492 1.892 0 1 IDAF CCc1nc2ccccc2c(=O)n1CC(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 27179196 YRROITXMTQMHJD-BBRMVZONSA-N 444.488 1.538 0 1 IDAF O=c1[nH][nH]c2nc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc3cccc1c32 59278663 ZWKRUZAZOTZJSC-UHFFFAOYSA-N 442.476 1.445 0 1 IDAF CCCN1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]21 95881220 SEKKINOCBXUXFG-HXHBTQRASA-N 425.529 1.986 0 1 IDAF CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)CC5CC5)ccc4O[C@H]3[C@@H](CO)O2)CC1 95900182 UJBMHCLCDUZLRI-RMIRKMSDSA-N 443.544 1.584 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1 95901034 IZHKYGZZVSGRFT-FDGCKHTNSA-N 441.484 1.481 0 1 IDAF NC(=O)C12CC3C[C@H](C1)C(NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccccc1)[C@H](C3)C2 101390243 AIHUEZKHRMINIK-QSYIVBEWSA-N 449.598 1.547 0 1 IDAF CCN1C[C@]2(C)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(=O)[C@@H]42 102923539 FTEXZAOPVCNOHP-NXHWWDTFSA-N 447.572 1.872 0 1 IDAF COc1ccccc1-n1c(O)c2[nH][nH]c(C(=O)CN3C(=O)c4ccccc4C3=O)c-2c1=O 169691389 BGLGPDACLTVYBP-UHFFFAOYSA-N 432.392 1.792 0 1 IDAF COC(=O)[C@@]1(C)CCC[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]12 238763078 UDDBQHDQODRIRM-JKXQSFPISA-N 435.561 1.955 0 1 IDAF C[C@H](NS(=O)(=O)c1ccc([C@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1)C(=O)O 963023882 IOGCPTAISPLHOL-VVYDWRJNSA-N 443.525 1.755 0 1 IDAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@@]2(O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356535995 MQNMSVWAHXTXJT-YPVJZLTNSA-N 436.457 1.577 0 1 IDAF O=C1[C@H]2C[C@H](O)CN2C2(CN(Cc3cccnc3)C2)C(=O)N1Cc1cccc(Cl)c1 2356641354 MZZQOPIAAWKUOO-RBUKOAKNSA-N 426.904 1.294 0 1 IDAF CN1[C@H]2CCN(Cc3cn(C)c4ccccc34)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCCC1 2356813181 CDYQONVZMGERAG-WNOPAQSVSA-N 437.588 1.954 0 1 IDAF O=C(O)CC1(CC(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2-c2ccccc2)CCCC1 2356816227 CZGYRFVPCONVTC-SMOSDQRPSA-N 441.488 1.589 0 1 IDAF CN1CCC(N2CCC[C@H](O)[C@@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)C2)CC1 2356821581 GCRKSKIBCVXXQW-ZEQRLZLVSA-N 444.620 1.811 0 1 IDAF CC[C@@]1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4 13832887 ZCVLTIWFTLQSTM-QHCPKHFHSA-N 449.419 1.318 0 1 IDAF COc1ccc(-c2oc3cc(O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)cc3c(=O)c2O)cc1 14757252 ICWFJNMXUFYHBV-AWZMZXMTSA-N 446.408 1.086 0 1 IDAF endogenous,in-man CSCC[C@@H](N)C(=O)NCC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 15970884 QXJUHVKDXVNFBY-CSODTCANSA-N 435.590 1.802 0 1 IDAF biogenic O=C(N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)c4cccs4)[C@@H]3C(=O)N2C1)C1CCCCC1 25172385 UCZTYCVJTSOZBR-KONPQCLYSA-N 444.557 1.127 0 1 IDAF biogenic NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 26508966 YEEILQVFWQCOPU-VQTJNVASSA-N 435.484 1.460 0 1 IDAF CNC(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1 35879395 WZXNYNMOMFZZHT-UHFFFAOYSA-N 429.506 1.185 0 1 IDAF CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](N)CC(C)C)C(C)C)C(C)C 40822846 DIUGDQXNOWZQGT-ZFMNYDKASA-N 442.645 1.555 0 1 IDAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@H]1CCCCNC1=O 82081993 HHJIBWOMHICOOU-KSSFIOAISA-N 442.472 1.610 0 1 IDAF CC(=O)Nc1ccc(CN[C@@H]2CO[C@@H](CNS(=O)(=O)c3ccc(C)cc3)[C@H]2O)cc1 2356483894 BSQRNABSMFSYAP-HKBOAZHASA-N 433.530 1.150 0 1 IDAF CCCCC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)NC(CO)CO)[C@@H](O)C[C@H]1O 2356579744 IRAOUIWKWHBHDC-KNOXWWKRSA-N 427.582 1.428 0 1 IDAF COc1ccc(N2C(=S)N(Cc3cccs3)[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(N)=O)[C@@H]32)cc1 2356854782 RSHYJYYTUXLMBV-DFBDCSAJSA-N 433.555 1.328 0 1 IDAF CCOC(=O)C1CCN(C(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)CC1 8933752 QBYRJZHTQSNZOC-UHFFFAOYSA-N 433.534 1.478 0 3 IDAF CCCCCC[C@H]1CN[C@@H]2C=C/C(=C/C=C/C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@]23O[C@H]13 33984909 GUSMHFARJHQRFN-SOCIVOJVSA-N 431.533 1.570 0 1 IDAF in-vitro COc1cc(-c2cc(=O)c3c(O)c(O[C@H]4C[C@@H](O)[C@H](O)[C@H](C)O4)c(O)cc3o2)ccc1O 42888542 LORQHSFIQJBWBT-DKVFDIBASA-N 446.408 1.821 0 1 IDAF CNC(=O)c1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c(OC)n1 45257588 AOYWRFHEAZOZRH-CVEARBPZSA-N 440.500 1.590 0 1 IDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccccc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45389093 RQZJBAOEHONXHJ-PKOFMYQESA-N 448.928 1.964 0 1 IDAF O=C(NCC[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95675962 OWGSILQKVGHWMO-BQFCYCMXSA-N 433.896 1.980 0 1 IDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)N1CCCCC1 95885276 FWLSGIJCRPISDL-SQBLYHGDSA-N 434.508 1.978 0 1 IDAF CC1(C)c2cc(OCC(=O)NC[C@@H](O)CO)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114800918 ZYOQAYBBSMUFEV-CQSZACIVSA-N 433.464 1.758 0 1 IDAF COc1c2c(cc3occ(-c4ccccc4O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)c(=O)c13)OCO2 257387061 BKTIRNZJQRNCKX-DCNZBMKLSA-N 444.392 1.015 0 1 IDAF endogenous,in-man COc1cccc([C@@H]2[C@H](c3ccc4c(O)nc(O)nc4n3)C(=O)C(=O)N2CCC(=O)O)c1 587556700 CRBJZACOEFTSGX-JKSUJKDBSA-N 438.396 1.156 0 1 IDAF CC[C@H](C)NC[C@@H](O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 1857538142 ZDFONKAUIGOSGG-QFBILLFUSA-N 449.573 1.434 0 1 IDAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)NC(=O)c2ccncc2)[C@H]1NC(C)=O 1857743644 NKTKAKVXFCDZMR-RCCFBDPRSA-N 431.493 1.198 0 1 IDAF COC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@H](CCN2Cc2cccc(OC(F)(F)F)c2)N1C 2356835426 KRQFQSGVIAXWHW-HFTRVMKXSA-N 429.439 1.912 0 1 IDAF O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 64527583 CINFJKPJKCBEHV-UHFFFAOYSA-N 448.734 1.944 0 1 IDAF Cc1ccc(CN2CCN(CC(=O)Nc3ccc4c(c3)CCc3n[nH]c(=O)n3-4)CC2)cc1 84688727 HFIQXUIPPGADKD-UHFFFAOYSA-N 432.528 1.724 0 1 IDAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2 95732482 YMXRISRBAYOBDY-YCRBQBAOSA-N 439.516 1.897 0 1 IDAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(S(=O)(=O)N(C)C)cc2)c1 114078754 JVJHGRCLLMUDAN-UHFFFAOYSA-N 442.545 1.706 0 1 IDAF COc1nc(NCCN2CCOCC2)c2nc(C)n(-c3ccc(OC)c(OC)c3)c2n1 653905785 YZRMNTLSFLSMTP-UHFFFAOYSA-N 428.493 1.894 0 1 IDAF COCCNC(=O)[C@@H]1CCC[C@H](NC(=O)c2nc3ccccc3s2)CN(C)C(=O)C1 2356479233 IQWUWPGPIAUZHK-CABCVRRESA-N 432.546 1.806 0 1 IDAF CN1[C@H]2CCN(Cc3ccc(CO)o3)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccccc1 2356823254 GKEXJJRWPJXGOD-RZFNWQHOSA-N 440.544 1.242 0 1 IDAF COCCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(OC)cc2)C[C@@H](CO)O1 61930769 KHCHGWVFSOASKZ-ZWKOTPCHSA-N 428.493 1.285 0 3 IDAF CC(C)C[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@H]1C(=O)N(C)N=Cc2ccccc21 3980192 FFKAEWHVIHHSLK-HBMCJLEFSA-N 436.512 1.914 0 1 IDAF O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)C1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 4388904 SLJIUNWYPQESNO-FDQGKXFDSA-N 430.534 1.572 0 1 IDAF COc1cc2c(cc1O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 12496345 CLTGLDLWQUZPJU-OOJOVCNMSA-N 448.512 1.257 0 1 IDAF endogenous,world CC(C)C[C@@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1)C(=O)O 15958249 LFGKSTXMMGLRGH-AZUAARDMSA-N 428.533 1.892 0 1 IDAF biogenic Cc1nc(N)ccc1CC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O 27864094 MQZDCBQJBIAPFM-IBGZPJMESA-N 430.530 1.194 0 1 IDAF CC(=O)N[C@H](Cc1ccccc1)C(=O)NC(C)(C)CNC(=O)[C@H](N)Cc1ccc(O)cc1 29417005 AGYSNVXNSYIFAY-NHCUHLMSSA-N 440.544 1.020 0 1 IDAF Nc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12 31870798 YJJXVFBNOUATSD-GUDVDZBRSA-N 431.452 1.743 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O 36454673 ACTUUECIBHHYLY-DYKIIFRCSA-N 438.613 1.734 0 1 IDAF biogenic O=C(O)COc1ccc(CC(=O)c2c(O)cc(OCC(=O)O)cc2OCC(=O)O)cc1 71280505 XCSZCDQKLKAKSM-UHFFFAOYSA-N 434.353 1.208 0 1 IDAF CN(C)CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1 95573432 HULMMZPBCUBDJN-UHFFFAOYSA-N 441.517 1.213 0 1 IDAF in-vitro C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)C1CC1 95702231 QTIJDOJTNOHQTC-MQIPJXDCSA-N 440.338 1.933 0 1 IDAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 95885009 IIKOQMGXYZDMSN-CYJAXWMASA-N 435.477 1.083 0 1 IDAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1 95885289 LILJGGQTWJJEEB-ZTTFOMCMSA-N 435.521 1.753 0 1 IDAF COc1ncc(Nc2nc(CN3CCOCC3)ccc2-c2nc(C)nc(N)n2)cc1F 113156637 IKLPBTLNWPASJU-UHFFFAOYSA-N 426.456 1.943 0 1 IDAF COc1cc(F)ccc1[C@@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C(C)=O 116775081 BRIZUENOPDENHX-IBGZPJMESA-N 438.463 1.795 0 1 IDAF C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(C#N)c2c(=O)n1-c1cccnc1 220853246 PSPMHSBSZPHFCE-JTQLQIEISA-N 442.418 1.791 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3nc(Br)c[nH]c-3n2)[C@@H](C)O)cc1 586935127 CEPJPWRTLQQZSG-PRHODGIISA-N 442.295 1.476 0 1 IDAF N=C(NCc1ccccc1N1CCC(O)CC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653845479 URVTWMNIUZYPBM-IBGZPJMESA-N 439.516 1.056 0 1 IDAF CC(C)(C)OC(=O)NCC12CC([C@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)(C1)C2 963225119 UEUCOOOMLUVHTO-RZGGEWOISA-N 441.532 1.904 0 1 IDAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@H]2[C@H]1O 2356308297 KCZJYTJPXOCHNF-RSWCNLLYSA-N 444.576 1.893 0 1 IDAF COc1cc(C=CC(=O)O[C@@H]2[C@H](O)O[C@H](C3CCCC3)[C@H](O)[C@H]2OC(C)=O)ccc1O 2356447931 JTKYBIJTBZOIIA-AHJNKEMKSA-N 436.457 1.526 0 1 IDAF CC(=O)O[C@@H]1[C@H](O)[C@@H](OC(=O)c2ccccc2)C=C[C@]1(O)COC(=O)c1ccccc1 2356526739 JPSTUZNQEBWXBU-VAWZGJIGSA-N 426.421 1.663 0 1 IDAF O=C(Cc1ccccc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13002658 RQMXQYNGZSKJDK-UHFFFAOYSA-N 436.917 1.959 0 3 IDAF C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O 4111248 LGSYLXUJZZVIOI-HYVNUMGLSA-N 432.521 1.103 0 1 IDAF CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)O)cc3)CC2)ccc1O 13862645 PTFVLKKBZGVHRY-FQEVSTJZSA-N 449.529 1.754 0 1 IDAF Cc1cc(O)cc(O)c1C(=O)O[C@H]1C[C@]2(C)[C@@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(CO)[C@@]12O 14680901 VWIPRLLXWTUBOM-WGMJSIGDSA-N 434.485 1.143 0 1 IDAF endogenous,in-man N=C(N)N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC[C@@H](Cc4ccccc4)C(=O)N32)[C@@H]1O 26280970 PRGUFBXCVABQKF-SHUHUVMISA-N 427.549 1.181 0 1 IDAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O 28864535 GARZEPZVYYSFEA-MJBXVCDLSA-N 445.328 1.787 0 1 IDAF N#Cc1ccc(S(=O)(=O)NCCN2C[C@@H]3CN(Cc4ccc(F)cc4)C[C@H](C2)O3)cc1 35861873 AXQFGWUGUCVEGW-OYRHEFFESA-N 444.532 1.561 0 1 IDAF CCOc1ccc(CNc2c3n(c(=O)n(CCN4CCOCC4)c2=O)[C@H](C)CN3)cc1 82211698 AVKVOSPCSNOVKC-MRXNPFEDSA-N 429.521 1.340 0 1 IDAF O=C(C1CN(S(=O)(=O)c2cccnc2Cl)C1)N1C[C@@H]2CN(c3ccncc3)C[C@@H]2C1 84671713 RRSOPWASYVJQPK-GASCZTMLSA-N 447.948 1.345 0 1 IDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccccc1 95884901 VMWRAPYRMBAHKO-FUMNGEBKSA-N 431.558 1.959 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@H]1CO 95903207 XCNIEZODNQBKLQ-SCTDSRPQSA-N 440.562 1.579 0 1 IDAF COc1ccc(CNC(=O)C[C@@H]2C=C[C@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)cc1 95907001 MGVQPCDUKFLMMS-PCCBWWKXSA-N 428.460 1.955 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCOC)[C@@H]2N1Cc1nccs1 100142874 YAZSZKUPWYSKIW-ZXGUNMEBSA-N 444.557 1.264 0 1 IDAF CC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2cc(C)ncc21 206553078 RZSCXXJDPZNBNE-WQVCFCJDSA-N 428.468 1.208 0 1 IDAF COC(=O)N1CCN(C(=O)Cc2ccc(F)c(F)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21 1772586052 DNUBPTFESVGXOU-LDBRAYGESA-N 437.487 1.774 0 1 IDAF CC[C@@H](C)NC[C@H](O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 1857538140 ZDFONKAUIGOSGG-APWZRJJASA-N 449.573 1.434 0 1 IDAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@@H]1O)Nc1ccc(F)cc1 2356459148 AMMRQXOAWXIJGD-XHHISWJOSA-N 443.422 1.491 0 1 IDAF CCc1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCOCC4)ccc32)c1 8671782 JKTVNHPBDYOGJX-UHFFFAOYSA-N 445.497 1.817 0 3 IDAF CS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1ccc(NS(=O)(=O)Cc3ccccc3)c(=O)n1C2 25230828 DAAYJEMOXZNOPY-CVEARBPZSA-N 437.543 1.169 0 1 IDAF biogenic Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COC(=O)CCN)OC4=O)cc3F)cn2)n1 71296449 YBMNJRQRADGJCJ-CQSZACIVSA-N 441.423 1.295 0 1 IDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(S(=O)(=O)c2cccc(F)c2)C1 95664553 HZFUWVIWZISCNZ-GOSISDBHSA-N 445.516 1.905 0 1 IDAF CC(C)(C)[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4)c(=O)c(O)c3C(=O)N12 96927640 HKUKDVNJDRRKDH-HZPDHXFCSA-N 429.448 1.850 0 1 IDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 195464401 CVUVYLAGNMYYGE-QZCPTFHJSA-N 429.498 1.217 0 1 IDAF CC(=O)O[C@H]1C(COC(=O)c2ccccc2)=C[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H]1O 203447594 IRBCYJQRXUJTSO-IVAOSVALSA-N 426.421 1.663 0 1 IDAF CC(C)(c1nc(-c2ccnc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O 218188804 NBTONHDHNXEIPE-LBPRGKRZSA-N 429.502 1.897 0 1 IDAF CC[C@@H]1[C@H]2OC(=O)[C@H](C)[C@H]2[C@]2(O)C[C@H]([C@H]3C[C@@H](C)C(=O)O3)N3CCCC[C@]14OC(=O)N[C@@]342 255208623 DZBQBBBCGRUNIN-CIZXILNKSA-N 448.516 1.320 0 1 IDAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2N)C1 586955738 UZVHXRAOXRFSDM-UHFFFAOYSA-N 441.557 1.962 0 1 IDAF CNc1cc(F)cc2c3c(N4CC[C@H](NC)C4)[nH]c(CNC(=O)c4cnco4)nc-3nc12 1857651132 XCYFEIKQDGZMJB-LBPRGKRZSA-N 438.467 1.960 0 1 IDAF COc1cc(-c2cc(=O)c3c(O)c(O[C@@H]4C[C@H](O)[C@@H](O)[C@@H](C)O4)c(O)cc3o2)ccc1O 2356332922 LORQHSFIQJBWBT-MRGUMLNCSA-N 446.408 1.821 0 1 IDAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C(=O)OCC)CC1)C(C)(C)C 13537127 BXZHBCLZYFTOAJ-QZTJIDSGSA-N 441.569 1.973 0 1 IDAF CC(C)C[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)O 39804944 RRVUOLRWIZXBRQ-RLLQIKCJSA-N 445.564 1.267 0 1 IDAF biogenic COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3cccnc3)O[C@H](CO)[C@H]1O2 95901624 HQZJCXNXJWTAKA-MVIJMRCYSA-N 441.484 1.367 0 1 IDAF COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c1 100280045 GLUXFHFEMWNEGO-WOJBJXKFSA-N 442.468 1.581 0 1 IDAF C[C@@H](Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2)cs1)C(=O)N[C@@H](CC(=O)O)C(=O)O 145986080 KZTWLZSQCPXGLA-BONVTDFDSA-N 447.469 1.474 0 1 IDAF O=c1oc2cc3ncnc(N[C@H]4CC[C@H](O)CC4)c3cc2n1CCCN1CCOCC1 299814766 CNNVDJKBGSOIMA-WKILWMFISA-N 427.505 1.975 0 1 IDAF COC(=O)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2n1 587184535 BANIYICQYWSPNQ-UHFFFAOYSA-N 427.158 1.292 0 1 IDAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CNCCNCC(=O)O)[nH]c2c1 587229235 SOUKMYBMZKKNPX-UHFFFAOYSA-N 433.490 1.136 0 1 IDAF CCCCN(C(=O)CN(C1CC1)[C@H](C)c1ccccn1)[C@@H]1C(=O)NC(=O)N(CCC)[C@H]1N 618015449 JPZOFGPXVFKUOQ-TYCQWZJGSA-N 444.580 1.851 0 1 IDAF N=c1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3[C@H]4CC[C@H]3COC4)n2)c[nH]1 1857554246 CIMGIKRGAYTHPE-RYUDHWBXSA-N 437.426 1.569 0 1 IDAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@H]2[C@H]1O 2356319832 ISZFXCQNYMDZQV-FPCRVDHHSA-N 444.576 1.893 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)C1CCCCC1 61946127 UQDZIKNGRITESQ-DBXWQHBBSA-N 449.596 1.841 0 3 IDAF CC(C)OC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C 61946234 FYUBIBUWDYYNKH-NUJGCVRESA-N 425.530 1.279 0 3 IDAF CCOC(=O)CNC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1[C@H](C)O 72139552 HPRJIOFZARZKGB-RMXWXBJUSA-N 442.516 1.568 0 3 IDAF CC(C)C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O 13651478 DVNAMUNBHDIPLR-ZFWWWQNUSA-N 429.410 1.649 0 1 IDAF in-vitro C=C1NC(=O)[C@H](CCCc2ccc(OC)cc2)NC(=O)[C@@H](C(C)C)OC(=O)[C@@H](C)NC1=O 14417515 SYONRRYXABHFOE-AYOQOUSVSA-N 445.516 1.219 0 1 IDAF biogenic NC(=O)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1 22577481 DTWGLRGFQCDKIC-UHFFFAOYSA-N 429.908 1.634 0 1 IDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)Nc1cccc2ccccc12)C(C)C 64712030 OTCHBZMTGOCYFY-NDXORKPFSA-N 441.576 1.751 0 1 IDAF CC(C)C[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O 84394869 CMNDVEHSLPVMOY-OAHLLOKOSA-N 438.492 1.450 0 1 IDAF O=C(CN1CCOCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1cccc(F)c1 95794799 OWZCKVYBUJDCSY-ISKFKSNPSA-N 439.531 1.699 0 1 IDAF O=C(NCc1ccc(F)cc1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2cccnc2)c3=O)[C@@H]1CO 95881071 DPANZPSZWHILKY-SEIRJHJZSA-N 434.471 1.617 0 1 IDAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 95885013 IIKOQMGXYZDMSN-OAFZBRQQSA-N 435.477 1.083 0 1 IDAF CCCCN1C(=O)NC(=O)[C@H](N(Cc2ccco2)C(=O)CCc2nc(CCC)no2)[C@H]1N 214239981 OGQCRLCZDXWIDD-MOPGFXCFSA-N 446.508 1.582 0 1 IDAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)c2cnccn2)C1 299877974 IEANHYSJZHCUEU-SBHAEUEKSA-N 426.517 1.596 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(OCCN(C)C)cc3[nH]2)[C@H](C)O)cc1 586938270 PUMBIRRKCABPQL-VBKZILBWSA-N 448.545 1.912 0 1 IDAF CCCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NCCCCN)cc3)c2n1 1857599729 BSSHKITYSOTPES-UHFFFAOYSA-N 427.509 1.810 0 1 IDAF CC(C)COC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C 61945753 UOJDQXZVAPFQKD-YQVWRLOYSA-N 439.557 1.527 0 3 IDAF CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 13450017 XVGRLDBRDUPFAC-OLZOCXBDSA-N 425.448 1.924 0 1 IDAF Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]1O)OC2 13561134 DBYXXPDVBXGZQA-NTOHGGQQSA-N 428.309 1.366 0 1 IDAF CCCCOC(=O)N[C@H](CCNC(=O)C[C@H]1CC(CC2CCNCC2)=NO1)C(=O)O 26175956 CIXVRMAWSUOEQD-IAGOWNOFSA-N 426.514 1.397 0 1 IDAF O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(-c3cccc(F)c3)c(=O)[nH]c2c1 28640714 MVLOOEUZVILLND-UHFFFAOYSA-N 426.448 1.270 0 1 IDAF COCCOc1nc(N)c2nc(NCCN3CCOCC3)n(Cc3ccccc3)c2n1 34867437 RMUHGDPYENOBFP-UHFFFAOYSA-N 427.509 1.226 0 1 IDAF CCNC(=O)[C@@H]1O[C@H](n2cnc3c(N[C@@H](CC)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 36272767 VCUQGOSHXYKVAK-BECJMSAMSA-N 440.504 1.015 0 1 IDAF COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)c(F)c1 36382545 UFGSIPKXJQBGHY-UHFFFAOYSA-N 447.485 1.251 0 1 IDAF CSCO[C@@]1(C)CO[C@](C)(CC(=O)OC[C@@H]2O[C@H](N3C=C(C)CNC3=O)C[C@H]2O)C1 40454521 BBTHGUJSULHFPL-OPOMMLRYSA-N 444.550 1.599 0 1 IDAF COCCN(CCOC)[C@H](CCS(C)(=O)=O)C(=O)Oc1c(OC)cccc1OC 40465177 RNJSBYXHHOPXHR-OAHLLOKOSA-N 433.523 1.007 0 1 IDAF O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(C(=O)C3CC3)CC2)C(=O)N1 72106430 XWFPIEBIPUMISV-UHFFFAOYSA-N 448.479 1.594 0 1 IDAF 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ZVSYZXRKXBCKQG-KZKAQZJJSA-N 447.535 1.942 0 1 IDAF O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 95906126 ZWAFIMYTTPUBSA-AABGKKOBSA-N 430.480 2.000 0 1 IDAF COc1ccccc1N1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3)[C@@H]2O)CC1 2356833710 KIZJPSSMQMSXRL-DJCPXJLLSA-N 425.529 1.460 0 1 IDAF CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 61947110 MTQYUCDWUSHDGZ-OIMFZILRSA-N 444.532 1.131 0 3 IDAF COCCNC(=S)N(C)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1[C@H](C)O 199737335 HFSXBOHYPMKHEB-VKOGCVSHSA-N 430.574 1.816 0 3 IDAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCO)c(OC)c1OC 4039747 AHDXHJGLZKDTFY-QUCCMNQESA-N 443.500 1.979 0 1 IDAF COc1cc(OC)c2c(=O)cc(-c3ccc(O[C@@H]4OC[C@@](O)(CO)[C@@H]4O)c(O)c3)oc2c1 13484760 DHRIZUTVXJEWCC-FSSWDIPSSA-N 446.408 1.002 0 1 IDAF biogenic COc1cc(C)c(C(=O)OCC2=C[C@]3(O)CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(O)c1 14680953 VLEMRNJNGITGCB-QSNWBFGMSA-N 448.512 1.446 0 1 IDAF Cc1cc(-c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cn2ncnc12 14947671 MGSFVYYJMDXBCM-UFYCRDLUSA-N 438.507 1.774 0 1 IDAF COC(=O)[C@@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2[C@H](O)[C@H]1CO)OCO3 28772231 KVRNAQCPAOLAEP-XVVDYKMHSA-N 432.425 1.715 0 1 IDAF NCCN(CCO)CCOC(=O)[C@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 82085240 JKEAZVDLRGUKBS-GOSISDBHSA-N 447.561 1.288 0 1 IDAF Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1 95675706 LEDFMEUSPBTDMF-OKZBNKHCSA-N 431.493 1.465 0 1 IDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)N1CCCCC1 95885275 FWLSGIJCRPISDL-OVQGTLEDSA-N 434.508 1.978 0 1 IDAF CCC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@@H]21 95887657 LJZGTTWSAOWWCB-AKHDSKFASA-N 426.460 1.517 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@H]1CO 95905384 WOYSTVVSTQQRPS-RYRKJORJSA-N 426.535 1.285 0 1 IDAF Cc1cc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)nc2C)[nH]n1 113633464 UACQNMPQQNWDHW-UHFFFAOYSA-N 427.465 1.948 0 1 IDAF CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CCOC 142176202 LRVMNMGRMJMAID-UHFFFAOYSA-N 437.464 1.342 0 1 IDAF CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccn(C)n4)o3)cc2Cl)CS1(=O)=O 209029352 NHLZXHMOOYYQIV-HNNXBMFYSA-N 441.926 1.657 0 1 IDAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCc1nn[nH]n1 210450808 UQNVEJVKVQTREV-UHFFFAOYSA-N 445.480 1.789 0 1 IDAF CC(C)C1=C2[C@@H]3CC=C4[C@H](O)[C@@]5(O)CO[C@@H]6O[C@H]([C@@H]4[C@@]6(O)[C@@H]5O)[C@]3(C)CC[C@@]2(C)C=C1 257443652 IFVVQPINBOCQHT-KNBSMKQGSA-N 430.541 1.830 0 1 IDAF endogenous,in-man CCOc1ccccc1N1CCN([C@@H]2NC[C@H]3C(=O)N(C4CCCC4)C(=O)N[C@H]3N2)CC1 618016489 XHWKNHVRODNKRB-NQSCKRDGSA-N 442.564 1.120 0 1 IDAF CCn1c(=O)n(Cc2nnc(C)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 1857656509 ZHTUVSJVLAGDGJ-UHFFFAOYSA-N 435.531 1.222 0 1 IDAF CC(=O)N1CCC(N[C@@H]2C[C@H](O)[C@H](CO)[C@H]2Cc2ccnc(-c3cccnc3)n2)CC1 2356288902 MQAYIINZYPLLCS-YSFYHYPLSA-N 425.533 1.040 0 1 IDAF CN1[C@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(CO)o1 2356867829 WWQOGDCRGAGDAD-VMRPVKRXSA-N 446.573 1.303 0 1 IDAF COc1cc(NC(=O)Nc2nnc([C@H]3C[C@H](O)[C@@H](CO)O3)s2)cc(OC)c1OC 61905882 VTIKPOLLMVVYFW-ZWKOPEQDSA-N 426.451 1.391 0 3 IDAF CS(=O)(=O)c1ccc(-c2ccc3c(c2)COCC(=O)N3CCN2CCOCC2)cc1 205232551 GXHVICQEZRZAAO-UHFFFAOYSA-N 430.526 1.953 0 3 IDAF Cc1cc(=O)n2nc(N3CCC[C@H]3C(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)sc2n1 13147256 PNKOOWZWQWLUHD-INMHGKMJSA-N 432.594 1.912 0 1 IDAF OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4C(F)(F)F)ncnc32)[C@@H](O)[C@@H]1O 28648022 RGSSTMBSHMWWOS-MBMVNNNZSA-N 425.367 1.069 0 1 IDAF CCCCCC[C@@H]1CN[C@H]2C=C/C(=C/C=C/C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@]23O[C@H]13 33984910 GUSMHFARJHQRFN-OUYXVTCVSA-N 431.533 1.570 0 1 IDAF in-vitro COc1cc(OC)c2c(=O)cc(-c3ccc(O[C@@H]4OC[C@@](O)(CO)[C@H]4O)cc3)oc2c1 85843543 FNCGNVIFRRKVAT-FKBYEOEOSA-N 430.409 1.297 0 1 IDAF biogenic O=C(Cc1cccnc1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCOCC1 95668091 NBXDACJPDTYBQC-GMAHTHKFSA-N 435.524 1.619 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(C(C)C)nn3)O[C@H]2CO)cc1 95677036 BQBXUVFZTSPBJE-HQRMLTQVSA-N 438.550 1.687 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)C 95833941 GYGWQVDMDXJIHF-QMTMVMCOSA-N 427.505 1.511 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C 95853933 LYKFHOCACWCXCW-HMFYCAOWSA-N 448.608 1.678 0 1 IDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CN(C(=O)C2CCOCC2)C1 95865817 HFIVPWBHXHXJFO-HXUWFJFHSA-N 441.528 1.589 0 1 IDAF Cc1noc(C)c1NC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21 95887302 XOXZVIQHUYDNGA-XWTMOSNGSA-N 436.509 1.349 0 1 IDAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)c1ccccc1F 95904827 XRNCHJXGRGGEOY-YSGRDPCXSA-N 436.505 1.833 0 1 IDAF COC1CCC2(CC1)Cc1ccc(C(O)(O)C(F)(F)F)cc1[C@@]21N=C(N)N(C)C1=O 141551014 GYWNMKJJYISXDG-SYGMWZTRSA-N 427.423 1.500 0 1 IDAF O=C(NC[C@@H]1O[C@H](Cc2cc(CN3CCNCC3)on2)CC[C@@H]1O)c1ccccc1F 2356299959 RBKHMCODWVHNGG-NDXORKPFSA-N 432.496 1.100 0 1 IDAF COC(=O)[C@]1(Cc2ccc(O)c([C@@H](O)C(C)(C)O)c2)OC(=O)C(O)=C1c1ccc(O)cc1 2356703683 PEFUSUFKYABUBE-AUSIDOKSSA-N 444.436 1.883 0 1 IDAF O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)Nc1ccc2c(c1)OCCO2 4035081 JLDYPXRHEKYRKF-UHFFFAOYSA-N 431.470 1.650 0 3 IDAF COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1 12480094 PXDRIFITVHNUCD-MAUKXSAKSA-N 434.514 1.706 0 3 IDAF CCOC(=O)n1ccc2c(C(=O)OC)c(C(=O)OC)cc(/C(=C/C(=O)OC)C(=O)OC)c21 6003895 PDDHSLMNTPSNMD-RAXLEYEMSA-N 447.396 1.949 0 1 IDAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)[C@H](O)[C@@H](O)C(C)(C)O4 13436899 XMGJLGOKKNELQY-QBXAIUQQSA-N 444.436 1.493 0 1 IDAF biogenic COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)ccc1OC(CO)CO 14689366 OMSJTUGBHSQCRP-GCJKJVERSA-N 434.485 1.570 0 1 IDAF biogenic O=C(O)C[C@H](NC(=O)CN1CCc2ccc(N3CCOCC3)cc2C1=O)c1cccnc1 27522899 PSVAQBVQQVBYPQ-FQEVSTJZSA-N 438.484 1.249 0 1 IDAF C[C@@H](CN1CCC(NC(=O)c2ccccc2)CC1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 27744609 FODZPYTWMJOXDL-AOMKIAJQSA-N 440.544 1.397 0 1 IDAF C[C@]12[C@H](O)C(=O)[C@@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 33829978 GYNRCHNCFPXZSR-QQAMXHONSA-N 432.513 1.507 0 1 IDAF CN1CCN(c2nc(NCCS(=O)(=O)N3CCCC3)c3cc(Cl)ccc3n2)CC1 45339213 FTXSKGRNFONYGV-UHFFFAOYSA-N 438.985 1.873 0 1 IDAF O=C(NCc1ccc(S(=O)(=O)N2CC3(CCOCC3)C2)cc1)c1cnc2[nH]ncc2c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c3nc4ccccc4c(=O)n3[C@H]1C[C@@]21c2ccccc2N2C(=O)[C@H]3CCCN3[C@@H]21 2356717056 GACSRZKCZGCRJX-ZIQNOLRYSA-N 439.475 1.601 0 1 IDAF Cc1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1S(=O)(=O)N1CCCCC1 2457581 VCMHBXDOFHUURL-UHFFFAOYSA-N 438.575 1.954 0 1 IDAF COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O 13334301 NNXFUYOQDUBSHH-XQGTZTBFSA-N 430.409 1.381 0 1 IDAF in-man O=C(CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NCCO 28818268 VUKPNWLGSLOHIF-AWEZNQCLSA-N 446.916 1.679 0 1 IDAF in-vivo CC[S@@](=O)CCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O 45391075 ICPOVOMOTWDBTQ-PMERELPUSA-N 426.498 1.887 0 1 IDAF Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](C)C(=O)N2 82237157 DDHCOIZKFXFDEI-PXNSSMCTSA-N 430.549 1.559 0 1 IDAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CC5)CC(=O)N4[C@H]3CO)cc2)c1 95797707 GRZPYOXCPBNYDW-GPXNEJASSA-N 447.535 1.963 0 1 IDAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccccn1 95906939 CYHIGVDTCJOZNR-HHXXYDBFSA-N 432.427 1.872 0 1 IDAF CC(C)[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 96927637 UYGDHZSXXCJDHX-HZPDHXFCSA-N 433.411 1.599 0 1 IDAF COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1 167283272 SERHCYCNGCIDFJ-OKILXGFUSA-N 439.451 1.422 0 1 IDAF C=[S@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(N)nc4ccccc43)n2)CC1 169694611 CTCWKARBWYESMQ-OSXTUODASA-N 427.534 1.202 0 1 IDAF C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc21)C1CCCCC1 210889242 TYTIRJBDMMCVSL-UWIFEVILSA-N 438.532 1.605 0 1 IDAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCO[C@H](CO)C3)cc2F)cn1 224742197 BPOFQHOOEJVCFI-INIZCTEOSA-N 444.488 1.914 0 1 IDAF O=C(O)c1nn(Cc2nc3cc4c(cc3[nH]2)OCCO4)cc1I 587185951 QMUMUPAVYPYSRI-UHFFFAOYSA-N 426.170 1.882 0 1 IDAF COc1cc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccc1O[C@H](C)C(=O)O 963212477 FMLPGQUWEYMCHD-WFTYINRHSA-N 440.456 1.118 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC1=O 2356799234 UEDWMQLTSSYLKY-FKSLSLAPSA-N 438.613 1.734 0 1 IDAF COC[C@@H](C)NC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29471408 RLNKOWRXHAHAHX-RTBURBONSA-N 432.517 1.625 0 1 IDAF COc1ccc2[nH]c(=O)c(-c3nc4c([nH]3)CCN(C(=O)CN3CCN(C)CC3)C4)cc2c1 84596894 MGMQJDRQKSPJAX-UHFFFAOYSA-N 436.516 1.059 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccccc1 95849646 AIVZVDBTBOXKNA-CNNODRBYSA-N 429.565 1.935 0 1 IDAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2CC1CCOCC1 95881434 GAIIVBPAQZZTRV-LGKPFJOYSA-N 441.572 1.894 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2CO)cc1 95906112 VNULUGLQCFNDCV-CEWLAPEOSA-N 447.557 1.326 0 1 IDAF O=C(Nc1ccc(CN2CCOCC2)cc1C(=O)C(=O)N1C(=O)CCC1=O)c1ccccc1 1772644272 HINFHDUPIIXJBB-UHFFFAOYSA-N 449.463 1.629 0 1 IDAF COc1cc(C2CC2)c(Cc2ccc3c(c2)CC3)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1857642548 FTEPLQZMSQXMMP-RXFVIIJJSA-N 426.509 1.777 0 1 IDAF CCCC[C@H](O)[C@H](O)C=CC=C(CCC[C@H](O)[C@H](CCC(=O)O)NCC)C[C@H](O)CO 2356541834 ITLPYIMOZPRNSE-KNOXWWKRSA-N 445.597 1.498 0 1 IDAF O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1Sc1ncccn1 2356618152 HOFVUUGSWYCYSP-APIJFGDWSA-N 427.446 1.570 0 1 IDAF CN1[C@H]2CCN(Cc3ccccn3)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccc(F)cc1 2356809212 AOOCXWOHHWSCNZ-FUPPJEDESA-N 439.535 1.690 0 1 IDAF Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)c(=O)n(-c2ccccc2)n1C 13132086 CUZDAMPFOBLSFT-HNNXBMFYSA-N 444.517 1.247 0 3 IDAF CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 4381726 FBMWHYLEFWSVCX-SVFBPWRDSA-N 426.517 1.800 0 1 IDAF CC(C)N(C(=O)C12[C@@H]3[C@@H]4C5(C(=O)O)[C@H]([C@@H]1C35I)C42C(=O)O)C(C)C 102955012 ROJQONFGDNYZSI-GGIQGOBRSA-N 445.253 1.467 0 1 IDAF CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3csc(CN4CCCC4)n3)[C@H]12 169316456 NQYHLMBEIZXPMN-XIRDDKMYSA-N 440.591 1.396 0 1 IDAF CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@H](O)[C@@H]2O1 2356290474 UMCAVCFWUUSMSA-FVNRHKFKSA-N 432.439 1.875 0 1 IDAF COc1cccc(CNCC2(COc3ccc(S(C)(=O)=O)cc3)C[C@H](O)[C@@H](O)C2)c1 2356695394 FOVLZXXJMDZBLT-SFTDATJTSA-N 435.542 1.769 0 1 IDAF O=C(NCCCN1CCOCC1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1 20664921 GPCMOMQDJZUNRI-UHFFFAOYSA-N 435.521 1.756 0 3 IDAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CSCC(=O)N1CCCN1CCOCC1 199231581 IFDKKUVRBLZKJJ-NRFANRHFSA-N 435.546 1.453 0 3 IDAF COc1ccc2c([C@@H](N)C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)csc2c1 40434612 YORLHZSEDHNXHU-HBUWYVDXSA-N 433.511 1.668 0 1 IDAF CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1C(F)(F)F 95577887 VESIRPJRGWDPGB-YRHQEJDOSA-N 446.422 1.321 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(O)cc1 95818379 YNSZNIPNNMZZOV-SVMVAKDDSA-N 445.564 1.640 0 1 IDAF CNC[C@H]1Oc2c(NC(=O)c3cc(C)nn3C)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95854699 CUHCRJBWGWCHGB-ZBQZNYHESA-N 429.521 1.420 0 1 IDAF O=C(NCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccnc1 95880554 CLCANBKWYJGKTL-ZXMXYHOLSA-N 430.508 1.724 0 1 IDAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(NC4CCCCC4)nc32)[C@H](O)[C@@H]1O 96901337 JKIBJPQLGMADCS-WVSUBDOOSA-N 432.525 1.537 0 1 IDAF 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COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688499 XSLDIBSITHUXPL-STXHMFSFSA-N 435.521 1.624 0 1 IDAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCOC)O[C@@H]1CO2 95891498 MZWHGDJVVCYRFN-ILZDJORESA-N 447.532 1.959 0 1 IDAF NC(=O)CC1(NC(=O)c2cc(OCC(F)(F)F)c(C3CCC3)cn2)CS(=O)(=O)C1 149248191 JEWOAYXYXPHPEM-UHFFFAOYSA-N 435.424 1.063 0 1 IDAF CCCC(=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 195376618 PZXGWDJLYNSNCY-UQTGNDFQSA-N 440.577 1.519 0 1 IDAF COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C(I)=COC2=O 254134199 VSJLQXZQZPVIJP-NHYWBVRUSA-N 446.193 1.542 0 1 IDAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccnc(Cl)c4[nH]3)CC2)CC1 586955868 OOWHFLDXQGTDGL-UHFFFAOYSA-N 440.957 1.924 0 1 IDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 587584504 APCPDZJJQRVVGF-HXOBKFHXSA-N 446.371 1.864 0 1 IDAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1C(F)(F)F 961954615 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O=C(NCCc1ccncc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2 95879482 OJPJHKXBAMLNED-SCPDWHHUSA-N 430.508 1.520 0 1 IDAF COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1 95901036 IZHKYGZZVSGRFT-HOQQESESSA-N 441.484 1.481 0 1 IDAF Cc1nc(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)s1 100280801 WMAVGIBKYFHBHA-ROUUACIJSA-N 442.541 1.829 0 1 IDAF CCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 149137002 AKZNCAQSDYFIKS-UHFFFAOYSA-N 427.480 1.552 0 1 IDAF COc1ccc(-c2coc3cc(O[C@@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1 238768140 AHVGRDMMMLZUJT-FHDYCXBFSA-N 444.436 1.017 0 1 IDAF COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]31)[C@H]2OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F 254114879 KKLDIHDNZXKKQK-AZBDMZNCSA-N 428.359 1.983 0 1 IDAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3cc(S(=O)(=O)NC)cn3C)nc2c1 586947009 ICUOMLWIHYTBCB-UHFFFAOYSA-N 425.536 1.507 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(N)ncnc3[nH]2)cc1 586953615 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COc1ccc(/C=c2/[nH]c(=O)/c(=C\c3ccc(OCc4ccccc4)cn3)[nH]c2=O)cc1 31905837 ZYBROJMDRVVDRZ-MSKUYSOUSA-N 427.460 1.703 0 1 IDAF CSCC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)O 45356427 KHUVQNFBAHNYDO-ULQDDVLXSA-N 439.603 1.343 0 1 IDAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@H]1CCCCNC1=O 82081995 HHJIBWOMHICOOU-KBXCAEBGSA-N 442.472 1.610 0 1 IDAF NS(=O)(=O)c1ccc(Nc2nnc(Sc3ccc(S(N)(=O)=O)cc3)s2)cc1 103295509 GKZDFLDMMFFFFZ-UHFFFAOYSA-N 443.557 1.728 0 1 IDAF COc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@@H]1O 2356290462 TUJYZIIONNAISJ-YTYFBAJQSA-N 426.460 1.328 0 1 IDAF COc1ccc(CNC(=O)CCCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1 9692430 LGLAVVYCCUZLED-UHFFFAOYSA-N 431.514 1.955 0 1 IDAF NCCCCNCCCCNCCCCNCCCCN(CCCCN)CCCCN 13438876 MEMPCVCIXYLWGL-UHFFFAOYSA-N 443.769 1.615 0 1 IDAF biogenic COCC(=O)OCC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 27900363 PUVLMZIGKJSEMS-HSZRJFAPSA-N 436.420 1.249 0 1 IDAF COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCCCC4)ccc3c2=O)cc1 28641121 RLQXOTMOPGYNGI-UHFFFAOYSA-N 436.512 1.962 0 1 IDAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3nccn3)ncc(F)c12 34820942 PMORBFGPKRCTBY-UHFFFAOYSA-N 447.430 1.450 0 1 IDAF CCCOc1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998409 UWTTXYWKHZQTKW-ZOGVOUMBSA-N 441.488 1.326 0 1 IDAF COc1ccc(-c2coc3c([C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)c(OC)cc(O)c3c2=O)cc1 59728972 DXJQWYBXEGXWSW-HXDLVKGFSA-N 444.436 1.725 0 1 IDAF CCOC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2Cc2ccc(OC)cc2)[C@@H](O)[C@@H](O)[C@H]1O 89840381 QLXKHBNJTPICNF-KNOXWWKRSA-N 448.468 1.646 0 1 IDAF CNC(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175463 BPHRHQXLXZIYEC-UHFFFAOYSA-N 431.460 1.583 0 1 IDAF O=c1nc2n(c(O)c1[C@@H](c1ccc(O)cc1)c1c(O)nc3n(c1=O)CCS3)CCS2 102490426 CSKRISWBYABHFL-NSHDSACASA-N 444.494 1.308 0 1 IDAF CC(=O)N1CCN(c2ccc(C)cc2)C(=O)[C@@H]1[C@@H](O)C(=O)Nc1ccc2c(N)nccc2c1 117615428 NAIJZRKUPCZCLM-LEWJYISDSA-N 447.495 1.689 0 1 IDAF Cc1cc(C(=O)O)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)n1 167100281 ONTRZKUULVSBOK-ZIAGYGMSSA-N 437.435 1.411 0 1 IDAF COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]31)[C@@H]2OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F 254114888 KKLDIHDNZXKKQK-JLUBWCKDSA-N 428.359 1.983 0 1 IDAF CN(C)CCn1c(=O)c(=Cc2ccc(F)c(F)c2)s/c1=C1\C(=O)Nc2cc(F)ccc21 299809243 JZYONXOFYFOBHV-OZXCRFBZSA-N 445.466 1.869 0 1 IDAF COc1cc(Nc2ncc(F)c(=NC[C@H]3CCCN(C)C3)[nH]2)cc(-n2nnnc2C)c1 473133691 AXEBDXBJWRVDAP-CQSZACIVSA-N 427.488 1.828 0 1 IDAF C[C@H]1COCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1 1772626858 QHIWHWOUYJFEGV-HNNXBMFYSA-N 437.953 1.866 0 1 IDAF CCCS(=O)(=O)N1CC2(CN(C(=O)c3ccc(Cl)cc3)C[C@H]3COCCN32)C1 2356289134 QESWFGNICFSKEK-KRWDZBQOSA-N 427.954 1.291 0 1 IDAF O=C1O[C@@H](CNC(=S)N2CCOCC2)CN1c1cc(F)c2c(c1)OC[C@@H]1CCCN21 27310412 CRVXOTXSAZDPTN-ZFWWWQNUSA-N 436.509 1.719 0 1 IDAF CCC(CC)Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)NCc2ccccc2)[C@@H](O)[C@H]1O 36272738 BLAIZXRDUIBTST-FBAVSBLXSA-N 440.504 1.362 0 1 IDAF O=C(N[C@@H]1CO[C@H]2[C@@H](n3nnnc3Oc3ccc4c(c3)OCO4)CO[C@@H]21)c1ccccc1 36361618 XAJYZLYNAPRMQA-OHQAAIJDSA-N 437.412 1.331 0 1 IDAF biogenic Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](C)C(=O)N2 82237156 DDHCOIZKFXFDEI-XLIONFOSSA-N 430.549 1.559 0 1 IDAF CNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1OC 88244322 MPDCAEABKKGDQK-ZDUSSCGKSA-N 449.533 1.673 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)N(C(=O)C3CCC3)[C@@H]21 95879257 KOASAFBRXHYUQU-WZCLIWAWSA-N 425.529 1.840 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)N(CC3CCOCC3)[C@@H]21 95879665 PHQFDNIBOLXFDN-WRBVGQLESA-N 441.572 1.798 0 1 IDAF C[C@H]1C[C@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@@H]12 101177639 CASMCXIOOWFXPJ-PWFQQWTISA-N 439.560 1.615 0 1 IDAF Cn1cnc2cc(-c3ccc(NCCO)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O 115624152 GZCKQRZUTLQDSR-UHFFFAOYSA-N 429.502 1.378 0 1 IDAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)o1)C(=O)N[C@H](CC(=O)O)C(=O)O 145944599 DNYIAXWWSUGOGI-NOZJJQNGSA-N 449.391 1.145 0 1 IDAF COc1cccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c1 299821510 KSCBNPOXGKLPEB-ZFFYZDHPSA-N 445.556 1.808 0 1 IDAF CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)ccc1N 299866219 VKHXQOHDIBXTKK-ICSRJNTNSA-N 442.516 1.945 0 1 IDAF C[C@@H]1C(=O)N2c3ccccc3[C@]3(C[C@@H](n4cnc5ccccc5c4=O)C(=O)O3)[C@@H]2N1C=O 2356423343 VTWNCGVXAGXDKJ-HUDPDHSWSA-N 430.420 1.313 0 1 IDAF O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)C1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 4388905 SLJIUNWYPQESNO-XCRHUMRWSA-N 430.534 1.572 0 1 IDAF CCC(=O)N(c1ccccc1)C1(COC)CCN(C[C@H](C)n2nnn(CC)c2=O)CC1 26388178 VARHBOGGUMCOCH-SFHVURJKSA-N 430.553 1.945 0 1 IDAF OC[C@H]1O[C@H](n2cnc3c(NC4CCCC4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 49113643 WYCWBDKQPDPEEL-OYRIPWCXSA-N 426.477 1.536 0 1 IDAF O=c1c(NCc2ccccc2)c2n(c(=O)n1CCN1CCOCC1)[C@H](c1ccccc1)CN2 82208620 YHUKKLSYHVNWRH-NRFANRHFSA-N 447.539 1.969 0 1 IDAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@@H]5C[C@H]4CO5)n2)CS(=O)(=O)C3)cc1 84653886 JPOAQDAFYRTLEO-GJZGRUSLSA-N 429.502 1.691 0 1 IDAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1ccccn1 95905974 ATNBGHAIPSJDCM-VDZJLULYSA-N 437.493 1.228 0 1 IDAF COc1ncc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cn1 139491055 CHJNDIOZNWYZLA-GJZGRUSLSA-N 437.504 1.941 0 1 IDAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1ccccc1OCc1nonc1C(N)=O 169715862 VZSIUHVYWPTTCR-WBVHZDCISA-N 442.428 1.542 0 1 IDAF Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCCO3)cc1 214189288 ZJRCSMNNGPSVHF-PKOFMYQESA-N 436.888 1.525 0 1 IDAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@@H](C)O 299876456 FTAGNRKFGFLJEF-UIFIKXQLSA-N 426.513 1.921 0 1 IDAF COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)Cc1cc(C(N)=O)c(O)nc1C3 473182550 IDIFAKCOQGYGTC-FTBPSBKWSA-N 435.524 1.703 0 1 IDAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccn3)C2)C(=O)N1Cc1cccc(Cl)c1 2356290782 BNYPCMWVOJPFAR-RTBURBONSA-N 426.904 1.294 0 1 IDAF COc1ccc(CNCC2(COc3ccc(S(C)(=O)=O)cc3)C[C@H](O)[C@@H](O)C2)cc1 2356319713 ZUPKXBNAVYGDAW-SFTDATJTSA-N 435.542 1.769 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NC(=O)c3ccccc3)CN12)NCc1ccc(F)cc1 2356838773 MCZDOYBADJQLIK-NJDAHSKKSA-N 438.503 1.593 0 1 IDAF COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 15063094 NNXFUYOQDUBSHH-MZPKRIOBSA-N 430.409 1.381 0 1 IDAF endogenous,in-man Nc1nc(O)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1 40465964 ZOTCNCWVYGUWHD-AWEZNQCLSA-N 432.433 1.083 0 1 IDAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O 82235429 YKNQAASQAQAHDM-QAPCUYQASA-N 434.562 1.040 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CC2)O1)NCc1ccccc1Cl 95887133 WLNIOOYIEOTSJB-KVPLUYHFSA-N 436.936 1.892 0 1 IDAF Cc1noc(C)c1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21 95887307 XOXZVIQHUYDNGA-ZJPYXAASSA-N 436.509 1.349 0 1 IDAF CC[C@H](NC(=O)CCc1ccc(-n2cccc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O 169701560 UOTSSZSXOLHXGG-ROUUACIJSA-N 428.489 1.140 0 1 IDAF CN1CCN2C[C@H](NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)C[C@H]2C1 261185741 XJDDEFAOESHKGJ-GGAORHGYSA-N 439.604 1.505 0 1 IDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N(C)C)n(C)c(=O)n(C)c2=O)N1 587756692 DZBNWACCGFAVQL-BJOHPYRUSA-N 425.302 1.675 0 1 IDAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@H]2[C@H]1O)Nc1ccc(F)cc1 2356459147 AMMRQXOAWXIJGD-OSBBLCOHSA-N 443.422 1.491 0 1 IDAF CC(=O)N1[C@H]2N(C(=O)[C@H]1C)c1ccccc1[C@]21C[C@H](n2cnc3ccccc3c2=O)C(=O)O1 2356601208 NUQCPGVGUYQPOZ-SUIIFUHHSA-N 444.447 1.703 0 1 IDAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3cccc(Cl)c3)CN21 2356850339 PPNNMLTWJGCBMT-WOZUAGRISA-N 448.995 1.789 0 1 IDAF CCS(=O)(=O)CCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O 45354036 RATZQEHSGZHURA-UHFFFAOYSA-N 442.497 1.553 0 1 IDAF Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@H]4CCNC4)CC3)c2)n[nH]c(=O)c1C 45354830 SPTBVSCVCJAIRX-QGZVFWFLSA-N 441.507 1.011 0 1 IDAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82130863 CINHYFMPWBBJML-GDBMZVCRSA-N 442.520 1.442 0 1 IDAF Cc1ccc(CO[P@@]2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O2)cc1 169346274 RITWJJSSSCXXPV-VJKDTHQUSA-N 433.361 1.716 0 1 IDAF CCCC[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 238734772 RQVHZRRXZBBXMY-SOKAGKCESA-N 436.461 1.103 0 1 IDAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(-n4cnnn4)ccc3[nH]2)cc1 586947449 YWQXHHIUNXDJFA-OAHLLOKOSA-N 425.474 1.663 0 1 IDAF C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@H]2[C@H]1O 2356316107 DERGAPNGLWHSKS-QCCQFMBRSA-N 449.636 1.789 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccccc1 61946288 XQMLHVPKHCFFAW-WAOWUJCRSA-N 443.548 1.575 0 3 IDAF CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(C)cc1 61947108 APPDJTZGDGSICY-MPWIWIEXSA-N 430.505 1.373 0 3 IDAF O=C(NCCO)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1 28704888 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1 IDAF CN1c2nc(C3=CCN(C(=O)c4ccon4)C3)ccc2N(C[C@H]2CC2(F)F)S1(=O)=O 1772632651 WINCCLNWCXNRGO-GFCCVEGCSA-N 437.428 1.765 0 1 IDAF COc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)cc1 1857548813 BEYYIYAKIVFLHQ-IBGZPJMESA-N 449.529 1.891 0 1 IDAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 95906125 ZWAFIMYTTPUBSA-SLFFLAALSA-N 430.480 2.000 0 1 IDAF CS(=O)(=O)c1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 117817902 LYSQLMKWDVAPMI-PXNMLYILSA-N 438.469 1.554 0 1 IDAF COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OC(C)C)O[C@H]2[C@]12CCO2 201018019 YYTLYCXDORBBNN-MVXGGCNYSA-N 427.354 1.422 0 1 IDAF Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)nc1-c1cc2c(cn1)C(=O)NCC2 205113435 UCRJNBKALXECCP-UHFFFAOYSA-N 436.497 1.514 0 1 IDAF C[C@@H]1C=C[C@H]2CCCC[C@H]2[C@H]1C(=O)c1c(O)c([C@@]23CC[C@H](O)[C@@H](O2)[C@H]3O)cn(O)c1=O 238756222 VWTPXSZEHJMEGW-JSRNRJMSSA-N 431.485 1.712 0 1 IDAF Cc1c(Br)cc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2c1C 587221171 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CCN1C(=O)NC(=O)[C@@]12CC[C@@]1(O)[C@@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2 473210175 HOXVEQPEYBUSKK-GMHONNGPSA-N 425.529 1.896 0 1 IDAF COc1cc2c(cc1OC[C@H](O)CN1CCN(C(=O)c3ccco3)CC1)C(=O)[C@@H](C)OC2 1857596296 JPPYDXPNZNUHCA-NVXWUHKLSA-N 444.484 1.587 0 1 IDAF COc1ccccc1N1CCN(C(=O)[C@@H]2O[C@H](CCN3CCC(O)CC3)CC[C@@H]2O)CC1 2356300296 GMGUCQDAQKYJML-IEIRFRATSA-N 447.576 1.099 0 1 IDAF C[C@H](O)[C@H](O)C=Cc1cccc(O)c1Cc1ccc(O)c(CO)c1C=C[C@H](O)[C@@H](C)O 2356441383 PGIVGADSSQBXCQ-CPTJHYFTSA-N 430.497 1.691 0 1 IDAF CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3cn(C)c4ccccc34)CN21 22936980 GWQHTXFLKZFKQQ-JQVVWYNYSA-N 425.577 1.858 0 1 IDAF biogenic NCCC[C@@H](NC(=O)c1ccc(OCc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)O 29332309 DGBCLPLMYXTEEW-QGZVFWFLSA-N 425.445 1.006 0 1 IDAF Cn1c(C(C)(C)NC(=O)c2ncccn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 36925339 RHFNMJIJQXWOKR-UHFFFAOYSA-N 440.435 1.010 0 1 IDAF COc1ccc2c([C@@H](N)C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)csc2c1 40434614 YORLHZSEDHNXHU-QWQRMKEZSA-N 433.511 1.668 0 1 IDAF Nc1nc2nc(C(=O)NCc3cn(Cc4cccc5ccccc45)nn3)cnc2c(=O)[nH]1 84689012 GFVJEWBVMAYCHY-UHFFFAOYSA-N 427.428 1.018 0 1 IDAF O=C(Nc1cc(F)ccc1F)N[C@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@H]1CO 95676751 AWOFXEOJWLHGJO-XUWXXGDYSA-N 435.431 1.605 0 1 IDAF Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)CN5CCOCC5)CC(=O)N4[C@H]3CO)cc2)c1 95795599 LDLQNQJHOVKHTI-MVERNJQCSA-N 449.551 1.492 0 1 IDAF O=C(NCC(F)(F)F)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)C1CCCC1 95880893 RPPLNSXHOKAOCB-IRWJRLHMSA-N 427.423 1.207 0 1 IDAF CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1 95900306 MTNZWEPDKOJLIY-IRLNJFMJSA-N 425.485 1.736 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1CC1CCOCC1 100140136 PSUGAAKXXABFGZ-ZFIHIDHNSA-N 429.561 1.798 0 1 IDAF CCC(=O)[C@H]1C(=O)[C@@H](C[C@@H]2C(=O)[C@@H](C(=O)CC)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O 169719649 OLUHZGASAASKLT-FKGLVLAHSA-N 432.469 1.294 0 1 IDAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O 238782830 SVQOEFMFPWOSRE-PWYPFDFJSA-N 448.424 1.019 0 1 IDAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1 586931473 DPBDCWUKOKGVAB-UHFFFAOYSA-N 438.531 1.643 0 1 IDAF COc1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2n1 586955336 GSGXTXWKKCQHMH-UHFFFAOYSA-N 436.538 1.280 0 1 IDAF COc1cc2cc([C@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c(O)nc2cc1OC 963221269 XCUYPYSLJKHRFL-FTRWYGJKSA-N 449.467 1.528 0 1 IDAF CC(C)NC[C@H](O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 1857537964 GSFLHNJHWSDSTE-SFHVURJKSA-N 435.546 1.044 0 1 IDAF Cc1c(C(=O)N2C[C@@H]3CN(c4ccccc4)C[C@H]3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857593513 DYRVZSPPZGTPFM-IRXDYDNUSA-N 429.484 1.725 0 1 IDAF Cc1cc(C)c(S(=O)(=O)NC(=O)CN2CCn3c(nnc3C(F)(F)F)C2)c(C)c1 1857599467 GMXZLNIJRYPEMW-UHFFFAOYSA-N 431.440 1.543 0 1 IDAF O=C(N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@H](O)[C@H]1O)c1nc2ccccc2s1 2356422172 IHVSEQBCTMKTDW-QTLCSOKXSA-N 440.525 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446.573 1.732 0 1 IDAF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)C[C@]12O 255207513 DRFYRPZKEHUQPM-FNKUDFEBSA-N 432.513 1.363 0 1 IDAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=C[C@H]4NC=C(Cl)[C@@H]4N=C3)CC1)C2 261190164 YVINNKVWYCHZKJ-SJORKVTESA-N 428.924 1.543 0 1 IDAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cnncc3[nH]2)c1 586944377 PBFTYHLOUUIDQV-UHFFFAOYSA-N 434.909 1.964 0 1 IDAF O=C1[C@H]2C[C@H](O)CN2C2(CN(Cc3c[nH]c4ccccc34)C2)C(=O)N1Cc1ccccc1F 2356320218 OEUSOAYJADGIMP-PGRDOPGGSA-N 448.498 1.866 0 1 IDAF CCCc1ccc(O[C@H](C)Cc2ccccc2)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356625783 ZKVRSNBRTIQMBB-IYPJHBBLSA-N 432.513 1.828 0 1 IDAF CO[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@]3(C)C(=O)[C@H](O)C[C@H](C)[C@@H]3C[C@@H]3OC(=O)C[C@](O)([C@@H]1C)[C@@]32C 2356752129 FPWKUSDUEHCAJW-GJGJWXDWSA-N 438.517 1.248 0 1 IDAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(COC)C(C(=O)O)=C3C1 2356773597 DCBXVGXZRNCLMM-CTGXKPBISA-N 432.565 1.390 0 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169055174 SBCRJCBELRZCDR-AWEZNQCLSA-N 426.473 1.789 0 1 IDAF Cn1cccc1CN1CCc2sccc2[C@@]12C=C(CO)O[C@H](CN1CCOCC1)C2=O 962398239 MKDYFBLGPFAQPC-NFBKMPQASA-N 443.569 1.517 0 1 IDAF COC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O 1772623311 KNEHKBCZXUWEDN-QKZATRHHSA-N 433.896 1.536 0 1 IDAF COc1ccc(CN2C[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)[C@@H](OC)C2)cc1 1772647153 ZHTJCCAIYWCLJD-QUCCMNQESA-N 439.516 1.935 0 1 IDAF COC(=O)c1c(CC=C(C)C)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccccc2c1O 2356678869 WCUOQOGGFSTETF-YBVJTHMASA-N 448.468 1.019 0 1 IDAF COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)c(OC)cc3o2)cc1 2356786000 YMFOIRDYBGXPNA-NNFKMCMOSA-N 430.409 1.337 0 1 IDAF O=S1(=O)C[C@H](N2CCCC2)CN1Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1 95569540 GMFAAYXEIBKFBD-QGZVFWFLSA-N 429.468 1.955 0 3 IDAF COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(cccc4=O)[C@@H]2N3C(=O)C2CC2)c1 95879225 HHBBZWANORDDKP-IVOMFYJKSA-N 437.496 1.074 0 3 IDAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)CC(=O)N2 756188 XPBZGQGEYYWARP-PGRDOPGGSA-N 440.544 1.563 0 1 IDAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cnccn2)C1 4546028 IEANHYSJZHCUEU-IRFCIJBXSA-N 426.517 1.596 0 1 IDAF N=C(N)c1ccc2cnn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1 13835130 KYJKSMUHODGKFS-UHFFFAOYSA-N 449.496 1.668 0 1 IDAF CC(C)(CC(=O)O)CC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1Oc1ccccc1 25410978 VTUOMUCSTNUENH-BODMPHMZSA-N 431.449 1.180 0 1 IDAF biogenic COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(C)(=O)=O)c1 28968567 KWACLJKGSSGOOC-LEWJYISDSA-N 434.558 1.308 0 1 IDAF CCCC(=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 40738078 PZXGWDJLYNSNCY-ONEIMMGNSA-N 440.577 1.519 0 1 IDAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95727023 LSNBZWFNDZRHDQ-LFTWUBEQSA-N 446.591 1.380 0 1 IDAF Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)cc1 95906381 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CO[C@@H]1[C@@H](F)CN(C(=O)Cn2nc(C(N)=O)c3ccccc32)[C@@H]1C(=O)NCCC(C)(C)C 210588368 BWVNBFMWAFGERM-ZOCIIQOWSA-N 447.511 1.252 0 1 IDAF CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3csc(CN4CCCC4)n3)[C@@H]12 253641010 NQYHLMBEIZXPMN-BHYGNILZSA-N 440.591 1.396 0 1 IDAF Cn1[nH]c2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc2c1=O 261190723 ZADJUXHBQIKTIA-UHFFFAOYSA-N 436.516 1.779 0 1 IDAF O=C1c2ccc(O)cc2O[C@](CO)(CN[C@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(F)cc1 587378077 UGHYSORGMBYEKQ-ZRCAFCQKSA-N 435.473 1.398 0 1 IDAF COc1cc2c(c3oc(=O)c4c(c13)Cc1cc3c(O)nc(O)nc3nc1-4)[C@]1(O)C=CO[C@@H]1O2 587562790 KTHXHMJIYSWLKX-IFMALSPDSA-N 447.359 1.572 0 1 IDAF COc1cccc(-n2c(N)c([C@@H]3NC[C@@H]4CC(=O)N(C)c5cccc3c54)c(O)nc2=O)c1 963037909 YURDNQMBZYTUPL-FKIZINRSSA-N 433.468 1.672 0 1 IDAF CN(C)c1nc(=Nc2ccccc2)nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]1 1857599306 WVUNXAMHZFCUJQ-UHFFFAOYSA-N 428.478 1.395 0 1 IDAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3cccs3)C2)C(=O)N1Cc1ccccc1Cl 2356290465 TZLPJDXNKRAETO-CRAIPNDOSA-N 431.945 1.960 0 1 IDAF CC[C@]1(O)CC[C@@H]2CC=C3OC(=C4OC(=O)C(CO)=C4OC)[C@H](CO)[C@@H]3[C@@H]3CCC[C@@H]1N32 2356520357 KLQDTLMSEREXIR-QLOXEDIQSA-N 447.528 1.717 0 1 IDAF COCC=C1CN2[C@H]3C[C@@]4(C(=O)Nc5c(OC)cc(OC)c(OC)c54)[C@H]2C[C@H]1[C@@H]3OC 2356593611 QDLNTICPIPZCPH-YZSMFOJJSA-N 430.501 1.967 0 1 IDAF COCOC(=O)[C@@H]1N2C(=O)[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)[C@H]2SC1(C)C 1851096 QTQPGZVDUCMVLK-LDDOYCOJSA-N 433.530 1.474 0 1 IDAF biogenic COc1ccc(C[C@@H]2NC(=O)[C@H]3C[C@@H](NS(=O)(=O)c4cccs4)CCN3C2=O)cc1 25177383 HWGSPWYIALLIIC-BHYGNILZSA-N 449.554 1.136 0 1 IDAF biogenic O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCc2ccccc2C1 95904785 UUCVYODLOURTDX-KSEOMHKRSA-N 442.537 1.624 0 1 IDAF COc1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2n1 586962669 YEGWBESFVDAXNF-UHFFFAOYSA-N 441.469 1.908 0 1 IDAF COC(=O)NCCCn1nc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21 1772648319 GRTDDIZIUSADLD-MAUKXSAKSA-N 444.536 1.526 0 1 IDAF 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438.488 1.738 0 1 IDAF O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccncc2)[C@@H]1C(=O)c1ccc2c(c1)OCO2 108702017 VDWPOVBCAOFSLS-UXHICEINSA-N 437.452 1.094 0 1 IDAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O 144357758 ROLFUJWXUIPIFT-YGRLFVJLSA-N 447.469 1.474 0 1 IDAF CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3O)[C@@]13[C@@H](OC)CC[C@@]4(CO)CN(CC)[C@@H]1[C@@H]2C[C@H]43 255261374 QPXZQBCIQBOHBF-YNLINXDKSA-N 435.605 1.921 0 1 IDAF O=S(=O)(O)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586941078 DQRSLVNVKRRNAT-UHFFFAOYSA-N 425.444 1.059 0 1 IDAF Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccncn3)nc21 653793693 VZUXUHOATHYPBY-UHFFFAOYSA-N 430.396 1.973 0 1 IDAF Cc1ccc(S(=O)(=O)NCc2cn(Cc3cc(=O)oc4cc(O)ccc34)nn2)cc1 1772592268 MAOXQCWZBQREHX-UHFFFAOYSA-N 426.454 1.925 0 1 IDAF C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O 1857559640 UEVOBVXQFCZNMZ-MRXNPFEDSA-N 427.891 1.699 0 1 IDAF CC=CC=CC=CC(=O)N(C)[C@H](C(=O)N(C)[C@H](C)C(=O)N1CCC[C@H]1C(N)=O)C(C)C 2356315814 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IKPQYBPLUXLCKD-MKBNYLNASA-N 449.367 1.696 0 1 IDAF CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1 95900399 FIBNIYVZMCRVDE-SNDIGXPUSA-N 446.525 1.960 0 1 IDAF CCN1C[C@@]2(C)CC[C@H](OC)[C@@]34[C@H]2[C@H](O)[C@@]2(OCO[C@@H]2[C@@]25C[C@H](OC)[C@@H](C[C@H]23)[C@@H]5OC)[C@@H]14 2356617293 XFLXGAXDPDOUID-ONVVIMLSSA-N 449.588 1.664 0 1 IDAF Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4cccs4)C3)ccc21 6578189 AFFBOOQKRVZPRX-CYBMUJFWSA-N 435.527 1.910 0 3 IDAF CCCC(=O)N[C@@]1(C(=O)NCCCNCCCCNCCCN)CCc2ccccc2C1 13606837 SZBBKBVEFNNLQZ-VWLOTQADSA-N 445.652 1.645 0 1 IDAF COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(CCCO)cc2OC)cc(OC)c1O 14616739 MFTGHHCPUVBWFW-PMACEKPBSA-N 438.473 1.825 0 1 IDAF biogenic COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O)C[C@@]1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=O 14718629 JHYVCDKCOPULDO-ZPBXOSQXSA-N 440.404 1.277 0 1 IDAF biogenic CCCn1nnn(CCN2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)c1=O 26379285 BVFMVFMRQYRCKQ-UHFFFAOYSA-N 444.536 1.301 0 1 IDAF COCC1(COC)Oc2ccc(Br)cc2[C@@H](Nc2ccc(=O)n(C)n2)[C@@H]1O 27212400 ZOBSOUNMIZYQID-SJORKVTESA-N 440.294 1.481 0 1 IDAF O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(F)cc1 95907085 GSUHFEPNJRGKGJ-BBTUJRGHSA-N 442.443 1.675 0 1 IDAF CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(C(=O)O)c4)c3)nc2n(CC)c1=O 144874131 MXFBBMZOZPROJZ-UHFFFAOYSA-N 446.467 1.930 0 1 IDAF CC(=O)[C@@]1(C(=O)c2ccccc2)C(=O)[C@](C)(O)[C@]2(C(C)(C)O)O[C@@H](C)C[C@@H](C(=O)O)C[C@@H]12 238777691 PCHORUFZBQUURI-XNXSLVQRSA-N 446.496 1.804 0 1 IDAF C[C@]12[C@H](O)C(=O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@]1(O)CC[C@@H]2c1ccc(=O)oc1 2356460008 GYNRCHNCFPXZSR-KBMDULFGSA-N 432.513 1.507 0 1 IDAF CNC(=N)N[C@@H](CCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1)CCN1C=CNC1 2356808845 AKQLJZDKIHOGKJ-SFHVURJKSA-N 445.564 1.868 0 1 IDAF O=C1c2cscc2S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 25983474 YZXCHMRXLGKGFF-UHFFFAOYSA-N 441.966 1.938 0 1 IDAF O=c1nc(O)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc(-c3ccccc3)c(-c3ccccc3)nc12 28096107 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1.296 0 1 IDAF CC=C(CO)C(=O)O[C@@H]1C2=C(C)[C@H]3C[C@]4(CO)C(=O)O[C@@H]5CC[C@H](C)[C@]1(C)[C@@]5(O)C[C@@]24O3 2356448535 GPMKXRLTJLVUTR-SPPJRTSKSA-N 448.512 1.170 0 1 IDAF COCCCN1C(=O)[C@H](CC(=O)NCc2ccco2)CC(C(=O)N2CCOCC2)=C1C 61921917 ZLEVPSSVHQUCBM-KRWDZBQOSA-N 433.505 1.304 0 3 IDAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCc1ccncn1 95907196 FGSBDXCXVONGMI-LESCRADOSA-N 435.431 1.491 0 1 IDAF CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C 96916209 VTBCDFFCSOSWSW-UHFFFAOYSA-N 436.516 1.155 0 1 IDAF COc1ncc(OC)c2c(C(=O)C(=O)N3C[C@H]4CN(C(=O)c5ccccc5)C[C@@H]4C3)c[nH]c12 299838370 QGMJLQAXMOHHGW-HZPDHXFCSA-N 448.479 1.993 0 1 IDAF COc1ccc(Cc2nc3cc4c(cc3[nH]2)OCO4)cc1S(=O)(=O)N1CCOCC1 586956610 FCBOYZYAHNPAPE-UHFFFAOYSA-N 431.470 1.912 0 1 IDAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc(S(C)(=O)=O)ccc2[nH]1 587181529 UGPVFCWDBUYOOD-UHFFFAOYSA-N 446.226 1.670 0 1 IDAF O=c1cc(-c2cccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)oc2c1ccc1occc12 2356566326 DJCDSGSDGQRCIB-YBNCXLCVSA-N 440.404 1.385 0 1 IDAF O=C(N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12)N1CCOCC1 2356812445 BJOQXDYPURWRDT-NCXUSEDFSA-N 429.452 1.271 0 1 IDAF CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(N)=O)CCCC3)C(=O)N2 13588481 VJHWNDGPWFUUKL-WJDWOHSUSA-N 428.514 1.712 0 1 IDAF COc1cc(OC)c2c(=O)cc(-c3ccc(O[C@@H]4OC[C@](O)(CO)[C@@H]4O)cc3)oc2c1 14447734 FNCGNVIFRRKVAT-BHIFYINESA-N 430.409 1.297 0 1 IDAF biogenic O=C1[C@H]2[C@H]([C@@H]3C=C[C@H]2CC3)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 25978761 COQWDTHYTCXEBF-MANSERQUSA-N 431.562 1.132 0 1 IDAF OC[C@@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 34123584 TUGMXIURLRAWSS-RPLOAYLJSA-N 447.495 1.682 0 1 IDAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCN(C)C 82071236 MWSXWQAEPAICIJ-GOSISDBHSA-N 448.545 1.680 0 1 IDAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O 82166285 GUWVMLUMKAORQB-HXUWFJFHSA-N 430.549 1.787 0 1 IDAF COc1cc(C)ccc1S(=O)(=O)NC(C)(C)CCCOCn1ccc(=O)[nH]c1=O 84689840 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449.515 1.864 0 1 IDAF CCCNC(=O)N1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)O 95879636 FHCLYDVEYBFXLP-SMMRIJLZSA-N 441.484 1.692 0 1 IDAF CN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCOCC1 95881029 MSXADQPJJLVYQQ-WASFNIDFSA-N 435.524 1.471 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 95906109 VNULUGLQCFNDCV-JBACZVJFSA-N 447.557 1.326 0 1 IDAF COc1ccc(N2C(=O)[C@H]3C=C[C@@H](n4[nH]c(=O)n(Cc5ccccc5)c4=O)C[C@H]3C2=O)cc1 102915948 UUVVWBZBKOWYBO-YZGWKJHDSA-N 446.463 1.702 0 1 IDAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(Cn3ccc(=O)[nH]3)cc2)c1 114079170 XMWLUGVHOMCRDL-UHFFFAOYSA-N 431.500 1.994 0 1 IDAF O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(C(=O)c2ccno2)CC1 167609174 RRKMCSDTUSIQMV-UHFFFAOYSA-N 447.495 1.826 0 1 IDAF COc1ccccc1N1CCN(C[C@@H]2COC3(CCN(C(=O)[C@@H]4CCCN4)CC3)O2)CC1 299837051 PCMIZIOZMQFVGQ-UXHICEINSA-N 444.576 1.303 0 1 IDAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(S)nc(S)nc2[nH]1 587181242 PDXQEPIEQMUQHL-UHFFFAOYSA-N 434.244 1.634 0 1 IDAF CCOC(=O)c1nnn(C[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C(=O)OCC 587435541 GHRHERUHMAZGFK-ASSNKEHSSA-N 429.429 1.846 0 1 IDAF CC(C)(C)c1[nH]cnc1/C=c1\nc(O)/c(=C/c2cccc(C(=O)N3CCCC3)c2)nc1O 1857756411 WXHXBNPBKXZHQQ-BKHHGCLFSA-N 433.512 1.802 0 1 IDAF COC(=O)c1cc(C=CC(C)(C)O)c(O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(CC=C(C)C)c1 2356432776 MIMUMYOVNAMOBO-WEMPKCCASA-N 436.501 1.584 0 1 IDAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NC2CCCC2)C(=O)N1CCCN1CCCC1=O 61920966 IHZWBVPHRKRJPG-KRWDZBQOSA-N 432.565 1.659 0 3 IDAF CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(F)cc1 61949097 FWBVYDWKUVUTLT-XZWCOCNFSA-N 449.482 1.725 0 3 IDAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1 13334271 SNYZBYGDUMJVSM-FFLYNUPXSA-N 430.409 1.381 0 1 IDAF biogenic CCO[P@](=O)(O)N[C@H](C(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)NC)[C@@H](C)CC 26649799 AXYVPEUJFOLNRT-XKQJLSEDSA-N 429.454 1.610 0 1 IDAF O=C(NC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1cccc(Br)c1 38309508 SKFWLOWKPLIHHW-ZSYWTGECSA-N 434.334 1.203 0 1 IDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc3c(c2)OCO3)O1)N1CCCCC1 95887164 TYHBJRPCTKOJBR-VAWZGJIGSA-N 446.544 1.927 0 1 IDAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 95892516 IGILAAGUOSPXCV-POZUXBRTSA-N 440.456 1.673 0 1 IDAF CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 95901976 SOARVSRWKWCBLL-GBPFJNKXSA-N 443.544 1.584 0 1 IDAF O=C(O)Cn1nnc(-c2nnc(N3CCC4(CC3)Cc3ccccc3C(=O)O4)s2)n1 200038154 AAYLWJHTUQKURI-UHFFFAOYSA-N 427.446 1.028 0 1 IDAF CS(=O)(=O)N1CCN(c2cc(-c3n[nH]c4ccc(-c5cnccn5)cc34)ncn2)CC1 225571050 MHHQEVOBNOGMLM-UHFFFAOYSA-N 436.501 1.559 0 1 IDAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@]3(C)[C@@H](O)[C@@](C)(O[C@@H]3[C@@H](C)O)[C@H]2O)c1C 238734667 BSRDUXPTQGXEQN-FEUJOXJRSA-N 434.485 1.500 0 1 IDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CC[C@]12NCCc1c(OC)ccc(Cl)c12 963256209 CBRAZVHVAZRHSO-VXKWHMMOSA-N 430.888 1.958 0 1 IDAF CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)[C@@]2(N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)[C@](C)(O)C12CC2 963487765 DAIDMWJKBZAHKD-GYAUDKLLSA-N 441.524 1.656 0 1 IDAF O=C(C=Cc1ccc(O)cc1)O[C@@H](C(=O)O)[C@@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)O 2356811568 BFEFLDQQDKPMIB-WOJBJXKFSA-N 442.376 1.817 0 1 IDAF COc1ccc(S(=O)(=O)N2CC[C@@H]3NC(=O)N(c4cccc(OC)c4)C(=O)[C@H]32)cc1 2356823428 GMOONRKLUPNJNV-ROUUACIJSA-N 431.470 1.592 0 1 IDAF CC[C@@H](C)NC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O 6296530 PYFLLLBWAMEOEO-CQSZACIVSA-N 449.529 1.584 0 1 IDAF OC[C@H]1O[C@@H](n2cnc3c(NC[C@@H]4CCCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 13649557 UXTNOAZIQFOQSU-OMNPOQOLSA-N 425.489 1.360 0 1 IDAF COc1cc(COc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)ccc1NC(=O)C(=O)O 14980323 VPQTWQRHEYLDMH-UHFFFAOYSA-N 429.337 1.808 0 1 IDAF O=C(NCc1ccc(F)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)C1CC1 95794494 VHBOWZILJAMHGA-LMQGHGSNSA-N 425.460 1.204 0 1 IDAF CN(C)CCN(C)S(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3[C@@]1(C)O)C(=O)N2 100574629 HVZBVVJOJBZVPB-SHQVNNEXSA-N 442.541 1.865 0 1 IDAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)o1)C(=O)N[C@H](CC(=O)O)C(=O)O 145944379 DNYIAXWWSUGOGI-TVQRCGJNSA-N 449.391 1.145 0 1 IDAF Cc1ccccc1COc1ccc(S(=O)(=O)N2CCC[C@](C)(O)[C@@H]2C(=O)NO)cc1 165503153 FYNYGUYHKZWCAU-FPOVZHCZSA-N 434.514 1.984 0 1 IDAF CCOC(=O)C1=NO[C@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)C(=O)[C@@H]12 169690017 DWNHDAZTKYKHER-JXPXECLKSA-N 442.468 1.431 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(C)(=O)=O)cc3[nH]2)[C@H](C)O)cc1 586935295 LFNLMDVCTIZETJ-APPDUMDISA-N 439.515 1.375 0 1 IDAF O=C1[C@@H]2Cc3nc[nH]c3[C@]3(C(=O)Nc4ccc(OC(F)(F)F)cc43)N2C(=O)[C@@H]2CCCN12 963217387 FSCUFHDZXJYUIS-CKFHNAJUSA-N 447.373 1.262 0 1 IDAF O=c1n(S(=O)(=O)c2c(F)cccc2F)ccn1S(=O)(=O)c1c(F)cccc1F 1857542852 GGVXMPGXOWSBEW-UHFFFAOYSA-N 436.364 1.680 0 1 IDAF COc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4cccs4)C3)C2=O)cc1 2356331523 JWPNCODVDLDBPI-QFBILLFUSA-N 427.526 1.315 0 1 IDAF O=C(NCCN1CCOCC1)C1=CC2=N[C@@H](c3ccc(F)cc3)C[C@H](C(F)(F)F)N2N1 104030475 ARGXXOWHTJCBEY-NVXWUHKLSA-N 441.429 1.752 0 3 IDAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cnccn2)C1 4546030 IEANHYSJZHCUEU-ZVDOUQERSA-N 426.517 1.596 0 1 IDAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)C(N)=O)C[C@H]1C(=O)N2 25208482 WGXYKSDLZHNUIK-INIZCTEOSA-N 442.859 1.106 0 1 IDAF biogenic COc1ccc(CN2CCN(C(=O)[C@H]3COc4ccc(O)cc4O3)CC2)c(OC)c1OC 27301217 BAMUDFUJSZRVDO-HXUWFJFHSA-N 444.484 1.902 0 1 IDAF COc1ccc(CC(=O)NCc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)cc1OC 27554001 XEINCWQFUZACMT-UHFFFAOYSA-N 448.273 1.855 0 1 IDAF O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(-c3ccccc3F)c(=O)[nH]c2c1 28640459 JMHWZZPGKZGYKD-UHFFFAOYSA-N 426.448 1.270 0 1 IDAF CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(C(=O)N(C)C)cc43)cc2)CC1 45497962 FTTXXBANKVBARF-QNGOZBTKSA-N 433.512 1.863 0 1 IDAF Cc1ccccc1SC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 49014241 ONRJXNKUWBFJQE-QHFMHODHSA-N 443.529 1.747 0 1 IDAF 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1.849 0 3 IDAF CN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1cc(Br)cnc1N 20484259 AGTVYPXLTFYLPM-UHFFFAOYSA-N 427.324 1.705 0 1 IDAF COc1cc([C@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)NCCO)cc(OC)c1O 24717296 HCCOIZIIFWTFMB-HNNXBMFYSA-N 442.468 1.863 0 1 IDAF biogenic O=C(c1cccs1)N1CCN2C(=O)[C@@H]3C[C@H](SCc4ccco4)CN3C(=O)[C@@H]2C1 25416537 YFMQKZRTOSFLCP-JYJNAYRXSA-N 431.539 1.911 0 1 IDAF biogenic Cc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)c2ccccc12 49111191 MKPUOIBQUBZOCW-BDHVOXNPSA-N 430.888 1.697 0 1 IDAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C 82166073 JJNVUXVAAPJVBW-PXNSSMCTSA-N 430.549 1.785 0 1 IDAF COC(=O)Cn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)C[C@@H](C(C)C)N2 82206456 YRHWUYDHELBGDI-HNNXBMFYSA-N 430.461 1.032 0 1 IDAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2 95733009 YMXRISRBAYOBDY-UDBAPERZSA-N 439.516 1.897 0 1 IDAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCOC)O[C@@H]1CO2 95891492 MZWHGDJVVCYRFN-YVWKXTFCSA-N 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CCOc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1 29210880 YBZPDDBNKAIVSE-QGZVFWFLSA-N 433.530 1.364 0 1 IDAF CCC(CC)Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)NCc2ccccc2)[C@@H](O)[C@@H]1O 29409395 BLAIZXRDUIBTST-AYMMHLMVSA-N 440.504 1.362 0 1 IDAF OC[C@H]1O[C@H](n2cnc3c(NCc4cc(Cl)ccc4Cl)ncnc32)[C@H](O)[C@@H]1O 49016910 WFTOPZOVBLXOPJ-GDLHICMESA-N 426.260 1.357 0 1 IDAF CCC(=O)N1CC2(CCN(S(C)(=O)=O)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95795982 KMWJXNUGEKNQPZ-SFHVURJKSA-N 449.573 1.766 0 1 IDAF COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)nn1 95907987 BDZIUCAOVCBDSU-ZWCUEREDSA-N 444.532 1.795 0 1 IDAF Cc1c2c(nc3[nH]c(=S)n(-c4ccc(S(=O)(=O)NC(=N)N)cc4)c(=N)c13)CCCC2 101880454 MZGWFHFIXRMDCR-UHFFFAOYSA-N 443.558 1.922 0 1 IDAF CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1 103279135 CGRFMDGVOXUOPO-UHFFFAOYSA-N 438.491 1.045 0 1 IDAF COCCn1cc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCC2)cnn1C 144084829 BDXJHBLQVRJWEJ-UHFFFAOYSA-N 436.516 1.748 0 1 IDAF C[n+]1ccc(N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)cc1 169372707 PDUYZADPPVNWNK-PFRQMTDMSA-O 441.533 1.296 0 1 IDAF OC[C@H]1O[C@@H](Oc2ccc(CCc3cc4c5c(cccc5n3)CC4)cc2)[C@H](O)[C@@H](O)[C@@H]1O 587217830 ZWNSALOYKCHSHM-PRDVQWLOSA-N 437.492 1.297 0 1 IDAF COc1cc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccc1O[C@@H](C)C(=O)O 963212476 FMLPGQUWEYMCHD-TZMKYKESSA-N 440.456 1.118 0 1 IDAF CC[C@@]12C[C@H]3CN4CC[C@]5(c6ccccc6N(C)[C@@H]5[C@@](C(=O)OC)(O3)[C@@H]1OC(C)=O)[C@H]42 2356601246 PANUOOHRXJWULJ-OAHRBLECSA-N 426.513 1.873 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)C1CCCCC1 61945986 UQDZIKNGRITESQ-OPYAIIAOSA-N 449.596 1.841 0 3 IDAF CCNC(=O)N(CC)C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 61947100 VQUDFPYCBUWFGB-OIMFZILRSA-N 444.532 1.133 0 3 IDAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](C)O 4612071 FTAGNRKFGFLJEF-JRGCBEDISA-N 426.513 1.921 0 1 IDAF 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O=c1cc(-c2cccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)oc2c1ccc1occc12 2356566324 DJCDSGSDGQRCIB-HVJVJISESA-N 440.404 1.385 0 1 IDAF O=C1C=C[C@]23CC[C@@H](O)C[C@@H]2Oc2ccc(cc23)C=CC(=O)NCCCNCCCCN1 2356568950 HAKVMCMKZIHCOX-WPWBMXPQSA-N 439.556 1.806 0 1 IDAF CN(C)CCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(F)cc2)C[C@@H](CO)O1 61927049 SYIGQHOPTXLJAX-ZWKOTPCHSA-N 429.500 1.331 0 3 IDAF CC(C)OC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C 61945764 IKLKAEKDATVYNM-NUJGCVRESA-N 425.530 1.279 0 3 IDAF C[C@]1(NC(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2C2CC2)CCS(=O)(=O)C1 103773724 NMNOKWWUQQLNAM-PUWPPSGDSA-N 445.570 1.836 0 3 IDAF O=C(COc1ccccc1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1cc(COc2ccccc2)nn1 25424730 SPYOWMKOXDSMCD-VAPSRWTKSA-N 436.468 1.760 0 1 IDAF biogenic CCCCCNC(=O)[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)CCC(=O)O 27657736 SIRQOBDEVFOULD-OAHLLOKOSA-N 430.479 1.067 0 1 IDAF O=C(CN1CCOCC1)N1CCc2nc(-c3cc4cc(Cl)ccc4[nH]c3=O)[nH]c2C1 68267325 FEYPDWSWWAVZNZ-UHFFFAOYSA-N 427.892 1.789 0 1 IDAF CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1 95901148 MERMYLQIPPHSCV-DCZASFAJSA-N 432.517 1.962 0 1 IDAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)c3cccnc3)[C@H](CO)O2)cc1 95905304 MMLQXIDLCPRRRW-RLLQIKCJSA-N 433.530 1.397 0 1 IDAF CS(=O)(=O)N1CC[C@H](CNC(=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166215044 OUDRYLCSGHFIRG-OAHLLOKOSA-N 443.529 1.641 0 1 IDAF CC(C)[C@@H]1NC(=O)[C@](C)(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)OC1=O 238778696 SJBHTLCEMGAZPJ-DUXMTJQVSA-N 436.512 1.568 0 1 IDAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1C(F)(F)F 961954620 UGUNGWFNUVRRGJ-GBESFXJTSA-N 449.429 1.982 0 1 IDAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(F)cc3)[C@@H]12 2356318659 JPOZKITVJABEAT-PPLKHSGQSA-N 445.516 1.324 0 1 IDAF CC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356400868 MEEFNALTIANJSU-ZADIZFFCSA-N 444.436 1.038 0 1 IDAF CC(C)=CCCC(C)=CCO[C@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](C)[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1O 2356410010 ZBANEZUKJSONQR-FKPUKPQGSA-N 444.565 1.509 0 1 IDAF CCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](C)[C@H](OC(C)=O)[C@](C)(O)[C@@H](O)[C@H]1C 2356451426 GCTUDEYVOWVAEW-OQJCSWGRSA-N 444.521 1.267 0 1 IDAF C[C@@H]1[C@H]2C[C@@]3([C@H](C)C(=O)C[C@]3(O)[C@@]13COC3=O)[C@H](OC(=O)C=Cc1ccccc1)C(=O)O2 2356499707 IYGUFLRPYSIVFK-FFAWKUSRSA-N 440.448 1.446 0 1 IDAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCOCCO 4041210 VTYBUWWNXOGNOD-RBBKRZOGSA-N 427.501 1.978 0 1 IDAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)[C@@H]3CCCN3)C[C@H]12 25208113 DYJCEFNZENVVTF-RBUKOAKNSA-N 448.479 1.439 0 1 IDAF biogenic C[C@H](N)C(=O)OC[C@H]1CN(c2ccc(-c3ccc(-c4nnn(C)n4)nc3)c(F)c2)C(=O)O1 36411326 GXMODHPXNUFTMJ-SMDDNHRTSA-N 441.423 1.294 0 1 IDAF CNCc1ccc([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)s1 40505434 JAWFDJISKQAKMD-NDKQOTDYSA-N 437.587 1.757 0 1 IDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)OCc2cnnn2CCCC1=O 95855175 AYVSZOBZIZEFEA-XQBPLPMBSA-N 429.565 1.935 0 1 IDAF CC(=O)N1[C@H](C(=O)NCC2CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]21 95880908 WTUSEWKZYORKMZ-HXHBTQRASA-N 439.487 1.691 0 1 IDAF COc1ccc(CNC(=O)C[C@H]2C=C[C@@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)cc1 95907003 MGVQPCDUKFLMMS-NJDAHSKKSA-N 428.460 1.955 0 1 IDAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CC(=O)OCCCO)CN1C 98084022 CLTKHVJTIQPLCJ-UHFFFAOYSA-N 427.889 1.133 0 1 IDAF CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1 100071163 ZPWDKZWKUOYOHA-UKSSEWCLSA-N 430.528 1.605 0 1 IDAF in-vivo CN(C)c1cccc(N/C(=C\[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1 101060752 ADLNKBIZTPFDDH-AZGFIHASSA-N 444.536 1.833 0 1 IDAF CC(=O)O[C@H]1[C@@H]2Oc3nc(=N)ccn3[C@@H]2O[C@@H]1COC(=O)C12CC3CC(CC(C3)C1)C2 169331723 RTZOQJNGVZSHES-VBTSQHRXSA-N 429.473 1.712 0 1 IDAF CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)cc1N 299864705 RXZHGXBRKJGXMY-PXNSSMCTSA-N 442.516 1.945 0 1 IDAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-n3nccn3)c2)n1 1772651368 FUOSTXPWTMZICG-LJQANCHMSA-N 430.472 1.635 0 1 IDAF CO[C@H](C(=O)O[C@H](C)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc2ccccc2c1 1857769157 LHFNYLPYXRHBKV-KUHUBIRLSA-N 436.468 1.906 0 1 IDAF CNCCNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(COC)C(C(=O)O)=C3C1 2356430593 WESSJJLYGLHJPD-SXNKMHHDSA-N 432.565 1.535 0 1 IDAF Cc1cn(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c(=O)[nH]c1=O 13490011 IMRAKTMELIHZOK-UHFFFAOYSA-N 426.439 1.998 0 1 IDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O 36272575 RHRLFFPQYQNNDT-CNVJLJKISA-N 443.529 1.944 0 1 IDAF O=C(NCC[C@H]1CC[C@@H](NC(=O)c2cnccn2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95675964 OWGSILQKVGHWMO-NUJGCVRESA-N 433.896 1.980 0 1 IDAF Cn1nnc(-c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)n1 96907365 IIMWCWMCEYZMTM-WMZOPIPTSA-N 431.416 1.317 0 1 IDAF CC(C)(C(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)c1ccc(N2CCOCC2)nc1 100075741 UBUBJGOGXPNWEC-NPNNWGSRSA-N 426.561 1.992 0 1 IDAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc4c(cc3[nH]2)NC(=O)CC4)[C@H](C)O)cc1 586934592 HNHXBXSEHDHFHG-WLRWDXFRSA-N 430.486 1.857 0 1 IDAF O=C1Cc2cc(C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4S(=O)(=O)CC3CCNCC3)ccc2N1 653851624 GDJSWNQZBLUXAE-REPLKXPHSA-N 446.573 1.236 0 1 IDAF CN(C)C(=O)Oc1ccc2c(=O)n(Cc3cccc(NS(C)(=O)=O)c3)c(=O)oc2c1 653890231 DECLKRAUWLZAGT-UHFFFAOYSA-N 433.442 1.435 0 1 IDAF CNc1cc(F)cc2c3c(N4CC[C@@H](CN)C4)[nH]c(CNC(=O)c4cnco4)nc-3nc12 1857768840 RVCMAKFPKHAARX-NSHDSACASA-N 438.467 1.947 0 1 IDAF CC(C)(C)CC(=O)N1C[C@H](NC(=O)NC2CCCCC2)C[C@H]1C(=O)N1CCC[C@H]1C(N)=O 2356316741 LXKPMOBJADLZBA-SQNIBIBYSA-N 449.596 1.500 0 1 IDAF O=C1N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2CC[C@@H](NC(=O)[C@H](O)c3ccccc3)C[C@@H]12 2356417444 BDHJZNOFQWYXAI-FUMNGEBKSA-N 441.915 1.590 0 1 IDAF CCOC(=O)N1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1 4034591 WIKIRQABWNZBPH-UHFFFAOYSA-N 437.518 1.276 0 3 IDAF aggregator CC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 95554333 BSNCKZKQRGQZAB-KRWDZBQOSA-N 445.472 1.696 0 1 IDAF O=C(Cc1cccnc1)N[C@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO 95907089 DZKRMZUNSVPHCK-XPWALMASSA-N 435.528 1.921 0 1 IDAF CC(C)N1C(=O)[C@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 104410632 IFAWXFBHEBGLFS-QOAWSLPDSA-N 425.529 1.777 0 1 IDAF COc1ccc(Nc2nc3ccc(N4CCNCC4)cn3c2-c2nc(C)nc(N)n2)cn1 114518087 YBQVCLWCRGNXIX-UHFFFAOYSA-N 432.492 1.634 0 1 IDAF NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(OCc3ccc4ccccc4c3)ncn2)C[C@@H]1O 114584245 HRSCTJKWHYEIEF-OTWHNJEPSA-N 445.497 1.947 0 1 IDAF CNc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCC3)cc1 142235188 MWEJQGIQDMWOIO-IFPLKCGESA-N 433.932 1.976 0 1 IDAF C[C@@H]1CS(=O)(=O)[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1 207400416 GYBUTWSMPPPWKR-GDBMZVCRSA-N 445.476 1.508 0 1 IDAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] 299824614 HXDXYKXTENIAJI-PVAVHDDUSA-N 440.447 1.381 0 1 IDAF CNc1cc(=Nc2cccn(-c3ncccc3F)c2=O)[nH]n2c(C(=O)NC3CC3)cnc12 1857534474 CYCXOMOKBLOQRR-UHFFFAOYSA-N 434.435 1.514 0 1 IDAF CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CC[C@H](O)C3)[C@H](O)CC[C@H]2[C@@]1(C)CO 2356315583 AVMUPBSDCYUUSG-REVDCZTESA-N 440.581 1.659 0 1 IDAF Cc1c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1C 2356330309 IEPVEYMMGKOIOY-YSIRGUKUSA-N 444.436 1.003 0 1 IDAF Cc1c(O)c(C)c2c3c1O[C@H](c1ccc(O)cc1)C[C@@H]3O[C@@H]1[C@H](O2)O[C@H](CO)[C@@H](O)[C@@H]1O 2356521050 IAQOOCVBIITHOV-YEOLAXFPSA-N 446.452 1.496 0 1 IDAF COCCNC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21 2923166 COTGXKJNMROLIG-UHFFFAOYSA-N 441.575 1.453 0 3 IDAF Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4cccs4)C3)ccc21 6578188 AFFBOOQKRVZPRX-ZDUSSCGKSA-N 435.527 1.910 0 3 IDAF COCCNC(=O)[C@H](C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 43746348 BOBSNKWYXIJIFZ-OTPBECDQSA-N 446.507 1.905 0 1 IDAF biogenic CCOC(=O)[C@@H](C(C)C)N1CCCO[P@@]1(=O)COCCn1cnc2c(N)ncnc21 45320029 QFEXRLDXVGLKIV-FOGNVHKLSA-N 440.441 1.886 0 1 IDAF COc1c(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c(=O)c(O)c(-c3ccccc3)oc12 59762547 YCDBRPYDIWNQMF-MOZSWAIPSA-N 430.409 1.381 0 1 IDAF biogenic O=C(OCCOCCN1CCNCC1)[C@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085362 FPLBQEMMTFMMKC-QGZVFWFLSA-N 448.545 1.473 0 1 IDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2 95690044 IPCOCSCQFWJAQB-QEEYODRMSA-N 435.521 1.624 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@@H]1CO 95903842 YOVIKOMHMVLWHE-JFIYKMOQSA-N 426.535 1.188 0 1 IDAF COC(=O)[C@]1(C)N[C@@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 169301082 VFOVZBMOVLHSID-CROMWVBPSA-N 438.436 1.545 0 1 IDAF COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@H]([C@@H]21)N3S(=O)(=O)N1C[C@H](C)O[C@H](C)C1 169356612 JRKSDFQYSURCEW-ZVYMVYBNSA-N 449.573 1.712 0 1 IDAF COc1cccc(CN2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@H]2C[C@H](O)CN23)c1 2356289898 DBGWFTWHHHWNBQ-GHTZIAJQSA-N 439.487 1.393 0 1 IDAF COCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1 2356342229 MRVGDKWBPBIUCR-XWSJACJDSA-N 431.533 1.243 0 1 IDAF COc1cccc(C(=O)NCC2(COc3ccc(S(C)(=O)=O)cc3)C[C@H](O)[C@@H](O)C2)c1 2356415006 XCNLFSHLSAENOC-PMACEKPBSA-N 449.525 1.410 0 1 IDAF CO[C@@H]1C=C(CO)[C@@H]2C1=C(COC(=O)CC(C)C)[C@](O)(OC)O[C@@H]2OC(=O)CC(C)C 2356634612 IMRTUFADCJFUJY-MWRLGJARSA-N 442.505 1.674 0 1 IDAF CC(=O)O[C@@H](C[C@@]12COC(=O)[C@@]13CC[C@]14C(=O)O[C@H](C[C@H]12)C[C@H]4C(=O)O3)c1ccoc1 2356836796 LDSXIHSMMJSYPX-QDOPOGNRSA-N 430.409 1.845 0 1 IDAF C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C 15937370 LDIQWDNBCCDRQR-ZDUSSCGKSA-N 430.461 1.343 0 3 IDAF Cn1c(N2CCN(S(=O)(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)nc2ccccc21 604414 GMVNSIGUIMBQFX-UHFFFAOYSA-N 449.558 1.456 0 1 IDAF O=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1cccc(Oc2cccc(Cl)c2)c1 841136 MIQRENLFQHXQKA-UHFFFAOYSA-N 432.860 1.900 0 1 IDAF COC(=O)[C@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(=O)c1ccc(N(C)C)cc1 3842169 PJCWDLDDMMBIFZ-OAQYLSRUSA-N 438.528 1.958 0 1 IDAF biogenic Nc1nc2c(cnn2CCc2ccc(N(CCO)CCO)cc2)c2nc(-c3ccco3)nn12 13471734 UBOAZJGOUUQMNL-UHFFFAOYSA-N 448.487 1.350 0 1 IDAF CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1 13526013 ZEDMSBVBKUUZHF-GJZGRUSLSA-N 430.534 1.238 0 1 IDAF CCONC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O 13676889 CNSZOBVTUKMYDU-CNZTYRRKSA-N 427.461 1.217 0 1 IDAF CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnn(C(C)C)c2=O)CC1 26385339 BODXWLXOLVOYFJ-UHFFFAOYSA-N 444.536 1.472 0 1 IDAF Nc1ccc(S(=O)(=O)N2C[C@@H](n3cc(F)c(=O)[nH]c3=O)OCc3ccccc32)cc1 29128612 WSCJYRUDQFIQJB-KRWDZBQOSA-N 432.433 1.182 0 1 IDAF COc1cc2nc(NCCCNC(=O)C(N)=O)nc(NCCCOC(C)C)c2cc1OC 82118830 XSMDTEIJVWYWBE-UHFFFAOYSA-N 448.524 1.278 0 1 IDAF CC(=O)O[C@H]1C(COC(=O)c2ccccc2)=C[C@@H](O)[C@@H](O)[C@H]1OC(=O)c1ccccc1 84714318 HPRWABWDCHFOFX-MXEMCNAFSA-N 426.421 1.663 0 1 IDAF CC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95709490 AVRAEXJKRPVVHI-WHSLLNHNSA-N 447.557 1.996 0 1 IDAF O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(-c3cccnc3)nn2)O[C@H]1CO)c1ccccc1 95904790 MJNRELKOMIWXAQ-CUWPLCDZSA-N 443.529 1.617 0 1 IDAF CCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21 118338147 JDKXGXZZOJRWPO-MOPGFXCFSA-N 441.576 1.991 0 1 IDAF COC/C=C1/CN2[C@@H]3C[C@]4(C(=O)Nc5c(OC)cc(OC)c(OC)c54)[C@H]2C[C@H]1[C@@H]3OC 238765398 QDLNTICPIPZCPH-YCSYXOJVSA-N 430.501 1.967 0 1 IDAF CC(C)N1C(=O)[C@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC(C)(C)C 1380890 IFAWXFBHEBGLFS-MKBGVSNBSA-N 425.529 1.777 0 1 IDAF COc1cc([C@@H]2[C@@H](O)N(C)C(=O)[C@@]23CCC(=O)N3)c(Br)cc1Br 13312505 MSSHNEUEONPAKC-UMVBOHGHSA-N 448.111 1.743 0 1 IDAF biogenic Cc1ccc(=O)[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccn1 40421397 LRNCCJLOMNYMHL-IBGZPJMESA-N 432.480 1.347 0 1 IDAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O 82166289 XQULVSWHXSBLSF-APWZRJJASA-N 448.589 1.348 0 1 IDAF CCOCCOc1ccc(OC[C@@H](O)CNCCNC(=O)Nc2ccc(O)cc2)cc1 95602158 LZAHCRHPGUIOBW-IBGZPJMESA-N 433.505 1.959 0 1 IDAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O2 95663047 SENBFEDGILYSGR-KSSFIOAISA-N 440.566 1.506 0 1 IDAF COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCC4)C(N)=N3)c2)cn1 207719358 SUQOBLVVRQPVTI-IBGZPJMESA-N 447.492 1.800 0 1 IDAF Nc1ncnc2c1cnn2[C@H](NC(=O)OCCN1CCOCC1)C(Cl)(Cl)Cl 1857597105 WLGVSTHXPDDJQK-LBPRGKRZSA-N 438.703 1.336 0 1 IDAF O=C([C@@H]1O[C@H](CCN2CCC(CO)CC2)CC[C@@H]1O)N1CCN(c2ccccc2)CC1 2356738194 COCVMASYTQKXMC-RJGXRXQPSA-N 431.577 1.338 0 1 IDAF O=C(Nc1cccc(Cl)c1)N[C@@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)N2C1 2356831049 JLTJXDBYLPCYEZ-KURKYZTESA-N 449.939 1.042 0 1 IDAF CN(C)CCN(C)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1O 2356840322 MPVIRYGBHATCNN-UUAJXVIYSA-N 432.443 1.174 0 1 IDAF CCCNC(=O)Cn1cnc2sc(C(=O)N3CCC4(CC3)OCCO4)c(C)c2c1=O 2937468 ZBIWCMPAUYKPSY-UHFFFAOYSA-N 434.518 1.272 0 3 IDAF CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(C)cc2)cc1 9539787 ASMGZJLQDDGPQC-PKOBYXMFSA-N 432.498 1.934 0 3 IDAF COc1cc(C(=O)N2CCN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@H]2C)cc(OC)c1OC 13804087 UGXPDIGRDIXCGO-ADLMAVQZSA-N 434.411 1.699 0 1 IDAF COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1C(=O)CSCC(=O)O 15676432 MYTPVBIOHOTPRT-INIZCTEOSA-N 433.486 1.184 0 1 IDAF biogenic O=C(NCCN1CCCCC1)[C@H]1N[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]2[C@@H]1CO 95869313 CKBCDLVIBIYXSQ-RLBLXZPPSA-N 436.556 1.369 0 1 IDAF CCCCCc1cc(-c2cn([C@H]3C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c(=O)[nH]c2=O)on1 96903608 VOHZCGGSTKQULI-IPMKNSEASA-N 449.460 1.707 0 1 IDAF CCOC(=O)[C@@H]1[C@H](c2ccccn2)N[C@@H](c2ccccn2)[C@@H](C(=O)OCC)S1(=O)=O 169602465 NKMZXTSUVXAHJP-XSLAGTTESA-N 433.486 1.140 0 1 IDAF C/C=C(/CO)C(=O)O[C@@H]1C2=C(C)[C@H]3C[C@@]4(CO)C(=O)O[C@H]5CC[C@H](C)[C@]1(C)[C@@]5(O)C[C@@]24O3 238748574 GPMKXRLTJLVUTR-FCPCVAMESA-N 448.512 1.170 0 1 IDAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](O)C(C)(C)C[C@@]3(O)C=C(CO)[C@@]12O 257578817 VWIPRLLXWTUBOM-SRQQTXLJSA-N 434.485 1.143 0 1 IDAF endogenous,in-man NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc(Br)c(F)c3[nH]2)c1 586935518 ICZHWTAWXMVJKD-UHFFFAOYSA-N 427.255 1.895 0 1 IDAF O=C(O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587563576 UDHXIKCODBOQEA-HNNXBMFYSA-N 430.442 1.731 0 1 IDAF c1cc(Oc2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NCC2CC2)cc(N2CCOCC2)c1 2356844564 NWNWBNSCHVZXJJ-WTGUMLROSA-N 428.493 1.009 0 1 IDAF CCc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1 6577910 LIFDRSXVCXHENI-UHFFFAOYSA-N 445.497 1.817 0 3 IDAF O=C(Nc1ccc(C(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1)[C@@H]1CCCO1 20116761 BBHZABNYIOHMGI-FQEVSTJZSA-N 435.480 1.858 0 1 IDAF O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 25978476 YERKNPZBJMOTAW-UHFFFAOYSA-N 435.937 1.877 0 1 IDAF C[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O 26249623 FIZVUZGXYVCAPI-GWCFXTLKSA-N 432.882 1.699 0 1 IDAF CC(C)N1C(=O)c2ccccc2[C@H](NC(=O)[C@H](C)NC(=O)Cc2cccnc2)C(=O)N1C 27105675 RNXGWGGLGUFLER-YWZLYKJASA-N 437.500 1.224 0 1 IDAF CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCSc2nnnn2C)CC1 27981275 WDPHEUSOYXIZCZ-UHFFFAOYSA-N 432.550 1.753 0 1 IDAF COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CC[C@H](O)C2)C1 36221132 LHUIHXOQXLITOP-CABCVRRESA-N 430.332 1.882 0 1 IDAF CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc2ccccc2N)cs1 82071024 PHFDTLQVTHOLCK-OAHLLOKOSA-N 435.575 1.529 0 1 IDAF O=C(NCc1ccccn1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CCc1ccccc1 95881267 NCMMCKNNWREUST-MHOPESGUSA-N 444.535 1.766 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCCc3ccncc3)O[C@@H]2CO)cc1 95906247 HUPWIOGUXUSQPR-HLAWJBBLSA-N 445.541 1.102 0 1 IDAF COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 257494860 NNXFUYOQDUBSHH-SPGNWTGOSA-N 430.409 1.381 0 1 IDAF endogenous,in-man O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586888907 KPFJOUOOHWPNJI-KGLIPLIRSA-N 445.375 1.861 0 1 IDAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)[nH]c3c2)cc1 587971166 VHZNKGDLNKXUAA-PHZGNYQRSA-N 431.426 1.871 0 1 IDAF Cc1c(C(=O)N2CCC[C@@H](c3n[nH]c(C4CC4)n3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857533644 XIMWCWRSJCYOOE-CQSZACIVSA-N 433.476 1.532 0 1 IDAF O=C1[C@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3F)C2)C(=O)N1Cc1ccccc1F 2356291518 WYZGIZDMVLJYCU-FXAWDEMLSA-N 427.451 1.523 0 1 IDAF NC(=O)C1CCN([C]2C=C(c3noc([C@@H]4CCCN4C4CCOCC4)n3)C=CN2)CC1 2356823473 JJJZXMAKMIRONM-SFHVURJKSA-N 427.529 1.573 0 1 IDAF COCCNC(=O)[C@@H](c1ccccc1C)N(CCOC)C(=O)Cn1nnc2ccccc21 4399721 FNLSAMQWKBHYKH-JOCHJYFZSA-N 439.516 1.719 0 3 IDAF CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCNCC1)C(=O)OCc1ccccc1 36378343 YKLRFTGNGAWVSH-SFHVURJKSA-N 441.532 1.779 0 3 IDAF COC(=O)CN(C[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1NC(C)=O)C(=O)OCc1ccccc1 1653604 ITFALOWSTZXWBE-JCHJZTRSSA-N 436.461 1.179 0 1 IDAF O=C(O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC/C=C/c1c[nH]cn1 4827691 PKHVIOWDYNOUOF-PWEOZXLSSA-N 431.537 1.543 0 1 IDAF NC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1 12503854 OWWCIKSGGKYNHT-CYBMUJFWSA-N 430.300 1.515 0 1 IDAF N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(N)nc4c3)C2=O)c1 26660057 CZZBZHWZQVAYPZ-KRWDZBQOSA-N 438.513 1.180 0 1 IDAF CN1CCN(c2ccnc(-n3ccnc3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 28604301 GSOOHDJMKOKFNJ-KRWDZBQOSA-N 435.488 1.218 0 1 IDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CCN)cc4)C3)[C@H](C)[C@H]12 40639849 FMWVTBDMPSAOBQ-ZOQTURJOSA-N 431.558 1.478 0 1 IDAF COC(=O)[C@@H]1C[C@H](NC(=O)c2cccnc2)CN1C(=O)CCc1ccc(OC)c(OC)c1 40898368 PJARMVPVJAFMPZ-ROUUACIJSA-N 441.484 1.604 0 1 IDAF Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NCCO)c4)[C@@H](C)C3)c12 45259332 GSNIGRNYQGRXBW-HNNXBMFYSA-N 437.504 1.731 0 1 IDAF Cc1ccccc1OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 49020922 IUTJXZOXHFVWDR-VIEUHXQJSA-N 427.461 1.034 0 1 IDAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1 59764213 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PCIBFBDEVBBIFN-UHFFFAOYSA-N 432.907 1.196 0 1 IDAF COC(=O)c1cccc(C(=O)N2CCN3C(=O)[C@@H](CC4CCCCC4)NC(=O)[C@H]3C2)c1 25221795 XETGUUOIIIYWMX-RTBURBONSA-N 427.501 1.595 0 1 IDAF biogenic C[n+]1ccccc1N[C@H](C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 27523635 FOWPRDSUIBHXGU-BOSXTWCSSA-O 441.533 1.296 0 1 IDAF OC[C@@H]1O[C@H](n2cnc3c(NCc4cccc5ccccc45)nc(F)nc32)[C@@H](O)[C@@H]1O 29394583 GGRTVQQANDNMAO-FORWCCJISA-N 425.420 1.342 0 1 IDAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cnc2ccccc2n1 40395545 XRFKHTCILVHJLX-UHFFFAOYSA-N 430.512 1.788 0 1 IDAF CC(=O)N1CCN(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2ccccc2)CC1 82133276 DLBGPDGLCYPSIY-UHFFFAOYSA-N 436.516 1.116 0 1 IDAF O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1 95677116 ZCGNSQNJACZJHF-HBMCJLEFSA-N 432.565 1.031 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1cccc(O)c1 95810239 HYDPWGICXZADLJ-HMFYCAOWSA-N 445.564 1.640 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3ccccc3)N(C(C)=O)[C@@H]21 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CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CC2)C(=O)N1Cc1ccc(F)cc1 95600496 GWXDDADWJHWCBT-QGZVFWFLSA-N 429.492 1.976 0 3 IDAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)[C@@H](O)[C@H](O)C(C)(C)O4 13436897 XMGJLGOKKNELQY-ANNUPHGVSA-N 444.436 1.493 0 1 IDAF biogenic CN(C)CCCn1cnc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)c1 28863570 XHEKSNIEVQVLLL-UHFFFAOYSA-N 440.508 1.585 0 1 IDAF COC[C@H](C)NC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29471411 RLNKOWRXHAHAHX-RBUKOAKNSA-N 432.517 1.625 0 1 IDAF CC[C@H](C)[C@@H](C(=O)OC)N1CCCO[P@@]1(=O)COCCn1cnc2c(N)ncnc21 45246017 NWKSTXQENRKDTP-IYHDKUBDSA-N 440.441 1.886 0 1 IDAF NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1 73162474 XYIIXAYNGQSWLK-GXTWGEPZSA-N 444.859 1.943 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1 95901038 IZHKYGZZVSGRFT-ZMUPPCTCSA-N 441.484 1.481 0 1 IDAF O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(F)cc1 95905985 OJKPHETYUXGHNN-WAOWUJCRSA-N 444.459 1.899 0 1 IDAF NS(=O)(=O)OC[C@H]1C[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O 117142931 MSDKSBRSQGXZPI-JHNDHUHGSA-N 444.517 1.458 0 1 IDAF COC(=O)c1cc2[nH]c(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)nc2cc1OC 586954868 IDNIHEHHEHKSNY-UHFFFAOYSA-N 430.486 1.925 0 1 IDAF C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82235342 SVIUSFRPISISJG-BBTUJRGHSA-N 440.544 1.643 0 1 IDAF Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1ccccc1)COC/C=C/CCNC2=O 84757840 PEFONUZATYCZEN-WFKPWQGXSA-N 437.540 1.950 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CCCC2)O1)NCc1ccncc1 95885130 OWOIZYIVTNHBFT-MXEMCNAFSA-N 431.533 1.414 0 1 IDAF CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21 95888561 WKEVYQHNGJGARI-SZVBFZGTSA-N 432.473 1.907 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCOC)[C@H]2N1Cc1nccs1 100142875 YAZSZKUPWYSKIW-LDWQNMMSSA-N 444.557 1.264 0 1 IDAF Nc1ncnc(N2CC[C@](N)(CNC(=O)c3ccc(F)cc3F)C2)c1-c1ccncc1 219045409 RGDXECUPMQSXBS-NRFANRHFSA-N 425.443 1.737 0 1 IDAF CC(C)(C)OC(=O)N1CC2(CC[C@@]23c2[nH]cnc2C[C@H]2C(=O)N4CCC[C@H]4C(=O)N23)C1 963226999 ZUWHQRXLTWZGDZ-AYSMAOOMSA-N 427.505 1.394 0 1 IDAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@H](CO)C4)cc3)sc2n1 1857610121 VYSSWPBTCCCHHZ-INIZCTEOSA-N 425.558 1.930 0 1 IDAF C[C@@H]1N=C2N[C@@H](CCCCCCCO)C[C@@H]3CCC(=C1C(=O)OCCCCNC(=N)N)N23 2356794882 IDZQIPKXZXFJKL-BZSNNMDCSA-N 448.612 1.964 0 1 IDAF Cc1cccc(CN2CCN([C@H]3CS(=O)(=O)N[C@@H]3COCc3ccccc3)CC2)c1 72135767 OXVHVWFIFDXSCU-PKTZIBPZSA-N 429.586 2.000 0 3 IDAF CC[C@H](C)CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)Nc1ccc2c(c1)OCCO2 169304922 MKMKBUWUYUMQAU-XOBRGWDASA-N 439.534 1.305 0 3 IDAF CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)C(F)(F)F 3933030 UHSWPGILSIWNHC-NUEKZKHPSA-N 443.422 1.209 0 1 IDAF Cc1ccc2cc(S(=O)(=O)N[C@H]3CCN([C@@H](C)C(=O)N4CCOCC4)C3=O)ccc2c1 14965161 DENIYDALOCHOMF-JXFKEZNVSA-N 445.541 1.275 0 1 IDAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)[C@@H]3CCCN3)C[C@@H]12 25208124 DYJCEFNZENVVTF-OALUTQOASA-N 448.479 1.439 0 1 IDAF biogenic COC(=O)c1ccccc1OC[C@@H](O)CNC(C)(C)CNS(=O)(=O)c1ccccc1 34139518 UVHFNHDRKVVDPE-INIZCTEOSA-N 436.530 1.560 0 1 IDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O 36273017 CCBDZINEVBVRPC-FDSZKQNJSA-N 431.452 1.620 0 1 IDAF CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OC[C@H]2CCCN2C)cs1 82071275 IMCLWPHFMMSZED-UKRRQHHQSA-N 428.580 1.268 0 1 IDAF O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085363 FPLBQEMMTFMMKC-KRWDZBQOSA-N 448.545 1.473 0 1 IDAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82198476 JOVUXKSVIYSFOY-SXLOBPIMSA-N 449.548 1.586 0 1 IDAF O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C(=O)C1CC1 95880266 CYJQNECOZUVADE-MPJJRAAHSA-N 437.540 1.842 0 1 IDAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCOC)O[C@@H]1CO2 95888400 IHRBIJYXVKLGBU-VDZJLULYSA-N 433.505 1.568 0 1 IDAF C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N(CCCO)CCC(=O)O 144312004 YTUXLZZWBQVBTG-BUHFOSPRSA-N 443.456 1.872 0 1 IDAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@H]1SCCN1S(=O)(=O)c1ccccc1)[C@H](C3)C2 169306366 AIHUEZKHRMINIK-LBMJTIPQSA-N 449.598 1.547 0 1 IDAF COc1ncccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2[C@H]1O 2356288381 CFKOFVAPPFYODO-PIBZIWMISA-N 445.491 1.311 0 1 IDAF CN(Cc1ccccc1)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(F)cc3)[C@H]12 2356308817 AUQSDBHPJXAUSM-IVDHNXQLSA-N 429.517 1.658 0 1 IDAF COc1ccc(-c2coc3cc(O[C@@H]4C[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1 2356594454 AHVGRDMMMLZUJT-XQYFBLDUSA-N 444.436 1.017 0 1 IDAF O=C(NC[C@H]1CN(c2cc(F)c(N3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(F)F 40565644 NSGNFHGFOXSCEQ-JTQLQIEISA-N 437.371 1.377 0 1 IDAF OC[C@H]1O[C@@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)[C@H](O)[C@@H](O)[C@@H]1O 40881288 UTRHHGVQLUCOIT-NZXWXYQFSA-N 440.448 1.611 0 1 IDAF CN1CCN(C(=O)N2CCCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)CC1 40935837 OOEOYGMQPMLDKV-MRXNPFEDSA-N 441.498 1.266 0 1 IDAF CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)CCN1CCOCC1 73223615 CLGCYNQGBOFRIU-UHFFFAOYSA-N 438.868 1.817 0 1 IDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO2 95690050 IPCOCSCQFWJAQB-BXTJHSDWSA-N 435.521 1.624 0 1 IDAF O=C(N[C@H]1CCCNC1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 143145646 JBKWVTYUPZQIMM-YJBOKZPZSA-N 435.536 1.910 0 1 IDAF N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12)c1cccs1 145803289 SKBRQOMHGPOTLR-HBUWYVDXSA-N 430.511 1.124 0 1 IDAF Cc1c(CCN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3=O)ccc2c1COC2=O 1772598441 HNPLPVLVYXNSCE-UHFFFAOYSA-N 436.512 1.821 0 1 IDAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncccn2)C[C@@H]1c1ccc(F)c(F)c1 1772657018 SGEQEQDBVWLBEO-GOSISDBHSA-N 436.484 1.970 0 1 IDAF COc1ccccc1Cn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 1857774539 KJRUGVSZXDBACD-UHFFFAOYSA-N 429.498 1.588 0 1 IDAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(OC)cc1 2356286463 XEFIALHHTASECL-MUGJNUQGSA-N 437.606 1.795 0 1 IDAF O=C(O)C(=O)CC(=O)c1nc2c(ncn2Cc2ccccc2)c(=O)n1Cc1ccccc1 28572217 SWKJBRBEVYYQQZ-UHFFFAOYSA-N 430.420 1.916 0 1 IDAF O=C(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 36383334 QVQQYVHBVKGSMN-ZXJWOFRXSA-N 438.480 1.224 0 1 IDAF COCCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82210377 WFFAOILASFIIKN-SFHVURJKSA-N 435.484 1.638 0 1 IDAF CCCSc1nc(NCCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 84690906 XKEAHEYHOXFWPC-WVSUBDOOSA-N 445.545 1.595 0 1 IDAF O=C(Cc1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)c1cccnc1 95794168 WYNVVLFFXKOHGG-JTHBVZDNSA-N 428.492 1.901 0 1 IDAF CN1[C@H](C(=O)NCCc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21 95879414 FURWOYIGHOHJCS-ZQRMPTRQSA-N 444.535 1.863 0 1 IDAF O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCc2ccccc2C1 95904781 UUCVYODLOURTDX-FCEUIQTBSA-N 442.537 1.624 0 1 IDAF COc1ccccc1OC[C@@H]1SCCN1C(=O)CSC(=O)CN1CCN(C)CC1 96902349 OIRMEQUQNXLUTJ-IBGZPJMESA-N 439.603 1.483 0 1 IDAF COC(=O)[C@@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1cccnc1)N(C)[C@@H]2c1cccnc1 169360425 UVQUONDMOVVIJI-DPZOUVDISA-N 438.484 1.038 0 1 IDAF Nc1ncnc(N2CC[C@@](N)(CNC(=O)c3ccc(F)cc3F)C2)c1-c1ccncc1 219045333 RGDXECUPMQSXBS-OAQYLSRUSA-N 425.443 1.737 0 1 IDAF COC(=O)c1cc2[nH]c(CNC(=O)CNC(=O)OCc3ccccc3)nc2cc1OC 587227785 XHDBWLOHRCGGJE-UHFFFAOYSA-N 426.429 1.901 0 1 IDAF C[C@@H](C[C@]1(c2cccc(CO)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C(=O)O 963224398 RZUVQULKEKJUPM-LRHBPRNXSA-N 438.484 1.014 0 1 IDAF CC[C@@]12C[C@H]3CN4CC[C@]5(c6ccccc6N(C)[C@@H]5[C@@](C(=O)OC)(O3)[C@@H]1OC(C)=O)[C@@H]42 2356601245 PANUOOHRXJWULJ-HWYXMDCISA-N 426.513 1.873 0 1 IDAF C[C@@]1(NC(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2C2CC2)CCS(=O)(=O)C1 103773731 NMNOKWWUQQLNAM-XLEPWJDSSA-N 445.570 1.836 0 3 IDAF COc1ccc(S(=O)(=O)Oc2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CCN 1550215 VXACZPMCEIJXIK-UHFFFAOYSA-N 440.474 1.776 0 1 IDAF O=C(N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]2C1)c1cnccn1 25200911 YJWPCZQNNFPUHJ-XHDPSFHLSA-N 430.262 1.594 0 1 IDAF biogenic C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCC(N)=O)cs4)cc3c21 28902364 RSMIXTOJGKJJLP-SECBINFHSA-N 440.485 1.329 0 1 IDAF CS(=O)(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1 36088854 VFMJPRHKXMBENT-IRXDYDNUSA-N 448.526 1.287 0 1 IDAF O=C(Cc1cccnc1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCOCC1 95796605 NBXDACJPDTYBQC-FYYLOGMGSA-N 435.524 1.619 0 1 IDAF CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1 95901150 MERMYLQIPPHSCV-JXYHXMIBSA-N 432.517 1.962 0 1 IDAF CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@H]6[C@H](OC(C)=O)[C@H]5[C@@](O)(C[C@H]6OC)[C@H](C[C@@H]32)[C@@H]14 103109962 ZEBMMHUDQRRILP-CAGFFBQESA-N 449.588 1.448 0 1 IDAF CO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@H]1[C@@H](CC(N)=O)NC(=O)Nc1ccc(C)c(Cl)c1 103286021 PUOPVUNAOOSCGV-SOKJMZBUSA-N 427.885 1.905 0 1 IDAF Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NC1COC1 169701760 NIWGRIGEAMSRTQ-UHFFFAOYSA-N 435.448 1.002 0 1 IDAF CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OC)C1 299877100 GSWIIWSWCFZTLQ-NJYVYQBISA-N 445.560 1.761 0 1 IDAF O=S(=O)(NCc1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccc(Br)s1 586941589 CDLJQJASKBWVSH-UHFFFAOYSA-N 440.308 1.841 0 1 IDAF C[C@@H]1CN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C[C@H]1C 1857563775 QKIHHGPTFWWAHI-GHMZBOCLSA-N 428.898 1.107 0 1 IDAF CCN1C[C@@]2(C)CC[C@H](O)[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 2356528826 JWYGKHOGGNGGGY-GRMYBBTHSA-N 435.561 1.010 0 1 IDAF CC=C1CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@@H](O)C[C@H]1[C@@]4(COC(C)=O)C(=O)OC 2356687913 FLOXHRXMMGCMQB-PQSFEVJCSA-N 426.513 1.839 0 1 IDAF COCCCN(C(=S)NC(=O)C(C)(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3306812 DPZCEGRTNNPTCW-UHFFFAOYSA-N 447.561 1.457 0 3 IDAF O=C(O[C@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1C2=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 263590929 HCXLSKUQCPTISZ-MDNKFWRPSA-N 447.557 1.919 0 3 IDAF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@H](CC(=O)O)C(=O)O)n1 28457610 FRWZKRLEMTXUMX-MRXNPFEDSA-N 430.413 1.789 0 1 IDAF N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NS(=O)(=O)c2ccccc2)c1F 28956084 XEUDJVXTZVCPSK-UHFFFAOYSA-N 443.888 1.353 0 1 IDAF C[C@H](NC(=O)C1=C[C@H](Oc2ccc3ccccc3c2Br)[C@H](O)[C@H](O)C1)C(N)=O 36367961 KKOKLXZEJKHJLI-QBBOEVCXSA-N 449.301 1.392 0 1 IDAF biogenic CCOCCn1nc(C(=O)NC)c2nc(N3CCNCC3)nc(Nc3cc(C)ccn3)c21 36426085 HRCIYAUETQRQSF-UHFFFAOYSA-N 439.524 1.079 0 1 IDAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cn[nH]n3)C[C@]21C 40917626 WEHYIFKRVMCWNG-SYWBPTBASA-N 433.461 1.525 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CN(Cc2ccncc2)C1 95793812 ULZLJPLLZBXDRZ-NRFANRHFSA-N 449.555 1.762 0 1 IDAF CCN1[C@@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)OC 95879773 XXWVQNNOAYAPDK-MJUUVYJYSA-N 439.512 1.374 0 1 IDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccncn1 95887121 NYVFUIYOPYIRRS-CLAROIROSA-N 444.507 1.432 0 1 IDAF O=C(c1nn([C@H]2CN3CCC2CC3)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 205779633 UNAIQOJJSROOEC-SFHVURJKSA-N 442.541 1.577 0 1 IDAF Cc1c(C(=O)N2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857587907 SSPTXLBVVNUJHQ-AWEZNQCLSA-N 441.492 1.598 0 1 IDAF CS(=O)(=O)C1(c2cc(-c3c[nH]c(=N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1 1857761229 QOFAEMKKSYNAQU-UHFFFAOYSA-N 443.451 1.840 0 1 IDAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NCC2CCOCC2)C[C@H]1O 2356287044 CAKIDGVOKWZRLC-CWBXHPNXSA-N 427.545 1.972 0 1 IDAF C[C@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@H](C)CC(=O)O 2356562249 REGBMADJTTZONK-VYDRJRHOSA-N 448.465 1.129 0 1 IDAF CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC(C)=C1CC(C)(C)C[C@H]2[C@@H]1CC[C@H]2C 2356627194 ZTCHPQNUISFMBP-PJSDHQIXSA-N 425.566 1.746 0 1 IDAF O=c1cc[nH]c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1 13489997 UZNAGRGAFAEPBA-UHFFFAOYSA-N 430.402 1.829 0 1 IDAF in-vitro O=C(OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1cccc(Br)c1 40540346 RDTQNPFZSHBWHD-YDZRNGNQSA-N 435.318 1.630 0 1 IDAF O=C(NCc1nc(Cc2ccccc2)co1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1ccccc1 45339030 QKTRJHWCZYNJRL-MDNUFGMLSA-N 449.507 1.967 0 1 IDAF CCNS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F 72182206 RTDVZLFSPUOPPQ-UHFFFAOYSA-N 426.405 1.763 0 1 IDAF CC(C)(CNC[C@H](O)c1ccc(O)c(CO)c1)CNC[C@H](O)c1ccc(O)c(CO)c1 73222657 PGXQJCULSTWLHE-VXKWHMMOSA-N 434.533 1.055 0 1 IDAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NC[C@H](C)O)c2cc1OC 82128844 DFVGSTSCEFERRC-AWEZNQCLSA-N 425.493 1.556 0 1 IDAF O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@]12CCN(S(=O)(=O)C1CC1)C[C@@H]2O 96167526 WCQFAMNMAUTWCJ-RDJZCZTQSA-N 434.436 1.867 0 1 IDAF COC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](O)c1ccccc1 96914832 JYOPPGRQINPABC-BURNTYAHSA-N 449.592 1.885 0 1 IDAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(=O)O)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101034981 AHZYHNGWSULLBY-VGSWGCGISA-N 442.424 1.274 0 1 IDAF COCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 105236933 GTFRGFQCAGESSS-IAGOWNOFSA-N 428.489 1.964 0 1 IDAF O=C(NC(CO)CO)c1ccc2c(c1)-c1cc(Cl)c3cccnc3c1NS2(=O)=O 141823544 ARFMITXVXDXRQJ-UHFFFAOYSA-N 433.873 1.752 0 1 IDAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCO3)cc1 206068928 OOHAEYFHYHSPSC-SQKWCZRTSA-N 434.916 1.943 0 1 IDAF Nc1ncc(-c2cccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2)cn1 587255051 WTTSIBYGTGTEOP-UHFFFAOYSA-N 443.511 2.019 0 1 IDAF CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587354284 APAIPKXHAIDQCY-KPVFINMKSA-N 432.400 1.313 0 1 IDAF CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)[C@@H]1CC[C@H]3C(=O)N(CC)C(=O)N[C@H]3C1)CC2 618014709 YQSUUWMQIGXFQA-OIISXLGYSA-N 448.545 1.231 0 1 IDAF CCN1C[C@@]2(C)CC[C@H](O)[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 2356528827 JWYGKHOGGNGGGY-TYFPRWJASA-N 435.561 1.010 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](N)C(C)C)Oc2ccc(cc2)C=CNC1=O 2356638622 LLUJGQGIRLFBAZ-JMMIECQRSA-N 442.560 1.650 0 1 IDAF CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)O 2356746813 RRVUOLRWIZXBRQ-SXLOBPIMSA-N 445.564 1.267 0 1 IDAF O=C(Nc1ccccc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@@H]12 2356851090 QEBYBNJXCHEQST-AJVNXVRISA-N 427.482 1.227 0 1 IDAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOCCO)c(OC)c1OC 4049165 HWJVGEAZOGRNDO-ICSRJNTNSA-N 444.484 1.929 0 1 IDAF C[C@]12CC[C@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 13515302 MUOHJTRCBBDUOW-PNQWEGGDSA-N 448.512 1.175 0 1 IDAF endogenous,world C/C(=C\c1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13809640 RDIKKVMTSXCIPF-PLWJUESGSA-N 439.428 1.996 0 1 IDAF COC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)[C@H](C)O 40918322 CCSZHXFXWNBVLF-IGNZVWTISA-N 431.489 1.868 0 1 IDAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C 82235204 DZBZLKKVNJZNKY-XLIONFOSSA-N 430.549 1.867 0 1 IDAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C 82235347 MWRWQQUTCVOEHD-UZLBHIALSA-N 430.549 1.723 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(O)cc1 95818520 YNSZNIPNNMZZOV-HMFYCAOWSA-N 445.564 1.640 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccccc1 95884899 VMWRAPYRMBAHKO-ZGXWSNOMSA-N 431.558 1.959 0 1 IDAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCO[C@@H](CO)C3)cc2F)cn1 224739310 WIAVZKNYRIVBJB-OAHLLOKOSA-N 444.488 1.914 0 1 IDAF C[C@@H](C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1)N(C)C 28087024 QTZGKGSWZFDSDM-KRWDZBQOSA-N 449.621 1.869 0 1 IDAF COc1ccc2nccc(N3CC[C@H](NCCNCc4cc5c(cn4)OCCO5)C3)c2n1 45302740 RNYXCUVREHDUPX-INIZCTEOSA-N 436.516 1.763 0 1 IDAF O=C1CCCN1CCn1c(=O)c(NCc2ccoc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82208546 POTFRBGDWRZSJP-GOSISDBHSA-N 435.484 1.852 0 1 IDAF O=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc(F)ccc43)nn2)c2ccc(F)cc21 84739108 RJCUNBCVAQVJAH-UHFFFAOYSA-N 437.362 1.515 0 1 IDAF CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)C=C[C@@]1(O)COC(=O)c1ccccc1 95553111 JPSTUZNQEBWXBU-VLVHOKLOSA-N 426.421 1.663 0 1 IDAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2S(=O)(=O)c1ccccc1C 95755232 BZLQXHYFQNZSHZ-SLWXAUBPSA-N 445.541 1.035 0 1 IDAF CCC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@@H]21 95887655 LJZGTTWSAOWWCB-CADBVGFASA-N 426.460 1.517 0 1 IDAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(-n5nccn5)ccc5c4OCO5)C[C@H]3C2)n1 116824573 HWRPYXCBWKYHSC-IYBDPMFKSA-N 433.472 1.611 0 1 IDAF COC(=O)[C@@]1(C)[C@H]2CC(=O)[C@H]3[C@@H](C)/C(=C\C(=O)N(C)CCO)CC[C@H]3[C@@]2(C)CC[C@H]1O 257546641 SVMFGPCJDDIVQK-OFWCAYILSA-N 435.561 1.955 0 1 IDAF COc1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cn1 586962328 WKUKUSOZBCXQSR-UHFFFAOYSA-N 441.469 1.908 0 1 IDAF CC(=O)OC[C@]12[C@@H]3C[C@H](C)[C@]4(C[C@H](c5ccoc5)OC4=O)[C@@H]1C[C@@H](O)C[C@@]2(O)C(=O)O3 2356316046 YUTGVKAQQCTKOX-LZXIIZBISA-N 434.441 1.271 0 1 IDAF CCC=CCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2356692905 OUMRXXRKHIERIV-UJMXGEILSA-N 430.450 1.442 0 1 IDAF O=C(NCCc1nnc2ccc(NCCCN3CCOCC3)nn12)c1ccccc1F 15943496 IJHXRINXFYQWAR-UHFFFAOYSA-N 427.484 1.370 0 3 IDAF C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 61948562 KDODNZUZOWRBPF-AXHYIXDRSA-N 434.508 1.887 0 3 IDAF CC[C@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O 14686632 CIXXANXJCSBTFL-VIBFLENHSA-N 444.392 1.119 0 1 IDAF biogenic CC(C)N1C(=O)c2ccccc2[C@H](NC(=O)[C@H](C)NC(=O)Cc2ccsc2)C(=O)N1C 27105021 QMCJONSPJGHRLZ-LIRRHRJNSA-N 442.541 1.890 0 1 IDAF COCCn1c(COc2ccc(F)cc2)c2c(=O)n(CCN3CCOCC3)[nH]c2cc1=O 64447340 BHIJBNMXZGAWNV-UHFFFAOYSA-N 446.479 1.188 0 1 IDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2cnccc12)C(C)C 64638000 AHJPZEIOFFEPPD-YSSFQJQWSA-N 425.533 1.913 0 1 IDAF Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 73139331 WFRUFWRKGZIARP-UHFFFAOYSA-N 433.419 1.527 0 1 IDAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(O)c3)[C@@](C)(CO)C2=O)cn1 115733154 ZSXFQZVWZLKEEP-NRFANRHFSA-N 425.445 1.962 0 1 IDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)Nc1cccc2ncccc12)C(C)C 209732496 PUQVAXDZGUENDK-BEVDRBHNSA-N 425.533 1.913 0 1 IDAF CN(C)Cc1ccc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1 1772647729 JHCOQXPINSAOAO-MFOYZWKCSA-N 447.503 1.553 0 1 IDAF O=C(NCCN1CCOCC1)C1=CNN2C1=N[C@H](c1cccs1)C[C@H]2C(F)(F)F 104032933 QCZZWLNBTPUASB-ZFWWWQNUSA-N 429.468 1.675 0 3 IDAF O=c1ccc2c(CO)nc(CO)nc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13444046 GCRKPEJIEZYAGJ-UHFFFAOYSA-N 441.451 1.672 0 1 IDAF COc1ccccc1N1CCN(C[C@@H]2CN=C3Nc4ccccc4S(=O)(=O)N32)CC1 13780702 TZJPDCMORKSJDF-INIZCTEOSA-N 427.530 1.672 0 1 IDAF CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@@H]7O[C@@]6(OC)C[C@@](O)([C@@H]75)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 70454122 HURGDYWDOUPLCK-VSSUUBIGSA-N 449.588 1.522 0 1 IDAF biogenic,in-vitro COC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)/C=C/S(=O)(=O)c1ccccc1 82061450 SVGAUMIFMHJGJR-NTLDXJMESA-N 436.530 1.669 0 1 IDAF COc1cc2c(cc1OC)[C@@]13CCN(C)CC4=CCO[C@@H]5CC(=O)N2[C@@H]1[C@H]5[C@@]4(O)CC3=O 85917968 XNKNGPNWPWCKCC-HDVNWPJCSA-N 440.496 1.041 0 1 IDAF biogenic C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)C1CC1 95702233 QTIJDOJTNOHQTC-HWWQOWPSSA-N 440.338 1.933 0 1 IDAF CCOC[C@@H]1C(=O)[C@@]23[C@@H](C(=O)C[C@@H]1[C@H]2O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O 103240347 FGAPYAJNPFGUCX-AGPRGIAMSA-N 436.545 1.913 0 1 IDAF O=C1[C@H]2[C@H]([C@@H]3CC[C@@H]2[C@@H]2C[C@H]32)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 169295519 GWEHWQYNZHXNCX-FFDFYAMSSA-N 445.589 1.212 0 1 IDAF O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H]2[C@H](c3ccccc3)c3sc(=O)[nH]c3S[C@@H]21 169690279 GBYMFODZINXBOP-LWQVLYMNSA-N 442.518 1.994 0 1 IDAF COC(=O)[C@@H]1CO[C@@H](C)[C@H]2CN3CC[C@]4(C(=O)Nc5cc(OC)c(OC)cc54)[C@@H]3C[C@H]12 238781083 RZTBBIIHQWIBBU-AYIUMSKOSA-N 430.501 1.812 0 1 IDAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 586945697 KLZLAVGAYFIHSZ-HNNXBMFYSA-N 439.501 1.971 0 1 IDAF CCOC(=O)C[C@@]1(c2cc(F)cc(F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963201040 FRUYNAHMIISKNS-PNLZDCPESA-N 444.438 1.643 0 1 IDAF C[C@H]1C(=O)N2c3ccccc3[C@@]34C[C@H]5C(=O)N(CN1[C@@H]23)[C@@H](O4)c1nc2ccccc2c(=O)n15 2356752458 QWWBXBCMNXTPTL-JBGRHRSXSA-N 441.447 1.442 0 1 IDAF COCCNC(=O)[C@H](c1ccccc1C)N(CCOC)C(=O)Cn1nnc2ccccc21 4399720 FNLSAMQWKBHYKH-QFIPXVFZSA-N 439.516 1.719 0 3 IDAF COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CC[C@H](O)C2)C1 591900 LHUIHXOQXLITOP-GJZGRUSLSA-N 430.332 1.882 0 1 IDAF CCn1cc(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)c(=O)c2ccc(C)nc21 3017572 URZFFETVHWJPMM-UHFFFAOYSA-N 425.533 1.671 0 1 IDAF COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@@]23O)c(O)c1 14680907 XXMVVKDVYBWXPQ-NNAQPUAVSA-N 448.512 1.446 0 1 IDAF endogenous,in-man CSCC[C@@H](NC(=O)C1CCC(CNC(=O)[C@H](N)Cc2ccccc2)CC1)C(=O)O 15970795 DDDLLUYLHYJMDV-CSODTCANSA-N 435.590 1.802 0 1 IDAF biogenic O=C(O)COc1ccc(C(=O)CNC(=O)CCCC2CCNCC2)cc1OCC(=O)O 26576687 GGQTYBWYMJPIKG-UHFFFAOYSA-N 436.461 1.082 0 1 IDAF CC(C)CCNC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](O)[C@H](N)CC(C)C)C(C)C)C(C)C 36332029 YSOFSRKCAJLYTE-NCXUSEDFSA-N 428.618 1.165 0 1 IDAF Cc1cccc2c1O[P@](=O)(OC[C@@H]1C[C@H](O)[C@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 38146337 LILMKTKATZAEQA-MDEHHYLMSA-N 434.345 1.810 0 1 IDAF COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@]23C[C@H](CO)NC3=N1 66112592 RHXILCUJBMIAJK-YFLQWDEBSA-N 447.491 1.680 0 1 IDAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccccn1 95906943 CYHIGVDTCJOZNR-SZVBFZGTSA-N 432.427 1.872 0 1 IDAF C[C@H](Nc1cc(C(N)=O)nc(Oc2ccc(Cl)cc2-c2ccnc(N)c2)n1)C(N)=O 142528376 GTOLSVLCOGGKKD-VIFPVBQESA-N 427.852 1.951 0 1 IDAF CCC(=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 195030838 UVIOAKNWFGGRCJ-UHVVMWGISA-N 426.550 1.129 0 1 IDAF C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@H]1CC[C@@H]2O 256310200 MUOHJTRCBBDUOW-KONCXAGMSA-N 448.512 1.175 0 1 IDAF endogenous,world CN1CC(C)(C)[C@@H](c2cc(N=c3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)[nH]3)n[nH]2)C1=O 473086932 DKEUOXSDCJEDEV-DOXZYTNZSA-N 426.569 1.901 0 1 IDAF CNc1nc(-c2nc3cnc(N4CCOCC4)cc3n2[C@H](C)COC)cn2c(C)nnc12 1772601013 BAVXSFKLODMERO-CYBMUJFWSA-N 437.508 1.930 0 1 IDAF N[C@@H]1CCN(Cc2ccn3nc(-c4ccccn4)nc(N=c4cc[nH]cc4F)c23)C[C@H]1O 1857757745 HUEXJRRSSHIGFJ-VQIMIIECSA-N 434.479 1.385 0 1 IDAF CCCC[C@H](O)[C@H](O)C=CC=C(CCC[C@H](O)[C@@H](CCC(=O)O)NCC)C[C@@H](O)CO 2356541841 ITLPYIMOZPRNSE-LXHROKJGSA-N 445.597 1.498 0 1 IDAF Cc1ccc2ccccc2c1OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)O[C@H]1O 13819146 PKCZPKXBVIXOLU-IUKKYPGJSA-N 428.485 1.808 0 1 IDAF OC[C@H]1O[C@H](n2c(N3CCCC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49014263 DUACVZOIDOBZNS-OYRIPWCXSA-N 443.529 1.330 0 1 IDAF CN(C)CCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1 73310700 GOKBGUCIHYFXGK-UHFFFAOYSA-N 448.531 1.791 0 1 IDAF COc1cc2nc(NCCCNC(=O)C(N)=O)nc(NCc3ccco3)c2cc1OC 82118786 PFIDKTVNHYNOAC-UHFFFAOYSA-N 428.449 1.256 0 1 IDAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O 82235515 QATMJTMOXIAHDM-FQEVSTJZSA-N 430.549 1.868 0 1 IDAF O=C(O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1C(=O)c1ccccn1 95884545 PPTZIPDIUOVGPF-PZBISTMVSA-N 449.438 1.938 0 1 IDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc3c(c2)OCO3)O1)N1CCCCC1 95887169 TYHBJRPCTKOJBR-URFJDIBFSA-N 446.544 1.927 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO 95905385 WOYSTVVSTQQRPS-LZLYRXPVSA-N 426.535 1.285 0 1 IDAF O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NCc1nc2c(c(=O)[nH]1)COCC2 96283571 IAGKBCUKKSAKTF-UHFFFAOYSA-N 428.464 1.193 0 1 IDAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3CCNC3=O)cc2F)cn1 224712982 WWFAUJXKLGNTQF-KRWDZBQOSA-N 427.461 1.699 0 1 IDAF Cc1cc2c(cc1O)[C@H](c1cc(C(F)(F)F)nn1S(=O)(=O)N(C)C)N[C@H](C(=O)O)C2 963465292 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1.311 0 1 IDAF O=C1c2c(O)cc(O)cc2O[C@]2(c3ccc(O)c(O)c3)O[C@]12c1c(O)cc(O)cc1O 35801018 SBHYGQAFJHMNEF-NHCUHLMSSA-N 426.333 1.980 0 1 IDAF biogenic Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2 45373710 DIASEXMEBNQQHZ-UHFFFAOYSA-N 431.500 1.791 0 1 IDAF CN(C)CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1/C(=O)Nc2cc(F)ccc21 72177195 HIVWAJJNTIWRRK-MDVSOGIQSA-N 425.485 1.296 0 1 IDAF C[C@H](Oc1ccccc1S(C)(=O)=O)C(=O)NC[C@H](O)CN1CCc2ccccc2C1 218915916 GZMFSSDKXMYHOU-LPHOPBHVSA-N 432.542 1.393 0 1 IDAF CC(C)C[C@H](N)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@@H]3CCCN3C(=O)[C@H]21 238773928 MYOPTJMMYAOHNG-CFJHTNLASA-N 440.544 1.500 0 1 IDAF CN(C)CCn1c(=O)c(=Cc2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(F)cc21 299809140 IGABLYFTJUACKT-TYRNMOHTSA-N 425.485 1.296 0 1 IDAF CC1=C(c2ccc3nc(CCNS(=O)(=O)c4ccc(Cl)nc4)[nH]c3c2)NNC(=O)C1 586942244 IMNPBJYMZXRFDR-UHFFFAOYSA-N 446.920 1.888 0 1 IDAF Nc1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cc1N 586961109 POYUGRPMPVBEFK-UHFFFAOYSA-N 440.485 1.669 0 1 IDAF CN1[C@H]2CCN(Cc3cccc(Cl)c3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCOCC1 2356839479 LUXXKFFEALESFP-DYXWJJEUSA-N 434.968 1.352 0 1 IDAF COc1cc(C(=O)N2CCC[C@](C)(C(=O)NS(=O)(=O)C3CC3)C2)cc(OC)c1OC 61905045 YIQHHWDXPBUGHC-FQEVSTJZSA-N 440.518 1.563 0 3 IDAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CC=C(Br)Br)[C@@H](O)[C@H]1O 13558179 QFBJPHQRYJZIEU-JJNLEZRASA-N 435.076 1.049 0 1 IDAF CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCSCC4)cc3)nc2n(CC)c1=O 26016928 YZLLYEOGJHBEBJ-UHFFFAOYSA-N 449.558 1.331 0 1 IDAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nn3cc(F)ccc23)C1)C(=O)O 71329051 KIMAXDZENSBFAC-DYHNYNMBSA-N 444.488 1.923 0 1 IDAF COc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCO)c(OC)c1 82191177 SJCJOZPDDPGVLW-ZDUSSCGKSA-N 441.488 1.783 0 1 IDAF Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1 95836780 ADWJBSWPWOPVMW-UVFQYZLESA-N 443.548 1.763 0 1 IDAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CN(C(=O)C2CCOCC2)C1 95865816 HFIVPWBHXHXJFO-FQEVSTJZSA-N 441.528 1.589 0 1 IDAF O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(=O)c1cccnc1 95884654 UZVKIEFCDOWORH-DBOLQNLKSA-N 449.438 1.938 0 1 IDAF COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccccn3)O[C@H]2CO)c1 95906189 VIJXAPQWZHATHO-AABGKKOBSA-N 428.489 1.827 0 1 IDAF CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)CC)CN1C(C)=O)C(=O)c1nc2ccccc2o1 96908184 IMXDKOLRDYMZGE-YCPHGPKFSA-N 435.502 1.329 0 1 IDAF Cc1n[nH]c(C)c1CCN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F 210870231 LEJISOFJWUNZQW-DZKIICNBSA-N 438.454 1.944 0 1 IDAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586934979 FEWACGRCHNQYSQ-HNNXBMFYSA-N 440.572 1.983 0 1 IDAF CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)c2cnn(-c3nc(=O)c4cccn4[nH]3)c2)C1 1857598676 AWANBEUJJHIXKK-CQSZACIVSA-N 427.465 1.290 0 1 IDAF CCCCCC[C@H](O)C=COC(=O)[C@@H]1[C@H](C)OC(=O)[C@H](C)[C@H](O)[C@](C)(O)[C@@H](O)[C@@H]1C 2356474046 ALINAPXPPYTTOZ-CLZUSOQFSA-N 430.538 1.681 0 1 IDAF Cc1cc(C)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccs4)[C@H]32)c1 2356824041 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0 1 IDAF N[C@H](CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12)[C@@H]1CC=CCC1 169347146 FXKWLFHPGVRTKL-AUSMBZDKSA-N 442.541 1.436 0 1 IDAF CC(=O)N1CCc2c(cccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1 218913541 ABHARIAOKQVJFQ-JOCHJYFZSA-N 437.540 1.505 0 1 IDAF CC(=O)NC1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CCC(C)CC1 587234126 GPMHXVFUVGMIQN-UHFFFAOYSA-N 427.549 1.855 0 1 IDAF CC(=O)CC(=O)NCCNC(=O)C[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587754700 KTQIOHMYQSKFNV-JEOXALJRSA-N 442.329 1.939 0 1 IDAF O=C(CSC(=S)NN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2 1772588524 AMEYZLRGIFKIJZ-UHFFFAOYSA-N 446.558 1.166 0 1 IDAF CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3C(N)=O)C2=O)COc2ccccc21 1772653540 BQVUKXJJUHJSNB-SFHVURJKSA-N 445.479 1.453 0 1 IDAF Cc1cncn1CCCNC(=S)Nc1ccc(C(=O)NC2CCN(CCN)CC2)cc1 1857753082 BIMFSZJTVKTTJR-UHFFFAOYSA-N 443.621 1.721 0 1 IDAF Cc1ccc(C(=O)N2[C@@H]3CN(C)C(=O)[C@@]2(C)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)cc1 61949212 OKXLVJRTGGCYEO-XZWCOCNFSA-N 431.492 1.852 0 3 IDAF Cc1cccc2c1O[P@](=O)(OC[C@H](CO)OCn1cnc3c(=O)[nH]c(N)nc31)OC2 3637034 ZAYQPAHALAMQRS-GTMAHKLRSA-N 437.349 1.079 0 1 IDAF CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c[nH]cn4)CC3)CC2)cc1 9679803 TZLZEQAVMMERDM-UHFFFAOYSA-N 445.545 1.362 0 1 IDAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NC[C@H]2CCCO2)C(=O)[C@]31C 15955617 XGDXGVGJOYVJQV-NHBFPYQTSA-N 440.500 1.896 0 1 IDAF biogenic CCNC(=O)NS(=O)(=O)c1ccc(C(=O)n2nc(C)c(Br)c2C)cc1 29408858 WWHSYTISUJOQJN-UHFFFAOYSA-N 429.296 1.959 0 1 IDAF COc1ccc(CNC(=O)CCCNS(=O)(=O)c2ccc(C(=N)N)cc2)cc1OC 95566213 QEIYSZMXNVJWBM-UHFFFAOYSA-N 434.518 1.363 0 1 IDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@@H]1O2 95899325 PGDUKXTXADRZMV-VSCJKUSUSA-N 431.533 1.630 0 1 IDAF CC(C)(C)C[C@@H](O)C(=O)N1[C@H](C(=O)NCc2cc(Cl)ccc2-n2cnnn2)C[C@H]2C[C@H]21 145801418 ZNOFSQLDPGBRAT-GQAVTEOGSA-N 446.939 1.718 0 1 IDAF CC(C)(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21 217722358 AYQLXMFHGWRCIQ-NONVJHHQSA-N 441.532 1.038 0 1 IDAF Nc1ncnc(N2CCC(N)(C(=O)N[C@@H](CCO)c3ccc(Cl)cc3)CC2)c1Cl 219320503 LCOPXXARIMNGKG-AWEZNQCLSA-N 439.347 1.903 0 1 IDAF CCCn1nnnc1COc1ccc2c(c1)CCn1c-2cc(OC[C@H]2CCCO2)nc1=O 220165445 QQCQUKWGIUPTCU-QGZVFWFLSA-N 438.488 2.000 0 1 IDAF CNc1cc(=Nc2cccn(-c3cc(C)n(C)n3)c2=O)[nH]n2c(C(=O)NC3CC3)cnc12 1857555145 AJGXMPHBDBICPW-UHFFFAOYSA-N 433.476 1.022 0 1 IDAF O=C(NCCN1CCCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(F)cc3)S[C@@H]12 2356844758 NYVKIKADEQGBRB-LFDJNIOPSA-N 436.553 1.421 0 1 IDAF Nc1nc(O)c2cc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)ccc2n1 5385742 NTXFUSSIFLLBCE-QGZVFWFLSA-N 438.440 1.751 0 1 IDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1CCc2ccccc2C1)C(C)C)C(C)C 64596924 DWSDDXXFDMEWPI-FIRPJDEBSA-N 430.593 1.550 0 1 IDAF CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2)CC1 82133279 CZLMRQLYLSTAKE-SFHVURJKSA-N 436.516 1.150 0 1 IDAF CCN1CCN(C(=O)C2CCC(C/N=c3/c(N4CCC(C)CC4)c(O)c3=O)CC2)CC1 103533697 CXIWJSIWBRWRKR-QQTULTPQSA-N 430.593 1.736 0 1 IDAF Cn1c(N2CCO[C@@H](c3ccc(N4CC(O)C4)cc3)C2)nc(-c2ccncc2F)cc1=O 113079412 CJTRPEZTNQEEDL-OAQYLSRUSA-N 437.475 1.740 0 1 IDAF CC(C)C[C@H](N)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H]3CCCN3C(=O)[C@@H]21 238749107 MYOPTJMMYAOHNG-WFOZWDMSSA-N 440.544 1.500 0 1 IDAF COc1ccc(S(N)(=O)=O)cc1NC[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C 1857557998 OPEPWSQFEYHWCL-YJBOKZPZSA-N 439.559 1.842 0 1 IDAF COC(=O)[C@]1(Cc2ccc(O)c([C@H](O)C(C)(C)O)c2)OC(=O)C(O)=C1c1ccc(O)cc1 2356703685 PEFUSUFKYABUBE-WMZHIEFXSA-N 444.436 1.883 0 1 IDAF COCCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O 61948764 KSPRKLRDOYTGCK-UHFFFAOYSA-N 430.482 1.277 0 3 IDAF O=C(O)CC(=O)OCN1C(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O 26290903 HRRCZXVTFFRKMJ-KRWDZBQOSA-N 432.454 1.162 0 1 IDAF COc1ccccc1OC[C@H](O)CNCC(=O)Nc1ccc(C2=NNC(=O)C[C@@H]2C)cc1 27104399 LXDCNDLUKHSICP-MAUKXSAKSA-N 440.500 1.523 0 1 IDAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C 95667866 XCHGKOIROWQQCM-XFQAVAEZSA-N 448.564 1.539 0 1 IDAF CC(C)OC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 95818327 FYUBIBUWDYYNKH-BQFCYCMXSA-N 425.530 1.279 0 1 IDAF O=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(-c4ccc(Cn5ccnn5)nc4)ccc3N12 96907348 VSWIRCHZYJFEGR-ICSRJNTNSA-N 430.428 1.766 0 1 IDAF CCCC(=O)Nc1ncnc2c1nc(SC)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 169345323 GSJOXBKKLYIGSU-FRJWGUMJSA-N 445.394 1.061 0 1 IDAF C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CCC=CC[C@H](CC(=O)NCCO)C(=O)N1 254011931 KDODNZUZOWRBPF-QXAKKESOSA-N 434.508 1.887 0 1 IDAF CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NCCOc2ccccc2C=CCNC1=O 299810479 ZVFAGNKUXGGANI-SLYNCCJLSA-N 444.576 1.612 0 1 IDAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 299875022 CINHYFMPWBBJML-HOCLYGCPSA-N 442.520 1.442 0 1 IDAF COC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)N4CCN(C(C)=O)CC4)cc3)nc2c1 586957329 YTJUDVUDTFBTLO-UHFFFAOYSA-N 442.497 1.869 0 1 IDAF CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21 36092302 GFPGNSDHLHTUPW-UHFFFAOYSA-N 446.485 1.064 0 3 IDAF O=C(Cc1cccnc1)N[C@@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO 95907091 DZKRMZUNSVPHCK-DNVJHFABSA-N 435.528 1.921 0 3 IDAF CCC(=O)N(c1ccccc1)C1(COC)CCN([C@@H](C)Cn2nnn(CC)c2=O)CC1 26377239 BKHYJILOADVNME-SFHVURJKSA-N 430.553 1.772 0 1 IDAF C[C@@H](CN1CCC(NC(=O)c2ccccc2)CC1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 27744592 FODZPYTWMJOXDL-KSFYIVLOSA-N 440.544 1.397 0 1 IDAF OC[C@H]1O[C@@H](n2c(Cl)nc3cc(Br)c(Br)cc32)[C@H](O)[C@@H]1O 32022260 HPWYFUNPKRVJJO-GWOFURMSSA-N 442.491 1.826 0 1 IDAF COC(=O)[C@H]1C/C=C/Cn2cc(c3ccccc32)CCC(=O)N[C@H](CCCCN)C(=O)N1 42890291 GHFSUJZNCTZKEM-IGLJKTCPSA-N 440.544 1.805 0 1 IDAF Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 72124809 WMBYSCVMFMNUQV-LBPRGKRZSA-N 447.473 1.118 0 1 IDAF in-vitro COCCCNC(=O)c1cnc(N2CCOCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82143355 QGCFTQYMNJHJFH-UHFFFAOYSA-N 446.504 1.772 0 1 IDAF CNc1ccc2sc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)nc2c1 84617308 JEXBHZXGWQUECG-WOJZAVQGSA-N 436.925 1.545 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1cccc(O)c1 95818381 HYDPWGICXZADLJ-NJNPRVFISA-N 445.564 1.640 0 1 IDAF CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95888563 WKEVYQHNGJGARI-SUMDDJOVSA-N 432.473 1.907 0 1 IDAF O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CCCC1 95903234 DZIFQUZGFVHCNY-NZSAHSFTSA-N 428.526 1.709 0 1 IDAF COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)c(C)nc2cc(OC)c(OC)cc21 103279244 FROPAFUNPMMBAS-KRWDZBQOSA-N 439.468 1.623 0 1 IDAF CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCC2CC2)c1=O 149956738 MKCHMXVGTNOVJH-UHFFFAOYSA-N 438.459 1.718 0 1 IDAF CCCC(=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 169373227 PZXGWDJLYNSNCY-MDWWOPKUSA-N 440.577 1.519 0 1 IDAF O=C(Cn1cc(CN(c2ncccn2)c2nc3ccccc3s2)nn1)N1CCOCC1 299870698 WSVDHJHWUGQFRI-UHFFFAOYSA-N 436.501 1.875 0 1 IDAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)c2cccc3nonc23)C1 4077662 AFIRZEHAIHQWCB-AWEZNQCLSA-N 444.469 1.669 0 3 IDAF aggregator C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1cccc(O)c1 61945812 GQDZDOSXBZGUQJ-NJNPRVFISA-N 445.564 1.640 0 3 IDAF CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2N1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O 13586354 MIDNGXIGHQSQBS-KKUMJFAQSA-N 425.432 1.348 0 1 IDAF O=C(CO)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1 82061112 QZWRXJVCDBZIMU-FKBYEOEOSA-N 437.540 1.145 0 1 IDAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O 82166674 LKAVKAIPURWBGQ-OAQYLSRUSA-N 430.549 1.643 0 1 IDAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C 82236913 ZPLALYONRJVMTI-KDOFPFPSSA-N 436.940 1.740 0 1 IDAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C 95690206 ORSJUXOXPPDIAU-QYWGDWMGSA-N 448.564 1.539 0 1 IDAF Cc1cs/c(=N\C=c2/s/c(=C\c3sc4ccc(F)cc4[n+]3C)n(C)c2=O)n1C 101845650 SDNBINBVQMIQOQ-UBMSETJGSA-N 433.579 1.501 0 1 IDAF CN(C)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 116880676 CKOUWIPOSAPIGS-HDICACEKSA-N 437.610 1.483 0 1 IDAF O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 169294460 KFLFJDFLCLHVQZ-XLPMICMCSA-N 438.505 1.986 0 1 IDAF CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@@]1(Br)C4=C(CC[C@]31C)C(=O)OC4)C2=O 299831362 JDLAQKCWXQUBGS-COQXYOOISA-N 437.286 1.829 0 1 IDAF CC(C)=CCC/C(C)=C/Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1CC(=O)O2 525915053 MAGXMRMOYJEEHN-VWXMGTJCSA-N 448.512 1.562 0 1 IDAF biogenic Nc1nc(N)nc([C@]2(Cc3ccccc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)n1 963239619 XNFMGLYTCLDKBD-WZONZLPQSA-N 427.468 1.669 0 1 IDAF COc1ncc(-c2cc3c(c(OC[C@H]4CN(C)CCO4)c2)COC3)cc1NS(C)(=O)=O 1857580170 LAKNCFVOLBSBLJ-QGZVFWFLSA-N 449.529 1.868 0 1 IDAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NS(=O)(=O)Cc2ccccc2)n1 2356311754 NUPNPMCNSNCMFF-ZAWLATJESA-N 432.546 1.840 0 1 IDAF CCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](C)[C@H](OC(C)=O)[C@](C)(O)[C@H](O)[C@H]1C 2356451424 GCTUDEYVOWVAEW-CICQGULMSA-N 444.521 1.267 0 1 IDAF Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)oc2nc(N)nc(N)c12 45364267 FEZGMOSKDRYDFY-NSHDSACASA-N 445.457 1.895 0 1 IDAF FCCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCNCC2)o1 45494997 OVUSRUDDZNNLEX-UHFFFAOYSA-N 441.515 1.753 0 1 IDAF O=c1c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc2n1C[C@H](O)CO 71296783 JZCGVLKIOPIBJT-HNNXBMFYSA-N 448.426 1.806 0 1 IDAF Cc1cccc2c1NC(=O)[C@H](C)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O 82235968 HDIUCSYLQTXMFN-PKOBYXMFSA-N 430.549 1.641 0 1 IDAF Cc1c(C(=O)N2CCn3cc(C(F)(F)F)nc3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857587751 LUZLAFZXDXJXTJ-UHFFFAOYSA-N 432.366 1.388 0 1 IDAF CC(C)C1=C2[C@H]3CC=C4[C@H]5[C@H](O[C@H]6OC[C@](O)([C@@H]4O)[C@@H](O)[C@]56O)[C@]3(C)CC[C@]2(C)C=C1 104359979 IFVVQPINBOCQHT-PEMNMPNBSA-N 430.541 1.830 0 1 IDAF in-man CCOC(=O)[C@@H]1[C@H](c2ccc(O)cc2)c2oc(CO)cc(=O)c2O[C@@]1(O)C(F)(F)F 169291747 KTXVZDCRDFCNPF-SUNYJGFJSA-N 430.331 1.792 0 1 IDAF C/C=C(\C)C(=O)O[C@@H]1C[C@](C)(O)[C@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 238732217 MQNMSVWAHXTXJT-VHGNOPJXSA-N 436.457 1.577 0 1 IDAF Cc1cc2c(cc1O)[C@]1(N[C@H](C(=O)O)C2)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 963490499 KGPGGSXWCDAALK-ZUXUYNPYSA-N 435.473 1.523 0 1 IDAF CCCCCN=c1[nH]c(N2CC[C@H](NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2 1857651753 AWUPUZFBGVGSIE-HNNXBMFYSA-N 440.504 1.633 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=O)c3ccco3)CN21)NCc1ccc(F)cc1 2356809632 ARSLJVOYFVTKBZ-KURKYZTESA-N 428.464 1.186 0 1 IDAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCOC)O[C@@H]1CO2 95888394 IHRBIJYXVKLGBU-HHXXYDBFSA-N 433.505 1.568 0 3 IDAF C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1 14948477 MDVHQIPDBSXOAI-BHDSKKPTSA-N 445.904 1.763 0 1 IDAF COCCCNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29469834 CDJPHXFGQINKJL-LJQANCHMSA-N 432.517 1.626 0 1 IDAF CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4ncccc4[nH]3)[C@H]2SC1 40632262 RUMFVABQYOIITP-CXAGYDPISA-N 445.501 1.812 0 1 IDAF CC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95714966 DHKXXLZGLOQMBT-VWKPWSFCSA-N 447.557 1.996 0 1 IDAF CCCC[C@@H](O[P@](=O)(CC[C@@H](N)C(=O)O)Oc1ccccc1)C(=O)NCC(=O)O 103233389 GTWJLOPTCJSWGL-YSVMAZNTSA-N 430.394 1.837 0 1 IDAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCP(=O)(O)O 145980655 PJXAFQKIXSYHNC-VIFPVBQESA-N 443.393 1.820 0 1 IDAF COc1ccc(-n2cc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)nn2)cc1 299833076 HIPMVXCPWYYOGF-HXUWFJFHSA-N 448.416 1.675 0 1 IDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586940233 XSHUHIJQHLJZIA-MRVPVSSYSA-N 437.425 1.629 0 1 IDAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356288486 FJBDKSHVCAUUBQ-IVAOSVALSA-N 434.496 1.958 0 1 IDAF O=C(N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2cccc(F)c2)n1)N1CCOCC1 2356812444 BJOQXDYPURWRDT-MKXGPGLRSA-N 429.452 1.271 0 1 IDAF COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](C=C(CO)[C@]23O)C[C@@](C)(CO)[C@@H]4O)c(O)c1 2356847759 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Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc1ccc2nc(-c3cccnc3)nn2c1 205039677 LVRYZQXSFIATTI-UHFFFAOYSA-N 432.444 1.250 0 1 IDAF COc1ccc(Cc2nc3ccc(C(N)=O)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956712 GMKWCTHTZKGYAU-UHFFFAOYSA-N 430.486 1.282 0 1 IDAF NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)c(CO)s1 1857606337 VPMPVUWUCPFUNK-ZDUSSCGKSA-N 441.435 1.966 0 1 IDAF CC(C)=CCCC(C)=CCc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c1CC(=O)O2 2356564353 MAGXMRMOYJEEHN-NZURDFQBSA-N 448.512 1.562 0 1 IDAF CNC[C@H](O)c1ccc(O)c([C@]2(O)C3=c4[nH]c5ccccc5c4=CCN3c3ccccc32)c1 2356817090 DHGFCPUVNHPXIK-IGKIAQTJSA-N 439.515 1.785 0 1 IDAF Nc1c(-c2ccccc2-c2c(N)[n+]([O-])c3ccccc3[n+]2[O-])[n+]([O-])c2ccccc2[n+]1[O-] 5810948 POXVBMPUZMASMV-UHFFFAOYSA-N 428.408 1.025 0 1 IDAF Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1 6142378 LICPJBQGYLPBOC-AWEZNQCLSA-N 441.444 1.057 0 1 IDAF CCCCCNC(=O)[C@H](Cc1ccc(C=C(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O 13472224 CLMCAJVBLXHSQD-KRWDZBQOSA-N 448.472 1.438 0 1 IDAF Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)cc2n(C)c1=O 34800811 IQQXLNKUMMWHMO-UHFFFAOYSA-N 439.497 1.148 0 1 IDAF NCc1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 49111320 CVKZMRPLYPBKQZ-UHFFFAOYSA-N 427.440 1.460 0 1 IDAF CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2)CC1 82133280 CZLMRQLYLSTAKE-GOSISDBHSA-N 436.516 1.150 0 1 IDAF O=C(C[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1)NCc1ccc2c(c1)OCO2 95676847 SPUVHZZOUOXYGN-WAOWUJCRSA-N 441.484 1.084 0 1 IDAF CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)cc1S(C)(=O)=O 115624096 CHXHCAHVYQPKBZ-ZDUSSCGKSA-N 443.529 1.259 0 1 IDAF Cc1c(NC(=O)N[C@@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C 169298984 YRFMEBFPGYEBAL-XHHISWJOSA-N 435.484 1.759 0 1 IDAF COc1cc(-c2oc3cc([C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2O)ccc1O 238736549 VPNOLKBQGMQPBN-LFAYLWPNSA-N 446.408 1.128 0 1 IDAF CC(C)[C@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@H](n4cnc5ccccc5c4=O)C(=O)N1[C@H]23 473119877 NBKVRNRJWWLJKF-CVKIWWORSA-N 430.464 1.769 0 1 IDAF COC(=O)c1ccc(-n2c(O)cc([C@H](CC(=O)O)C(=O)O)c2O)c(O[C@@H]2CCOC2)c1 587924485 AHJFHDJBRPEYPO-YPMHNXCESA-N 435.385 1.486 0 1 IDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C(C)C 621485788 LHGZVJRFRBEXTO-SNRMKQJTSA-N 436.984 1.738 0 1 IDAF CC(=O)Nc1nnc(N2CC[C@@H](N=c3[nH]nc(NC(=O)Cc4ccccc4)s3)C2)s1 1857570944 DWSUKRNMTOHVHO-CYBMUJFWSA-N 444.546 1.642 0 1 IDAF O=C(C[C@H]1CC[C@H](NCc2cnc[nH]2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O 1857572179 MFBHGNAFBLUYJD-YEWWUXTCSA-N 426.282 1.286 0 1 IDAF COc1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(C4Cc5ccccc5C4)C3)C2=O)cc1 2356438060 QGIVONORAOWJNL-GMAHTHKFSA-N 447.535 1.221 0 1 IDAF COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCC3CC3)N21 61944592 XERKIHDVAIDUKW-MPWIWIEXSA-N 427.526 1.569 0 3 IDAF O=C(CSC1=NN/C(=C2\C=Nc3ccccc32)N1C1CC1)N[C@H]1CCS(=O)(=O)C1 103773010 GPBQELQLJZNIPD-ZNZSVTJWSA-N 431.543 1.446 0 3 IDAF C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O 251032775 LGSYLXUJZZVIOI-UAGQMJEPSA-N 432.521 1.103 0 3 IDAF CCCCC[C@H](CC(=O)NO)C(=O)N1NCCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(C)=O 3798061 DILZZJSTCKLTDC-FGTMMUONSA-N 426.558 1.694 0 1 IDAF biogenic COCCCNC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 4757966 YEVJBYHHTVWQSS-UHFFFAOYSA-N 447.351 1.675 0 1 IDAF CC[C@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)O 15955348 BTUGPQDIGOMNHI-FKIZINRSSA-N 430.457 1.392 0 1 IDAF biogenic CC[C@H]1[C@@H]2C(=O)N(/C(=C\C(=O)O)[C@@H]3C[C@H](C)C(=O)O3)CCC[C@H]2O[C@]12C=C(C)C(=O)O2 70454860 JUYMQCOCANDESC-ILJPQRDMSA-N 433.457 1.770 0 1 IDAF biogenic,in-vitro CC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95709497 AVRAEXJKRPVVHI-CKJXQJPGSA-N 447.557 1.996 0 1 IDAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1ccccn1 95905978 ATNBGHAIPSJDCM-KVSKMBFKSA-N 437.493 1.228 0 1 IDAF CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OC(F)F)c1 116099902 UZUDUAYIMNNADY-UHFFFAOYSA-N 447.460 1.649 0 1 IDAF CC1(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C(=O)O)OC(=O)[C@H]5O[C@@]543)[C@@]2(C)[C@@H](O)C[C@H]1O 299873056 GRWNQQFCIXHAHI-XJBJDXTQSA-N 436.501 1.304 0 1 IDAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@@H](C)C(=O)O)C(=O)[C@@]31C 504110184 GMQOHLUOROULGX-WIFINTHYSA-N 428.445 1.190 0 1 IDAF biogenic O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ccnc12 34821147 XHCKBAQSVAWVPC-UHFFFAOYSA-N 429.440 1.311 0 1 IDAF CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCO)C(=O)c1ccccc1 82193019 FMHGZMQEECIJFE-SFTDATJTSA-N 439.512 1.053 0 1 IDAF COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)Cc3ccncc3)O[C@@H]2CO)cc1 95907835 FPEIZMQCIXGPME-QHAWAJNXSA-N 442.516 1.869 0 1 IDAF Cc1cc(O)c([C@H](c2ccc(C(F)(F)F)cc2)c2c(N)n(C)c(=O)n(C)c2=O)c(=O)o1 103237760 OKPRDHIBDHJOQO-ZDUSSCGKSA-N 437.374 1.832 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)C(=O)O 587221070 URJXZLFSXGAPHK-IUCAKERBSA-N 436.774 1.539 0 1 IDAF COc1ccc(Br)cc1CCN1CCn2c(nc3c2c(=O)n(C)c(=O)n3C)C1 1857566600 SFQQSYYQQQHTLO-UHFFFAOYSA-N 448.321 1.263 0 1 IDAF CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ncccc2c1)C(C)C 36389202 NKUCFAOLRPHEKK-UIAACRFSSA-N 425.533 1.913 0 3 IDAF C[C@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1CCc1ccccc1F 199237556 QEGDBMNCQHVZLE-JOCHJYFZSA-N 447.532 1.547 0 3 IDAF CN1CCC(N2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCc4ccccc42)N3C)CC1 22922705 SMWRPQFAJMVEIX-FJIJXJHWSA-N 439.604 1.323 0 1 IDAF biogenic CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)cs1 82074308 OLVUXWLIPHIENL-DLBZAZTESA-N 444.557 1.806 0 1 IDAF O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@H]1CO 95676748 AWOFXEOJWLHGJO-SIIHOXLZSA-N 435.431 1.605 0 1 IDAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CN(S(=O)(=O)c2cccc(F)c2)C1 95793780 HZFUWVIWZISCNZ-SFHVURJKSA-N 445.516 1.905 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccncc1 95849016 NJZPXWDDBMYIMJ-DBXWQHBBSA-N 430.553 1.330 0 1 IDAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccno4)cc3C(=O)N2C)O1 95891507 JSSSBRWBKSRMEP-QIIPPGSGSA-N 428.445 1.444 0 1 IDAF O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3cccnc3)nn2)O[C@H]1CO)c1ccccc1 95904787 MJNRELKOMIWXAQ-DSKINZAPSA-N 443.529 1.617 0 1 IDAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccccc1 95905744 NKBMQUFSKCHKBF-WAOWUJCRSA-N 439.468 1.928 0 1 IDAF O=C(c1nn(CC2CCNCC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112941348 GVTVWIZIUOTBGT-UHFFFAOYSA-N 430.530 1.309 0 1 IDAF NC(=O)c1nnc2n1C[C@@H](Br)[C@@H](Br)Cc1cc(O)cc(O)c1-2 117693242 LRAINUKPIFTKSN-JGVFFNPUSA-N 432.072 1.538 0 1 IDAF CCN(CC)C(=O)c1c(N2CCN(CCO)CC2)c2cccnc2n2c(C(C)C)nnc12 299827785 RQBBEMQXQMXQMD-UHFFFAOYSA-N 439.564 1.997 0 1 IDAF CN(C)CCOc1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586942213 TWLPWLIXNIFJEK-UHFFFAOYSA-N 432.502 1.753 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)c(F)c(F)c2[nH]1 587217125 AESBXIGMRUVFAW-RQJHMYQMSA-N 449.208 1.428 0 1 IDAF Cc1c(C)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356331098 VLEPKNCHHWTFBT-PZWURSSLSA-N 444.436 1.003 0 1 IDAF COc1cc(O)c2c(=O)c(O[C@@H]3O[C@](C)(O)C[C@H](O)[C@@H]3O)c(-c3ccc(O)cc3)oc2c1 2356746316 NRZJKIBAKVYSDO-OLZBZTILSA-N 446.408 1.435 0 1 IDAF O=C(O)C[C@H]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CCN1CCC(C(=O)O)CC1 2356822271 FTRYIDVLAUSVMQ-MSOLQXFVSA-N 438.546 1.975 0 1 IDAF COc1cc(-c2cc(=O)c3c(O)c([C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)ccc1O 14587491 CRNCYSFSFVTUFE-OJNBYRIZSA-N 446.408 1.128 0 1 IDAF biogenic,in-vitro NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(C1CCCCC1)C(CN1CCOCC1)=C2 14948009 HZWDJRHOANOYLB-UHFFFAOYSA-N 447.604 1.406 0 1 IDAF O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3nnc(C4CC4)s3)C2=O)c2cc(Cl)ccc21 14976760 XYEZXMQPLQMPRW-IBGZPJMESA-N 446.872 1.697 0 1 IDAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 95885790 LZQGVEXIXHQQRN-LJCCNALRSA-N 449.504 1.473 0 1 IDAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 95892515 IGILAAGUOSPXCV-UCLAIMLFSA-N 440.456 1.673 0 1 IDAF O=C(CC1CC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO 95906673 FUGUPZYYJLVMMY-JQHSSLGASA-N 430.954 1.833 0 1 IDAF O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(F)cc1 95907087 GSUHFEPNJRGKGJ-WAOWUJCRSA-N 442.443 1.675 0 1 IDAF O=C(Cc1cccnc1)N[C@@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO 95907092 DZKRMZUNSVPHCK-ZLNRFVROSA-N 435.528 1.921 0 1 IDAF CC[C@]12C=CCN3CC[C@@]4(c5ccccc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@@H]32 238765329 SASWULSUPROHRT-HLLYSYHASA-N 426.513 1.633 0 1 IDAF COc1c2c(cc3occ(-c4ccccc4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(=O)c13)OCO2 257387063 BKTIRNZJQRNCKX-WODYVTRBSA-N 444.392 1.015 0 1 IDAF endogenous,in-man NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(CNS(=O)(=O)c4cccs4)CC1)[C@@H](C3)C2 1772593350 FJKWAVGXILKMCU-PSYZNZIISA-N 437.587 1.603 0 1 IDAF COC(=O)c1ccc(N=c2nc(N3CCN(C)CC3)cc(N=c3cc(C)[nH][nH]3)[nH]2)cc1F 1857635391 IHGGWEBRARGZIY-UHFFFAOYSA-N 440.483 1.517 0 1 IDAF COCCN1[C](N)C(C(=O)NCc2ccc(OC)cc2)=Cc2c1nc1ccccn1c2=O 2356825157 UVPZSZIMLAOJMS-UHFFFAOYSA-N 434.476 1.317 0 1 IDAF COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCCN(C)CC2)c1 201468108 QRPZUMNJFPLQCY-KRWDZBQOSA-N 425.551 1.411 0 3 IDAF CCCS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@H]2CCc3nc(N)sc3C2)c1=O 26960173 GXNRIDUWWWZVPL-LBPRGKRZSA-N 439.563 1.021 0 1 IDAF CNC[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95849699 FZIMPWDREOYZDI-CKJXQJPGSA-N 426.517 1.702 0 1 IDAF O=C(N[C@H]1CC[C@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@@H]1CO)c1ccncc1 95904935 FCHOUOPLJDFHKN-BHIFYINESA-N 438.528 1.459 0 1 IDAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c1 587970713 NCXBNOFIJHOQDP-HOTGVXAUSA-N 431.426 1.871 0 1 IDAF COc1cccc(-n2c(N)c([C@@H]3NC[C@H]4CC(=O)N(C)c5cccc3c54)c(O)nc2=O)c1 963037911 YURDNQMBZYTUPL-MPBGBICISA-N 433.468 1.672 0 1 IDAF CCO[C@H]1CN(c2nnc([C@H](C)O)s2)CC[C@H]1NC(=O)c1nc(Cl)c(CC)[nH]1 1772612107 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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1C(=O)c2ccccc2C1=O 28013999 VBSFBMUYCPFQQS-UHFFFAOYSA-N 449.467 1.924 0 1 IDAF OC[C@@H]1O[C@H](n2cnc3c(NCc4ccccc4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 36272582 QKWLGZVPQPQDCJ-VGYLUTEMSA-N 448.483 1.794 0 1 IDAF COc1cccc([C@@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N(C)CCc2cccs2)c1 45338502 NXUUUZSLVWPRDS-XUVXKRRUSA-N 432.542 1.843 0 1 IDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccco4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O 49037418 SHGFWSRCLGEWAA-ADAARDCZSA-N 432.860 1.496 0 1 IDAF O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 100506727 KFLFJDFLCLHVQZ-OFWOVDFZSA-N 438.505 1.986 0 1 IDAF CS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ccnc5[nH]ccc45)cn3)C2)CC1 118803519 WQOAJTQMCGXFLM-UHFFFAOYSA-N 439.545 1.775 0 1 IDAF CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCCC2)c1=O 150147725 CQJFSUBLVBRDAG-UHFFFAOYSA-N 438.459 1.814 0 1 IDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586960404 BQIXDLUTTBFMMA-LBPRGKRZSA-N 443.533 1.244 0 1 IDAF COC(=O)c1ccc(-n2c(O)cc([C@@H](CC(=O)O)C(=O)O)c2O)c(O[C@@H]2CCOC2)c1 587924483 AHJFHDJBRPEYPO-DGCLKSJQSA-N 435.385 1.486 0 1 IDAF O=C(CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@@H]1C(F)(F)F)c1ccncc1 1772645392 YOUIRKYJCHGUSR-OFQRWUPVSA-N 435.406 1.640 0 1 IDAF CNc1cc(=Nc2cccn(-c3ccc(C)nn3)c2=O)[nH]n2c(C(=O)NC3CC3)cnc12 1857544301 AORBLNJOGFVBHI-UHFFFAOYSA-N 431.460 1.078 0 1 IDAF COC(=O)C(NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC 1857648242 JFWYGUSXCOSAMK-IZZDOVSWSA-N 449.456 1.479 0 1 IDAF COc1ccc([C@H]2[C@H](NC(=O)[C@H](C)N)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 1857764587 QOQYVRGSURUBFN-BKOMCJNNSA-N 445.472 1.347 0 1 IDAF Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 1857765132 DJBHVHHQFXCFKC-UHFFFAOYSA-N 427.482 1.414 0 1 IDAF COc1cc2c(cc1OC)[C@H]1[C@@H](CO2)Oc2c(ccc3c2C[C@H]([C@](C)(O)CO)O3)[C@H]1O 1911584674 GYQCSMQEEQQLPU-ZFVIQDPVSA-N 430.453 1.721 0 1 IDAF COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccno4)cc3C(=O)N2C)O1 203473621 SQLBMMQIYPMIEJ-DDUZABMNSA-N 429.429 1.871 0 3 IDAF COc1ccc2c(c1)-c1nn(CCN(C)C)c3ccc4c(=O)n(CCN(C)C)c(=O)n-2c4c13 3842821 DIDMCOGVJBEHEZ-UHFFFAOYSA-N 448.527 1.614 0 1 IDAF CC(C)[C@H](NC(=O)CCC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)CF 28392836 VCAPJAONADDXIA-QRWLVFNGSA-N 438.452 1.149 0 1 IDAF O=C(OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1ccc(Br)cc1 28471994 DMUHMLRTLZPLJQ-AKHDSKFASA-N 435.318 1.630 0 1 IDAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@@]3(C)[C@H]([C@H](C)O)O[C@](C)([C@@H]3O)[C@@H]2O)c1C 299846039 BSRDUXPTQGXEQN-UVSZWBKASA-N 434.485 1.500 0 1 IDAF Nc1ccc(-c2ccc3nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3c2)cc1N 587218366 GKBPOTNXLDXAIB-ZBFHGGJFSA-N 440.460 1.218 0 1 IDAF N[C@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587220923 OOQACRYUHRAIAF-ZBFHGGJFSA-N 438.440 1.098 0 1 IDAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3[C@H](CCN3C3CCCCC3)N2C)CC1 2356852628 QRPQHNOJOOFTMP-URVUXULASA-N 448.608 1.384 0 1 IDAF CNC(=O)C1=Cc2c(nc3c(C)cccn3c2=O)N(CCc2ccc(OC)c(OC)c2)[C]1N 2356862583 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KIZJPSSMQMSXRL-SJSRKZJXSA-N 425.529 1.460 0 1 IDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccnc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O 49035996 SDRMUEBOQBGYMX-BDHVOXNPSA-N 443.887 1.298 0 1 IDAF COc1cccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccccc3)O[C@@H]2CO)c1 95905148 VMNQMYFNQJOFMA-SESVDKBCSA-N 446.525 1.365 0 1 IDAF COc1ccc(-c2cc3nc(SCc4[nH]c(=O)[nH]c(=O)c4Cl)[nH]c(=O)n3n2)cc1 103288838 WPTSNIDXYRENDY-UHFFFAOYSA-N 432.849 1.416 0 1 IDAF CC(C)C1=C2[C@@H]3CC=C4[C@H](O)[C@@]5(O)CO[C@@H]6O[C@H]([C@@H]4[C@@]6(O)[C@@H]5O)[C@@]3(C)CC[C@@]2(C)C=C1 257443655 IFVVQPINBOCQHT-UAYGGLDJSA-N 430.541 1.830 0 1 IDAF endogenous,in-man O=C(O)C1=C[C@H](O)[C@@H](O)[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)O1 2356631245 WDPSTRJURLRBJC-ZKYUUJBMSA-N 428.349 1.297 0 1 IDAF CC(C)COC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C 61945742 MNAJUJYQFCFYAB-ZIFCJYIRSA-N 439.557 1.527 0 3 IDAF CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nnc(C)s3)CS(=O)(=O)[C@H]12 26569787 VYFJNQISJFPEOA-WCQYABFASA-N 447.560 1.146 0 1 IDAF CC(=O)c1cccc(N2CCC(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)CC2)c1 29126575 ZQGLVPVLNNTXIS-UHFFFAOYSA-N 436.578 1.923 0 1 IDAF COC(=O)[C@H](CCCNC(=N)N)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1(C)C 40917782 SPCUANXJJDYGNY-ROUUACIJSA-N 426.521 1.278 0 1 IDAF CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O 84738732 SPAOJPLBVAYAEK-ACRUOGEOSA-N 440.544 1.006 0 1 IDAF O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO 95904622 OHZKLWMFKAJXRA-MBOZVWFJSA-N 449.504 1.378 0 1 IDAF O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(-c3cccnc3)nn2)O[C@@H]1CO)c1ccccc1 95904789 MJNRELKOMIWXAQ-HFSMHLIXSA-N 443.529 1.617 0 1 IDAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@H]6OC(C)=O 108277223 ZEBMMHUDQRRILP-ITHOARRTSA-N 449.588 1.448 0 1 IDAF CCNc1nc(-c2ccc(N[C@H](C)CO)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 115626688 HTJPBMPYTQDSIQ-GFCCVEGCSA-N 431.518 1.624 0 1 IDAF Cc1cc(N2C[C@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)nc(N(C)C)n1 169701391 NMXLIXYKBDZGLU-BEFAXECRSA-N 436.495 1.922 0 1 IDAF COc1cccc2c1[C@H]1O[C@@]34C[C@H]([S@](C)=O)[C@@]1(O)[C@H]1[C@@H]2O[C@](OC)(C[C@@](C)(O)C3)[C@@H]14 2356476134 BNAIJPXWXSOOHM-CRFKZEERSA-N 436.526 1.592 0 1 IDAF COC(=O)C=C(C=C[C@@]1(C)[C@@H]2[C@H]3C=C[C@@](O)(C(=O)O3)[C@]2(C)CC[C@H]1C(=O)OC)C(=O)OC 2356669254 UCOTXECPAYYBJC-RVWSQKPHSA-N 448.468 1.253 0 1 IDAF Cc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4cccnc4)[C@@H]32)cc1Cl 2356867833 WWQWHFAZUPJTQS-YCVVXREPSA-N 446.960 1.533 0 1 IDAF COC(=O)c1cc2c(cc1Cl)SC(NCCCN1CCOCC1)=NS2(=O)=O 12658819 IYVTYCILCRYFGX-UHFFFAOYSA-N 433.939 1.589 0 3 IDAF aggregator C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2ncc(Br)cc2C1=O 61922222 QTIJDOJTNOHQTC-WQGACYEGSA-N 440.338 1.933 0 3 IDAF CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 4381711 FRJNRTOGXQCIPN-LGYWMIHWSA-N 426.517 1.800 0 1 IDAF Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1C 8599053 GUNOZTFQSREBNV-UHFFFAOYSA-N 444.513 1.113 0 1 IDAF COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4C[C@@H](C)CO)c2cc1OC 11687479 FXTNPBNNHYRPKE-GFCCVEGCSA-N 439.472 1.208 0 1 IDAF C[C@H](NC(=O)[C@H]1C[C@@H](OCc2ccc(F)cc2)CCN1C(=O)c1cccn1C)C(N)=O 25179041 DAMBGOOGQUBNEL-UCLAIMLFSA-N 430.480 1.344 0 1 IDAF biogenic COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CN 27086003 CQBSQCFYJOANFH-DYXDTQHNSA-N 441.436 1.774 0 1 IDAF CNc1ccc2nc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)sc2c1 84634828 LOJOZFJFSGJIEM-WOJZAVQGSA-N 436.925 1.545 0 1 IDAF CC(C)COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C 95699159 UOJDQXZVAPFQKD-LMMKCTJWSA-N 439.557 1.527 0 1 IDAF CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95888863 XJZRETMFQIZDGN-OWQGQXMQSA-N 426.429 1.584 0 1 IDAF Cn1cccc1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 169319005 VTXRDRCRFUFNCX-JXXFODFXSA-N 426.498 1.006 0 1 IDAF COCCNc1cc(C(=O)O)nc2c(-c3ccc(O)cc3)nc(N3CCOCC3)nc12 169698799 ZJUPJSIFLBOOBX-UHFFFAOYSA-N 425.445 1.991 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc(F)cc4F)nc23)N1 205047531 OAIZOZZKJIRTFP-RZNTYIFUSA-N 426.387 1.769 0 1 IDAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc3c(cc2[nH]1)NC(=O)CO3 587181618 XATPAYPOFRXBBZ-UHFFFAOYSA-N 439.169 1.597 0 1 IDAF CC(=O)O[C@H](C[C@]12COC(=O)[C@@]13CC[C@]14C(=O)O[C@H](C[C@H]12)C[C@H]4C(=O)O3)c1ccoc1 2356836798 LDSXIHSMMJSYPX-YZAUCLCBSA-N 430.409 1.845 0 1 IDAF CN1[C@H]2CCN(Cc3ccccn3)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccs1 2356841520 NJQIIRJOUSOUNF-SLYNCCJLSA-N 427.574 1.613 0 1 IDAF CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 4381722 FBMWHYLEFWSVCX-DYXWJJEUSA-N 426.517 1.800 0 1 IDAF O=C(NCCCc1ccccc1)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1 9806040 KFWKZGFAHSRSIG-IBGZPJMESA-N 429.542 1.705 0 1 IDAF COc1ccc(NS(=O)(=O)c2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cn1 34800780 FIYWVLDBOIJBSP-UHFFFAOYSA-N 441.469 1.437 0 1 IDAF Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1NC(=O)c1ccc(-c2ccccc2)cc1 40488565 XLLSTVYNFIRBRM-BDLQGWJCSA-N 446.467 1.125 0 1 IDAF 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0 1 IDAF CN1[C@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@H]2[C@H]1CCN2Cc1cccs1 2356810884 BCHTZRSDQWXZJK-YFVAEKQCSA-N 427.574 1.613 0 1 IDAF O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3 250529933 KFLFJDFLCLHVQZ-XVRAPRCGSA-N 438.505 1.986 0 3 IDAF COc1ccc(S(=O)(=O)n2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1 598286 ZFBUNDXUFCHSSI-UHFFFAOYSA-N 445.501 1.008 0 1 IDAF OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O 6745587 WVYRVUOIHZEQJK-PFKOEMKTSA-N 441.480 1.067 0 1 IDAF COC(=O)Cn1c(=O)c(NCc2ccsc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205054 SOBBYJRSNAFUBR-INIZCTEOSA-N 426.498 1.893 0 1 IDAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(-c4ccccc4)cc3)O2)c(=O)[nH]c1=O 95579824 BLBVGMYVVQPIBE-ZCNNSNEGSA-N 436.468 1.982 0 1 IDAF O=C(NCc1ccc(F)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)C1CC1 95880141 TVOQRLRHBKVHRK-SGLNWRHMSA-N 425.460 1.204 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1C(=O)c1ccc(F)cc1 100140449 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299879469 KSRYXIQQBJVDLU-GDBMZVCRSA-N 429.521 1.936 0 1 IDAF Cc1cn([C@H]2C[C@H](N3C(=O)CS[C@@H]3c3ccc4[nH]ccc4c3)[C@@H](CO)O2)c(=O)nc1O 473135792 LBQIXZSUSDXMKG-IXIUHKBRSA-N 442.497 1.661 0 1 IDAF Cn1cc(-c2nn3c(Cc4ccc(OCCN5CCOCC5)cc4)nnc3s2)cn1 1857651309 ZNNQUJPBZQCWFV-UHFFFAOYSA-N 425.518 1.888 0 1 IDAF COC(=O)[C@@H]1[C@H]2[C@](C(=O)OC)(CC[C@@H](O)[C@@]2(C)C(=O)OC)[C@H]2CC[C@H]3C[C@]21C[C@]3(C)O 2356543631 VXPYUMYVGLKCSB-XZNZEHOWSA-N 438.517 1.456 0 1 IDAF NC(=O)COc1ccc(C(=O)N[C@@H]2CN(C(=O)NCc3ccccc3)CCC[C@@H]2O)cc1 2356870229 XOQOZDOSYMYZJD-UXHICEINSA-N 440.500 1.016 0 1 IDAF CCOC[C@H](O)CNC(=O)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1 13636550 KYECSTVLBFWNQB-LJQANCHMSA-N 427.501 1.892 0 3 IDAF CN(C)CCNc1ncnc2c1ncn2[C@H]1CN(CCc2ccccc2)C[C@@H](CO)O1 61908648 WCWBSFPCGODGID-RBUKOAKNSA-N 425.537 1.234 0 3 IDAF Cc1sc2ncn(CC(=O)NC(C)C)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 2461402 VZPSCXSRYBDLMS-BETUJISGSA-N 440.591 1.958 0 1 IDAF COC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C 27999146 IXBBSGVZUPOAKN-WWNBULGVSA-N 443.585 1.133 0 1 IDAF CN(C)S(=O)(=O)Oc1c2c(c(O)c3nccnc13)C(=O)N(Cc1ccc(F)cc1)C2 35001643 JTTLHFCYBBBDEX-UHFFFAOYSA-N 432.433 1.816 0 1 IDAF COCCN1C(=O)CC[C@@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@@H]2N(C)c1ccccc13 36381564 PNNUDRSZJRIMHV-AVRDEDQJSA-N 427.457 1.024 0 1 IDAF Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1 40488564 XLLSTVYNFIRBRM-ZQYRFBGISA-N 446.467 1.125 0 1 IDAF O=C(O)c1cn(C2CC2)c2nc(N3CCC[C@H]3Cn3cc(CO)nn3)c(F)cc2c1=O 43015653 SEQYFJZVBMUEKD-ZDUSSCGKSA-N 428.424 1.322 0 1 IDAF Cn1c([C@@H]2C[C@H](F)CN2Cc2ccon2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 58582717 YWYHIDAJZXGQKF-HOCLYGCPSA-N 445.426 1.828 0 1 IDAF COCCN1C(=O)CC[C@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@@H]2N(C)c1ccccc13 72142672 PNNUDRSZJRIMHV-PGRDOPGGSA-N 427.457 1.024 0 1 IDAF CC[C@@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82235405 CPBJYRIUHKJTFE-QMMLZNLJSA-N 444.576 1.969 0 1 IDAF CCOC(=O)N1CCC(/N=c2/c(O)c(O)/c2=N/CCCN(C)Cc2ccccc2)CC1 102874734 LYFBTQVWIIBJEY-WJFDJXNHSA-N 428.533 1.918 0 1 IDAF aggregator N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[C@@H]3CCCCO3)CS[C@H]12)c1ccccc1 169319002 LTOSEOZTFKALSI-QCBUCWTNSA-N 431.514 1.384 0 1 IDAF CSCO[C@]1(C)CO[C@](C)(CC(=O)NC[C@@H]2C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O2)C1 169365078 MGWWHJRTEXYWAI-UQOODKLHSA-N 439.534 1.080 0 1 IDAF Cc1cnc(CNC(=O)[C@@H]2C[C@H](N)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)s1 205047798 ANECHIRELVVHDW-LRDDRELGSA-N 441.517 1.583 0 1 IDAF C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 255252508 OFRQPIDILSGNKE-RVXMFOMLSA-N 432.513 1.507 0 1 IDAF O=S(=O)(NCc1nc2cncc(Br)c2[nH]1)c1ccc2c(c1)OCCO2 586941672 MEYTZBRYMAHHDH-UHFFFAOYSA-N 425.264 1.970 0 1 IDAF COc1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956612 FCJNGTXRBPCATC-UHFFFAOYSA-N 431.470 1.881 0 1 IDAF COC(=O)c1ccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2c1 587185045 ICCTZZIRXWSBSK-UHFFFAOYSA-N 426.170 1.902 0 1 IDAF O=C1[C@@H]2Cc3nc[nH]c3[C@@]3(CCNc4cccc(Br)c43)N2C(=O)[C@@H]2CCCN12 963204995 MVSICBOMKCWDHW-AVYPCKFXSA-N 442.317 1.989 0 1 IDAF C[C@@]1(Cn2cccn2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963667956 QDHNLVPWCISRJB-AWRGLXIESA-N 434.496 1.912 0 1 IDAF CNc1cc(=Nc2cccn(-c3ccc(F)cn3)c2=O)[nH]n2c(C(=O)NC3CC3)cnc12 1857604256 UXPCBBQMRQWAHP-UHFFFAOYSA-N 434.435 1.514 0 1 IDAF COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1 1857614684 HBFALEBDZRZUTP-UHFFFAOYSA-N 438.955 1.470 0 1 IDAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NC[C@@H]2COc3ccccc3O2)C1 6577884 OGYKUVRWKQCIGK-IAGOWNOFSA-N 448.545 1.394 0 3 IDAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H]([C@@H](C)CO)O4 31413762 XTJUCYLBEQGXJE-MDLFCHQKSA-N 428.437 1.860 0 1 IDAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 95885010 IIKOQMGXYZDMSN-MKSNKDDYSA-N 435.477 1.083 0 1 IDAF COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O 257494861 NNXFUYOQDUBSHH-UKRBGXACSA-N 430.409 1.381 0 1 IDAF endogenous,in-man CC1(C)O[C@@H]2[C@@H](COC(=O)Cc3ccccc3F)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 473112646 CZZBLMFWKSRQFP-AEVYOOLXSA-N 443.435 1.751 0 1 IDAF CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(S(C)(=O)=O)cc3)nn2)CC1 1857541360 FLOIKHNXXCXSOB-UHFFFAOYSA-N 435.506 1.364 0 1 IDAF CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N(C)C 1857620017 WKIHAMOWKUWEJO-ULQDDVLXSA-N 440.585 1.756 0 1 IDAF O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)cc1)C(=O)O)C(=O)O 1857652880 CKNIHKIYCHYOOG-STQMWFEESA-N 427.385 1.005 0 1 IDAF CN(c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCNC(=O)C3)n2c1)S(C)(=O)=O 1857657017 TTXWOSGSBLVDAQ-UHFFFAOYSA-N 447.948 1.982 0 1 IDAF CC=CC=CC=CC(=O)N(C)[C@H](C(=O)N(C)[C@H](C)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C 2356315812 LURDYVWDDDIINW-GGPKGHCWSA-N 432.565 1.481 0 1 IDAF CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@@]2(O)CO 2356405694 BKKCPVJHKOCEPK-MVWVFHAYSA-N 440.489 1.617 0 1 IDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ccc(F)cc4)[C@@H](O)[C@H]3O2)cc1 2356421989 BKDIXJYYROZDDX-OSGAQNHASA-N 444.503 1.916 0 1 IDAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@@H]3[C@H](O)C(=O)[C@@H]12 2356580602 UDDBQHDQODRIRM-FGDNLPMJSA-N 435.561 1.955 0 1 IDAF COC(=O)[C@H](OC(=O)C=Cc1ccc(O)c(OC)c1)[C@](O)(Cc1ccc(O)cc1)C(=O)O 2356586680 KDWKKKZBMJVTQY-SIKLNZKXSA-N 446.408 1.263 0 1 IDAF O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1 206063850 CFCGWUVODQEKQN-HLIPFELVSA-N 430.302 1.584 0 3 IDAF O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(Cl)cc1)C(=O)O)C(=O)O 40954991 WXQQOZABOOIEOS-GJZGRUSLSA-N 443.884 1.670 0 1 IDAF N[C@]1(CCn2ccc(=O)[nH]c2=O)OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1 72173080 FNPJRAVBUBWTQD-XMMPIXPASA-N 449.463 1.784 0 1 IDAF CC(=O)O[C@H]1C(COC(=O)c2ccccc2)=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 85881193 DNKKICSBPVSNIP-MHTWAQMVSA-N 448.424 1.510 0 1 IDAF endogenous,in-man CCCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCOCC1 95881309 MZTAXRZXNWZKTQ-YXPKMTABSA-N 437.540 1.748 0 1 IDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCC1CC1 95886521 KWQDURMLURWIFI-WCIQWLHISA-N 435.496 1.883 0 1 IDAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 95892513 IGILAAGUOSPXCV-YJLNNSPDSA-N 440.456 1.673 0 1 IDAF COc1ccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccccn3)O[C@H]2CO)cc1 95908018 GEVYJHFWGQLEQA-AQNXPRMDSA-N 428.489 1.827 0 1 IDAF COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3c(F)cc(F)cc3F)C2)nc(C)c1F 96173854 HSJXPRRTZVPZMV-OVWNDWIMSA-N 438.385 1.678 0 1 IDAF COc1ccc([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1 110684466 TYPCDWZKHSXFOG-PMACEKPBSA-N 442.468 1.581 0 1 IDAF C[C@H]1C(=O)N2c3ccccc3[C@@]34C[C@H]5C(=O)N(CN1[C@H]23)[C@@H](O4)c1nc2ccccc2c(=O)n15 1772596884 QWWBXBCMNXTPTL-CBZVYWDSSA-N 441.447 1.442 0 1 IDAF Cn1c(CO)c(Cc2ccc(-n3cccn3)cc2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c1=O 1857757512 UWFVTSBQEDKWPA-UNMCSNQZSA-N 436.512 1.687 0 1 IDAF CO[C@H]1[C@H](C)[C@@]2(O)CC(=O)O[C@H]3C[C@H]4[C@@H](C)C[C@@H](O)C(=O)[C@@]4(C)[C@@H]([C@H]1OC(C)=O)[C@@]32C 2356752131 FPWKUSDUEHCAJW-ZOKGUWJESA-N 438.517 1.248 0 1 IDAF Cc1cnc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cn1 22875129 NNODTJWTZJJMFX-UHFFFAOYSA-N 425.625 1.439 0 1 IDAF O=C(c1cccs1)N1CCN2C(=O)[C@@H]3C[C@@H](SCc4ccco4)CN3C(=O)[C@@H]2C1 25416529 YFMQKZRTOSFLCP-PMPSAXMXSA-N 431.539 1.911 0 1 IDAF biogenic COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4cn[nH]n4)OC(=O)[C@H]3CC[C@]21C 40406785 WEHYIFKRVMCWNG-MPZWKKTFSA-N 433.461 1.525 0 1 IDAF CC(=O)OCC(=O)[C@@]1(O)[C@](C)(O)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C 40440250 BGBSKYMNVNLVEI-JQWAOMJDSA-N 432.513 1.489 0 1 IDAF COc1cc2nc(N3CCN(C(=O)[C@H]4Cc5ccccc5CN4)CC3)nc(N)c2cc1OC 43010187 PQFALYYWIDGKOI-LJQANCHMSA-N 448.527 1.592 0 1 IDAF CCN1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO 95881313 NBHDVEBQGXPPRD-GFRNBQLOSA-N 441.503 1.497 0 1 IDAF CCC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@H]21 95887652 LJZGTTWSAOWWCB-MANSERQUSA-N 426.460 1.517 0 1 IDAF CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)N2CCC(O)(C(F)(F)F)CC2)C1 261072217 AHTMSATVFMHGNS-BETUJISGSA-N 447.483 1.892 0 1 IDAF COC(=O)c1cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2cn1 587180322 GOSLYTSJVFPIQR-UHFFFAOYSA-N 427.158 1.448 0 1 IDAF CO[C@@H](C(=O)O[C@@H](C)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc2ccccc12 1857652005 ARAUAPYQZOJCJZ-IFXJQAMLSA-N 436.468 1.906 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@H](O)[C@@H]2O1)N1CCOCC1 2356386491 KPCNPKIGGJAUKV-LFWUDYNKSA-N 444.450 1.330 0 1 IDAF CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2C(C)=C(C)[C@H](O)[C@@H]3C=C(C)CC[C@H](O)[C@@H]1O 2356510953 SEJALNVFDONJGO-GKWLGAIKSA-N 449.588 1.897 0 1 IDAF c1cc(Oc2nnnn2[C@@H]2CO[C@@H]3[C@H](NCC4CC4)CO[C@@H]32)cc(N2CCOCC2)c1 2356844563 NWNWBNSCHVZXJJ-UAFMIMERSA-N 428.493 1.009 0 1 IDAF COC(=O)[C@@H]1c2cc3c(c(O)c2CC[C@]1(O)CC(C)=O)C(=O)c1c(O)ccc(O)c1C3=O 13367638 XOAAVQINRXWIGE-MBSDFSHPSA-N 440.404 1.492 0 1 IDAF biogenic COc1ccc(F)cc1C[C@@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 28894357 FXSNNJFHADWQPZ-CYBMUJFWSA-N 440.880 1.994 0 1 IDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 36272640 WYCWBDKQPDPEEL-CNVJLJKISA-N 426.477 1.536 0 1 IDAF Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@H]4CCCN4)CC3)c2)n[nH]c(=O)c1C 45367278 ZBDIRHOICWZSET-IBGZPJMESA-N 441.507 1.153 0 1 IDAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CS(=O)(=O)CC3)cc1 84670384 NLFYWTSGSCFECR-CQSZACIVSA-N 445.545 1.981 0 1 IDAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 95885006 IIKOQMGXYZDMSN-GGXPGOJBSA-N 435.477 1.083 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@H]1CO 95904074 CWPGOTLIMKEENE-BXWFABGCSA-N 436.534 1.441 0 1 IDAF COC(=O)c1cc(Br)c2[nH]c([C@H](C)NS(=O)(=O)c3cnn(C)c3)nc2c1 586937582 GMTQVSCRNOSJOM-QMMMGPOBSA-N 442.295 1.885 0 1 IDAF N[C@@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1 1772593257 YYQCTPAAXICISH-CYBMUJFWSA-N 430.463 1.912 0 1 IDAF CSCC[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21)C(=O)N1CCC[C@H]1CO 12883691 MJRBGADEELXFRE-GDEPLPEGSA-N 449.598 1.478 0 3 IDAF biogenic CCCCNc1nc(NCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13834822 CGSPVYOBPNXHKN-WVSUBDOOSA-N 434.541 1.642 0 1 IDAF Cc1ccccc1OC[C@H]1O[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 49020926 IUTJXZOXHFVWDR-IDRAQACASA-N 427.461 1.034 0 1 IDAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccncn1 95675714 MOYKFZGAGJCWIL-QILLFSRXSA-N 433.415 1.267 0 1 IDAF O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1cc(F)ccc1F)N1CCOCC1 95881606 LANSPELNPINRAU-QPAOKJHLSA-N 445.466 1.149 0 1 IDAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 95904988 JNONLCCNEAGFBN-DFQSSKMNSA-N 433.530 1.017 0 1 IDAF CCCC[C@@H](O[P@@](=O)(CC[C@@H](N)C(=O)O)Oc1ccccc1)C(=O)NCC(=O)O 103233346 GTWJLOPTCJSWGL-MJSDIWTKSA-N 430.394 1.837 0 1 IDAF Cc1nnc(C(CO)(CO)NC(=O)c2c(C)nc3c(OCC4CCCCC4)cccn23)o1 1772571399 FIBKIYBGBWQLTH-UHFFFAOYSA-N 443.504 1.903 0 1 IDAF CN[C@H](C)C(=O)Nc1cc(-c2nn(C)c3ncnc(N)c23)cc(NC(=O)c2ccccn2)n1 1772643726 ZGUKIXKOGCMXCM-LLVKDONJSA-N 446.475 1.201 0 1 IDAF CCn1ccc2c(O)nc(-n3ncc(C(=O)N4CC(N5CCC(F)(F)C5)C4)c3C)nc21 1857616520 SJTFETQWDIKYPS-UHFFFAOYSA-N 431.447 1.816 0 1 IDAF CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CC[C@H](O)C3)[C@H](O)CC[C@@H]2[C@@]1(C)CO 2356315584 AVMUPBSDCYUUSG-UZEWKZLLSA-N 440.581 1.659 0 1 IDAF COC(=O)[C@H](O)CS[C@@H]1CCC[C@@H](C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1 2356395960 YXJPFYMQMMDSJU-JDSLSITLSA-N 426.487 1.964 0 1 IDAF COC(=O)CCC(=O)O[C@@H]1C[C@@H]2c3c(cc(OC)c4c5c(c(=O)oc34)C(=O)CC5)O[C@@H]2O1 2356398777 CAGNOTWUQAZYDJ-BQYIKHIASA-N 444.392 1.975 0 1 IDAF CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 4099085 UOLJNXIDIXAGKF-ZCNNSNEGSA-N 449.548 1.586 0 1 IDAF in-vitro CCOC(=O)CC(=O)Nc1cccn(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c1=O 13738571 FKMYFNUJCZWSIB-OAHLLOKOSA-N 433.383 1.012 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)Nc1nccs1 95887137 VRYAUKFZDYSKTM-XWTMOSNGSA-N 431.514 1.921 0 1 IDAF CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95888559 WKEVYQHNGJGARI-HHXXYDBFSA-N 432.473 1.907 0 1 IDAF N[C@@H](Cc1cc([125I])c(O)c([125I])c1)C(=O)O 100521578 NYPYHUZRZVSYKL-CQGJRLFOSA-N 428.984 1.556 0 1 IDAF in-man COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N3CC(C)(O)C3)c2n1 169704227 OKICNWNFGLYZRW-MRXNPFEDSA-N 426.452 1.820 0 1 IDAF CCCC(=O)[C@@H]1C(=O)[C@@H](C[C@@H]2C(=O)[C@@H](C(=O)CC)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O 169719658 DHDKERNIQKEWLF-CZPYZCIJSA-N 446.496 1.684 0 1 IDAF C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN(C)S(=O)(=O)c1cc(Br)cnc1N 251928361 VCKPWHXCPDTAQR-NTZNESFSSA-N 433.372 1.988 0 1 IDAF COC(=O)[C@@H]1C[C@]23[C@H]4[C@@H]5C[C@@H](O)[C@@]2(COC(C)=O)[C@H](CC[C@H]2CC[C@H]1[C@@]23O)CN4C[C@H]5C 255210543 FUYWTDCXDGJPBB-AABFBDKVSA-N 447.572 1.597 0 1 IDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N(C)C)n(C)c(=O)n(C)c2=O)N1 587756695 DZBNWACCGFAVQL-VFZGTOFNSA-N 425.302 1.675 0 1 IDAF COc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2[C@H]1O 2356289543 XCXSIFHATKOLSA-FOJUDVCRSA-N 444.503 1.916 0 1 IDAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2Cc2ccccc2)N1C 2356301014 RAUDFLAOLUWBSW-ADYITMSISA-N 428.577 1.477 0 1 IDAF CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCN(c2ccccn2)CC1 20531893 FEASVURUCZRVBQ-UHFFFAOYSA-N 428.489 1.595 0 1 IDAF CCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)c1nccc2ccccc12 27330381 QXMOZKBLCRFIAZ-MSOLQXFVSA-N 426.517 1.979 0 1 IDAF CC(C)C[C@H](C[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](N)C(=O)O 27890209 VOENIXXZJQNKKG-BZUAXINKSA-N 431.426 1.080 0 1 IDAF Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](C(=O)N(C)C)[C@@H](O)[C@H]1O 40407914 ASXINKHQNHEIHN-NRTGNBEESA-N 446.895 1.108 0 1 IDAF O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2nccs2)CC1 73196155 DCRRXOMXZKWYTE-UHFFFAOYSA-N 438.560 1.165 0 1 IDAF 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427.346 1.727 0 1 IDAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 95899723 ZFDFGLUEXPMDPX-VARILPKDSA-N 444.528 1.962 0 1 IDAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)COc3ccc(F)cc32)CC1 101441286 SJSFQILVEIYOOO-FZNQNYSPSA-N 441.525 1.554 0 1 IDAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2cccc(O)c2)c2ccccc21 148452334 DDUIMEFVAZXMDV-LIRRHRJNSA-N 436.472 1.524 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@H](CCN2C(=O)CN(C)C)Oc2cccc(c2)/C=C\NC1=O 238732296 AMXAWKPSMWQEDY-ZNBJJHKDSA-N 428.533 1.228 0 1 IDAF CNS(=O)(=O)N1CCC(c2nc3cc(C(=O)OC)cc(Br)c3[nH]2)CC1 586955429 XUGQANZQSVNUJW-UHFFFAOYSA-N 431.312 1.756 0 1 IDAF N[C@H]1CC[C@H](S(=O)(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1 653849270 GDKZBXGJKICJEC-QOFQOLBTSA-N 446.573 1.506 0 1 IDAF Cn1cccc1CN1CCc2sccc2[C@@]12C=C(CO)O[C@@H](CN1CCOCC1)C2=O 962398240 MKDYFBLGPFAQPC-NZQKXSOJSA-N 443.569 1.517 0 1 IDAF COc1cc2c(cc1OC)[C@@]1(CN=CNC1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963774259 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CCCCNc1nc2c(SCc3ccccc3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13607475 JGBLILCADHTVEA-WVSUBDOOSA-N 445.545 1.942 0 1 IDAF Cc1c(-c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc2ncnn12 14947669 UMLXKOANDOSNDX-YYWHXJBOSA-N 438.507 1.774 0 1 IDAF C[C@H]1C(COc2ccc3occ(CN(C)C)c(=O)c3c2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 26495759 ACMGLTCQZJOTJA-PLTQMLKJSA-N 442.468 1.430 0 1 IDAF CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(N)=O 251745267 GNHVPYLBVPZWJZ-QAETUUGQSA-N 440.585 1.933 0 1 IDAF OC[C@H]1C[C@@H](Nc2nc(NC3CC3)nc(O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O 263620447 FXWUDZUPMZEZQL-NRXFTUCASA-N 429.502 1.548 0 1 IDAF in-vitro CC(=O)OCCCc1cnc2c(c1)c(N)c(C(=O)NCc1ccc(F)cc1F)c(=O)n2O 1772625203 BWDFQTXMXJEFFG-UHFFFAOYSA-N 446.410 1.920 0 1 IDAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3cccs3)C2)C(=O)N1Cc1cccc(Cl)c1 2356291511 WQGGOPSXNPBNOO-WMZOPIPTSA-N 431.945 1.960 0 1 IDAF C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@H]2[C@@H]1O 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436.921 1.500 0 1 IDAF CC(=O)N[C@H](C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1CCC[C@H](C(N)=O)C1)C(C)C 28702233 HXQTVQIOHAHXKA-UFYCRDLUSA-N 436.597 1.716 0 1 IDAF O=C1NC[C@H](c2cccnc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 28827319 GGUVJLLXBQWSCH-SJLPKXTDSA-N 449.515 1.529 0 1 IDAF CC1(C)N=C(N)N=C(N)N1c1ccc(-c2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)cc1 29416129 REDOPWDKPHWBFP-UHFFFAOYSA-N 432.536 1.725 0 1 IDAF COc1cc2nc(N3CCCN(C)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82131064 DNBCRJCVWUUMHN-MRXNPFEDSA-N 428.537 1.870 0 1 IDAF CCOCCC(=O)Nc1c2n(c(=O)n(CC(=O)OC)c1=O)C[C@H](CC1CCCCC1)N2 82210884 YXRCWKGIRZEDGY-HNNXBMFYSA-N 436.509 1.313 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1 95900265 VPKMSVVJWJDGNW-FDGCKHTNSA-N 447.532 1.898 0 1 IDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2 95901720 MRLAOALNSBFOMY-VSCJKUSUSA-N 431.533 1.584 0 1 IDAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccncn1 95907199 FGSBDXCXVONGMI-QILLFSRXSA-N 435.431 1.491 0 1 IDAF NC(=O)c1nnc2n1C[C@H](Br)[C@H](Br)Cc1cc(O)cc(O)c1-2 117693249 LRAINUKPIFTKSN-SFYZADRCSA-N 432.072 1.538 0 1 IDAF CN[C@@H](C)C(=O)N[C@H]1CS(=O)(=O)c2ccccc2N(CCCCc2ccccc2)C1=O 144188394 RVYZVHZENJHUGW-HKUYNNGSSA-N 443.569 1.923 0 1 IDAF CN(CC(=O)Nc1ccccc1Cl)C[C@@H](O)Cn1c(=O)c2ccccc2n(C)c1=O 169329586 HHVIXRQWWHBALQ-CQSZACIVSA-N 430.892 1.285 0 1 IDAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=C[C@@H]4C(Cl)=CN[C@@H]4N=C3)CC1)C2 261150048 ORBPEPRDUUNUKH-QAPCUYQASA-N 428.924 1.748 0 1 IDAF CC1(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C(=O)O)OC(=O)[C@H]5O[C@]543)[C@@]2(C)[C@@H](O)C[C@H]1O 299873055 GRWNQQFCIXHAHI-IZVLQVCFSA-N 436.501 1.304 0 1 IDAF NS(=O)(=O)c1cccc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c12 586954933 IYTXZQNJCKYTLC-UHFFFAOYSA-N 426.907 1.925 0 1 IDAF CS(=O)(=O)c1ccc(-c2ccc3ncc(S(=O)(=O)NC[C@@H]4CCCO4)n3n2)cc1 1857646395 NWFYNWCEVWAEEJ-AWEZNQCLSA-N 436.515 1.257 0 1 IDAF O=S(=O)(c1cccc(-c2nn3c(-c4ccncc4)nnc3s2)c1)N1CCOCC1 3279991 MLUMIBIYDOVINZ-UHFFFAOYSA-N 428.499 1.936 0 3 IDAF COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)cc1OC 9226828 HHFHUKOKAURCIZ-UHFFFAOYSA-N 440.416 1.497 0 3 IDAF O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO 206063624 CFCGWUVODQEKQN-FUHIMQAGSA-N 430.302 1.584 0 3 IDAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)[C@H](O)[C@H](O)C(C)(C)O4 13436901 XMGJLGOKKNELQY-FKVPHHQGSA-N 444.436 1.493 0 1 IDAF biogenic CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(O)c1 14952754 DAHIJBJEYSTNMR-SFHVURJKSA-N 433.486 1.239 0 1 IDAF CCC[C@@]1(C(=O)OC)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 20150514 YITHMDNOIAFBJL-QNFHRHJVSA-N 434.489 1.690 0 1 IDAF O[C@@H]1[C@@H](CSc2ccccc2F)O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O 38452089 XFBWHONCPLPUJK-AUFSPBJRSA-N 447.492 1.578 0 1 IDAF CCN(CC)C(=S)SC[C@H]1O[C@@H](O)[C@H](O)[C@@H](SC(=S)N(CC)CC)[C@@H]1O 38561740 JLVVZOYPULIYCQ-XGFWRYKXSA-N 442.694 1.514 0 1 IDAF COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 59737510 HCWDWJFVGNXGNS-KBGBSTJCSA-N 446.408 1.086 0 1 IDAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C1 82193622 YEJFJUGXVGNWBI-SVFBPWRDSA-N 437.500 1.014 0 1 IDAF CCS(=O)(=O)N1C[C@@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 101872482 QJBMWYSIOKDFMJ-BLLLJJGKSA-N 430.939 1.385 0 1 IDAF C[C@H](O)c1cc(-c2nc3c(N4CCOC[C@@H]4C)nc(N4CCOCC4)nc3[nH]2)ccn1 146289970 BEYGUGXOWUDVRK-KBPBESRZSA-N 425.493 1.530 0 1 IDAF CNc1ncc2cc(-c3ccc(-n4ccn(C)c4=O)cc3Cl)c(=O)n(CCCN)c2n1 653869577 XUTAQMUENAMFHY-UHFFFAOYSA-N 439.907 1.992 0 1 IDAF C[C@H](CO)NC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772608788 GLZQZZZNKWIUSA-IIDMSEBBSA-N 431.512 1.940 0 1 IDAF CNc1cc(=Nc2cccn(-c3ccccn3)c2=O)[nH]n2c(C(=O)NC3CCC3)cnc12 1857540020 JRIPOPFVEBKVOP-UHFFFAOYSA-N 430.472 1.765 0 1 IDAF CC=C(C)C(=O)O[C@H]1C[C@](C)(O)[C@@]2(O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356535993 MQNMSVWAHXTXJT-IRNNPGBSSA-N 436.457 1.577 0 1 IDAF COc1cccc(SCc2noc(C(=O)NCCN(C)C)c2C(=O)NCCN(C)C)c1 12476797 NVACTRNMJRMLFB-UHFFFAOYSA-N 449.577 1.558 0 3 IDAF CN(C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O 26267412 DUCKBKPGQGRFPF-JZWVFAODSA-N 449.555 1.775 0 1 IDAF Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CN[C@H](CC(C)C)C(=O)NCC(=O)O)cc1 28090885 MQRSVBMXIBELOP-SJLPKXTDSA-N 425.551 1.353 0 1 IDAF CCOP(=O)(OCC)[C@@H]1C[C@H](n2cc(Cn3cnc4c(N)ncnc43)nn2)ON1C 73199192 UGSXPFYVEMIEGK-CHWSQXEVSA-N 437.401 1.406 0 1 IDAF C[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCN(CCN)CCO 82082900 SHVOANBVTUSNQN-CYBMUJFWSA-N 440.953 1.378 0 1 IDAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(S(C)(=O)=O)C[C@H]1C 95688543 KEAMYVMGHPITQJ-PJIJBLCYSA-N 441.550 1.411 0 1 IDAF O=C(NCc1ccc(F)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1ccncc1 95880945 NAGICHIZJBKNOI-ZXMXYHOLSA-N 448.498 1.863 0 1 IDAF CCNC(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175565 UVEADRQOPYUGQS-UHFFFAOYSA-N 445.487 1.973 0 1 IDAF COC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1cnc(C)cn1 114685500 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Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 40892697 NREBQIDSCKLEFF-UHFFFAOYSA-N 432.424 1.837 0 1 IDAF COC[C@@]1(C)O[C@](C)(n2c(Br)nc3c(=O)[nH]c(N)nc32)C(C)(C)[C@@]1(C)O 95535477 CUKDYYABEINYON-OAGGEKHMSA-N 430.303 1.350 0 1 IDAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95717244 AATJBSCTRZIUKT-SXGZJXTBSA-N 448.545 1.391 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1C(=O)c1ccccn1 95881630 RQFILIGFJPUTQD-BJDKTJBDSA-N 448.523 1.749 0 1 IDAF Cn1c(O[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc(-c2ccncn2)cc1=O 146517776 QXIKEWKKRZMKMZ-OAHLLOKOSA-N 427.486 1.469 0 1 IDAF Cc1ccc([C@@H](CO)Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1 205038993 ZYPDEECPUJKYIU-MVMZHWFQSA-N 434.460 1.333 0 1 IDAF NCCCNCCCN(O)CCCN(O)CCCCNC(=O)Cc1cc2ccccc2[nH]1 238745018 CZJMYABQLCSTPV-UHFFFAOYSA-N 448.612 1.708 0 1 IDAF COC(=O)N[C@H](C(=O)N1CCN(c2nc(Cl)ncc2Br)CC1)C(C)C 1772585616 CWILIZPMLKHDKP-NSHDSACASA-N 434.722 1.922 0 1 IDAF Cc1c(C(=O)N2CCC([C@@](C)(O)C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857594184 CNYGQWRJIVBBBN-GOSISDBHSA-N 438.410 1.682 0 1 IDAF CC(C)(C)OC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C 4906396 AXEHVUNFEKLLKX-STQMWFEESA-N 431.530 1.397 0 3 IDAF CC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H](C(=O)NCCCC(=O)O)C1 13602922 RFEHMWSZTYBLSD-JKSUJKDBSA-N 442.557 1.228 0 1 IDAF c1ccc(CN[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3ccnc3)cc2)nc1 25420314 RWBQZOCDUHYZLP-ANULTFPQSA-N 446.471 1.543 0 1 IDAF biogenic Nc1ccccc1S(=O)(=O)N1C[C@H](n2cc(F)c(=O)[nH]c2=O)OCc2ccccc21 29128510 QLJPYESANPLGEX-QGZVFWFLSA-N 432.433 1.182 0 1 IDAF Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)CN5CCOCC5)C[C@@H]34)cc2)c1 95795872 LDLQNQJHOVKHTI-JCYRPKCISA-N 449.551 1.492 0 1 IDAF O=C(NCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1ccccn1 95879879 ACMDKOUMUOTTJK-ZXMXYHOLSA-N 430.508 1.724 0 1 IDAF O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(F)cc1 95905979 OJKPHETYUXGHNN-UEXGIBASSA-N 444.459 1.899 0 1 IDAF CC(C)C[C@H](NC(=O)[C@@H]1O[C@@H]1C(=O)O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 96941650 UIUFIRMBJPXIHM-FJIDUMEYSA-N 432.473 1.104 0 1 IDAF COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]3C2)n1 116828189 GGOWMOYRLLGQCT-OKILXGFUSA-N 439.451 1.422 0 1 IDAF O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1CN(S(=O)(=O)C1CC1)C2 195374636 VSABHOMWLCTRLB-YVEFUNNKSA-N 442.950 1.528 0 1 IDAF CC1=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C(C)[C@H]1C(=O)NC[C@H](O)CN1CCOCC1 207685356 XWPFYHDOZULRTD-HSZQNWTCSA-N 442.491 1.335 0 1 IDAF in-vitro O=C(O)Cc1cc2c(O)nc(O)nc2nc1-c1ccn(S(=O)(=O)c2ccccc2)c1 587562429 ABGKDNFMOYEFQR-UHFFFAOYSA-N 426.410 1.769 0 1 IDAF CS(=O)(=O)c1ccc(OC[C@@]2(CNC(=O)Nc3cccnc3)C[C@H](O)[C@H](O)C2)cc1 2356661292 WNJGSNIAWSOTCM-OPVJXMOQSA-N 435.502 1.188 0 1 IDAF Cc1cc(Cl)c(O)c2c(=O)c3cc(Cl)n([C@@H]4C=C(CO)[C@H](O)[C@@H](O)[C@H]4O)c3oc12 2356691637 QZDFKKWMBPFPOS-NGDYIBGOSA-N 442.251 1.625 0 1 IDAF CCC(=O)CC[C@@]12CO[C@@]34C(=O)CC[C@H]1CN(C)C[C@@]23C[C@H](C(=O)OC)[C@H]4CC(=O)OC 2356859408 SUIPXCJDNMFYTQ-UICWADRZSA-N 449.544 1.784 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccncc1 61946311 NJZPXWDDBMYIMJ-OPYAIIAOSA-N 430.553 1.330 0 3 IDAF C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O 13761331 ZMQRJWIYMXZORG-OTDYWMAFSA-N 430.390 1.055 0 1 IDAF in-man Cc1c(OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)ccc2c3c(c(=O)oc12)CCC3 15955937 LSYQLRVEPUYRLI-LJQANCHMSA-N 430.457 1.311 0 1 IDAF biogenic COc1ccc2c(c1)[C@@H](CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(N)=O)C(C)C)CC2=O 26261675 BYDXEFNLFKGVOZ-CFCCAZDESA-N 431.533 1.912 0 1 IDAF CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCCCN2CCCC2)cs1 82071147 FEXVRQOKBMZWAF-OAHLLOKOSA-N 441.623 1.233 0 1 IDAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95727026 LSNBZWFNDZRHDQ-GOQWRMHNSA-N 446.591 1.380 0 1 IDAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1CC1CC1 95879119 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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]1CNC 2356389074 FZHYPZGOBRHCLH-FOPCNLHKSA-N 446.592 1.781 0 1 IDAF COc1ccc(-c2coc3cc(O[C@@H]4C[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)cc1 2356594456 AHVGRDMMMLZUJT-YXFZBFLJSA-N 444.436 1.017 0 1 IDAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1[C@@H](O)C(=O)[C@H]1[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]12 2356682205 HAKMHCYHCYXDLW-VOCXZBIXSA-N 435.561 1.955 0 1 IDAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](NCc4c(C)noc4C)[C@@H]3O)c2cc1OC 2356708425 PKBWPEVSMJIZMJ-SYAJIYQZSA-N 430.461 1.474 0 1 IDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 8692634 NDIPFGQEQGJMQI-VZJWBNGJSA-N 443.525 1.607 0 1 IDAF O=C(N[C@@H]1CO[C@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@@H]21)c1ccco1 36365130 NWGYVLHECRMROS-JFRXWTBNSA-N 449.427 1.381 0 1 IDAF biogenic COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccoc4)CC3)nc2c(F)c1OC 210838468 XBZGOZKDNTXTEY-CQSZACIVSA-N 444.467 1.700 0 1 IDAF 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445.589 1.845 0 1 IDAF COc1cccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NC(=O)NC4CCCCC4)CO[C@H]32)c1 25418533 KKEAPVPAKAOVSO-MANSERQUSA-N 428.493 1.688 0 1 IDAF biogenic O=C(CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NCCO 28818270 VUKPNWLGSLOHIF-CQSZACIVSA-N 446.916 1.679 0 1 IDAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@H](CO)O2)cc1 95906385 XWVKCTKPCBSRBM-RLLQIKCJSA-N 440.562 1.115 0 1 IDAF CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](O)c1ccccc1)C(=O)OC 96914833 CWOGOZGTBWESNI-BWUHRYBWSA-N 449.592 1.885 0 1 IDAF O=C1N=c2ccc(S(=O)(=O)NCc3ccccn3)cc2=C1NNc1ccccc1Cl 200778010 KVIMWBINOSMTKT-UHFFFAOYSA-N 441.900 1.098 0 1 IDAF O=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1)N1CCC[C@H]1CO 299829336 LSPWMZYUMSQQRQ-VUTAGKHMSA-N 436.508 1.734 0 1 IDAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2C[C@H](NS(C)(=O)=O)C[C@@H]2C(=O)N3)cc1 2356321888 CQLOHGRWYAFZLO-OXQOHEQNSA-N 441.509 1.950 0 1 IDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCN)OCO3 3794760 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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)O 13581414 TUXLEAJGNKFQRS-JHVJFLLYSA-N 439.512 1.422 0 1 IDAF CC(=O)O[C@H]1C2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@]12O[C@@H](C)CC[C@H]2OC(C)=O 14770963 FHJLYQODAHDGIV-ANQNHBMVSA-N 436.413 1.059 0 1 IDAF biogenic CCN(CCOCCOCCN)Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O 49109449 QUNBFTFHQOVKPH-UHFFFAOYSA-N 444.580 1.751 0 1 IDAF COc1cc(N2CCOCC2)cn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 64526910 YLCZIGRLLGSSOZ-UHFFFAOYSA-N 428.420 1.314 0 1 IDAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCC(F)(F)CC3)CC2)cc1 84730349 XMNBZHULQOIYJP-UHFFFAOYSA-N 442.488 1.969 0 1 IDAF CCCN1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCOC 95879501 KWWJDNNDYJXNHB-GUGJDKNPSA-N 443.519 1.791 0 1 IDAF CN(CC(=O)Nc1ccc(Cl)cc1)C[C@H](O)Cn1c(=O)c2ccccc2n(C)c1=O 169330121 LAWUCJJVOMZOSG-INIZCTEOSA-N 430.892 1.285 0 1 IDAF CN1CCC(CNC(=O)c2ccc3ccc(N4CCN(S(C)(=O)=O)CC4)n3c2)CC1 1772623800 YMLJOICGUGCICE-UHFFFAOYSA-N 433.578 1.093 0 1 IDAF C[C@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 2954156 OYVZPLIOAXICIF-FUHWJXTLSA-N 429.583 1.477 0 3 IDAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 763356 UNJXHDXZFUDQGI-MJGOQNOKSA-N 444.532 1.811 0 1 IDAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@@H](C)O 4612070 FTAGNRKFGFLJEF-QMMLZNLJSA-N 426.513 1.921 0 1 IDAF Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)C2CCCCC2)c(N)c1=O 13489221 UUJINLCQAWPDGL-UHFFFAOYSA-N 447.561 1.447 0 1 IDAF CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NC[C@@H](O)CO)cc3)cncc2s1 13864431 KPVZKFZUHBUISH-BTKRWWFXSA-N 427.482 1.931 0 1 IDAF CCCc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1 28572397 QHDBLNJCQRQDEV-PFKOEMKTSA-N 427.497 1.890 0 1 IDAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)O 36216317 CQWPAUCCWVZJGU-UXHICEINSA-N 425.485 1.033 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1 95899489 FXINGHTZOQSVHK-UPSSIMKTSA-N 448.516 1.199 0 1 IDAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccn3)O[C@@H](CO)[C@H]1O2 95900513 CLWRRFDHWRUPJJ-IRLNJFMJSA-N 441.484 1.367 0 1 IDAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CCCC1 95903539 VYEFAAIATQQIRN-WDSOQIARSA-N 428.526 1.709 0 1 IDAF COC(=O)[C@@H]1[C@H]2C(=O)O[C@@H]3[C@H]2C[C@@H]1[C@H]3OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F 195421186 KKLDIHDNZXKKQK-DVPHOPRMSA-N 428.359 1.983 0 1 IDAF O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)NCc1nc(=O)c2c([nH]1)CCOC2 208829311 HNYALLOQJOASHW-UHFFFAOYSA-N 444.919 1.707 0 1 IDAF COc1cc(OC)c2c(=O)cc(-c3ccc(O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)c3)oc2c1 238757517 DHRIZUTVXJEWCC-FDFHNCONSA-N 446.408 1.002 0 1 IDAF CC(C)=CC(=O)N[C@@H]1CCN(C(=O)C=C(C)C)[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O 2356578115 GBNBWNBIEJSBOT-KNKQGSTJSA-N 440.544 1.217 0 1 IDAF CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@@]12C 61949419 WVBKQYLUOVPLKV-KKGGWDDYSA-N 428.485 1.538 0 3 IDAF Cc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)sc2n1 253995113 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O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NCc3ccc(OC(F)(F)F)cc3)CN21)NC1CC1 2356809645 ARTLHHTUPSYQJO-NUJGCVRESA-N 440.466 1.675 0 1 IDAF C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 777306 FKPFBXHQBMEOAJ-LAUBAEHRSA-N 442.560 1.867 0 1 IDAF O=C(Cn1c(=O)n(C[C@@H]2CCCO2)c(=O)c2ccccc21)Nc1ccc2c(c1)OCCO2 2467795 HRMZHFNUFDOJDZ-INIZCTEOSA-N 437.452 1.752 0 1 IDAF Nc1nc2ccc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 17106168 NTXFUSSIFLLBCE-KRWDZBQOSA-N 438.440 1.338 0 1 IDAF N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)NCC(=O)O)C1C2CC3CC(C2)CC1C3 40566739 CITKUEINSZUFSN-CHURGFCFSA-N 429.517 1.020 0 1 IDAF CCc1ccc(Cc2cc([C@@H]3OC4(CS(=O)(=O)C4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1 49070308 OTIGLNIGQTXKNW-CZYKHXBRSA-N 432.538 1.469 0 1 IDAF Cn1cc([C@H]2C=NC=N2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O 49794074 CSAUVQDMXRETMK-MRXNPFEDSA-N 434.460 1.446 0 1 IDAF CC[C@H](C)[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO 82065619 SNZYLJZLUWLAKL-CUWPLCDZSA-N 432.565 1.037 0 1 IDAF NCCN(CCO)CCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82072616 DKOJNXNRPXKBOU-GOSISDBHSA-N 432.546 1.211 0 1 IDAF CC(=O)O[C@H]1C=C(COC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 85881201 DNKKICSBPVSNIP-BQJUDKOJSA-N 448.424 1.510 0 1 IDAF in-man C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(O)cc1 95818372 QPXXSBPXMIWUTR-JBYIUTFZSA-N 445.564 1.640 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCOCC1 95885216 YFXNQPQEIIZQIH-MXEMCNAFSA-N 438.952 1.698 0 1 IDAF CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)CC5CC5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 95900186 UJBMHCLCDUZLRI-ISYUWZRGSA-N 443.544 1.584 0 1 IDAF CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccn3)O[C@@H](CO)[C@H]1O2 95901934 JZVGIVMTJSWJDH-DOSUHQCWSA-N 447.513 1.154 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)Cc3ccccn3)O[C@H]2CO)cc1 95905675 GWKFRHXVKPHPFG-GIVPXCGWSA-N 447.557 1.326 0 1 IDAF O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 95906122 ZWAFIMYTTPUBSA-HSALFYBXSA-N 430.480 2.000 0 1 IDAF Cn1cc(-c2cc3c(O)c(C(=O)NCCC(=O)O)ncc3n(Cc3ccccc3)c2=O)cn1 169711036 HGHDHCUDFCZCMV-UHFFFAOYSA-N 447.451 1.755 0 1 IDAF Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)n[nH]1 618006318 NWWPCWHBUCMLFG-UHFFFAOYSA-N 433.424 1.610 0 1 IDAF NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(F)cc2)cc1 1857548734 MDNGVNGUCZXHHC-UHFFFAOYSA-N 430.461 1.798 0 1 IDAF Cc1c(C(=O)N2C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)cnn1-c1nc(=O)c2cccn2[nH]1 1857599543 UGTQEDUNGITFRS-BBRMVZONSA-N 439.476 1.208 0 1 IDAF C[C@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O 2356562247 REGBMADJTTZONK-SBJFKYEJSA-N 448.465 1.129 0 1 IDAF CCOC(=O)Cc1csc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)n1 13131949 UQISEIMHWNPEJV-NSHDSACASA-N 427.508 1.011 0 3 IDAF Cc1c(C(=O)NCCN2CCCC2)sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c12 2477417 CIUUDFSFGKXPFF-HNNXBMFYSA-N 445.589 1.993 0 1 IDAF C[C@H]1CCC[C@H](NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1C 4165231 DUBQOIFSALCGIN-FCEWJHQRSA-N 438.546 1.805 0 1 IDAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 14813807 NUFNGCDVYZKSKE-HXIZLBOASA-N 446.408 1.086 0 1 IDAF endogenous,in-man CSC[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15969720 NOYPLWXKHCPAQM-IAGOWNOFSA-N 427.482 1.406 0 1 IDAF biogenic O=C(O)[C@H](CCc1ccccc1)N[C@H]1Cc2ccccc2[C@@H]2COC[C@H](C(=O)O)N2C1=O 27655057 MONULKJBDUZWNA-XSDIEEQYSA-N 438.480 1.640 0 1 IDAF Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccc4nsnc34)CC2)n1 73142366 YGZQGMKRWFLTBK-UHFFFAOYSA-N 446.558 1.412 0 1 IDAF O=C(CN1CCN(Cc2cccc(F)c2)CC1)Nc1ccc2c(c1)CCc1n[nH]c(=O)n1-2 84705085 YJMRXYVIEWCPLI-UHFFFAOYSA-N 436.491 1.555 0 1 IDAF COCC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95731785 SBYAEQQHLNEWQQ-ZOWXZIJZSA-N 444.326 1.169 0 1 IDAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccncn1 95907203 FGSBDXCXVONGMI-YXJHDRRASA-N 435.431 1.491 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)[C@H]2N1C(=O)CC 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COc1cc(C=CC(=O)O[C@@H](C(=O)O)[C@@](O)(Cc2ccc(O)cc2)C(=O)O)ccc1O 2356663980 CAIGUMKGQLGFBR-RXVVDRJESA-N 432.381 1.174 0 1 IDAF Cn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1 8608530 XIUBZQZFEQTWMI-UHFFFAOYSA-N 435.525 1.309 0 1 IDAF CCC(CC)N[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1 13473949 BIUVZUVHMAGFKE-HKUYNNGSSA-N 439.601 1.754 0 1 IDAF CC(C)CCNC(=O)[C@H](NC(=O)[C@@H](NC(=O)C[C@@H](O)[C@@H](N)CC(C)C)C(C)C)C(C)C 27424234 DIUGDQXNOWZQGT-ZSXPUABSSA-N 442.645 1.555 0 1 IDAF COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(F)c1 36382554 KTBXOIIVIJLBGG-UHFFFAOYSA-N 438.499 1.730 0 1 IDAF CCOC(=O)[C@@H](CCc1ccccc1)S(=O)(=O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O 73224371 AJXNWOLLHVBCNI-BHYGNILZSA-N 425.503 1.430 0 1 IDAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CC5)C[C@@H]34)cc2)c1 95797708 GRZPYOXCPBNYDW-WMTXJRDZSA-N 447.535 1.963 0 1 IDAF CN(C)CCN(C)S(=O)(=O)c1ccc2c(c1)[C@H](C1=Nc3ccccc3[C@@]1(C)O)C(=O)N2 169692444 BBKQDKWGGKCIQA-DENIHFKCSA-N 442.541 1.898 0 1 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MIMQUBLOLPQHPP-NQIIRXRSSA-N 443.475 1.930 0 1 IDAF O=C(Cn1cc(C(=O)NCc2cn(Cc3ccccc3)nn2)nn1)OCc1ccccc1 95596275 AIXGMHIKDFFEKI-UHFFFAOYSA-N 431.456 1.591 0 1 IDAF O=C(NC1CCC1)[C@H]1[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1 95880914 PRNNFKWFRKFJMJ-KZKAQZJJSA-N 434.540 1.953 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)C3CCOCC3)O[C@H]2CO)cc1 95905705 OHXKHEIIZAMIOV-HOJAQTOUSA-N 440.562 1.115 0 1 IDAF COc1cc(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c(-n2ccnn2)cc1OC 116826821 XIVMTLDKSQIBDG-CALCHBBNSA-N 449.515 1.900 0 1 IDAF O=C(C[C@H]1CC=CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO 253915983 NSUMOVJWMPQMTN-DYXWJJEUSA-N 446.519 1.983 0 1 IDAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 299875802 DNDBJPZSGJWUPC-SBHAEUEKSA-N 443.548 1.394 0 1 IDAF Cn1nc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c(I)c1C(=O)O 587180725 XZURIGMFXZBUOT-LLVKDONJSA-N 426.174 1.990 0 1 IDAF Cc1c(C(=O)N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)cnn1-c1nc(=O)c2cccn2[nH]1 1857600751 QWZGBAYTASHMOI-ROUUACIJSA-N 429.484 1.616 0 1 IDAF COc1cccc(-c2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=S)NC2CCCCC2)c1 2356853425 RGIZFMTYGJZYPB-MKXGPGLRSA-N 444.561 1.853 0 1 IDAF O=C(CN(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1 903611 RPGDLXDMTCRZDQ-IBGZPJMESA-N 444.511 1.936 0 3 IDAF COC(=O)[C@@H]1c2cc3c(c(O)c2CC[C@@]1(O)CC(C)=O)C(=O)c1c(O)ccc(O)c1C3=O 13367635 XOAAVQINRXWIGE-FDDCHVKYSA-N 440.404 1.492 0 1 IDAF biogenic CC[C@H](C)[C@H](N)C(=O)OC[C@@H](CCn1cnc2c(O)nc(N)nc21)COC(=O)C(C)C 29489988 FEBJVUUEYIIURT-IHRRRGAJSA-N 436.513 1.236 0 1 IDAF CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(C)=O)CC3 82196387 VSKYAKDAPDXKRX-HNNXBMFYSA-N 429.521 1.438 0 1 IDAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CS(=O)(=O)C3)cc1 84670383 IYGRPQSJSHUJLP-ZDUSSCGKSA-N 431.518 1.939 0 1 IDAF Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1 95675711 LEDFMEUSPBTDMF-RCCFBDPRSA-N 431.493 1.465 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)C 95853577 RQLRNTOIXIWHNU-RZQQEMMASA-N 433.549 1.833 0 1 IDAF COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCOCC3)[C@H](CO)O2)nn1 95907992 BDZIUCAOVCBDSU-LZNRXBQRSA-N 444.532 1.795 0 1 IDAF CCOC(=O)CNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCS2 103249775 XAPPLBYKNPAEFC-HNNXBMFYSA-N 444.600 1.614 0 1 IDAF Nc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(C(F)(F)F)n1 299861937 IWJJUGZYXZFRJS-HLXLPKMUSA-N 441.435 1.869 0 1 IDAF C[C@@H]1CC[C@@H]2[C@H](C1)S[C@@H]1N[C@H](Cn3nc(C(=O)O)c4ccccc4c3=O)NC(=O)[C@H]12 618012751 VNOANRGLWVPONH-VHUAVDFJSA-N 428.514 1.634 0 1 IDAF CC(=CCCC(C)=CCc1cc(O)c(C)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO 2356629578 JOWYQHXQROUWMG-LILXYRQWSA-N 438.517 1.087 0 1 IDAF COc1ccccc1N1CCN(C(=O)[C@@H]2O[C@@H](CCN(C)CCN(C)C)CC[C@H]2O)CC1 2356849435 PWMDJLMGQDWMNB-KJXAQDMKSA-N 448.608 1.136 0 1 IDAF Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(C)c1=O 8830528 ZMNGDSBJYJHDJT-UHFFFAOYSA-N 436.346 1.273 0 3 IDAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]1O)OC2 13561135 DBYXXPDVBXGZQA-RJZJTGBASA-N 428.309 1.366 0 1 IDAF CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(N)=O 28108323 KRPVNEALKFHRLI-MRXNPFEDSA-N 436.509 1.578 0 1 IDAF CC(=O)Nc1ccc(N2C(=O)[C@H]3C4CCC(NC(=O)OCC(=O)O)(CC4)[C@@H]3C2=O)cc1 35275385 WBCOLMYVEBTZOA-MCRKMXMZSA-N 429.429 1.504 0 1 IDAF in-vitro Cc1cccnc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1 85650916 NHFRBLGLHOIEDT-INIZCTEOSA-N 445.545 1.994 0 1 IDAF CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3Cc3cccc(F)c3)O2)CC1 95887272 UZQWVSGPDQQYNK-MBDNFAEBSA-N 435.540 1.099 0 1 IDAF O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)c1ccccc1F 95904829 XRNCHJXGRGGEOY-XPGWFJOJSA-N 436.505 1.833 0 1 IDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(I)cnc2[nH]1 586940212 XDJXTQMCQPTJPP-ZETCQYMHSA-N 432.247 1.336 0 1 IDAF O=C(O)CC[C@@]1(c2ccc(F)c(F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963210374 ZPLOLSXVKDLEEH-CKJXQJPGSA-N 430.411 1.554 0 1 IDAF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@H]1C(=O)c1c2c(cn(O)c1=O)[C@@]1(O)CC[C@@H](O)[C@@H](O2)[C@@H]1O 2356418086 XFLQCMDKBYZBJL-BULFYQTPSA-N 445.512 1.607 0 1 IDAF CC(=O)O[C@@H]1C=C[C@H](OC(=O)c2ccccc2)[C@H](O)[C@@]1(O)COC(=O)c1ccccc1 2356420310 WBFAMVDHSGIPNA-FAKFISEUSA-N 426.421 1.663 0 1 IDAF CC(C)C[C@H](NC(=O)C1=C[C@H](Oc2ccccc2Br)[C@H](O)[C@@H](O)C1)C(N)=O 2356733042 QHQUENBXXUBQKC-NXNVCVFFSA-N 441.322 1.265 0 1 IDAF CN1[C@H]2CCN(Cc3ccc(C(=O)O)cc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCCC1 2356830507 JJCPHTOKBFAPEY-DYXWJJEUSA-N 428.533 1.161 0 1 IDAF Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 26388981 DSIACOJIIGFHHZ-LLVKDONJSA-N 445.457 1.341 0 1 IDAF CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3ccccn3)CS(=O)(=O)[C@@H]12 27321425 KPLZQGYZDHQGLE-HOCLYGCPSA-N 426.516 1.381 0 1 IDAF CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1O 84602492 DHFHJGJVDFDGKK-UHFFFAOYSA-N 431.879 1.635 0 1 IDAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1 95904981 JNONLCCNEAGFBN-SXLOBPIMSA-N 433.530 1.017 0 1 IDAF O=C1OCCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21 96286270 UTGNVKDQKQTRCO-UHFFFAOYSA-N 446.511 1.305 0 1 IDAF N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N(CCC(=O)O)CC(=O)O)o2)cc1 145957574 ZAHQADWFJNBMHZ-UHFFFAOYSA-N 431.401 1.103 0 1 IDAF O=C(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 169354995 QVQQYVHBVKGSMN-VMRGXZFTSA-N 438.480 1.224 0 1 IDAF Cc1nn(C)cc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@@H](F)CO2)c(N)s1 216887405 OOYASQHKTJMYHO-SCRDCRAPSA-N 448.528 1.937 0 1 IDAF CC[C@@H]1CN(C(=O)[C@@H](C)O)CC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)cc12 261072125 AGUVLGQCSBMJAO-HBUWYVDXSA-N 439.520 1.254 0 1 IDAF O=C(c1ccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2c1)N1CCN(CCO)CC1 587170831 FQGUBDQHXHJLCZ-UHFFFAOYSA-N 440.475 1.909 0 1 IDAF CCOC(=O)C(C)(C)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOC[C@@H]3C)nc21 1772609983 SMQIXIWEEJFECC-ZDUSSCGKSA-N 427.509 1.445 0 1 IDAF COc1ccc2c(c1OC[C@H](O)CN1CCN(C(=O)c3ccco3)CC1)CO[C@H](C)C2=O 1857574551 JQZJGVVBQWKBKZ-HZPDHXFCSA-N 444.484 1.587 0 1 IDAF COC(=O)[C@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)[C@@H](C)O 1857772182 KWKRAZXMOCFDLV-PCRZUILPSA-N 435.473 1.687 0 1 IDAF COc1cc([C@@H]2OC[C@]3(OC(C)=O)[C@@H](c4ccc(O)c(OC)c4)OC[C@@]23O)ccc1O 2356331191 YFFCEARGDVTSAJ-CBPXPLCBSA-N 432.425 1.991 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@@H](O)[C@@H]2O1)NC1CC1 2356647321 ILVMZUJRRJNBDY-BPFKQRPKSA-N 430.423 1.629 0 1 IDAF O=S(=O)(Cc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1Oc1ccccc1 2356825016 HAXWLCKLHFLBJK-MKXGPGLRSA-N 443.485 1.292 0 1 IDAF CCn1cc(C(=O)N2CCOCC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21 9725806 LDLUZNFBBZQXAN-UHFFFAOYSA-N 433.530 1.668 0 1 IDAF O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1C[C@@H](O)C[C@H]1C(=O)O)c1ccccc1 28013725 BQHZBGXKRPTFPK-UFYCRDLUSA-N 438.480 1.423 0 1 IDAF CC(C)(C(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)c1ccc(N2CCOCC2)nc1 29126376 UBUBJGOGXPNWEC-UMJHLZRQSA-N 426.561 1.992 0 1 IDAF CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cocn1 36519984 IDFBTAAZGBQVFK-UHFFFAOYSA-N 427.436 1.757 0 1 IDAF O=C(N[C@H]1c2ccccc2CC[C@@H]1O)n1c(=O)n(CCN2CCOCC2)c2ccccc21 40956568 CNYUCQIDCSCYGQ-VXKWHMMOSA-N 436.512 1.741 0 1 IDAF C[C@@H](CS(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)S(=O)(=O)c1ccc2ccccc2c1 45484846 FPHXONUGQOBZKE-BLLLJJGKSA-N 443.499 1.239 0 1 IDAF COc1cc2nc(N3CCN(C(=O)c4ccoc4)CC3)nc(NC[C@H](C)O)c2cc1OC 82118308 NOIROQGRYWWIDE-AWEZNQCLSA-N 441.488 1.995 0 1 IDAF CC[C@]12C=CCN3CC[C@]4(c5ccccc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@H]1C(=O)OC)[C@@H]32 85541641 PKGMBIOEGLBVKD-JBYPSEEJSA-N 426.513 1.490 0 1 IDAF biogenic,in-vitro C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)C 95855307 RQLRNTOIXIWHNU-YRNRMSPPSA-N 433.549 1.833 0 1 IDAF CCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 95879967 BWDOSFUSYXQLJO-CQJUYQQYSA-N 449.551 1.861 0 1 IDAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccccc1 95905739 NKBMQUFSKCHKBF-LVCYWYKZSA-N 439.468 1.928 0 1 IDAF CN(C)C(=O)Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc21 101035566 WUZQMFLEFDTVMG-UHFFFAOYSA-N 444.444 1.495 0 1 IDAF COc1ccc(C(=S)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)nc1 209483804 OCVNTFGSDBGEQX-SFHVURJKSA-N 437.522 1.822 0 1 IDAF CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(Br)c21 299838713 QVZSKXKXTDTJKH-JTQLQIEISA-N 431.308 1.798 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(Cl)c(Br)cnc2[nH]1 587222030 XOIPYCMEFREMIF-RQJHMYQMSA-N 448.661 1.198 0 1 IDAF CCC1=CCN2CC[C@]34c5ccccc5N(C)[C@@H]3[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@H]1[C@H]24 2356384483 SKLNNXNRHTYMHK-SJHWQXQCSA-N 426.513 1.633 0 1 IDAF COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](C=C(CO)[C@]23O)C[C@@](C)(CO)[C@H]4O)c(O)c1 2356847761 OZJMGYLNLWTSMQ-YBEVEMKQSA-N 448.512 1.304 0 1 IDAF CC[C@]1(O)C[C@@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)[C@@H]1C(=O)OC 13309571 MGVHSHMUGGHITN-OLPMXTGOSA-N 428.393 1.414 0 1 IDAF biogenic C[C@H](Cc1ccc(OCc2nonc2C(N)=O)cc1)NC[C@H](O)c1cc(O)cc(O)c1 28711810 GSYYODOVGIEFQO-BLVKFPJESA-N 428.445 1.413 0 1 IDAF COC(=O)[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 28826941 MHCITJSISINKHA-INIZCTEOSA-N 428.470 1.251 0 1 IDAF CC(C)C[C@@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O 29342378 DVNAMUNBHDIPLR-DZGCQCFKSA-N 429.410 1.649 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H]2CO[C@H]3[C@@H](n4nnnc4-c4ccccc4)CO[C@@H]32)cc1 36364962 QQJPBUNMFPJHIO-HCXYKTFWSA-N 427.486 1.334 0 1 IDAF biogenic CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCC(C)(C)N(C)C)cs1 82071261 WQBCWOUSUIUHKG-AWEZNQCLSA-N 430.596 1.514 0 1 IDAF COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1 95597032 JUOFKXYNMCCWAA-NSHDSACASA-N 442.877 1.905 0 1 IDAF in-vitro O=C(NC1CCCCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO 95906540 KKBLAIOWBJRVEJ-YSIASYRMSA-N 439.578 1.895 0 1 IDAF Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)c4cnon4)CC3)cc1)CCO2 96282555 VQXTZAVCMXRPAS-UHFFFAOYSA-N 435.444 1.501 0 1 IDAF COc1cc([C@H]2c3cc4c(cc3[C@H](O)[C@@H](CO)[C@@H]2C(=O)O)OCO4)cc(OC)c1OC 103348412 XRBSKUSTLXISAB-KJYZGMDISA-N 432.425 1.929 0 1 IDAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCC2)C(=O)[C@H](O)CO)c1 117296639 ZQWFWHOWVQFWAH-KAOXLYBCSA-N 443.588 1.868 0 1 IDAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCc2no[n+]([O-])c2C)c1 139984359 NDIBUAGGISJNSZ-UHFFFAOYSA-N 429.429 1.776 0 1 IDAF Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N[C@H]1CCOC1 147897798 SUPYFVMUZAUCPL-ZDUSSCGKSA-N 449.475 1.392 0 1 IDAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4nnnn4n3)c2)c2cncnc21 169707711 BTNSNIUZPMFYFP-UHFFFAOYSA-N 442.443 1.652 0 1 IDAF CCCC[C@@H](O)/C=C\C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@](C)(O)[C@@H](O)[C@@H]1C 238747034 GCTUDEYVOWVAEW-VLAUGSNJSA-N 444.521 1.267 0 1 IDAF N[C@H](Cc1nc2cccc(OCc3ccccc3)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587221914 RLNQIJFVDNIEAT-ZBFHGGJFSA-N 440.456 1.446 0 1 IDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)(c2ccc3[nH]c(=O)c(=O)[nH]c3c2)N1 587775998 AVZKPYYKJQBUMQ-RLBGWGEZSA-N 448.248 1.980 0 1 IDAF O=C(O)C1CCN(CC(=O)N2CCC(n3cc(-c4nc[nH]c5nccc4-5)cn3)CC2)CC1 1857539112 GDGOHMXBNYIGAA-UHFFFAOYSA-N 437.504 1.733 0 1 IDAF CNCC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc([C@@]34CCOC[C@@H]3C4)n2)cc1 1857594863 XCKLKDNLLOOUEB-YCRPNKLZSA-N 430.530 1.524 0 1 IDAF COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)ccc1O[C@@H](O)CCO 2356399198 POJDBLHPROLFJU-YHYVQYDKSA-N 434.485 1.918 0 1 IDAF CC=CC(=O)O[C@@H]1CN2Cc3cc4c(cc3[C@@]13C=C[C@H](OC(=O)C[C@H](C)O)C[C@@H]23)OCO4 2356516774 JBUJLIZQYREJLN-XCXMQTKKSA-N 441.480 1.981 0 1 IDAF Cc1c(C(=O)NCCN2CCCC2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12 2477413 CIUUDFSFGKXPFF-OAHLLOKOSA-N 445.589 1.993 0 1 IDAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](C)C(=O)O 26832205 TUXLEAJGNKFQRS-ONGXBYRLSA-N 439.512 1.422 0 1 IDAF COCC(=O)N1CC2(CN(C(=O)NC(C)C)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95795942 VZPYGGQSPKCFNH-SFHVURJKSA-N 444.532 1.380 0 1 IDAF COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)n1 116822468 NYZUFLVLUHGMMA-OKILXGFUSA-N 439.451 1.422 0 1 IDAF C/C=C(/C)C(=O)O[C@H]1C[C@@H]2OC(=O)[C@]3(CO)C[C@H]4O[C@@]35C[C@]2(O)[C@](C)([C@H](O)C5=C4C)[C@H]1C 238770001 FOZQBGDKDRNWNN-VBGFFALTSA-N 448.512 1.168 0 1 IDAF COc1ccc(C2=C[C@@H]3C(C)=NC(N)=N[C@H]3N([C@H]3CC[C@H](OCCO)CC3)C2=O)cn1 299849994 ZYJHGGZORZZVEJ-VIPLHTEESA-N 427.505 1.367 0 1 IDAF Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NC[C@@H]1CCCNC1 299869486 USQJCHFFOUWQGR-OAHLLOKOSA-N 430.509 1.716 0 1 IDAF CC(C)(NS(=O)(=O)c1ccc(O)cc1)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 473082309 HBEAIRAUSWQMSP-OAPRPUCWSA-N 435.546 1.246 0 1 IDAF Cc1cc(Br)cc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12 587219018 NCWDMBOOACWCPQ-NXEZZACHSA-N 427.255 1.458 0 1 IDAF COc1cc(C=C(CC(C)C)C(=O)O[C@@H]2[C@H](O)O[C@H](C)[C@@H](O)[C@H]2OC(C)=O)ccc1O 2356755326 ANAIPMYUPUEUDW-BRTOEALKSA-N 438.473 1.772 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)c3cccs3)CN12)NCc1cccs1 2356817939 DOWRNVVCQGLOHW-SQWLQELKSA-N 432.571 1.577 0 1 IDAF CC=CC(=O)O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2OC(=O)C[C@@H](C)O)[C@@H]3C1)OCO5 2356874979 ZXRUSPXXLGLYOT-ZTWXVMJHSA-N 441.480 1.981 0 1 IDAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCO)CC(=O)N23)c(OC)c1 16032468 OTKJRFPKWCKFIY-XXBNENTESA-N 435.480 1.862 0 1 IDAF biogenic O=C(C[C@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCc1ccncn1 95675717 MOYKFZGAGJCWIL-HFTRVMKXSA-N 433.415 1.267 0 1 IDAF CC(C)=CCc1cc(C(=O)O)cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 196195233 OMONPSKCAIMMHT-MZSWFSNMSA-N 436.501 1.581 0 1 IDAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1CCCN1C(=O)[C@@H]2[C@@H](N=CN2C)N(C)C1=O 587651129 LEVWDSJLMOXUKQ-ROUUACIJSA-N 431.518 1.375 0 1 IDAF CC(C)Oc1ccc(N2CCC(C3=C4C(=NC(=O)[C@H](O)[C@@H]4C(F)(F)F)NN3)CC2)nc1 1857536240 OFVYUZAZOTWPEL-NVXWUHKLSA-N 439.438 1.925 0 1 IDAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(C4Cc5ccccc5C4)C3)C2=O)cc1 2356438059 QGIVONORAOWJNL-FYYLOGMGSA-N 447.535 1.221 0 1 IDAF CCCC[C@H](O)[C@H](O)C=CC=C(CCC[C@H](O)[C@@H](CCC(=O)O)NCC)C[C@H](O)CO 2356541835 ITLPYIMOZPRNSE-LILSUDLASA-N 445.597 1.498 0 1 IDAF CC=C1CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@@H](O)C[C@H]1[C@]4(COC(C)=O)C(=O)OC 2356687911 FLOXHRXMMGCMQB-JQGGBATGSA-N 426.513 1.839 0 1 IDAF COC(=O)CN(C[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1NC(C)=O)C(=O)OCc1ccccc1 1653603 ITFALOWSTZXWBE-GDAAHCPNSA-N 436.461 1.179 0 1 IDAF O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nncs3)CS[C@H]12 3946806 AQGXMJMRSUJMOJ-IUODEOHRSA-N 434.524 1.569 0 1 IDAF COc1c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc2c3c1-c1ccccc1C[C@@H]3N(C)CC2 13481246 ZVOPMNLBCODDIN-CPNFOEDSSA-N 427.497 1.654 0 1 IDAF biogenic CC(C)[C@@H]1NC(=O)[C@](C)(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)OC1=O 15201190 SJBHTLCEMGAZPJ-KRYRVUBCSA-N 436.512 1.568 0 1 IDAF biogenic COC(=O)CCCNC(=O)[C@@H]1[C@H](NC(=O)NC2CCCCC2)CCN1C(=O)CSC 25187257 TUTSQQHQZPSIOF-QAPCUYQASA-N 442.582 1.020 0 1 IDAF biogenic NCCCCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1 27990008 MVCBOXJOFRGFIR-IBGZPJMESA-N 449.529 1.356 0 1 IDAF 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COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1 71341597 KOTMCBWMCHYLBT-GBESFXJTSA-N 436.553 1.199 0 1 IDAF O=C1[C@H]2[C@@H]3CC[C@H]([C@H]4C[C@H]43)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 169295514 GWEHWQYNZHXNCX-BOQPXBONSA-N 445.589 1.212 0 1 IDAF CN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](NCCCn1ccnc1)N2Cc1cccc2ccccc12 618016512 RRRALUOSJGMGFZ-TUNNFDKTSA-N 433.516 1.281 0 1 IDAF CC(=O)NC[C@H]1CN(c2ccc(N3CCO[C@]4(CCCN(C(C)=O)C4)C3)c(F)c2)C(=O)O1 1147323446 FFHBLIGNUUMXOD-AVRDEDQJSA-N 448.495 1.505 0 1 IDAF CC(=O)c1ccc(N2CCN(CCNC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 1772580481 KPOOFFLKPFCZFQ-UHFFFAOYSA-N 445.545 1.480 0 1 IDAF CC[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C1 1857563347 UCRLEZFMSQXFMZ-NSHDSACASA-N 428.898 1.251 0 1 IDAF CC(=O)OC[C@H](C)CCCCc1cc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c(C)c(=O)o1 2356323405 BUZRENAZMZDBDP-QTHFAWRVSA-N 428.478 1.067 0 1 IDAF CC(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C 2356380681 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CO[C@H]1CCN(c2c(NC(=O)c3nc(-c4ccccn4)sc3N)cnn2C)CC[C@@H]1N 169699363 PBLOMLMYVIHQRV-WFASDCNBSA-N 442.549 1.716 0 1 IDAF COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(/C=C/CO)cc2OC)cc(OC)c1O 212381358 KGKBPBGUUPLXPV-MNVMYWNISA-N 436.457 1.905 0 1 IDAF C[C@@]1(CC(=O)Nc2ccc(F)c(F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963224410 SABLNFLJQBLYMO-CKJXQJPGSA-N 429.427 1.690 0 1 IDAF O=C(CN1C(=O)CNC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CC[C@H](C3CC3)C2)c1 1857581208 XSDOLOPLLGGSCB-LBPRGKRZSA-N 440.909 1.251 0 1 IDAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@]2(OC)O[C@H]3[C@@H]1[C@H]4C[C@H]32 2356596233 HURGDYWDOUPLCK-QBGXTINQSA-N 449.588 1.522 0 1 IDAF CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 2492701 OHQAXYYQZGXWLH-GOSISDBHSA-N 432.521 1.668 0 1 IDAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOCCO)c(OC)c1OC 4049164 HWJVGEAZOGRNDO-AZUAARDMSA-N 444.484 1.929 0 1 IDAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCCOCCOCCO)c(O)c1 28827127 ULCGEZFBHAVILZ-GOSISDBHSA-N 440.518 1.152 0 1 IDAF CNC[C@H]1Oc2ncc(-c3cccc(C(=O)N(C)C)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95735307 JOFZJSROTWODFL-WHSLLNHNSA-N 440.544 1.890 0 1 IDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCOCC1 95885217 YFXNQPQEIIZQIH-MHTWAQMVSA-N 438.952 1.698 0 1 IDAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 95885791 LZQGVEXIXHQQRN-NHAYFPRASA-N 449.504 1.473 0 1 IDAF Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N(C)C)[C@@H](O)[C@H]1O 96901194 ASXINKHQNHEIHN-QCUYGVNKSA-N 446.895 1.108 0 1 IDAF COc1ccc(N2C(=O)[C@H]3C=C[C@H](n4[nH]c(=O)n(Cc5ccccc5)c4=O)C[C@H]3C2=O)cc1 102915951 UUVVWBZBKOWYBO-YSIASYRMSA-N 446.463 1.702 0 1 IDAF CC(C)NC(=O)[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169694440 OHAFATRCBNGKAV-AFRPGCOISA-N 426.513 1.276 0 1 IDAF C[C@H](O)[C@H](CO)NC(=O)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12 169704247 IXPTZPMMOJWPBZ-IGNZVWTISA-N 431.443 1.821 0 1 IDAF CO[C@H]1CCN(c2nc3ccc(NC(=O)c4c(C(=O)N5CCCC5)cnn4C)cn3n2)C1 204949109 RZEWOYPDBQJIJU-HNNXBMFYSA-N 438.492 1.176 0 1 IDAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(Br)c(F)cc3[nH]2)c1 586936707 UFMPVNHGAZPSGQ-UHFFFAOYSA-N 427.255 1.895 0 1 IDAF C1CCC(N2CN3c4nonc4N4CN(C5CCCC5)CN5c6nonc6N(C2)C3C45)C1 1857562190 LEOSEOVLVOWFEP-UHFFFAOYSA-N 440.512 1.404 0 1 IDAF CCCOC(=O)c1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 1857611507 LVLDZGUPHBWBJO-UHFFFAOYSA-N 440.434 1.506 0 1 IDAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(F)cc4)C3)C2=O)cc1 2356290099 JOYUCEUTOSOXCG-TZIWHRDSSA-N 439.487 1.393 0 1 IDAF CC=CC=CC=CC(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)C(C)C 2356315810 LURDYVWDDDIINW-BJLQDIEVSA-N 432.565 1.481 0 1 IDAF CCCC(=O)c1c(C)cc2cc(OC)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2c1O 2356356179 KECAUDIZBHZVFZ-JUTVBYGBSA-N 436.457 1.024 0 1 IDAF O=C(N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@H](O)[C@@H]1O)c1nc2ccccc2s1 2356422173 IHVSEQBCTMKTDW-UQOODKLHSA-N 440.525 1.536 0 1 IDAF C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)c1c(O)c([C@@]23CC[C@@H](O)[C@@H](O2)[C@@H]3O)cn(O)c1=O 2356495557 VWTPXSZEHJMEGW-LFNLAQEVSA-N 431.485 1.712 0 1 IDAF COc1ccccc1N1CCN(CCN2C(=O)CC3(CCN(C(C)=O)CC3)CC2=O)CC1 13560173 YKHNMLLSJVJESN-UHFFFAOYSA-N 442.560 1.595 0 1 IDAF C[C@@H]1CN(C(=O)c2ccccn2)CCN1C(=O)C(=O)c1c[nH]c2c(C(N)=O)ccc(F)c12 32086826 LATUJLYEWRMIIU-GFCCVEGCSA-N 437.431 1.357 0 1 IDAF Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)c([C@H]4C=CCCC4)c(=O)n23)n(C)c1=O 34090849 YRBKYAKALXXPPA-HNNXBMFYSA-N 433.468 1.624 0 1 IDAF CCCOc1ccc2c(c1)CC[C@H]2Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36272038 UWTTXYWKHZQTKW-MQQLFPLSSA-N 441.488 1.326 0 1 IDAF CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)cs1 82074303 OLVUXWLIPHIENL-IAGOWNOFSA-N 444.557 1.806 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1C(=O)c1cnccn1 95866912 JHOJGSWODVQHRT-HHUQEKMNSA-N 449.511 1.144 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccccc1 95884860 WQKQNFNIYIMODF-YUMYIRISSA-N 439.512 1.538 0 1 IDAF COCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@H](CO)O2)nn1 95907217 HLTFJJYVJJZGHO-MDZRGWNJSA-N 433.465 1.274 0 1 IDAF CN1CCN(c2c(F)cc3c(=O)c(S(=O)(=O)O)c4scc5n4c3c2OC5)CC1 101363782 JZTLREPBKJTBLF-UHFFFAOYSA-N 425.463 1.544 0 1 IDAF N#Cc1nc(C(=O)NCC[C@@H](NC(N)=O)C(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 146666953 BDBHWOUZJXGIQO-MRXNPFEDSA-N 449.423 1.846 0 1 IDAF O=C(NC(CO)CO)c1ncncc1Nc1ccc(I)cc1F 169337220 MDDNDJOIPTWYHD-UHFFFAOYSA-N 432.193 1.047 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(OCc3ccccc3)c2[nH]1 587223503 WLNWNDBYXKNIBX-HOCLYGCPSA-N 440.456 1.966 0 1 IDAF [C-]#[N+]c1cccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)c1C 1772639688 ZQLMCYHOZXQCIP-NQIIRXRSSA-N 444.499 1.743 0 1 IDAF COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 2356565851 NOXWYBLOGTVDPC-SJIHNSMTSA-N 430.409 1.381 0 1 IDAF CC(C)C(=O)Oc1ccc(-c2cn3c(O)c4ncn(COC(CO)CO)c4nc3n2)cc1 3586088 RIIFJPBJEGMQOI-UHFFFAOYSA-N 441.444 1.340 0 1 IDAF CCCOC(=O)c1ccccc1N1CCN(CCCN2CC(=O)N3CCC[C@H]3C2=O)CC1 13861476 HJZFENSTBGTUCJ-NRFANRHFSA-N 442.560 1.599 0 1 IDAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)s1 28564027 ZNQRUDKFVKKQPH-UHFFFAOYSA-N 447.542 1.454 0 1 IDAF COc1cc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)ccn1 29132922 BKBGPDRYXCHWSD-UHFFFAOYSA-N 445.435 1.872 0 1 IDAF CCC(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C 95880333 MSZPRPHLYJOCHG-XIGKFDRGSA-N 427.476 1.643 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)N(CC3CC3)[C@@H]21 95880365 SZEMRIMCAWUQEX-JVTBYERGSA-N 425.451 1.934 0 1 IDAF CC(=O)[C@H](O)[C@@H](C)C/C=C/[C@H]1[C@H](O)C(C)=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]12O 101552161 RQWVQCYJRCZFED-LYRHPEFXSA-N 427.541 1.934 0 1 IDAF NC(=O)c1cc(N2CCOC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142380003 RAXSCIQUOWLHGV-SFHVURJKSA-N 437.431 1.864 0 1 IDAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N(CCCO)CC(=O)O 145965757 UWJTXKREKAAFAE-ZDUSSCGKSA-N 431.445 1.257 0 1 IDAF Nc1nc(O)c2cc(CC(=O)NCc3ccc(C(=O)NCc4cccnc4)cc3)[nH]c2n1 299863508 PHAKUMPYSAGZSE-UHFFFAOYSA-N 431.456 1.430 0 1 IDAF N[C@@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587220922 OOQACRYUHRAIAF-HOCLYGCPSA-N 438.440 1.098 0 1 IDAF CCO[C@H]1CN(c2nnc([C@@H](C)O)s2)CC[C@H]1NC(=O)c1nc(Cl)c(CC)[nH]1 1772612106 NIHVNVSGIADURX-JLLWLGSASA-N 428.946 1.944 0 1 IDAF CCC=C1C[C@@H]2C=Nc3ccc(O[C@@H]4O[C@H](C)[C@H](NC)[C@@](C)(O)[C@@H]4O)cc3C(=O)N2C1 2356530701 JEZZKSQFJNWDCY-RULNBAISSA-N 429.517 1.777 0 1 IDAF Cc1ccc(C)c(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)c1 13131533 HTKLFWSXUPJNSE-GOSISDBHSA-N 431.562 1.776 0 3 IDAF COCCCN1C(=O)[C@@H](CC(=O)NCc2cccs2)CC(C(=O)N2CCOCC2)=C1C 61921919 HQQYIPSCMKBGRA-QGZVFWFLSA-N 449.573 1.772 0 3 IDAF CCOC(=O)Cn1c(=O)n(C[C@H]2CCCO2)c2nc(-c3ccccc3F)nc(C(N)=O)c21 8610624 SDCLJKSPDRIBHH-GFCCVEGCSA-N 443.435 1.240 0 1 IDAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc3O2)cc1 13334223 LBGSZVCVDNTPPJ-XTXXSBIASA-N 432.425 1.314 0 1 IDAF CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC(=O)N[C@@H](C(=O)O)[C@@H](C)CC)c12 15956150 XNCFSPASXCGLFC-YEJXKQKISA-N 432.473 1.774 0 1 IDAF biogenic CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@]2(COC(C)=O)C[C@H]12 27636331 QCAPBWBCTSUZSO-VGAUDOQQSA-N 431.773 1.514 0 1 IDAF O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)N1CCC(O)CC1 29475312 CADTWJAMQFOBQN-HXUWFJFHSA-N 444.528 1.457 0 1 IDAF OC[C@@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(F)nc32)[C@H](O)[C@@H]1O 36272542 GGRTVQQANDNMAO-CNVJLJKISA-N 425.420 1.342 0 1 IDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O 95849815 RQLRNTOIXIWHNU-GQIGUUNPSA-N 433.549 1.833 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)[C@H]2N1C(=O)C1CC1 95879239 TXOBXESHIJIBRX-ZUMUYAKZSA-N 439.434 1.460 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)N(Cc3ccncc3)[C@@H]21 95879345 KDJVNLWSSSAKKV-WRBVGQLESA-N 434.540 1.966 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO 95904078 CWPGOTLIMKEENE-GJYPPUQNSA-N 436.534 1.441 0 1 IDAF CO[C@@H]1CCN(c2nc3ccc(NC(=O)c4c(C(=O)N5CCCC5)cnn4C)cn3n2)C1 204949128 RZEWOYPDBQJIJU-OAHLLOKOSA-N 438.492 1.176 0 1 IDAF CN1C(=N)N[C@@]2(c3cc(Br)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O 1857765996 HFCSZAOVLDCJFH-BONVTDFDSA-N 425.287 1.768 0 1 IDAF Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12 13471747 ZWERJHJGEYCEAU-UHFFFAOYSA-N 425.430 1.806 0 1 IDAF CSCC[C@@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1 15959081 WKANBTZUEPOIRG-MJGOQNOKSA-N 446.573 1.599 0 1 IDAF biogenic CCCn1c(=O)c2[nH]c(-c3ccc(C(=O)NCC(=O)OC)cc3)nc2n(CCC)c1=O 27657738 UOIXJRYIIPHICY-UHFFFAOYSA-N 427.461 1.276 0 1 IDAF Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 82166093 XNPUTEFYTNEEPH-FXAWDEMLSA-N 430.549 1.641 0 1 IDAF Cc1cccc2c1NC(=O)[C@H](C)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O 82235966 HDIUCSYLQTXMFN-HKUYNNGSSA-N 430.549 1.641 0 1 IDAF COc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccccn3)O[C@@H]2CO)c1 95906303 YIDBDOPNZLFRGO-HSALFYBXSA-N 426.473 1.603 0 1 IDAF Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)cc1 95906387 XWVKCTKPCBSRBM-DFQSSKMNSA-N 440.562 1.115 0 1 IDAF COc1ccc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cn1 113570412 PBDFINYFOJUGAA-SFHVURJKSA-N 439.516 1.849 0 1 IDAF CC1=C(N2CCC3(CCN(C[C@@H](O)c4ccc5c(c4F)COC5=O)CC3)C2=O)COC1=O 206836684 ZJJNASGFJMHSMG-GOSISDBHSA-N 444.459 1.675 0 1 IDAF CCCCCCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(CCCC(C)C)oc1=O 238788733 OXWOHKCNKOZLQO-ZFVIQDPVSA-N 442.549 1.920 0 1 IDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)(c2ccc3[nH]c(=O)c(=O)[nH]c3c2)N1 587776000 AVZKPYYKJQBUMQ-YLVJLNSGSA-N 448.248 1.980 0 1 IDAF O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccc(Cl)cc3)(c3cncnc3)N2C(=O)[C@@H]2CCCN12 963206501 PHERCLKENKXINI-SPEDKVCISA-N 434.887 1.903 0 1 IDAF CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCOCC3)[C@H](O)CC[C@@H]2[C@@]1(C)CO 2356315575 LWDCWJXHHVOKLI-FKXIVILXSA-N 440.581 1.926 0 1 IDAF CCN1C[C@@]2(C)CC[C@H](OC)[C@@]34[C@H]2[C@H](O)[C@@]2(OCO[C@@H]2[C@@]25C[C@H](OC)[C@@H](C[C@@H]23)[C@@H]5OC)[C@@H]14 2356617292 XFLXGAXDPDOUID-MZJMNRCZSA-N 449.588 1.664 0 1 IDAF CCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N[C@@H](C(=O)O)[C@@H](C)CC)ccc12 15956046 GOGWDOJDMKROOJ-FKIZINRSSA-N 432.473 1.774 0 1 IDAF biogenic CCCCc1ccc(OCC[C@H](N[C@H](C)C(=O)O)C(=O)N2NCCC[C@H]2C(=O)NC)cc1 29468640 AWCXQBIUITTYEE-UXPWSPDFSA-N 448.564 1.471 0 1 IDAF CCOc1ccc2c(c1)[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CCC2 36272052 WERRUBKZVTWMKP-YNKYUYGSSA-N 441.488 1.326 0 1 IDAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)[C@H](C)CN3)cc1 82210838 LRFNFARHIHUOGI-CQSZACIVSA-N 440.504 1.189 0 1 IDAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C 82235961 UUOYVSSYHHJKLW-PKOBYXMFSA-N 430.549 1.785 0 1 IDAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95856269 YPTDOJABTLFXTA-VWKPWSFCSA-N 447.557 1.927 0 1 IDAF O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)c1ccccc1F 95904824 XRNCHJXGRGGEOY-RYGJVYDSSA-N 436.505 1.833 0 1 IDAF Cn1cc(S(=O)(=O)N2C[C@H]3[C@@H](NC(=O)c4ccc(Cl)cc4Cl)CC[C@H]3C2)nn1 103263695 OACBZHMUMSVRTK-ZBINZKHDSA-N 444.344 1.951 0 1 IDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)SCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O 142316862 QFKHENQOLBDBLO-RQXATKFSSA-N 438.929 1.930 0 1 IDAF COC(=O)[C@H](Cc1ccc(-n2nnc(-c3cc(C)cc(C)c3)n2)cc1)N1C(=O)C=CC1=O 299851100 FETUHVZSQNECKD-IBGZPJMESA-N 431.452 1.955 0 1 IDAF COc1ccc(S(=O)(=O)N[C@H](c2nc3nc(Br)c[nH]c-3n2)[C@H](C)O)cc1 586935133 CEPJPWRTLQQZSG-UFBFGSQYSA-N 442.295 1.476 0 1 IDAF COC(=O)CC[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963689115 YMMXGJFXQCDOER-SKPFHBQLSA-N 440.496 1.887 0 1 IDAF N[C@H](CC[P@](=O)(O)[C@H](O)c1ccc(OCC(=O)O)c(OC(F)(F)F)c1)C(=O)O 1772619909 NTRJZUQSNSIKLO-OQPBUACISA-N 431.256 1.112 0 1 IDAF Cc1nc(C)c(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)s1 1857773912 FECLFIYAAPBRJM-UHFFFAOYSA-N 434.543 1.653 0 1 IDAF O=c1nc2n(c(O)c1C(c1ccccc1)c1c(O)n3c(nc1=O)SCC3)CCS2 104145860 IZKZNCHJHHGQQH-UHFFFAOYSA-N 428.495 1.603 0 3 IDAF Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1 13440748 MDNNERMRXRIYHE-UHFFFAOYSA-N 429.431 1.444 0 1 IDAF N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3cnns3)CC[C@H]12)c1ccccc1 26376274 IOCNHBJETDJDPE-HONMWMINSA-N 431.499 1.116 0 1 IDAF O=C1NC[C@@H](c2ccccn2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 28827316 DFQNEGLXPXMOFS-MAUKXSAKSA-N 449.515 1.529 0 1 IDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccsc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O 49126142 CZLKYBMELHYQKY-ADAARDCZSA-N 448.928 1.964 0 1 IDAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1 586938099 IUSXUXNZKRZTPB-GFCCVEGCSA-N 440.551 1.366 0 1 IDAF COc1nccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 586962523 XNWPVGCUPMLMLL-UHFFFAOYSA-N 441.469 1.908 0 1 IDAF CN(C)c1cc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)ncn1 1857611458 GBVCKJQJJJMVHA-SJORKVTESA-N 447.540 1.021 0 1 IDAF CCCCCNC(=O)[C@H](Cc1ccc(OC(=O)CC(=O)O)cc1)NC(=O)CCC(=O)O 13472218 ILHKLTMDMLKVHO-INIZCTEOSA-N 436.461 1.265 0 1 IDAF CC(C)C[C@H](C(=O)NCC(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15959119 RPGJWOKKMHWDTL-OPAMFIHVSA-N 426.473 1.819 0 1 IDAF biogenic CC1=C(c2ccc(C)cc2)S(=O)(=O)N(CC(=O)N2CCN(c3ccccn3)CC2)C1=O 20389240 GPSYWPFRAFOVIU-UHFFFAOYSA-N 440.525 1.642 0 1 IDAF CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](N)COCc3ccccc3)CC2)c2ccccc21 29547804 KYGJZARUWQDKNA-FQEVSTJZSA-N 443.569 1.871 0 1 IDAF CCCCCC[C@@H](O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](NC(=N)N)C(=O)O 38906961 FFZVMOYYSHXZHW-MXSQXUFFSA-N 431.574 1.233 0 1 IDAF NC1=NC2(CCCCC2)N(OCCCCCCCCNc2nc(N)nc(N)n2)C(N)=N1 45230433 XUADWBJCRHRNEK-UHFFFAOYSA-N 433.565 1.326 0 1 IDAF CCCNC(=O)N1CC2(C1)CN(C(=O)COC)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95793756 SBSPJOORTQOGEJ-SFHVURJKSA-N 444.532 1.382 0 1 IDAF 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COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 85935354 NUFNGCDVYZKSKE-SUQVPUTHSA-N 446.408 1.086 0 1 IDAF in-man C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O 95853766 GFYKHFIYTSXVMY-WWMYMODYSA-N 434.581 1.749 0 1 IDAF O=C(CC1CC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO 95906676 FUGUPZYYJLVMMY-BPQIPLTHSA-N 430.954 1.833 0 1 IDAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 144354513 OQIOMHVSRCEPSQ-NHYWBVRUSA-N 445.428 1.396 0 1 IDAF CC[C@H](C)[C@@H](C(=O)OC)N1CCCO[P@]1(=O)COCCn1cnc2c(N)ncnc21 299811037 NWKSTXQENRKDTP-ZBBOKVIYSA-N 440.441 1.886 0 1 IDAF CC(=O)N[C@H](CS[C@@H](C=CC=CC=CCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O 2356510568 DQZAODKDYPISGR-PMPSAXMXSA-N 429.491 1.437 0 1 IDAF CS[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 2356634724 MNKYNHDZSCISPZ-HLEHAOMOSA-N 437.514 1.413 0 1 IDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCc2cn(nn2)CCCC1=O 95699133 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437.500 1.878 0 1 IDAF C/C=C\C=C\C=C\C(=O)N[C@H]1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O 141059599 JBIZFCHJQXSVKL-SOCMEVESSA-N 432.565 1.400 0 1 IDAF Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2-n2cncn2)c(O)c1=O 150134552 XRXPSCNUDBVWJE-UHFFFAOYSA-N 428.424 1.030 0 1 IDAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ncc[nH]c-4n3)cccc12 586934197 CJIITTHAPVEKFJ-CQSZACIVSA-N 439.501 1.419 0 1 IDAF CO[C@@H]1C(=O)C[C@]23C[C@@H](CC(C)=O)N(C)[C@@]24C[C@@H](O[C@@]14OC)c1cc2c(cc13)OCO2 2356615064 SOMHCTSZFQAYCX-SHZUIBBFSA-N 429.469 1.881 0 1 IDAF C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 2954159 OYVZPLIOAXICIF-WMZOPIPTSA-N 429.583 1.477 0 3 IDAF C[C@H]1Sc2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2NC1=O 9439577 ZEXJTGPIXIUTFH-LLVKDONJSA-N 441.556 1.288 0 3 IDAF CSCC[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 24985127 HWTSIUCMYWYGMD-MSOLQXFVSA-N 441.509 1.796 0 1 IDAF biogenic C[C@H](NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)N=Cc2ccccc21 28899929 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CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]23C[C@H]([C@@H]4C[C@H](C)C(=O)O4)N4CCCC[C@@]1(O)[C@]42NC(=O)O3 2356428001 TYMLBEBZOQMYSE-GMPSMUANSA-N 448.516 1.320 0 1 IDAF O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCN(c2ncccn2)CC1 1345745 RFWZYZUWANGAGC-UHFFFAOYSA-N 429.546 1.367 0 3 IDAF Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NCCN4CCOCC4)=CC3=N2)cc1 104010467 JETRTHIMQOROPF-WMZOPIPTSA-N 437.466 1.922 0 3 IDAF COc1cc(/C=C/[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)on1 26666905 PFRYIGKUAJZTNJ-VOVXVDKUSA-N 435.502 1.314 0 1 IDAF N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCCCC1 28644075 PYAWZJKUCYAVCR-HNNXBMFYSA-N 449.499 1.628 0 1 IDAF O=C(N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)c4cccs4)[C@H]3C(=O)N2C1)C1CCCCC1 36353200 UCZTYCVJTSOZBR-YFHUEUNASA-N 444.557 1.127 0 1 IDAF biogenic CC(=S)NCCCC[C@H](NC(=O)CCc1ccccc1F)C(=O)N[C@@H](C)C(=O)O 72124795 HSJYQWLBKIYIPD-GUYCJALGSA-N 425.526 1.940 0 1 IDAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCNC(=O)Cc2ccccn2)O[C@H]1CO 95907781 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444.553 1.848 0 1 IDAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cccnc1 95905239 CPSQSDGHTZCQHA-BHIYHBOVSA-N 437.493 1.228 0 1 IDAF CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCc1ccc(S(N)(=O)=O)cc1 170143318 BSLLPDRHBMPCGY-INIZCTEOSA-N 442.416 1.370 0 1 IDAF COC(=O)N1c2c(OC)cccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@H]43 238770996 FGMBBINDOTWCRE-UZZNCIHVSA-N 440.496 1.990 0 1 IDAF Cc1nc(=O)c2c(CO)nc(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)n2[nH]1 1772570834 LHTCLCPZDIGMJX-UHFFFAOYSA-N 434.378 1.797 0 1 IDAF CN1CCCc2c(O)nc(N3CCC4(CC3)C(=O)N(CCO)c3cc(F)cc(F)c34)nc21 1857546942 AONMVAKCMAYUDD-UHFFFAOYSA-N 445.470 1.720 0 1 IDAF NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl 1857603137 ZFSZIAIBGKCABH-UHFFFAOYSA-N 438.955 1.206 0 1 IDAF CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)O 2356474918 ILDJYIDXESUBOE-OBZTVWKBSA-N 445.564 1.267 0 1 IDAF COCCNC(=S)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccn2)CC1 2356780420 WCNXWMKRQJFTAE-AQNXPRMDSA-N 432.638 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CNC[C@](O)(CCCCCCCCC[C@@H]1N[C@H](C)[C@H](O)C[C@@H]1N1CC=NC1)CC(=O)O 2356829704 JBGXYUGVIQHJMY-MKQKURRLSA-N 440.629 1.746 0 1 IDAF Cc1ccc(=O)[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1 40950485 KSPHISWEVLJUQD-FQEVSTJZSA-N 431.492 1.952 0 1 IDAF C[C@]12CC[C@H]3c4ccc(O[C@@H]5C[C@H](O)[C@H](O)[C@H](C(=O)O)O5)cc4CC[C@@H]3[C@@H]1C[C@H](O)[C@@H]2O 59066723 LPORNVIOWAWYPL-DYJOHGAFSA-N 448.512 1.175 0 1 IDAF in-vitro COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)c3cnccn3)[C@@H](CO)O2)nn1 95678396 WCJFLIIYNCSVNP-HZUJVAHNSA-N 438.488 1.472 0 1 IDAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)NC[C@H]1C 95693531 ORFROPTWDCALKP-SIFCLUCFSA-N 427.505 1.823 0 1 IDAF CNC[C@@H]1Oc2ncc(-c3cccc(C(=O)N(C)C)c3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95735510 JOFZJSROTWODFL-XFQAVAEZSA-N 440.544 1.890 0 1 IDAF Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1ccccc1)COC/C=C\CCNC2=O 169292408 PEFONUZATYCZEN-JHIPWKLOSA-N 437.540 1.950 0 1 IDAF CO[C@@H]1[C@@H](F)CN(C(=O)Cn2nc(C(N)=O)c3ccccc32)[C@@H]1C(=O)NCC(F)=C(C)C 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439.557 1.527 0 1 IDAF Cc1noc(C)c1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21 95887298 XOXZVIQHUYDNGA-MLHJIOFPSA-N 436.509 1.349 0 1 IDAF COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c1 100280054 GLUXFHFEMWNEGO-VQTJNVASSA-N 442.468 1.581 0 1 IDAF CCN1C[C@]2(C)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]32)[C@H]14)[C@H]5[C@H]6O 101135649 RLBOHEVJVBXZQZ-JHZIWJTKSA-N 435.561 1.010 0 1 IDAF CCN(CCO)C(=O)c1ncccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701885 SOAGQDKHJFZMNP-UHFFFAOYSA-N 448.487 1.989 0 1 IDAF COC(=O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)n1 220755427 VKJSYJBYBSYYPO-UHFFFAOYSA-N 427.461 1.988 0 1 IDAF CCCCCC[C@H](O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@](C)(O)[C@]13O[C@@H]1[C@H](O)[C@]1(CO1)[C@@]23C 621430990 ZPQOVUSHRLAUDJ-SZTXAWADSA-N 438.561 1.944 0 1 IDAF COc1ccc(C=CC(=O)O[C@@H](C(=O)O)[C@@](O)(Cc2ccc(O)cc2)C(=O)O)cc1OC 2356421776 SQGQTKZMNQBRTK-UGKGYDQZSA-N 446.408 1.477 0 1 IDAF C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O 251032780 LGSYLXUJZZVIOI-USXIJHARSA-N 432.521 1.103 0 3 IDAF CC(C)(C)c1nc(CN2C(=O)C[C@]3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)no1 14976752 SYZBWTOXLKZZNP-HXUWFJFHSA-N 446.847 1.649 0 1 IDAF O=C(N[C@H](Cc1ccccc1)[C@@H](O)C(=O)O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1 27564207 GKOZTPMILPOVDI-KCZVDYSFSA-N 445.560 1.178 0 1 IDAF Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@@H](CNCC(=O)O)CC(C)C)cc1 28088810 YTPVTFYRAFQAAG-SJLPKXTDSA-N 425.551 1.353 0 1 IDAF CCCCNc1nc(NCC2CCCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49017920 CGSPVYOBPNXHKN-OYRIPWCXSA-N 434.541 1.642 0 1 IDAF O=C(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O)C1CCCCC1 72181352 CXEZMYKLGTVQQF-QTQZEZTPSA-N 445.520 1.924 0 1 IDAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CS(=O)(=O)C3)cc1 84713370 IYGRPQSJSHUJLP-CYBMUJFWSA-N 431.518 1.939 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 95906105 VNULUGLQCFNDCV-TYPHKJRUSA-N 447.557 1.326 0 1 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473090771 AFVRNFGFQFNDEH-DLBZAZTESA-N 431.504 1.881 0 1 IDAF N[C@@H](Cc1nc2ccc(OCc3ccccc3)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587221937 RTGLZCWAOWHHOJ-RDJZCZTQSA-N 440.456 1.446 0 1 IDAF 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)OC(C)(C)C 653913859 FKWXOMZZVNFGOG-DLHXQWNYSA-N 429.535 1.877 0 1 IDAF C[C@H](C(=O)N[C@H](C)CO)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772608790 GLZQZZZNKWIUSA-RVKKMQEKSA-N 431.512 1.940 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@@H](O)[C@H]2O1)N1CCOCC1 2356386490 KPCNPKIGGJAUKV-BEUFEYIVSA-N 444.450 1.330 0 1 IDAF COC(=O)[C@@H]1[C@H](C(=CC[C@H](O)C(C)(C)O)COC(C)=O)CC[C@@]2(C)C[C@@]1(O)CC[C@@H]2O 2356470358 YFLWESDPLOQEEL-VYAQIDIUSA-N 442.549 1.479 0 1 IDAF C[C@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c2ccccc2)C1=O 1892625 BQTUWUXJPAYSPB-KSFYIVLOSA-N 437.456 1.070 0 1 IDAF NCCCCNCCCCNCCCCN(CCCCN)CCCCNCCCCN 13438873 HUOFPHYVKJCTHM-UHFFFAOYSA-N 443.769 1.615 0 1 IDAF biogenic CCCCOC(=O)N[C@@H](CN(C)C(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O 13763400 PLZFKXOAWSFIFV-RDJZCZTQSA-N 447.492 1.292 0 1 IDAF CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1 35937565 ZTGSGGOQXOYBSA-OALUTQOASA-N 442.470 1.763 0 1 IDAF OC[C@@H]1O[C@H](n2cnc3c(NC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O 36273015 CCBDZINEVBVRPC-RLBWGYBJSA-N 431.452 1.620 0 1 IDAF COCCNC(=S)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1 43527455 WCNXWMKRQJFTAE-HSALFYBXSA-N 432.638 1.025 0 1 IDAF biogenic NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCC2)C(=O)[C@@H](O)CO)c1 117297543 GATXKKLWGGRITB-LRSLUSHPSA-N 429.561 1.478 0 1 IDAF N=c1nc(O)c2cc(CCNC(=O)c3cccc(C(=O)NCc4ccccn4)c3)[nH]c2[nH]1 1857616414 PCMQZZYOBBXXFL-UHFFFAOYSA-N 431.456 1.374 0 1 IDAF O=c1c2cc(Br)ccc2n(Cc2cn(Cc3ccccc3)nn2)c(=O)n1O 1857640932 WOBGDPYCFVQBMP-UHFFFAOYSA-N 428.246 1.851 0 1 IDAF CO[C@@H](C(=O)O[C@H](C)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc2ccccc12 1857652004 ARAUAPYQZOJCJZ-AUUYWEPGSA-N 436.468 1.906 0 1 IDAF COC(=O)[C@H](O)CS[C@@H]1CCC[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1 2356395956 YXJPFYMQMMDSJU-FABXCBLPSA-N 426.487 1.964 0 1 IDAF CCOc1ccc2c(c1)[C@H](Nc1ncnc3c1ncn3[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2 48998715 WERRUBKZVTWMKP-PRSHDDGFSA-N 441.488 1.326 0 1 IDAF CC(C)[C@H](Cc1cn(Cc2ccc(C(=O)O)cc2)nn1)C(=O)N[C@@H](CCCCN)C(=O)O 58660778 ZFYKXBBWZOQIRM-OALUTQOASA-N 445.520 1.538 0 1 IDAF in-vitro CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCO)C(=O)c1ccccc1 82210976 AIEMHQQMMSOUIU-SFTDATJTSA-N 445.560 1.434 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CCN(S(C)(=O)=O)CC1 95865846 PIVQWGNYCZQADS-SFHVURJKSA-N 447.557 1.755 0 1 IDAF COCCOc1cc(C(=O)O)nc2c(-c3ccc(O)cc3)nc(N3CCOCC3)nc12 169698800 ADBRPLRIKLEYTK-UHFFFAOYSA-N 426.429 1.957 0 1 IDAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cnncc4[nH]3)cccc12 586934619 HRABNQQBITVHHR-CQSZACIVSA-N 439.501 1.467 0 1 IDAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cccc(C(N)=O)c3[nH]2)cc1 586939785 FOHDEVKGWVIVOO-KRWDZBQOSA-N 441.513 1.612 0 1 IDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586962623 SZKSTZDMTRXBTL-SNVBAGLBSA-N 436.519 1.515 0 1 IDAF COc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3c(c2Cl)CCC3)cc1 1772615070 UOOBZXBFTKWEMJ-LKZJFHPWSA-N 434.916 1.943 0 1 IDAF COC(=O)C1=C(CN2CCNCC2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1 1857591608 JGNYPAWWISTLEA-OAQYLSRUSA-N 429.521 1.880 0 1 IDAF CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](C)[C@H](O)[C@](C)(O)[C@H](O)[C@@H]1C 2356598975 IOPKEIRLUYIXEC-ODYGKIDGSA-N 430.538 1.476 0 1 IDAF Cc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(=O)NCCN4CCOCC4)=CC3=N2)cc1 104010455 JETRTHIMQOROPF-FUHWJXTLSA-N 437.466 1.922 0 3 IDAF O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12 9692508 FVDQJELXSYOGOP-RDJZCZTQSA-N 446.554 1.876 0 1 IDAF COC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C 27999142 IXBBSGVZUPOAKN-XLSPSMHOSA-N 443.585 1.133 0 1 IDAF CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2CCC3(NC(=O)OCC(=O)O)CC2)cc1 35275390 WBCOLMYVEBTZOA-XDLFXBRMSA-N 429.429 1.504 0 1 IDAF in-vitro Cn1nnc([C@@H](NC(=O)n2c(=O)n(CCN3CCOCC3)c3ccccc32)C(C)(C)C)n1 40430897 NVBYFROLDYVANG-QGZVFWFLSA-N 442.524 1.004 0 1 IDAF CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCOCC3)[C@H](O)CC[C@H]2[C@]1(C)CO 43553809 SMQNOZLSZCNDOU-FXSVLNLJSA-N 440.581 1.924 0 1 IDAF biogenic Cc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)OCCN(CCN)CCO)C2)co1 82069350 BXAGGWJNLSQGIK-SFHVURJKSA-N 444.532 1.298 0 1 IDAF C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@H](CC(=O)NCCO)C(=O)N1 169333478 KDODNZUZOWRBPF-UYRIQDDCSA-N 434.508 1.887 0 1 IDAF COc1cc(N2CCNCC2)ccc1Nc1nc(N2CCCC2)n2ccnc2c1C(N)=O 200839026 AUTSGDWNNAEGAK-UHFFFAOYSA-N 436.520 1.590 0 1 IDAF CCOc1ccccc1N1CCN([C@@H]2NC[C@H]3C(=O)N(C4CCCC4)C(=O)N[C@@H]3N2)CC1 618016490 XHWKNHVRODNKRB-PIPMEXSNSA-N 442.564 1.120 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3Cl)[C@H](O)[C@H]2O1)N1CCC(F)(F)C1 2356293653 JESNYIJHIQEEIA-UIVXMWCNSA-N 431.867 1.368 0 1 IDAF C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O 4111249 LGSYLXUJZZVIOI-XIRDDKMYSA-N 432.521 1.103 0 3 IDAF COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCC(C(N)=O)CC4)ccc3c2=O)cc1 9936149 HABQPBXXSCJOTR-UHFFFAOYSA-N 436.468 1.084 0 1 IDAF CS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2C2CCS(=O)(=O)CC2)cc1 13560512 ZQMFAQUZGWLYJG-UHFFFAOYSA-N 429.476 1.412 0 1 IDAF CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COC(C)=O)C[C@H]12 27636337 QCAPBWBCTSUZSO-HTQGBYLWSA-N 431.773 1.514 0 1 IDAF OC[C@@H]1O[C@H](n2cnc3c(NC4CCCC4)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O 36272573 RHRLFFPQYQNNDT-MCNSXXNHSA-N 443.529 1.944 0 1 IDAF C[C@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@@H]12 59062970 CASMCXIOOWFXPJ-PQMHHOSISA-N 439.560 1.615 0 1 IDAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F)[C@H](C3)C2 66263549 FIYNKWKDUNGCAQ-WIKQTSLUSA-N 449.548 1.775 0 1 IDAF O=c1c(NCc2ccoc2)c2n(c(=O)n1CCN1CCOCC1)[C@@H](c1ccccc1)CN2 82208650 ZTRHKISUTLHXPA-LJQANCHMSA-N 437.500 1.562 0 1 IDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CCCC2)O1)NCc1ccncc1 95885123 OWOIZYIVTNHBFT-IVAOSVALSA-N 431.533 1.414 0 1 IDAF COc1ccc(CNC(=O)C[C@H]2C=C[C@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)cc1 95907004 MGVQPCDUKFLMMS-HKBOAZHASA-N 428.460 1.955 0 1 IDAF Cc1cc(-n2cnnn2)ccc1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1 96286300 SDGVLWXHBWHIQR-UHFFFAOYSA-N 446.511 1.571 0 1 IDAF CC(C)N(C(=O)[C@@]12[C@@H]3[C@@H]4[C@@]5(C(=O)O)[C@@H]([C@H]1[C@@]35I)[C@]42C(=O)O)C(C)C 254200544 ROJQONFGDNYZSI-SQMYNDONSA-N 445.253 1.467 0 1 IDAF CS(=O)(=O)c1cccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 586927146 UUWROUZXHFPNAD-UHFFFAOYSA-N 428.514 1.384 0 1 IDAF O=S(=O)(NCc1nc2cc(Br)ncc2[nH]1)c1ccc2c(c1)OCCO2 586942556 XDQRMUYAYVTMCL-UHFFFAOYSA-N 425.264 1.970 0 1 IDAF CN1CCN(C(=O)[C@H]2CCC[C@H](NCc3cccc4c3OCO4)CN(C)C(=O)C2)CC1 2356295999 ZPAOLZRGOZXFQI-HKUYNNGSSA-N 430.549 1.296 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@]2(O)CCCN2C(=O)[C@]1(O)[C@H]3O 2356334513 IMHUEQFKKFHEOM-AGMBJANBSA-N 427.457 1.073 0 1 IDAF COC1=C(C)C(=O)OC1=C1O[C@@H]2CCCN3[C@H]([C@@H]4C[C@H](C)C(=O)O4)C[C@H](O)[C@@H]3[C@@H]2[C@@H]1C 2356454579 PVVXZVZMHFPXJR-CYWGZIQSSA-N 433.501 1.876 0 1 IDAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3[C@@H](CCN3C3CCCCC3)N2C)CC1 2356852625 QRPQHNOJOOFTMP-KCZVDYSFSA-N 448.608 1.384 0 1 IDAF Cc1cccc(C)c1NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCCn1ccnc1 199237385 WJAVALAJMQBQQB-NRFANRHFSA-N 447.561 1.391 0 3 IDAF CC(C)C[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21 1553182 FFKAEWHVIHHSLK-ACRUOGEOSA-N 436.512 1.914 0 1 IDAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCCO)c1 4500137 SMAZQOXQOKKUIU-AZUAARDMSA-N 428.485 1.612 0 1 IDAF Cn1cnc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1 13859898 NJOYBVVACVXAAZ-SFHVURJKSA-N 432.546 1.835 0 1 IDAF CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN21 15707443 FNECYPYIJITHPV-BBWFWOEESA-N 437.997 1.873 0 1 IDAF biogenic CCCO[P@](=O)(N[C@@H](C)C(=O)OC)OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 28226739 GBEFLIFBOXKLBC-RJZJTGBASA-N 431.382 1.001 0 1 IDAF N=C(N)Nc1ccc(Cl)c(N2C[C@H](C(=O)N[C@H](CC(=O)O)c3cccnc3)CC2=O)c1 36269130 KGFVCXSYUNKTSY-IUODEOHRSA-N 444.879 1.725 0 1 IDAF CC(=O)O[C@@H]1C[C@@H]([C@@]2(C)CO2)Cc2oc(cc2C=O)[C@H]2O[C@]2(C)C[C@@H]2OC(=O)[C@]13O[C@@H]23 44403994 IBSBJNRWYFJSMO-MJAVACSZSA-N 432.425 1.658 0 1 IDAF O=C(NCC(F)(F)F)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCCC1 95880894 RPPLNSXHOKAOCB-GUDXXQAFSA-N 427.423 1.207 0 1 IDAF CC1(C)O[C@@H]2[C@@H](COC(=O)Cc3ccccc3O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 473125011 XWZHEIYZOFNNCQ-AEVYOOLXSA-N 441.444 1.318 0 1 IDAF CCN(CC)CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 653816295 BVGKZIKISRDYKC-UHFFFAOYSA-N 426.521 1.696 0 1 IDAF CC(=O)N1CC[C@@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1 1772607031 BCRKBKYEQVMCJU-RCDICMHDSA-N 438.536 1.114 0 1 IDAF NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCNCC3)cc2)s1 1857599684 JVNMLAGLZHGLNG-UHFFFAOYSA-N 443.616 1.109 0 1 IDAF COc1ccccc1CC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(C=CC(N)=O)cc3C(=O)N2C1 2356317349 JFULATDADWGZHZ-LPHOPBHVSA-N 448.479 1.088 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NCc3cccc(Cl)c3)CN12)NCc1cccnc1 2356852203 QNZQBTQWGSLUHM-PWRODBHTSA-N 441.963 1.863 0 1 IDAF CCOC(=O)CCNC(=O)N1CCC2(CC1)CN(c1ccc(C(=N)NO)cc1)C(=O)N2C 26173372 ZZLFPQWJTAPLRW-UHFFFAOYSA-N 446.508 1.360 0 1 IDAF CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3-c3ccccc3)O2)c(=O)[nH]c1=O 29403158 LRHPEUHNBULMRW-QZNHQXDQSA-N 449.507 1.773 0 1 IDAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C 82164974 XSXJMLLZEOGGIJ-HKUYNNGSSA-N 430.549 1.703 0 1 IDAF COCCOc1nc(N)c2nc(O)c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1 96932456 INQOBFHIRRTASU-UHFFFAOYSA-N 426.477 1.144 0 1 IDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586960401 BQIXDLUTTBFMMA-GFCCVEGCSA-N 443.533 1.244 0 1 IDAF COc1ccc2c(c1OC[C@@H](O)CN1CCN(C(=O)c3ccco3)CC1)CO[C@@H](C)C2=O 1857574550 JQZJGVVBQWKBKZ-HOTGVXAUSA-N 444.484 1.587 0 1 IDAF CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)NC1CCNCC1 36378351 WPIPDZMBFQYKLO-KRWDZBQOSA-N 441.532 1.574 0 3 IDAF CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 4099083 UOLJNXIDIXAGKF-UFYCRDLUSA-N 449.548 1.586 0 1 IDAF in-vitro CC(C)C[C@H](NC(=O)[C@H](O)c1ccc(Cl)cc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O 13819749 CGWGSKHRCDYCJD-KCQAQPDRSA-N 448.850 1.698 0 1 IDAF C=CS(=O)(=O)[C@H]1C[C@@](CCC(=O)OC)(C(=O)OC)N[C@H]1c1ccc(OC)c(OC)c1 40429617 LDEJZYJTSMNVOU-QRFRQXIXSA-N 441.502 1.530 0 1 IDAF CC1(C)N(O)C(c2ccc(OCC(=O)NCCCC[C@H](N)C(=O)O)cc2)=[N+]([O-])C1(C)C 40956672 UVBYXJJLTGJHHV-INIZCTEOSA-N 436.509 1.283 0 1 IDAF CN(CC(=O)OCCOCCN1CCNCC1)C(=O)c1csc(Nc2ccccc2)n1 82085766 BWFZEAQXQOMHAV-UHFFFAOYSA-N 447.561 1.424 0 1 IDAF O=C(Nc1nccs1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)C1CCCC1 95866655 XYTKUHSPYKRVAS-ZZCKCESHSA-N 428.514 1.624 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 95906250 HUPWIOGUXUSQPR-JBACZVJFSA-N 445.541 1.102 0 1 IDAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587181803 DLYJSBZYPYUMQV-MRVPVSSYSA-N 431.259 1.929 0 1 IDAF Nc1ccc(-c2ccc3nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c3c2)cc1N 587218364 GKBPOTNXLDXAIB-GOEBONIOSA-N 440.460 1.218 0 1 IDAF CN1[C@H](CCC(=O)NCc2cccs2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(CO)o1 2356867828 WWQOGDCRGAGDAD-QFIXIFRTSA-N 446.573 1.303 0 1 IDAF COc1ccc(C(=O)N[C@@H]2C[C@@H]3C(=O)NC[C@@H](CCC(=O)N4CCCCC4)N3C2)cc1 2356868686 XEOKSJOGULWBMY-QWFCFKBJSA-N 428.533 1.159 0 1 IDAF Cc1cccc2c1NC(=O)CN([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O 786758 GLVOEZLSPBPFED-JOCHJYFZSA-N 442.560 1.787 0 1 IDAF CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@H](=O)O 13733564 PVTPKXMAKXRUSO-BZSNNMDCSA-N 427.482 1.676 0 1 IDAF CC[C@H](C)[C@@H](NC(=O)C1CCN(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)CC1)C(=O)O 33934043 LEOVEARNUMKFIH-BOUXLOLZSA-N 428.533 1.892 0 1 IDAF biogenic CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N[C@@H](CC)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 36272771 VCUQGOSHXYKVAK-XJYKWNPCSA-N 440.504 1.015 0 1 IDAF CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@H](=O)O 53683128 RXYQLYCKZTXHTF-HNNXBMFYSA-N 440.499 1.235 0 1 IDAF in-vivo CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C 64708403 WDMKUTLEJONAPH-CZGNIMDHSA-N 445.608 1.153 0 1 IDAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccn3)O[C@@H](CO)[C@H]1O2 95900511 CLWRRFDHWRUPJJ-DUCQWWKISA-N 441.484 1.367 0 1 IDAF COc1cc(C=c2nc(O)c(=Cc3c(OC)cc(OC)cc3OC)nc2O)cc(OC)c1 253637396 HSHYBBXELSGITB-UHFFFAOYSA-N 440.452 1.588 0 1 IDAF Cn1c(=O)c(C(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)c(O)c2ccccc21 1772636248 HQFNRYIMEVOHSF-UHFFFAOYSA-N 434.496 1.713 0 1 IDAF CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CCO)CC3)cc2O1 1857603472 PUCGCLGXRSNVHZ-UHFFFAOYSA-N 436.516 1.809 0 1 IDAF COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(C=CCO)cc2OC)cc(OC)c1O 2356520353 KGKBPBGUUPLXPV-WOJBJXKFSA-N 436.457 1.905 0 1 IDAF O=C1[C@H]2C[C@H](O)CN2C2(CN(Cc3ccc(F)c(F)c3)C2)C(=O)N1Cc1ccccc1F 2356729608 VOJUXUMWVARMBV-OXJNMPFZSA-N 445.441 1.663 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccccc1 61946363 AYVSZOBZIZEFEA-NNMXDRDESA-N 429.565 1.935 0 3 IDAF NS(=O)(=O)c1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)cc1 8588928 HYCGKJIKZYMJQT-UHFFFAOYSA-N 439.497 1.046 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccco3)CN21)NCc1ccc(F)cc1 15707653 ARSLJVOYFVTKBZ-KSZLIROESA-N 428.464 1.186 0 1 IDAF biogenic COc1cc([C@@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)NCCO)cc(OC)c1O 24717293 HCCOIZIIFWTFMB-OAHLLOKOSA-N 442.468 1.863 0 1 IDAF biogenic C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C 95861991 LYKFHOCACWCXCW-NJNPRVFISA-N 448.608 1.678 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccncc2)O1)NCc1ccncc1 95885718 FIQBPAVSMAZNFW-LNRXMEIDSA-N 426.517 1.292 0 1 IDAF C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O 144387817 MXXLMDWJDJQNCZ-KXBFYZLASA-N 425.485 1.626 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc5c(c4)OCO5)nc23)N1 205032933 FJHDUTXZDXMWNM-MLPAPPSSSA-N 434.416 1.220 0 1 IDAF Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2nc(N3CCOCC3)ccc12 220438908 CEPCXJLEYCSPPV-UHFFFAOYSA-N 431.399 1.261 0 1 IDAF CCC(=O)OCN1C(=O)C(c2ccc(O)cc2)=C(c2ccc(O)cc2)[C@@]1(O)C(=O)OC 238787875 OUBJCXGNAKGNSK-JOCHJYFZSA-N 427.409 1.623 0 1 IDAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=C[C@H]4C(Cl)=CN[C@@H]4N=C3)CC1)C2 261150049 ORBPEPRDUUNUKH-YJBOKZPZSA-N 428.924 1.748 0 1 IDAF Cn1ccc2c(O)nc(N3CCC4(CC3)C(=O)N(CCO)c3cc(F)cc(F)c34)nc21 1857559620 MLYXNNKIUOWZAV-UHFFFAOYSA-N 429.427 1.829 0 1 IDAF CCN1C[C@@]2(C)CC[C@H](O)[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]2O)[C@@H]14 2356532490 MZXUDTSYASXIOP-ANGWTXFJSA-N 435.561 1.010 0 1 IDAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2Cc2ccc(F)cc2)N1C 2356819142 DZJCSYJVDUVEPE-ADYITMSISA-N 446.567 1.616 0 1 IDAF C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]21C[C@@H]2C(=O)N[C@](C)(O1)c1nc3ccccc3c(=O)n12 85601254 POEYRUBMWIOMTB-QPPKQEJQSA-N 443.463 1.220 0 3 IDAF CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 2492702 OHQAXYYQZGXWLH-SFHVURJKSA-N 432.521 1.668 0 1 IDAF CSCC[C@@H](NC(=O)C1CCN(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)CC1)C(=O)O 15958265 YPNGHVORCMSPKR-IEBWSBKVSA-N 446.573 1.599 0 1 IDAF biogenic COCCOc1cncc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NCC42CN(C)C2)c1 72107951 HFESUJIHZXOWFN-UHFFFAOYSA-N 446.511 1.584 0 1 IDAF O=C1CN([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)C(=O)c2ccccc2N1 82235437 HLJXQLCYNRYZBR-NRFANRHFSA-N 428.533 1.478 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccccc1Cl 95887135 WLNIOOYIEOTSJB-IZBJGVDFSA-N 436.936 1.892 0 1 IDAF Cc1csc2nc(C(=O)NCc3cccc(NC(=O)CCc4nc[nH]n4)c3)[nH]c(=O)c12 114400958 FOVJQTLLPOZKTJ-UHFFFAOYSA-N 437.485 1.912 0 1 IDAF C[C@H](Cc1coc(C(=O)Oc2ccc(C(=N)N)cc2)c1)C(=O)N[C@@H](CC(=O)O)C(=O)O 145977238 GLUNNQRGCXKATF-YGRLFVJLSA-N 431.401 1.006 0 1 IDAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2nnn(C)n2)n2c1COCC2)c1ccccc1 146130707 QUIIABVJOCTSBL-RHSMWYFYSA-N 437.504 1.914 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4cccc(OCCCO)c4)nc23)N1 205017433 TXBFPRVTKAITKV-ZDLGFXPLSA-N 434.456 1.912 0 1 IDAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(CO)cc4[nH]3)CC2)CC1 586956037 RJTFIUPULAYIID-UHFFFAOYSA-N 435.550 1.368 0 1 IDAF COC(=O)N1c2c(ccc3c2OCO3)[C@]23[C@H]4N5CCC[C@]46CC[C@]12[C@](O)(C6)OC(=O)[C@H]3C5 653719567 ODZZMZFWEHWQBP-LTDCGVASSA-N 440.452 1.502 0 1 IDAF CCn1c(=O)n(Cc2cc(C)on2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21 1857601533 KFMMUYOIQZVTHD-UHFFFAOYSA-N 436.465 1.308 0 1 IDAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)[C@H](O)CCc2ccccc2)[C@H]1NC(C)=O 1857656361 DCAWJCRARJUWBP-DXBBTUNJSA-N 446.544 1.958 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@H](O)[C@H]2O1 2356315168 BCBJHPGOMDWOFD-DRACIFKTSA-N 448.438 1.113 0 1 IDAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NC[C@H]2COc3ccccc3O2)C1 253995098 OGYKUVRWKQCIGK-SJORKVTESA-N 448.545 1.394 0 3 IDAF CCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ncccn4)CC3)nc2s1 26027867 IFTKFQOWJSYLHC-UHFFFAOYSA-N 431.591 1.829 0 1 IDAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(CCN)c2=O)[C@H](c2ccccc2)CN3)cc1 82208789 HZSCQCHCICJUKC-IBGZPJMESA-N 434.500 1.554 0 1 IDAF CCC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccc(C(=O)N(C)C)c3)cc1)[C@@H]2CO 95795588 ORHTZFNODFFAPF-DPLHUUCSSA-N 435.524 1.963 0 1 IDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1CCC1 95884722 LSLACQNLROYRKW-IIMDRIAPSA-N 446.500 1.224 0 1 IDAF CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)CC5CC5)ccc4O[C@@H]3[C@H](CO)O2)CC1 95900179 UJBMHCLCDUZLRI-GOSIJUEPSA-N 443.544 1.584 0 1 IDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cn3nc4ccccn4c3=S)c2)[C@H](O)[C@@H](O)[C@@H]1O 96175386 RYJFPOBCDJEKHC-LHKMKVQPSA-N 437.905 1.082 0 1 IDAF CN(C)C(=O)Cn1c(=O)c(C(=O)NC2CC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21 148701255 HFZMUFCMKBURCR-UHFFFAOYSA-N 438.459 1.812 0 1 IDAF C[C@H]1COC[C@H](C)N1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1 219335968 DNBPRGCUSJNFMA-RYUDHWBXSA-N 439.442 1.985 0 1 IDAF CC(=O)O[C@@H](C)[C@@H](/C=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CC=CC(=O)O1)OC(C)=O 238741707 MMNBRQJCWMECEK-XZTGAOHVSA-N 426.418 1.161 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)cc(F)c2[nH]1 587223189 WAHXIWIGUHUPLB-IUCAKERBSA-N 431.218 1.289 0 1 IDAF O=C(O)CNCCNCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587228523 DWYBOBCEFQLSKJ-UHFFFAOYSA-N 437.909 1.781 0 1 IDAF CN1CCC(N2CCC[C@@H]2c2nc(C3=C[C](N4CCC(C(N)=O)CC4)NC=C3)no2)CC1 2356821188 FJNMGDNICAZVBY-LJQANCHMSA-N 440.572 1.488 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)C1CCCCC1 95604902 AHKBAATWJXKTGZ-OPYAIIAOSA-N 449.596 1.841 0 3 IDAF O=C(NCCN1CCOCC1)C1=CNN2C1=N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 104032925 QCZZWLNBTPUASB-DZGCQCFKSA-N 429.468 1.675 0 3 IDAF Cc1cccc2c1O[P@](=O)(OC[C@@H](CO)CCn1cnc3c(=O)[nH]c(N)nc31)OC2 3637074 VIOAGUPGYKDILY-FCJAZMSBSA-N 435.377 1.743 0 1 IDAF CC[C@H](C)[C@H](NC(=O)c1cccc(CN)c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO 13818735 LXJSHWJYJOFWTE-HYVJGQCMSA-N 439.556 1.969 0 1 IDAF NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1 20209246 REZFVXUHBRWVQD-UHFFFAOYSA-N 449.554 1.154 0 1 IDAF C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O 27308265 ZMQRJWIYMXZORG-KGGDRGNMSA-N 430.390 1.055 0 1 IDAF in-man COc1ccc(CNC(=O)CCCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1OC 95564875 CFMCOSAPUATBRS-UHFFFAOYSA-N 434.518 1.363 0 1 IDAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)c3cccnc3)[C@H](CO)O2)cc1 95905306 MMLQXIDLCPRRRW-HOJAQTOUSA-N 433.530 1.397 0 1 IDAF O=C(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccccc1F 95908181 RDGNRWNQTDLRBG-IPELMVKDSA-N 432.496 1.907 0 1 IDAF COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cn1 113569473 QCDGVTOIFUWTJU-KRWDZBQOSA-N 440.504 1.244 0 1 IDAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(S(C)(=O)=O)cc3[nH]2)[C@@H](C)O)cc1 586935299 LFNLMDVCTIZETJ-DIFFPNOSSA-N 439.515 1.375 0 1 IDAF Cc1cc(-c2ccc(=O)n(CC(C)C)c2)ccc1S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 1857652059 PVYKJCKZAHWXSD-QAGBHRCTSA-N 435.542 1.372 0 1 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CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)C4CC4)c(=O)oc3c2C)OC1(C)C 1857555858 IPYAFTPSGMDOKZ-LTVCHDBBSA-N 433.457 1.700 0 1 IDAF CC(=O)O[C@@H](C=C[C@@H]1CC=CC(=O)O1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)OC(C)=O 2356562893 IIGKKKGWVQSBLY-LWGKJQCJSA-N 426.418 1.161 0 1 IDAF OCCNc1nc2c(N3CCCC3)nc(N3CCNCC3)nc2nc1NCc1ccccc1 6041267 PPEZZSQRYRYFMC-UHFFFAOYSA-N 449.563 1.446 0 1 IDAF N=C(N)N1CCC(OCC[C@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCCC2)CC1 13473945 FOTULSFTUPGWSA-MJGOQNOKSA-N 437.585 1.508 0 1 IDAF COC(=O)[C@@H]1CSCc2ccccc2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 13559772 ZLAWDQOPWUTEAN-GJZGRUSLSA-N 438.502 1.641 0 1 IDAF O=c1cc(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)O)cc(O)c12 14757039 WFETZDMFLGONLW-UHFFFAOYSA-N 446.367 1.234 0 1 IDAF biogenic O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3cccc(Cl)c3)CN21)NCc1cccnc1 35442283 QNZQBTQWGSLUHM-HBMCJLEFSA-N 441.963 1.863 0 1 IDAF biogenic Cc1nc(N)ccc1CNC(=O)CCN1C(=O)[C@H](NCC(=O)O)CSc2ccccc21 43059106 COVYNCWQXSDWGG-OAHLLOKOSA-N 443.529 1.160 0 1 IDAF CC[C@H](COC)Nc1nc(N2CCN(C(=O)COC)CC2)nc2cc(OC)c(OC)cc12 82118382 RFQGXEKWILHRFX-OAHLLOKOSA-N 447.536 1.779 0 1 IDAF CCOP(=O)(OCC)[C@@H]1C[C@@H](n2cc(Cn3cnc4c(N)ncnc43)nn2)ON1C 82154444 UGSXPFYVEMIEGK-QWHCGFSZSA-N 437.401 1.406 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)CC1CC1 95859302 HNQMRPXTLMLLEW-YZVOILCLSA-N 439.578 1.620 0 1 IDAF COC(=O)c1ccc2nc(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)[nH]c2n1 586956978 NIZKJEBJDRSBRN-UHFFFAOYSA-N 446.485 1.365 0 1 IDAF CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587452803 PUGHIQJUFCOQKD-PDXHDDNESA-N 443.477 1.904 0 1 IDAF CS(=O)(=O)[C@@H](F)c1cc(-c2c[nH]c(=N)cc2C(F)(F)F)nc(N2CCOCC2)n1 1857755005 ZOYZFTSLCZYTBR-CQSZACIVSA-N 435.403 1.819 0 1 IDAF COc1ccccc1CN1CC2(C1)C(=O)N(Cc1ccc(C)o1)C(=O)[C@H]1C[C@@H](O)CN12 2356293212 DVFFBKGYYIBZRW-IEBWSBKVSA-N 425.485 1.155 0 1 IDAF Cc1c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1C 2356330313 IEPVEYMMGKOIOY-ZGMBGRQQSA-N 444.436 1.003 0 1 IDAF C[C@H](C(=O)NCCN1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@@H]2[C@@H]1O 2356831526 JQAFYKCJUTUGDU-LIVCECRTSA-N 443.654 1.576 0 1 IDAF Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)C[C@@H]2C)c1 4057417 PJIVAZCKFCNEMT-INIZCTEOSA-N 442.541 1.445 0 3 IDAF CC(C)C[C@H](N)C(=O)N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H]1C 28224654 PCKRPVHGBBTBEG-MZPVMMEZSA-N 445.495 1.635 0 1 IDAF Nc1ncnc2c1nc(Sc1ccccc1)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 169322954 JCMSQLRMYUNFRN-SDBHATRESA-N 437.374 1.334 0 1 IDAF OCCCc1cn(C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 169353812 CSUMERSQNWQRFA-OAQYLSRUSA-N 447.490 1.298 0 1 IDAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)CO 299882167 PGWHTUARVSOXCJ-WMQCIHAUSA-N 426.513 1.921 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)c(F)cc2[nH]1 587218514 HFIAMCRVTATVDZ-BDAKNGLRSA-N 431.218 1.289 0 1 IDAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(c3ccccc3O)CC2)C1=O 653687631 NGVNEHHOLPWYCA-MBSDFSHPSA-N 442.491 1.481 0 1 IDAF O=C(C[C@]1(C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)c1ccc(O)cc1 963223400 QFVKXFWGMFPFLV-AUSJPIAWSA-N 448.401 1.904 0 1 IDAF CC=C(C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)C=C(C)CC)[C@@H](O)[C@@H](O)[C@H]1OC(=O)C(C)=CC 2356332365 BVHSIMOPFXDATD-BIEDPOGDSA-N 440.489 1.107 0 1 IDAF Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 8591159 WHIMEJNUNHPGSR-UHFFFAOYSA-N 434.905 1.689 0 3 IDAF O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O 3821448 VJMGHCZAAFBQOG-MOPGFXCFSA-N 439.468 1.242 0 1 IDAF NC(=O)C(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1 4235874 NFHYVRQRFLZCCB-MRXNPFEDSA-N 446.385 1.463 0 1 IDAF biogenic N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(O)cc4c3)C2=O)c1 13800248 GPOFUALKQOPBLY-FQEVSTJZSA-N 438.509 1.909 0 1 IDAF COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)ccc1OC(CO)CO 14689363 OMSJTUGBHSQCRP-AVRDEDQJSA-N 434.485 1.570 0 1 IDAF biogenic CSCC[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 24985133 HWTSIUCMYWYGMD-QZTJIDSGSA-N 441.509 1.796 0 1 IDAF biogenic C[C@H](NC(=O)C1=C[C@H](Oc2ccc3ccccc3c2Br)[C@@H](O)[C@@H](O)C1)C(N)=O 25428821 KKOKLXZEJKHJLI-WHJNVQRBSA-N 449.301 1.392 0 1 IDAF biogenic CCC(CC)O[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12 26566938 ZUWAMMQZVUTCCM-DOTOQJQBSA-N 431.507 1.316 0 1 IDAF O=C(O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1 36375625 ZKPSARIKWOESHC-OAQYLSRUSA-N 433.482 1.912 0 1 IDAF CN1CCN(CCCNC(=O)CNC(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1 82084866 OVSCLCVCYYLHSI-UHFFFAOYSA-N 435.981 1.947 0 1 IDAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CC1 95880418 ZVSYZXRKXBCKQG-LGKPFJOYSA-N 447.535 1.942 0 1 IDAF COc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1 103261983 RDTONLWFDGWBHH-UHFFFAOYSA-N 435.458 1.836 0 1 IDAF Nc1nc(C(F)(F)F)cc(=O)n1Cc1cn(-c2n[nH]c3nc(C(F)(F)F)ccc23)nn1 169351927 HIKJHNMFXQLPDM-UHFFFAOYSA-N 445.287 1.763 0 1 IDAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc5cn[nH]c5cc4[nH]3)CC2)CC1 586955047 DNZZEDRCVQTSJE-UHFFFAOYSA-N 445.549 1.752 0 1 IDAF NC(=O)[C@@H]1CC(F)(F)CN1C(=O)C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1 1857598400 XKQFQUJYLVPYDW-HNNXBMFYSA-N 438.866 1.859 0 1 IDAF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@H]1C(=O)c1c2c(cn(O)c1=O)[C@@]1(O)CC[C@H](O)[C@@H](O2)[C@H]1O 2356418087 XFLQCMDKBYZBJL-CVLWFLKLSA-N 445.512 1.607 0 1 IDAF CCC(=O)CC[C@@]12CO[C@@]34C(=O)CC[C@H]1CN(C)C[C@]32C[C@@H](C(=O)OC)[C@@H]4CC(=O)OC 2356859407 SUIPXCJDNMFYTQ-DWVFYIOVSA-N 449.544 1.784 0 1 IDAF C[C@H]1CCC[C@H](NC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)[C@@H]1C 4102115 UPTOPFRVQHSYLM-SCTDSRPQSA-N 443.610 1.723 0 1 IDAF CCCC[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 14853726 RQVHZRRXZBBXMY-UJQKECMMSA-N 436.461 1.103 0 1 IDAF biogenic C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(SC)c3)CN21 15708455 AUJIELKYNKZBSN-JZXOWHBKSA-N 429.546 1.001 0 1 IDAF biogenic O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)Nc1cccc(OCCF)c1 39127317 DQXBKUVWJSZHSI-UHFFFAOYSA-N 427.388 1.845 0 1 IDAF in-vivo CCc1cc2cc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1 84690745 VEEGVVLGZPWMPQ-NODPJGRNSA-N 433.896 1.906 0 1 IDAF O=C(C[C@@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(F)cc1 95905982 OJKPHETYUXGHNN-WFXMLNOXSA-N 444.459 1.899 0 1 IDAF CCCC[C@H](O[P@@](=O)(CC[C@@H](N)C(=O)O)Oc1ccccc1)C(=O)NCC(=O)O 103233385 GTWJLOPTCJSWGL-NXRFCRFCSA-N 430.394 1.837 0 1 IDAF O=C(NCCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1c[nH]c(=O)o1 150337566 IKEDPSMWEXUYKV-UHFFFAOYSA-N 443.287 1.959 0 1 IDAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](NCc4ccncc4F)[C@@H]3O)c2cc1OC 2356297401 TXYXPHFMCSBBCW-SYAJIYQZSA-N 430.436 1.403 0 1 IDAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O 48999282 RHRLFFPQYQNNDT-WVSUBDOOSA-N 443.529 1.944 0 1 IDAF OC[C@H]1O[C@@H](n2c(-c3cccs3)nc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49032471 JDRLAFBVGCUUKN-TXRZWFJJSA-N 439.497 1.778 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)N1CCCCC1 95887748 HWBWJNULPIZKLY-JSXRDJHFSA-N 434.508 1.978 0 1 IDAF CN[C@@H](C)C(=O)N[C@@H]1CS(=O)(=O)c2ccccc2N(CCCCc2ccccc2)C1=O 144187972 RVYZVHZENJHUGW-PKOBYXMFSA-N 443.569 1.923 0 1 IDAF COc1cc(C=c2nc(O)c(=Cc3cc(OC)c(OC)c(OC)c3)nc2O)cc(OC)c1 253636843 BWXCCOQGLRZQAH-UHFFFAOYSA-N 440.452 1.588 0 1 IDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)(c2cc(S(N)(=O)=O)cn2C)N1 587840816 MRXQRQQLDSCZFR-VPTHRUTESA-N 446.298 1.437 0 1 IDAF Cc1c(C(=O)N2CCCN([C@H](C)C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857598141 JWSZMSIJOBYMLN-CYBMUJFWSA-N 437.426 1.615 0 1 IDAF O=C(NCc1ccccc1)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@H]1O 2356443698 VNEMDUSAWNAMTP-SMYFESCOSA-N 439.459 1.029 0 1 IDAF CCOC(=O)C1CCN(c2c(N3CCN(c4ccccc4OC)CC3)c(=O)c2=O)CC1 4905794 ISHLQZUFFOLUBT-UHFFFAOYSA-N 427.501 1.397 0 3 IDAF N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(N)ccc4c3)C2=O)c1 26666246 FTEBBGMQNQCYMO-SFHVURJKSA-N 438.513 1.180 0 1 IDAF COc1c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 59737506 HCWDWJFVGNXGNS-GRWQBOLJSA-N 446.408 1.086 0 1 IDAF biogenic COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)s1 206067165 NAWJIZGXRDGKRF-XGWLOPGHSA-N 442.917 1.451 0 1 IDAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1 586920550 UFXBJDNIPLXMMU-NSHDSACASA-N 426.391 1.550 0 1 IDAF CN(C)S(=O)(=O)c1ccc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2c1 586954620 DUYRUVARNWHQNQ-UHFFFAOYSA-N 449.558 1.380 0 1 IDAF N[C@H](Cc1nc2cc(Br)cc(Cl)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587221076 URYDTPXYFQWCRE-BDAKNGLRSA-N 447.673 1.283 0 1 IDAF COc1ccc2cc([C@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c(OC)nc2c1 963215278 AGWNSHDKKJNGAM-BJLQDIEVSA-N 433.468 1.822 0 1 IDAF O=C(O)C1=C[C@]2(c3cc(Cl)ccc3O1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963217233 PHIMUPOQYIHHQH-RXSFTSLZSA-N 440.843 1.426 0 1 IDAF C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)c(Cl)c2)C1=O 1857543597 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CC(C)(C)OC(=O)/C=C/C1=C(C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@@H]2S(=O)(=O)C1 27984251 HMIPDTUGLHDMRW-OOVWGKADSA-N 432.454 1.298 0 1 IDAF Nc1ccccc1S(=O)(=O)N1C[C@H](n2c(=O)[nH]cc(F)c2=O)OCc2ccccc21 29128415 JLDWDYLOADCWDN-QGZVFWFLSA-N 432.433 1.182 0 1 IDAF OC[C@H]1O[C@@H](n2cnc3c(NC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O 49000215 CCBDZINEVBVRPC-UGTJMOTHSA-N 431.452 1.620 0 1 IDAF CC(=O)NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)c(Br)c32)N1 70460172 FXLYXLFCTRGBDR-YVMONPNESA-N 445.071 1.006 0 1 IDAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNC(=O)Cc2ccccn2)O[C@@H]1CO 95907783 AOZMTWDNWAPOQA-YFVAEKQCSA-N 442.516 1.869 0 1 IDAF COc1cccc2c1CCC1(CCN(c3nnc(-c4nnn(CC(=O)O)n4)s3)CC1)O2 143369003 ALWPCDCARJTZHG-UHFFFAOYSA-N 443.489 1.649 0 1 IDAF C[C@@H](Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2F)co1)C(=O)N[C@@H](CC(=O)O)C(=O)O 145976219 WPJPRSALESMYJQ-XPTSAGLGSA-N 449.391 1.145 0 1 IDAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)C1=O 653711568 SHGFDVMIHXXUBC-OFNKIYASSA-N 444.482 1.915 0 1 IDAF 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169304427 CLJUXOSYNIMXSO-GBPOLFSSSA-N 426.444 1.951 0 1 IDAF COc1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1 169351266 QVQWZOSZWYYZDA-UHFFFAOYSA-N 437.303 1.280 0 1 IDAF CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@]5(C[C@H]6OC)[C@@H]5OCO[C@]5([C@@H](O)[C@@H]32)[C@@H]14 255280322 XFLXGAXDPDOUID-AHXROALJSA-N 449.588 1.664 0 1 IDAF CCCCN(C(=O)CN(C1CC1)[C@H](C)c1ccccn1)[C@@H]1C(=O)NC(=O)N(CCC)[C@@H]1N 618015446 JPZOFGPXVFKUOQ-CZAAIQMYSA-N 444.580 1.851 0 1 IDAF O=C1N=c2ccc(S(=O)(=O)NCCCN3CCC(Cc4ccccc4)CC3)cc2=N1 618016672 COZTVTDNALTTOL-UHFFFAOYSA-N 426.542 1.683 0 1 IDAF CN(C)c1ccc(S(=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)nc2)cn1 1772601855 CNPZEERMDBIOLD-UHFFFAOYSA-N 436.497 1.953 0 1 IDAF CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCNC(=O)C3)n2c1 1857656887 YZEJKTKDIINVMK-UHFFFAOYSA-N 433.921 1.958 0 1 IDAF COc1ccc(CN[C@H]2CCC[C@H](C(=O)NCc3cc(C)on3)CC(=O)N(C)C2)cn1 2356290190 LMKOLTPGRDHBFU-ROUUACIJSA-N 429.521 1.810 0 1 IDAF O=C(NCc1cccs1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(Cl)cc3)[C@H]12 2356313165 SBWSBHVVTUFBSW-JJTUDDRGSA-N 437.974 1.891 0 1 IDAF C[C@]12[C@@H](O)C[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 2356422991 ZPIIXVYSZMGSSR-QIJTVZMBSA-N 432.513 1.363 0 1 IDAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1 2356800111 PRNMEQREUWHXQI-PDYCBTQDSA-N 430.409 1.381 0 1 IDAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(C)cc3)[C@H]21 2356854118 RLPVIQFLPADNGJ-DIZVHYTASA-N 441.553 1.493 0 1 IDAF CN(CCN1CCn2c1nc1ccccc12)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1 604417 HXRLOFWFSFUTCT-UHFFFAOYSA-N 449.558 1.549 0 1 IDAF COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)c1cccs1 5398463 AUGMODKWGVBKOY-CJNGLKHVSA-N 447.488 1.532 0 1 IDAF biogenic O=C(CCc1nc(CN2CCN(S(=O)(=O)c3cccs3)CC2)no1)N1CCCC1 20562323 SDAZGQTVSNJMIC-UHFFFAOYSA-N 439.563 1.193 0 1 IDAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4nccs4)CC3)c(F)c2)C(=O)O1 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COc1ccc([C@@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)nn1 146298192 DBRMKKSVHPLIOJ-BTYIYWSLSA-N 437.504 1.610 0 1 IDAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N(CCO)CCO)cc2F)cn1 212154823 RTSMPOVLJHQSKR-UHFFFAOYSA-N 432.477 1.507 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(OCCN(C)C)cc3[nH]2)[C@@H](C)O)cc1 586938267 PUMBIRRKCABPQL-JLTOFOAXSA-N 448.545 1.912 0 1 IDAF CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587354289 APAIPKXHAIDQCY-SMAKAQOGSA-N 432.400 1.313 0 1 IDAF COc1ccc2c(c1OC[C@@H](O)CN1CCN(C(=O)c3ccco3)CC1)CO[C@H](C)C2=O 1857574549 JQZJGVVBQWKBKZ-CVEARBPZSA-N 444.484 1.587 0 1 IDAF Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([N@]3CC3(C)C)[N@@]3CC3(C)C)O2)c(=O)nc1O 1857626740 GBGGASNAWLREPF-HEQGXCIXSA-N 428.426 1.219 0 1 IDAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccc(C)o2)C(=O)[C@H]2C[C@H](O)CN23)cc1 2356499618 HGORSZNODNTMTH-FXAWDEMLSA-N 425.485 1.155 0 1 IDAF CC(=O)O[C@@H]([C@@H](C)OC(C)=O)[C@H](OC(C)=O)[C@@H](C=C[C@H]1CC=CC(=O)O1)OC(C)=O 2356562895 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Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2cccc(F)c2)n1 95561189 IUBVFVIHMGDKMU-PMACEKPBSA-N 444.580 1.705 0 1 IDAF Nc1ncnc(N2CCN(C(=O)[C@H](N)Cc3ccc(Cl)cc3)CC2)c1Br 103238983 OWZITGLREJNFEI-CYBMUJFWSA-N 439.745 1.693 0 1 IDAF CN(C)c1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4nccn4c3)nc2)cn1 223403493 LFLOVKFDQNMRFZ-UHFFFAOYSA-N 437.485 1.348 0 1 IDAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H](OC(=O)/C=C(\C)CC)[C@@H](O)[C@H]1O 473145935 BVHSIMOPFXDATD-ZBXFVIBRSA-N 440.489 1.107 0 1 IDAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cnnc(O)c4[nH]3)c2c1)N1CCOCC1 586961148 PXTFOPUYKLXXHQ-UHFFFAOYSA-N 428.430 1.000 0 1 IDAF COc1ccccc1-c1ncc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cn1 963225418 UOICNYJHNHUKBI-ABSDTBQOSA-N 430.468 1.723 0 1 IDAF CC(=O)Nc1nccc(-c2cccc(NC(=O)CCCCCNC(=O)[C@@H](N)CN)c2)n1 1772653886 GJKJCLQZFIHZGS-KRWDZBQOSA-N 427.509 1.003 0 1 IDAF CCOC[C@@H]1C(=O)[C@]23[C@@H](O)[C@@H]1CC(=O)[C@@H]2[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O 2356565607 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DKWZNQLDENRBKU-JOCHJYFZSA-N 438.536 1.116 0 1 IDAF C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(=N)[nH]c3ccccc32)n1 1857773711 WUKXXNDHUPAUSS-CYBMUJFWSA-N 428.518 1.487 0 1 IDAF CN1CCC(N2CC[C@@H]3[C@@H]2C(=O)NC[C@@H](CCC(=O)NCc2ccccc2)N3C)CC1 2356838215 LRFUQMJMYFPLEV-MQSCRBSSSA-N 427.593 1.050 0 1 IDAF O=C(NCc1cccnc1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3cccc4ccccc34)[C@@H]21 2356848411 PEMKBCSPGLPXQA-KHSAKVFQSA-N 448.548 1.725 0 1 IDAF COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O 12480390 NUKMQUYMDUQDSR-MAUKXSAKSA-N 449.529 1.099 0 3 IDAF Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 13586783 QLSVPQAGJDLITE-HNNXBMFYSA-N 441.444 1.057 0 1 IDAF Cc1nnc(C(=O)[C@@H](NC(=O)Cn2c(-c3ccc(F)cc3)ncc(N)c2=O)C(C)C)o1 13862566 LEXJSXKKHDABRR-INIZCTEOSA-N 428.424 1.347 0 1 IDAF CCOCCOCCOC(C)(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1 26501478 ABNOPEUYFWYECM-UHFFFAOYSA-N 432.520 1.697 0 1 IDAF O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1CCN(c2nc(-c3ccccc3)ns2)CC1 29131074 GEUMIEIEKKCMCZ-ROUUACIJSA-N 440.573 1.454 0 1 IDAF COc1ccc(C[C@@H]2NC(=O)[C@H]3C[C@H](NS(=O)(=O)c4cccs4)CCN3C2=O)cc1 33674705 HWGSPWYIALLIIC-HYVNUMGLSA-N 449.554 1.136 0 1 IDAF biogenic CCCCc1c(O)n(Cc2ccc(F)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O 34090829 CTOPXJCOVKFHFO-UHFFFAOYSA-N 427.436 1.282 0 1 IDAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)NC[C@@H]1C 95687398 FJULPRZAUVEBKO-AVYPCKFXSA-N 427.505 1.823 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)S(C)(=O)=O 95726924 IBNYWMPBUFPLGG-YZVOILCLSA-N 448.545 1.255 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1cccc(O)c1 95834386 HYDPWGICXZADLJ-NPPFBWRTSA-N 445.564 1.640 0 1 IDAF O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 100506724 KFLFJDFLCLHVQZ-ACNSSQCRSA-N 438.505 1.986 0 1 IDAF CC[C@@H](C)[C@@H](C(=O)OC)N1CCCO[P@]1(=O)COCCn1cnc2c(N)ncnc21 299811036 NWKSTXQENRKDTP-PWZVPDBLSA-N 440.441 1.886 0 1 IDAF CC1(C)O[C@@H]2[C@@H](COC(=O)Cc3ccc(F)cc3)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 473123263 UUAXAYWYPGZYTO-AEVYOOLXSA-N 443.435 1.751 0 1 IDAF COC(=O)c1cc2[nH]c(-c3nc(O)nc(O)c3I)nc2cc1OC 587182553 QHJPGJCUJYMFNX-UHFFFAOYSA-N 442.169 1.831 0 1 IDAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1CCCN1C(=O)[C@H]2[C@@H](N=CN2C)N(C)C1=O 587651127 LEVWDSJLMOXUKQ-MSOLQXFVSA-N 431.518 1.375 0 1 IDAF CN1CCN(CCNC(=O)c2ccn3c(NCc4ccc(NC(=N)N)cc4)cnc3c2)CC1 653780391 PIDVUWFEEVNNIO-UHFFFAOYSA-N 449.563 1.229 0 1 IDAF COc1cc2c(cc1OC[C@H](O)CN1CCN(C(=O)c3ccco3)CC1)CO[C@H](C)C2=O 1857567694 RSLVWNYMSGQWIE-NVXWUHKLSA-N 444.484 1.587 0 1 IDAF CC(=O)CNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O 1857598658 WPJVJIWFDRRKJW-QRXRQMIZSA-N 434.399 1.063 0 1 IDAF CC[C@@H]1C(OC)=CCCCN2C(=O)[C@@]3(C[C@@H]2[C@@H]2C[C@H](C)C(=O)O2)OC(=O)[C@H](C)[C@@H]3[C@H]1O 2356403355 GWFZUOAXYRUXPS-GYIQUIPNSA-N 435.517 1.798 0 1 IDAF Cn1cc(C(=O)NCCN2CCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 9724448 JKSKICMMUBGIRQ-UHFFFAOYSA-N 432.546 1.149 0 1 IDAF COCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2ccccc2)c1=O 25217857 TZIUBBCMXQQBAF-CVEARBPZSA-N 431.514 1.631 0 1 IDAF biogenic COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccccc3)O[C@H]2CO)c1 95666946 VMNQMYFNQJOFMA-GIVPXCGWSA-N 446.525 1.365 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1 95853922 OXEXJQBKFKRABA-FCEWJHQRSA-N 433.530 1.622 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)c1ccccc1 95861317 KNHKBBCFGVHHOP-DBXWQHBBSA-N 443.548 1.575 0 1 IDAF O=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO)c1cnccn1 95907830 SHTOUEUZCCPVBJ-HLIPFELVSA-N 426.452 1.603 0 1 IDAF O=C(NCc1ccc(CN2CCN(CCO)CC2)cc1)c1csc2nc[nH]c(=O)c12 96933975 QFULYNQGRGWSJZ-UHFFFAOYSA-N 427.530 1.025 0 1 IDAF Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N[C@@H]1CCOC1 150053123 SUPYFVMUZAUCPL-CYBMUJFWSA-N 449.475 1.392 0 1 IDAF C[C@@H](CO)NC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772608789 GLZQZZZNKWIUSA-RLFYNMQTSA-N 431.512 1.940 0 1 IDAF CS(=O)(=O)CCNC(=O)c1cccc(C(=O)Nc2cc(CN)cc(C(F)(F)F)n2)c1 1857615687 ZSLYHCHVPVUTFX-UHFFFAOYSA-N 444.435 1.586 0 1 IDAF COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(C=CCO)cc2OC)cc(OC)c1O 2356520352 KGKBPBGUUPLXPV-VQTJNVASSA-N 436.457 1.905 0 1 IDAF CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 13450021 XVGRLDBRDUPFAC-STQMWFEESA-N 425.448 1.924 0 1 IDAF COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=Nn1c(n[nH]c(=O)c1=O)C2 27209203 NAKIEDSRXIKFHS-UHFFFAOYSA-N 443.257 1.916 0 1 IDAF CN1CCN(S(=O)(=O)c2ccc(-c3cncc(C(=O)Nc4cccnc4)n3)cc2)CC1 95572809 ASRIFPXMVVOYPY-UHFFFAOYSA-N 438.513 1.727 0 1 IDAF CC/C=C1\C[C@@H]2C=Nc3ccc(O[C@H]4O[C@@H](C)[C@H](NC)[C@@](C)(O)[C@@H]4O)cc3C(=O)N2C1 238764489 JEZZKSQFJNWDCY-ODCIKARBSA-N 429.517 1.777 0 1 IDAF CN(C)CCn1c(=O)c(=Cc2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccccc21 299808233 DYQUPEWWEWCFBW-UFHKUIRSSA-N 435.505 1.180 0 1 IDAF C/C=C(\C)C(=O)O[C@H]1C[C@@]23CO[C@@H](C[C@](C)(C=C4OC(=O)C(COC(C)=O)=C41)O2)[C@@H]3O 1857617044 MUYIWAHLCDRZAU-VGHPIHCNSA-N 434.441 1.246 0 1 IDAF O=C(COc1ccccc1)N1CC2(C1)CN(C(=O)Nc1ccccc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c1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCOCCO 4041205 VTYBUWWNXOGNOD-IRLDBZIGSA-N 427.501 1.978 0 1 IDAF NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)c(I)c1 13799123 BXYDCMJPWMOWSF-UHFFFAOYSA-N 447.210 1.284 0 1 IDAF O=C(O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)C(=O)O 27518470 AWHLGVTWEJVRIH-OALUTQOASA-N 426.469 1.781 0 1 IDAF COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOCCCF 40917159 WBUCOAAWDUKEOJ-HNNXBMFYSA-N 442.509 1.782 0 1 IDAF C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82235340 SVIUSFRPISISJG-WFXMLNOXSA-N 440.544 1.643 0 1 IDAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3O2)cc1O 85934935 SVQOEFMFPWOSRE-NSSAQCSJSA-N 448.424 1.019 0 1 IDAF biogenic Cn1c(N2CCO[C@@H](c3ccc4c(c3)NC(=O)CO4)C2)nc(-c2ccncc2F)cc1=O 113090675 RPTMWEMATLSYIB-LJQANCHMSA-N 437.431 1.890 0 1 IDAF N#Cc1ccc(S(=O)(=O)NCCN2C[C@@H]3CN(CCc4ccccc4)C[C@H](C2)O3)cc1 141284265 MVGKZMNFBNXXML-SZPZYZBQSA-N 440.569 1.464 0 1 IDAF C[C@@H](Cc1csc(C(=O)Oc2ccc(C(=N)N)cc2)c1)C(=O)N[C@@H](CC(=O)O)C(=O)O 145977454 LNNRGSRYUTXGEX-HZMBPMFUSA-N 447.469 1.474 0 1 IDAF C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CO[C@@H]2[C@@H](OCc3ccccc3)CO[C@H]12 1772611731 STMMDOKAWUIEHR-OPIBAUODSA-N 436.505 1.128 0 1 IDAF CO[C@@H](C(=O)O[C@@H](C)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc2ccccc2c1 1857769156 LHFNYLPYXRHBKV-IFXJQAMLSA-N 436.468 1.906 0 1 IDAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ccccc4Cl)[C@H](O)[C@H]3O2)cn1 2356334593 JXYTVZVACUGEOD-WJLOEWIOSA-N 434.924 1.155 0 1 IDAF CC(=O)CCC[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2OC(C)=O)CC1=O 2356692280 PSZRHBIWRDBKCP-PCSONNDYSA-N 428.522 1.926 0 1 IDAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)cc1 2356800112 PRNMEQREUWHXQI-QAGCRWGBSA-N 430.409 1.381 0 1 IDAF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@]1(O)C(=O)OC[C@@]1(O)C2 17312072 DPEYSAOEFZKBPG-VJBMBRPKSA-N 446.452 1.437 0 3 IDAF biogenic CCCC(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1cc2c(cc1C)CCCS2(=O)=O 61897687 UEUGNYVVOWUWQI-LJQANCHMSA-N 442.559 1.311 0 3 IDAF CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)N2CCOCC2)s1 34233663 BNSZSSMIOCUWMV-CDHQVMDDSA-N 436.555 1.817 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(F)cc3)CN21)NCc1cccnc1 35442284 CZIBPRSXYDEFOK-HBMCJLEFSA-N 425.508 1.348 0 1 IDAF biogenic O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CCCC2)O1)NCc1ccncc1 95885125 OWOIZYIVTNHBFT-XSDIEEQYSA-N 431.533 1.414 0 1 IDAF O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2 95900169 PWVIRULABALWSN-MVIJMRCYSA-N 430.501 1.669 0 1 IDAF C/N=C(\N(C)C)N(C)c1nc(Nc2ccccc2)nc(N2C(N)=NC(=O)[C@H]2CC(C)C)n1 147627899 GJVCTWZJWRVIME-BOKHOTKZSA-N 438.540 1.675 0 1 IDAF CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](C)[C@H]2C)[C@@H](O)[C@H](O)[C@H]1O 238742469 ZBANEZUKJSONQR-KEGVDEHSSA-N 444.565 1.509 0 1 IDAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](C(N)=O)C2)CC1 261148320 OIRQGRVJUJCUOB-JYJNAYRXSA-N 434.566 1.480 0 1 IDAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cnncc2[nH]1 587046167 ZFQPMYXMOWVQLJ-RPZXMPESSA-N 446.581 1.365 0 1 IDAF Cc1cc(C)nc(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1 61969840 WNRFUKPCSXASEJ-GOSISDBHSA-N 433.915 1.935 0 3 IDAF N[C@H](Cc1c[nH]cn1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 13444801 XRPRRDYTGFENHV-OAQYLSRUSA-N 425.533 1.486 0 1 IDAF NCCCNCCCCNCCCN(O)CCCNC(=O)Cc1c[nH]c2cccc(O)c12 14517007 FSGGDDPNTYEPDY-UHFFFAOYSA-N 448.612 1.312 0 1 IDAF biogenic COc1c2c(cc3occ(-c4ccccc4O[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)c(=O)c13)OCO2 14759044 BKTIRNZJQRNCKX-KWVXIJIGSA-N 444.392 1.015 0 1 IDAF endogenous,in-man O=C(NCCN1CCOCC1)c1ccc(N2CCC(NCCn3cccn3)CC2)cc1 14986404 MUWIEMRYUHEGDB-UHFFFAOYSA-N 426.565 1.204 0 1 IDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CNCCN(C)C 26742206 IONYPFSNQAPICE-VWLOTQADSA-N 448.523 1.731 0 1 IDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@@H](OCCOC)c2cc3cc(O)ccc3nc2-1 27193676 LNJGQEATLBQQIF-GMAHTHKFSA-N 438.436 1.947 0 1 IDAF COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCCCC4)ccc3c2=O)c1 28641119 ISRIWKVGGLFNBT-UHFFFAOYSA-N 436.512 1.962 0 1 IDAF O=c1cc(-c2ccccc2)oc2cc(OC[C@@H](O)CN[C@@H]3CCS(=O)(=O)C3)ccc12 29551026 KJXXTBHKQXLZNL-SJORKVTESA-N 429.494 1.976 0 1 IDAF C[C@@H]1C[C@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@@H]12 101177634 CASMCXIOOWFXPJ-KCIRWWNTSA-N 439.560 1.615 0 1 IDAF CO[C@H]1CCN(c2nc3ccc(NC(=O)c4c(C(=O)N(C)C5CC5)cnn4C)cn3n2)C1 204949063 LDFYGBIRFBUQDR-HNNXBMFYSA-N 438.492 1.175 0 1 IDAF COC(=O)[C@H](C[C@]1(O)c2ccccc2N2C(=O)C(C)(C)N[C@H]21)n1cnc2ccccc2c1=O 238786551 YXSZOHZDGZIRMS-VNZMSGEBSA-N 448.479 1.443 0 1 IDAF CC[C@H](C)[C@H](NC(=O)C=CC=CC=CC=CC=CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O 2356390358 YTWNEOFIUIUJTG-FTRWYGJKSA-N 448.472 1.427 0 1 IDAF CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](O)[C@]2(O)COC(=O)CC(C)C 2356697747 OEAZFPVJNXNHSX-XYEHWOGUSA-N 440.489 1.617 0 1 IDAF COC(=O)[C@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1cn(Cc2ccccc2)nn1 96019803 VTPRDORQEZFDRE-HXUWFJFHSA-N 447.561 1.258 0 3 IDAF CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2ccccc2n1 27326046 OWSUSRRECBEBIZ-QFBILLFUSA-N 426.517 1.979 0 1 IDAF O=P(O)(O)C(O)(C[n+]1cccc(-c2ccc(C(F)(F)F)cc2)c1)P(=O)(O)O 35049962 SARIEFNDBBGEQT-UHFFFAOYSA-O 428.216 1.661 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3Cc4ccccc4C3)[C@@H]2N1C(C)=O 95881132 CFJPFXRCAHHSOZ-RTMQFQPISA-N 447.535 1.675 0 1 IDAF O=c1ccn(COCCCS(=O)(=O)CCc2cccc(OC3CCCC3)c2)c(=O)[nH]1 96172663 VARRCXOTPUWRQI-UHFFFAOYSA-N 436.530 1.880 0 1 IDAF O=C1N[C@@H]2c3nc4ccccc4c(=O)n3[C@H]1C[C@@]21c2ccccc2N2C(=O)[C@@H]3CCCN3[C@H]21 96923257 GACSRZKCZGCRJX-KLCOADPKSA-N 439.475 1.601 0 1 IDAF NC(=O)c1cccc2c(NCc3cccc(OCCN(CCO)CCO)c3)ncnc12 114344068 HZHFVDKWMSMXTO-UHFFFAOYSA-N 425.489 1.006 0 1 IDAF CCCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 169328019 LFMNBVARRYADQN-IDTAVKCVSA-N 431.411 1.465 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NC[C@@H](O)c4ccc(F)cc4)nc23)N1 205025035 VCWHMYKGSZBNBE-XIEDVDOYSA-N 438.423 1.164 0 1 IDAF CCN(CC)S(=O)(=O)c1ccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2c1 586929614 YVJNSUHSUODMMY-UHFFFAOYSA-N 437.547 1.809 0 1 IDAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(C(N)=O)c3[nH]2)C(C)C)cc1 586939851 XVNJGIQWDVZNCZ-GOSISDBHSA-N 443.529 1.974 0 1 IDAF CN(C)c1cncc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1 1857548311 RQHWJSZECVLRTL-SJORKVTESA-N 447.540 1.021 0 1 IDAF CCCc1nc(C(N)=O)c(=Nc2cccc(S(C)(=O)=O)c2)[nH]c1N[C@H]1CC[C@H](O)CC1 1857595109 QTSXDMADFCYFDO-CTYIDZIISA-N 447.561 1.812 0 1 IDAF CN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)CNC(=O)Cn1cnc2ccccc2c1=O 2356425515 GSMNFSZBNNAADQ-YLJYHZDGSA-N 425.533 1.236 0 1 IDAF CC(C)N1C(=O)c2ccccc2[C@H](NC(=O)[C@H](C)NC(=O)Cc2ccco2)C(=O)N1C 27102463 WGDMUHZKFLSQSQ-LIRRHRJNSA-N 426.473 1.422 0 1 IDAF CNc1nc2ccccc2n1CCN(C)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1 27765682 YWQPVMNMDIQIJE-UHFFFAOYSA-N 437.547 1.770 0 1 IDAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN(C)C 82082510 GMWQZFCQKMEBDX-IBGZPJMESA-N 447.488 1.946 0 1 IDAF CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O 82237082 ZBYFWCHKRKYSEZ-GOSISDBHSA-N 436.940 1.597 0 1 IDAF O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccccc1F 95906758 NHEDWHWRIISCEU-VDGAXYAQSA-N 436.505 1.719 0 1 IDAF Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCS(=O)(=O)[C@@H](C5CC5)C4)ccc23)cn1 221619051 DJWNWHNVQNUTBT-OAQYLSRUSA-N 439.541 1.743 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)c(F)cc2[nH]1 587218515 HFIAMCRVTATVDZ-DTWKUNHWSA-N 431.218 1.289 0 1 IDAF CCCCCOC(=O)[C@H](C)N[P@@]1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1 1857649597 QYRBYBHUEUEKHF-FHLSCMPYSA-N 426.414 1.686 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3Cl)[C@@H](O)[C@H]2O1)N1CCC(F)(F)C1 2356293616 JESNYIJHIQEEIA-IVFVNLKQSA-N 431.867 1.368 0 1 IDAF COc1ccc(C=CC(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)cc2)C(=O)O)cc1OC 2356421773 SQGQTKZMNQBRTK-DENIHFKCSA-N 446.408 1.477 0 1 IDAF O=C(NC1CCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]21 2356820576 FMOYCBXWWUGORP-XAJHFOFHSA-N 443.491 1.938 0 1 IDAF C[C@@H]1N=C2N[C@@H](CCC=CCCCO)C[C@H]3CCC(=C1C(=O)OCCCCNC(=N)N)N23 2356852968 QVBWPFUGEJRDOH-OKZBNKHCSA-N 446.596 1.740 0 1 IDAF O=C(NCCN1CCOCC1)C1=CC2=N[C@H](c3ccc(F)cc3)C[C@@H](C(F)(F)F)N2N1 104030481 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CCN1CCN(c2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)CC1 82131055 XJGQAYDEKUSFFU-INIZCTEOSA-N 428.537 1.870 0 1 IDAF COc1cccc(S(=O)(=O)NC(C)(C)c2ccc(Cn3ccc(=O)[nH]c3=O)cc2)c1 95561614 YQZYEOIFRBIMQM-UHFFFAOYSA-N 429.498 1.807 0 1 IDAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O2 95661551 SENBFEDGILYSGR-KBXCAEBGSA-N 440.566 1.506 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)S(C)(=O)=O 95731146 YKXPYIASKYVMCP-QMTMVMCOSA-N 437.562 1.760 0 1 IDAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCOC)O[C@H]1CO2 95891495 MZWHGDJVVCYRFN-POAQFYNOSA-N 447.532 1.959 0 1 IDAF CS(=O)(=O)N1CCC(N2CC(CC#N)(n3ccc(-c4ncnc5[nH]ccc45)c3)C2)CC1 118808080 QEGZRROKGOQUMC-UHFFFAOYSA-N 439.545 1.775 0 1 IDAF CO[C@H]1[C@H](O)[CH][C@@H]2C[C@H](C)[C@](C)(O)C[C@H]3[CH][C@@H](OC)[C@H](OC)[C@H](OC)[C@H]3[C@@H]2[C@H]1OC 255284893 YOVVKEORGRTCEU-MJGBDLCQSA-N 428.566 1.504 0 1 IDAF c1ccc(CN[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2Oc2ccc(-n3cncn3)cc2)cc1 2356842778 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O=C(Nc1ccc(F)cc1F)N[C@@H]1C[C@@H]2C(=O)NC[C@@H](CCC(=O)N3CCCC3)N2C1 2356835424 KRPSHOAXXIXPQA-IIDMSEBBSA-N 435.475 1.430 0 1 IDAF CS(=O)(=O)N[C@@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1 2356863521 URHXYMGJYMLVRY-BEFAXECRSA-N 427.482 1.647 0 1 IDAF COC(=O)[C@@]12O[C@@](C)([C@H](CC(=O)OC(C)(C)C)C1=O)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 5924375 YKSHORCXQHQFSI-ALJHQGHJSA-N 443.452 1.424 0 1 IDAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1N 13553585 KZMQLEQRQNCHKC-UHFFFAOYSA-N 440.525 1.997 0 1 IDAF O=C(Nc1ccc(C(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1)[C@H]1CCCO1 20116763 BBHZABNYIOHMGI-HXUWFJFHSA-N 435.480 1.858 0 1 IDAF c1cc(Oc2nnnn2[C@@H]2CO[C@@H]3[C@@H](NCC4CC4)CO[C@H]32)cc(N2CCOCC2)c1 25412185 NWNWBNSCHVZXJJ-NMLBUPMWSA-N 428.493 1.009 0 1 IDAF biogenic Cc1cc(=O)oc2c3c(ccc12)OCC(CN1CCOCC1)(CN1CCOCC1)C3=O 38839453 NDQLTQPMKTYZGP-UHFFFAOYSA-N 428.485 1.327 0 1 IDAF O=C(Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@@H](c1ccccc1)CN2)c1ccco1 82210017 XIBFOUHAVJIXIT-MRXNPFEDSA-N 449.467 1.493 0 1 IDAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccc3)O[C@H](CO)[C@H]1O2 95899443 YVTBGWIZNUOCEY-FCMRVMJTSA-N 440.496 1.972 0 1 IDAF CCCCNC(=O)[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169694438 HYHKCGZDCKPSOZ-WLBCUGRBSA-N 440.540 1.668 0 1 IDAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)C1=O 653711570 SHGFDVMIHXXUBC-REWPJTCUSA-N 444.482 1.915 0 1 IDAF CC(=O)O[C@H](C=C[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)C[C@H](OC(C)=O)[C@@H](C)OC(C)=O 2356585034 BCAJCHXPKGTADB-PXHCZXJWSA-N 426.418 1.161 0 1 IDAF CCCCCNC(=O)[C@@H](Cc1ccc(OS(C)(=O)=O)cc1)NC(=O)CCC(=O)O 27718758 GJMOABKNHLHUCI-MRXNPFEDSA-N 428.507 1.224 0 1 IDAF NCCC[C@H](NC(=O)c1ccc(OCc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)O 29332314 DGBCLPLMYXTEEW-KRWDZBQOSA-N 425.445 1.006 0 1 IDAF CC(=O)[C@@H](O)[C@@H](C)C/C=C/[C@H]1[C@H](O)C(C)=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]12O 40394051 RQWVQCYJRCZFED-CHVVXVQNSA-N 427.541 1.934 0 1 IDAF OC[C@H]1O[C@H](n2cnc3c(NCc4ccccc4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 48999237 QKWLGZVPQPQDCJ-KIQACKJLSA-N 448.483 1.794 0 1 IDAF Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4cccc5c(=O)[nH][nH]c(n3)c45)CC2)cc1 59277946 PYYUSRJCVZBTDU-UHFFFAOYSA-N 438.513 1.614 0 1 IDAF COc1ccc(-c2coc3cc(OC)c([C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)c(O)c3c2=O)cc1 59728965 MUVXOBQROCNFJU-PNHMFKIASA-N 444.436 1.725 0 1 IDAF CCN1CCN(C[C@H]2CN(CC(=O)Nc3cc(C)nc4ccc(OC)cc34)C(=O)O2)CC1 72118969 SUFUILKLKQWCQT-SFHVURJKSA-N 441.532 1.949 0 1 IDAF CC(C)(C)OC(=O)CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O 73141661 ZDOVRILAODNARX-UHFFFAOYSA-N 436.490 1.337 0 1 IDAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1 95904982 JNONLCCNEAGFBN-IHPCNDPISA-N 433.530 1.017 0 1 IDAF NC(=O)c1cc(N2CCNC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142363372 HXLNLMXKKIOHJX-SFHVURJKSA-N 436.447 1.437 0 1 IDAF CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4cccc(OC)c4)C[C@H]3N2C1=O 169312364 PTCUWTLAVOGZOF-YFVPBJFGSA-N 442.604 1.806 0 1 IDAF CC1=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C(C)[C@@H]1C(=O)NC[C@H](O)CN1CCOCC1 207685394 XWPFYHDOZULRTD-PDTBFYQESA-N 442.491 1.335 0 1 IDAF in-vitro CC(=O)O[C@@H]1C[C@]2(O)[C@@]3(CC(=O)[C@@]4(C)[C@@](OC(=O)C5=C(C)CCC5)(OC[C@]42C)[C@@H]3O)[C@@H]1C 2356423733 DKNBXDRUZVMTKZ-BHTPCSBMSA-N 448.512 1.805 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3Cl)[C@H](O)[C@@H]2O1)N1CCC(F)(F)C1 2356540527 ATARGYCPZKVKCF-FVNRHKFKSA-N 430.879 1.973 0 1 IDAF Cc1cc(C)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccnc4)[C@H]32)c1 2356851715 QIWKWILNDJPZGS-OUUBHVDSSA-N 426.542 1.188 0 1 IDAF CSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 15970886 QXJUHVKDXVNFBY-WZOJCFFYSA-N 435.590 1.802 0 1 IDAF biogenic O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO 95678291 ASLPZONUTGKWLH-IRFCIJBXSA-N 435.569 1.073 0 1 IDAF Cn1cc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccsc2S(=O)(=O)C3)ccc1=O 112941669 ARDZDTTXGLZRHH-UHFFFAOYSA-N 446.510 1.059 0 1 IDAF COc1nc(N2C[C@H]3[C@](c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(C2CC2)c1F 219512863 HABBKDGVRZWCQT-VBKZILBWSA-N 446.508 1.176 0 1 IDAF CCCCCC[C@H](O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@](C)(O)[C@]13O[C@@H]1[C@H](O)[C@@]1(CO1)[C@@]23C 621430988 ZPQOVUSHRLAUDJ-LVRUJBKOSA-N 438.561 1.944 0 1 IDAF O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CCOC2 1857615965 PUTVOWKAUWWLEW-UHFFFAOYSA-N 426.347 1.508 0 1 IDAF COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H](O)CCO 2356399197 POJDBLHPROLFJU-WTOYTKOKSA-N 434.485 1.918 0 1 IDAF CCOC(=O)[C@@H]1CCCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)C1 6577491 NJZGIYRCBMCBFO-CQSZACIVSA-N 449.529 1.204 0 3 IDAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCO)c(OC)c1OC 4039749 AHDXHJGLZKDTFY-AZUAARDMSA-N 443.500 1.979 0 1 IDAF Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2cccnc2)N3C)cc1 35442453 HABOEMLNUBSFAF-ZDXQCDESSA-N 435.572 1.860 0 1 IDAF biogenic O=C(OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1ccc(Br)cc1 40818446 DMUHMLRTLZPLJQ-YDZRNGNQSA-N 435.318 1.630 0 1 IDAF CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 82196444 NIXJFGVVOZMMOK-UHFFFAOYSA-N 427.505 1.146 0 1 IDAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C 82235542 NTIGELREOINUSF-VQTJNVASSA-N 430.549 1.723 0 1 IDAF CCN1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO 95879966 BWDOSFUSYXQLJO-QQSRBENHSA-N 449.551 1.861 0 1 IDAF O=C(Nc1ccc(Cl)cn1)[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12 148965229 TWYJUJOMSMYPCE-KBXCAEBGSA-N 444.831 1.823 0 1 IDAF CC(=O)O[C@@H]1[C@H]2[C@H](O)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](O)[C@@H](O)C[C@H](C)[C@@]13OC2(C)C 257430486 GXEBTQQOZPQEKD-YUVOENBMSA-N 448.512 1.450 0 1 IDAF O=C(C1CC1)N1CCN(C(=O)[C@H]2CC[C@H](Cn3c(O)nc4ccccc4c3=O)CC2)CC1 299864279 REYXUOJJTLWAPS-QAQDUYKDSA-N 438.528 1.989 0 1 IDAF CS(=O)(=O)c1ccc(-c2cnc(NS(N)(=O)=O)c(C(=O)Nc3ccccc3)n2)cc1 1260074019 BBVAVNCXSXTXAG-UHFFFAOYSA-N 447.498 1.415 0 1 IDAF OC[C@@H]1CN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CCO1 1772577006 JNMUWKBYSXQQFP-KGLIPLIRSA-N 442.545 1.820 0 1 IDAF N=c1nc(O)c2cc(CCNC(=O)c3cccc(C(=O)NCc4cccnc4)c3)[nH]c2[nH]1 1857586994 FUTKUCVPKIAEAE-UHFFFAOYSA-N 431.456 1.374 0 1 IDAF CC(=O)N1CCN([C@H]2CC[C@H](N=c3nc[nH]n4ccc(C5CCOCC5)c34)CC2)CC1 1857770494 SWPXADMCNLNAGW-MXVIHJGJSA-N 426.565 1.932 0 1 IDAF C[C@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@@H](C)CC(=O)O 2356562248 REGBMADJTTZONK-VQJWOFKYSA-N 448.465 1.129 0 1 IDAF CN(C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCCN1CCOCC1)c1ccccc1 2356717350 PPDLDTCUZKEDHU-ONTIZHBOSA-N 431.650 1.630 0 1 IDAF CC1(C)C(=O)N2c3ccccc3[C@]3(C[C@H](n4cnc5ccccc5c4=O)C(=O)O3)[C@H]2N1C=O 2356796340 NDAPJMCCKGMAHX-NSXLHWASSA-N 444.447 1.703 0 1 IDAF CCCCCNC(=O)[C@@H](Cc1ccc(OC(=O)CC(=O)O)cc1)NC(=O)CCC(=O)O 27718106 ILHKLTMDMLKVHO-MRXNPFEDSA-N 436.461 1.265 0 1 IDAF CN1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccncc1 95880823 UTOALGQDLNPNCY-PJIZGREPSA-N 448.498 1.959 0 1 IDAF CNCc1ccc2c(c1)C[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 584905343 ZUJVWZRAMJMXLF-FZKQIMNGSA-N 446.914 1.650 0 1 IDAF in-vitro CC(C)NC(=O)OC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 27884444 HRTHMRUFYMAULC-QHCPKHFHSA-N 435.436 1.804 0 1 IDAF NCCCC[C@H](NC(=O)C[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O 40556792 FEGKSSNTCRFVMP-VDGAXYAQSA-N 443.548 1.117 0 1 IDAF CN(C)C(=O)N1CCN(C(=O)c2cc(Cc3nnc(O)c4c3NCCC4)ccc2F)CC1 84689726 KPICWBKXUKUCNP-UHFFFAOYSA-N 442.495 1.710 0 1 IDAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 95905632 MCXZGVOKNRJVDH-ZCNNSNEGSA-N 430.480 2.000 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 95906246 HUPWIOGUXUSQPR-TYPHKJRUSA-N 445.541 1.102 0 1 IDAF COc1ccc(S(=O)(=O)Nc2nc3c(=O)n(CC4CC4)c(=O)n(CC4CC4)c3[nH]2)cc1 100740307 RTXKFCUSZPJMRA-UHFFFAOYSA-N 445.501 1.516 0 1 IDAF COc1cc(OC)nc(N2C[C@@H]3CN(C(=O)c4cc(C)ccc4-n4nccn4)C[C@H]3C2)n1 116822915 APQGLVKBFQOHIN-HOTGVXAUSA-N 435.488 1.591 0 1 IDAF CS(=O)(=O)c1cc(C(=O)O)nc2c(-c3cccc(F)c3O)nc(N3CCOCC3)nc12 169698813 KZTPHJXPEFLETP-UHFFFAOYSA-N 448.432 1.475 0 1 IDAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C2=C(F)C(=O)OC2)C3=O)ccc2c1COC2=O 206922285 NZBHXSDINAREBM-SFHVURJKSA-N 444.459 1.751 0 1 IDAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](C)CO 299882166 PGWHTUARVSOXCJ-UIFIKXQLSA-N 426.513 1.921 0 1 IDAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1cnc2c(cnn2C)c1=O 587869195 DSNYBJMALDGNAI-UHFFFAOYSA-N 433.350 1.756 0 1 IDAF CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C31c3nn(C)cc3CCN1C)C2=O 963955690 RHBJREUVUKOFOK-UHFFFAOYSA-N 429.517 1.605 0 1 IDAF COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23[C@@H]4CN5CCC[C@@]6(CC[C@@]12[C@@](O)(C6)C4=O)[C@@H]53 2356785999 YLJWOCCSTOUKHL-VMKFFYSNSA-N 440.496 1.859 0 1 IDAF CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(C(=O)[C@@H]2CCCO2)CC1 95599751 PVLIBHNQAULWFY-AEFFLSMTSA-N 428.493 1.208 0 3 IDAF COC(=O)[C@@H]1CN(Cc2ccc(OC)cc2)CCS(=O)(=O)N1Cc1ccc(OC)cc1 96020350 JPGBKHCKBCYAFG-NRFANRHFSA-N 448.541 1.893 0 3 IDAF C[C@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1cccc(F)c1 199234084 MQAUTFIOAPLTOE-OAQYLSRUSA-N 433.505 1.505 0 3 IDAF COC(=O)[C@H]1C/C=C/Cn2cc(c3ccccc32)CC(=O)N[C@H](CCCCN)C(=O)N1 40423010 HRPQGSYJYBTOOU-VRKMBTERSA-N 426.517 1.415 0 1 IDAF CN(CC(=O)OCCN(CCN)CCO)C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085669 NIMJFLKDHRAGIU-UHFFFAOYSA-N 440.500 1.363 0 1 IDAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCOC)O[C@@H]1CO2 95891494 MZWHGDJVVCYRFN-XKGZKEIXSA-N 447.532 1.959 0 1 IDAF COC(=O)[C@@]1(C)CCC[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]12 238766926 UDDBQHDQODRIRM-WMMCDCHMSA-N 435.561 1.955 0 1 IDAF CC[C@@H](C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCCCC3)c2c1=O 2494382 QPPRUXVPBQQUTP-GFCCVEGCSA-N 426.564 1.856 0 3 IDAF O=C(Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NS(=O)(=O)c1ccccc1 3582321 MGZBIBOBYYINBG-UHFFFAOYSA-N 436.427 1.413 0 1 IDAF O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)c1ccc(Br)cc1 13860408 ATJQMIAIWKHJSS-UHFFFAOYSA-N 434.290 1.567 0 1 IDAF CN(CCNS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1)c1nc2ccccc2n1C 27766426 BLZHJRLHFQMUCM-UHFFFAOYSA-N 437.547 1.360 0 1 IDAF Nc1ccccc1S(=O)(=O)N1C[C@@H](n2c(=O)[nH]cc(F)c2=O)OCc2ccccc21 29128414 JLDWDYLOADCWDN-KRWDZBQOSA-N 432.433 1.182 0 1 IDAF COC(=O)[C@H](C(C)C)N1CCCO[P@@]1(=O)COCCn1cnc2c(N)ncnc21 45254167 MJCBUQHTYNLOSD-MMEWPQADSA-N 426.414 1.496 0 1 IDAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1 59764205 NUFNGCDVYZKSKE-CPYHRAIKSA-N 446.408 1.086 0 1 IDAF in-man O=C(CN1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95795597 DTQXEWKIXDFQQW-RQTOMXEWSA-N 435.524 1.183 0 1 IDAF CCc1cc(-c2noc(-c3ccnc(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 103244031 MDMFRZHPIBOXRX-SFHVURJKSA-N 426.473 1.826 0 1 IDAF COCc1noc2c(Cl)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 141676662 CSSYQBTWFZMHJG-YNEJBJPTSA-N 448.863 1.518 0 1 IDAF Cc1cc2ncn(-c3nc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)c2cc1C 145196213 QMVGBDLWVMGCJR-CHHVJCJISA-N 429.444 1.835 0 1 IDAF CC(=O)c1cc(C)cc2c1O[C@H]1[C@@H](NC(=O)CCN3CCN(C)CC3)C(=O)CC[C@@]21C 169323959 KUKAFJUXHXEJJE-XWGVYQGASA-N 427.545 1.702 0 1 IDAF N[C@H](Cc1nc2ccc(SC(F)(F)F)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587218060 FDVCVJNFILQVAM-SCZZXKLOSA-N 434.396 1.479 0 1 IDAF CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@]7(OCO[C@@]7(C(=O)[C@@H]32)[C@H]14)[C@H]5[C@H]6OC 1772593019 FTEXZAOPVCNOHP-FWMKAONJSA-N 447.572 1.872 0 1 IDAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](NC(=O)NC4CCCCC4)[C@H]3O)c2cc1OC 2356297808 YMFWTUYXXVFKDS-IFLJBQAJSA-N 446.504 1.711 0 1 IDAF COc1cccc(CC(=O)N2CCN(C(=O)C(=O)c3ccc(OC)c(OC)c3)CC2)c1 199719823 XLULSTYQLCDNTB-UHFFFAOYSA-N 426.469 1.809 0 3 IDAF NCc1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 13487242 MZXKQJSAWMHEEA-UHFFFAOYSA-N 449.496 1.688 0 1 IDAF COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccncc1)N(C)[C@@H]2c1ccncc1 28118263 UXLOOZWAXWHJHU-GGILJOMBSA-N 438.484 1.038 0 1 IDAF OC[C@H]1O[C@@H](n2cnc3c(C(F)(F)F)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O 35934297 UKMBHSMWAQUBRZ-LSCFUAHRSA-N 439.394 1.111 0 1 IDAF 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COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@H]1c1cccc(OCc2nonc2C(N)=O)c1 169715878 LGIPAEXJOYCURB-DOTOQJQBSA-N 442.428 1.542 0 1 IDAF O=C([C@H]1CN(c2ccc3nc(-c4cccc(C5CC5)n4)[nH]c3n2)CCO1)N1CCOCC1 1772628585 KMRLZYFHBYIEJP-LJQANCHMSA-N 434.500 1.961 0 1 IDAF CS(=O)(=O)[C@H](F)c1cc(-c2c[nH]c(=N)cc2C(F)(F)F)nc(N2CCOCC2)n1 1857755004 ZOYZFTSLCZYTBR-AWEZNQCLSA-N 435.403 1.819 0 1 IDAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3c[nH]c4ccccc34)C2)C(=O)N1Cc1ccccc1F 2356320217 OEUSOAYJADGIMP-AVRDEDQJSA-N 448.498 1.866 0 1 IDAF CC=C(C)C(=O)O[C@@H]1C[C@@H]2OC(=O)[C@]3(CO)C[C@H]4O[C@@]35C[C@@]2(O)[C@](C)([C@@H](O)C5=C4C)[C@H]1C 2356756708 FOZQBGDKDRNWNN-PZZFMQFUSA-N 448.512 1.168 0 1 IDAF CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 15937088 NEMQOTBSGXIBDW-UHFFFAOYSA-N 437.497 1.174 0 3 IDAF CN(C)S(=O)(=O)n1cnc([C@H]2c3c(ncn3Cc3ccccc3)C[C@H]3COC(=O)[C@H]23)c1 36387958 FOHFDVCNHCWUSY-ZYSHUDEJSA-N 441.513 1.260 0 3 IDAF COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3c[nH]cn3)CC2)CC1 8596336 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COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)c(O)cc3c(=O)c2O)cc1 257442485 ICWFJNMXUFYHBV-YEWNKAPPSA-N 446.408 1.086 0 1 IDAF endogenous,in-man C[C@@]1(CC(=O)NCc2ccc(Cl)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226861 YEQAPLHQKYCCEM-PNLZDCPESA-N 441.919 1.743 0 1 IDAF Cc1cc(C)n(NC(=O)[C@H]2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)n1 1857561267 SQIXPRUJAUUIMS-ZDUSSCGKSA-N 439.925 1.541 0 1 IDAF C=CS(=O)(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1 1857656966 CPNWZGJHUIZVEZ-UHFFFAOYSA-N 432.506 1.411 0 1 IDAF COc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2[C@H]1O 2356289545 XCXSIFHATKOLSA-NWDQVUITSA-N 444.503 1.916 0 1 IDAF COc1cc2c(cc1O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2356332396 CLTGLDLWQUZPJU-CAYUUUFFSA-N 448.512 1.257 0 1 IDAF COC(=O)[C@@]1(Cc2ccc(O)c([C@@H](O)C(C)(C)O)c2)OC(=O)C(O)=C1c1ccc(O)cc1 2356703686 PEFUSUFKYABUBE-XXBNENTESA-N 444.436 1.883 0 1 IDAF O=C(O)CCCCCCCC(=O)CCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356708933 INBSBCJKMHROAJ-KMKNWIINSA-N 448.553 1.528 0 1 IDAF O=C(N[C@H]1c2ccccc2CC[C@H]1O)n1c(=O)n(CCN2CCOCC2)c2ccccc21 40956571 CNYUCQIDCSCYGQ-YADHBBJMSA-N 436.512 1.741 0 1 IDAF C/C=C/C(=O)OC[C@]12CC[C@@]3(C)O[C@H]3[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(=O)/C=C/C)[C@@]2(C)[C@@]12CO2 44201790 AORDJAOTTSBDSV-UIWHDPBBSA-N 434.485 1.449 0 1 IDAF C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@@](=O)(O)O[C@@H]2[C@H]1O 58660393 MKYZONTUKKUGCB-IQAYWSRLSA-N 447.388 1.644 0 1 IDAF in-vitro CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1CCc2ccccc2C1)C(C)C)C(C)C 64596922 DWSDDXXFDMEWPI-CZGNIMDHSA-N 430.593 1.550 0 1 IDAF CC(=O)N1[C@H](C(=O)NCC2CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21 95880212 RYCQKDAXHRRJQN-MPJJRAAHSA-N 439.487 1.691 0 1 IDAF CC(C)(C)[C@@H]1NC(=O)C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O 101906110 JXXDHFQDLYLQMJ-OAHLLOKOSA-N 427.504 1.455 0 1 IDAF COC(=O)[C@H]1[C@H]2C(=O)O[C@H]3[C@@H]2C[C@H]1[C@H]3OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F 102918259 KKLDIHDNZXKKQK-QAQYAFSUSA-N 428.359 1.983 0 1 IDAF Cc1cn(C[C@@H](N)C(=O)O)c(=O)n(Cc2cc(-c3ccccc3)sc2C(=O)O)c1=O 226192886 LCZDCKMQSBGXAH-CQSZACIVSA-N 429.454 1.205 0 1 IDAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc5c(cc4[nH]3)OCO5)CC2)CC1 586955369 HBTOEGWJJALQJH-UHFFFAOYSA-N 449.533 1.605 0 1 IDAF COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2nc(N3CCCCC3)ncc2F)c1OC 587944830 JCIAHCSHFPWULE-UHFFFAOYSA-N 436.440 1.916 0 1 IDAF C[C@@H]1CCC[C@@H](NC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)[C@@H]1C 4102116 UPTOPFRVQHSYLM-ZHALLVOQSA-N 443.610 1.723 0 3 IDAF Cc1noc(C)c1CN1CCN2C=C(C(=O)Nc3cccc(-n4cncn4)c3)OC2=NC1=O 205209734 NSFPKWABJHMIDL-UHFFFAOYSA-N 448.443 1.976 0 3 IDAF COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1cc[n+]([O-])cc1)CCO2 12039971 QSQPATVYMQBTRJ-FQEVSTJZSA-N 425.485 1.882 0 1 IDAF CCC(=O)N1CCN(c2nc(NC(=O)NCCC(=O)O)nc3sc(CC)cc23)CC1 45257082 DEHSHCYDLUOWSD-UHFFFAOYSA-N 434.522 1.909 0 1 IDAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccncc3)O[C@@H](CO)[C@H]1O2 95900465 DBZIBAKRSCOVBR-DUCQWWKISA-N 441.484 1.367 0 1 IDAF O=C(O)c1cc(NCCO)c2nc(N3CCOCC3)nc(-c3cccc(CO)c3)c2n1 143065211 OFPBSWQQRHAZMY-UHFFFAOYSA-N 425.445 1.123 0 1 IDAF CN(C)S(=O)(=O)c1ccc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2c1 587227079 JMHFHVYSTMPJMZ-UHFFFAOYSA-N 445.501 1.356 0 1 IDAF Cc1noc(-c2nc(C)c3c(c2N)C(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C3=O)n1 653778082 TYVICMYDYZMYIK-UHFFFAOYSA-N 427.442 1.530 0 1 IDAF C[C@@]1(C2=COCCO2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963699031 ATABCUCNKGLTIJ-MZLICYQSSA-N 438.480 1.822 0 1 IDAF O=C(CN(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1)NC[C@@H]1CCCO1 887634 NEKWVWSYPUVESG-AWEZNQCLSA-N 430.490 1.319 0 3 IDAF CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCN(c3ncccn3)CC2)nn1 14989268 MNYNXJWNLWFWQQ-UHFFFAOYSA-N 437.479 1.770 0 1 IDAF O=C(O)COCC(=O)N1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]2C1 25209984 QXPBCKGGBGJXNS-OAHLLOKOSA-N 429.454 1.121 0 1 IDAF biogenic CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OC(C)=O)[C@]2(COP(=O)(O)O)C[C@H]12 27639042 QIHFSNBMUUILFV-VGAUDOQQSA-N 431.773 1.514 0 1 IDAF COc1ccc2c(COC(=O)[C@@H](N)[C@H](OCc3ccccc3)C(=O)O)cc(=O)oc2c1 28101980 UDZCBZATYSBTMU-PMACEKPBSA-N 427.409 1.842 0 1 IDAF Cc1ccc(NC(=O)CN2C(=O)CC[C@H](NC(=O)[C@@H](N)Cc3ccccc3)C2=O)c(C)c1 58541273 GMWOIXHXLHBKSC-ICSRJNTNSA-N 436.512 1.446 0 1 IDAF CN(C)CCOCCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085453 KKHLCTUQWZMKEE-QGZVFWFLSA-N 445.472 1.796 0 1 IDAF O=C(CN1CCOCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2Cc1cccc(F)c1 95872059 OWZCKVYBUJDCSY-UPVQGACJSA-N 439.531 1.699 0 1 IDAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2)C1CCC1 95900099 XPQIGWXSEBSUCY-DCZASFAJSA-N 430.501 1.669 0 1 IDAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)c3ccccn3)[C@H](CO)O2)cc1 95905938 OBSWVMJTHRGNBS-KPFFTGBYSA-N 433.530 1.397 0 1 IDAF CCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1-c1nnc2c(n1)c(C)nn2C 169340980 QZCILLNIARLUIC-UHFFFAOYSA-N 431.522 1.116 0 1 IDAF Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](C(=O)N(C)C)[C@@H](O)[C@@H]1O 169729070 ASXINKHQNHEIHN-XLPNERPQSA-N 446.895 1.108 0 1 IDAF CN(C)Cc1ccc(C(=O)N2CCC(Oc3nc(-c4ccncn4)cc(=O)n3C)CC2)cc1 205415375 GMGDSSKMWNOPLK-UHFFFAOYSA-N 448.527 1.983 0 1 IDAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O 257578815 VWIPRLLXWTUBOM-MWQFMXSBSA-N 434.485 1.143 0 1 IDAF endogenous,in-man NS(=O)(=O)c1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587606870 IWHNLPRVLSZUDI-UWJYYQICSA-N 438.417 1.849 0 1 IDAF NS(=O)(=O)NCc1nnc(C(=O)c2nc3ccc(-c4ccc(F)nc4)cc3s2)o1 1857574035 POXKHBMFDRWBCM-UHFFFAOYSA-N 434.434 1.405 0 1 IDAF CC[C@@H]1C(OC)=CCCCN2C(=O)[C@@]3(C[C@@H]2[C@@H]2C[C@H](C)C(=O)O2)OC(=O)[C@H](C)[C@@H]3[C@@H]1O 2356403358 GWFZUOAXYRUXPS-TYEGKVDYSA-N 435.517 1.798 0 1 IDAF CCCc1ccc(O[C@@H](C)Cc2ccccc2)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356625781 ZKVRSNBRTIQMBB-HKCVQYPMSA-N 432.513 1.828 0 1 IDAF COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)cc3c(=O)c2O)cc1 14757246 ICWFJNMXUFYHBV-NLQGIBDCSA-N 446.408 1.086 0 1 IDAF endogenous,in-man C[C@H](NC(=O)C(=O)c1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)N=Cc2ccccc21 28899717 JWYZOQCZGXINDA-APPDUMDISA-N 428.395 1.316 0 1 IDAF COc1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)cc(O)c2c1=O 59768011 BIFYEBAZZKWGEE-VDSCUZQUSA-N 446.408 1.086 0 1 IDAF biogenic O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@@H]1CO)c1ccncc1 95677257 BQXPJFPCKYJDQK-FDFHNCONSA-N 436.512 1.235 0 1 IDAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccccn1 95906945 CYHIGVDTCJOZNR-KVSKMBFKSA-N 432.427 1.872 0 1 IDAF CC(C)(C)C[C@@H](O)C(=O)N1CC[C@@H]2C[C@@]21C(=O)NCc1cc(Cl)ccc1-n1cnnn1 145886020 KCENGXQCKFBHOO-ZVGUJKQYSA-N 446.939 1.720 0 1 IDAF CN(C)CCn1c(=O)c(=Cc2ccc(O)cc2)s/c1=C1\C(=O)Nc2cc(F)ccc21 299809128 HIVWAJJNTIWRRK-TYRNMOHTSA-N 425.485 1.296 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc(Cl)c2[nH]1)C(=O)O 587220302 RLSRCRPIYMOQDQ-DTWKUNHWSA-N 447.673 1.283 0 1 IDAF NC(=O)c1c(-c2ccccc2)c(Cl)n2c1CN(C(=O)N[C@H]1CCS(=O)(=O)C1)CC2 1772651453 PPZNYUKWGFOXEB-ZDUSSCGKSA-N 436.921 1.620 0 1 IDAF COc1ccc(N2C(=O)N(CCO)C(=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1N 1857647928 YFLKSPNTSQZLEG-SFHVURJKSA-N 431.445 1.805 0 1 IDAF CC=CC=CC=CC(=O)N[C@@H]1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O 2356518203 JBIZFCHJQXSVKL-NSHGMRRFSA-N 432.565 1.400 0 1 IDAF CN1[C@H]2CCN(Cc3ccccn3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccc(F)cc1 2356809213 AOOCXWOHHWSCNZ-GIWBLDEGSA-N 439.535 1.690 0 1 IDAF CC(=O)N[C@H](CSC1=C2N(CC=C1)[C@H](C=C(C)C=CC1CC1)[C@H](O)[C@]2(C)O)C(=O)O 2356867029 VQQDZQAYUXZROW-IZDLNVGJSA-N 434.558 1.799 0 1 IDAF CCCCCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)CCC(=O)O 13472212 SIRQOBDEVFOULD-HNNXBMFYSA-N 430.479 1.067 0 1 IDAF Nc1ncc2c(n1)NC[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C2 26580280 DKCUJHQRKRWPFM-BBRMVZONSA-N 427.461 1.324 0 1 IDAF CCOC(=O)[C@@H](C(C)C)N1CCCO[P@]1(=O)COCCn1cnc2c(N)ncnc21 45245347 QFEXRLDXVGLKIV-DHMKHTPVSA-N 440.441 1.886 0 1 IDAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 59732292 SNYZBYGDUMJVSM-JXZPHSQQSA-N 430.409 1.381 0 1 IDAF biogenic O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cncnc3)ncnc12 95596840 ZJGSJKYCNKRGQB-UHFFFAOYSA-N 441.451 1.582 0 1 IDAF O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1 95904985 JNONLCCNEAGFBN-RLLQIKCJSA-N 433.530 1.017 0 1 IDAF Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1 95907886 GGSZEPTYVJYVMU-OTWHNJEPSA-N 440.562 1.115 0 1 IDAF CN(CC(=O)Nc1ccccc1Cl)C[C@H](O)Cn1c(=O)c2ccccc2n(C)c1=O 169329590 HHVIXRQWWHBALQ-AWEZNQCLSA-N 430.892 1.285 0 1 IDAF COC(=O)[C@@H]1CN(c2cccc3cc(S(=O)(=O)Nc4ncns4)ccc23)CCO1 206127532 TZOIYZMHGTWWQK-INIZCTEOSA-N 434.499 1.870 0 1 IDAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=C[C@H]4C=NN[C@H]4C(Cl)=C3)CC1)C2 261106214 HLLVCECGDHYVOL-WMLDXEAASA-N 428.924 1.748 0 1 IDAF 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440.562 1.115 0 1 IDAF O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1O[C@H]1C(=O)O 96917574 LWEKDSQGUMPMSP-NWANDNLSSA-N 445.432 1.190 0 1 IDAF COC(=O)C1=C[C@]23CCN[C@@](C(=O)OC)([C@@H]2CC1)N(C(=O)OC)c1c3ccc2c1OCO2 154580631 GNFYUVRTHDXQNH-YDFBLROQSA-N 444.440 1.612 0 1 IDAF CNc1nc(-c2nc3cnc(N4CCOCC4)cc3n2C[C@@H]2CCCO2)cn2c(C)nnc12 1772598379 UQLGLPBKTBZRPM-HNNXBMFYSA-N 449.519 1.902 0 1 IDAF Cc1c(C(=O)N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857587534 SSPTXLBVVNUJHQ-CQSZACIVSA-N 441.492 1.598 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@]2(O)CCCN2C(=O)[C@]1(O)[C@@H]3OC 2356838812 MDKHNEIRSXBBRH-BKMALILDSA-N 441.484 1.727 0 1 IDAF CSc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4ccccc4)[C@H]32)cc1 2356842555 MVPRIWPDCMWXKS-PXTPFGJHSA-N 443.594 1.898 0 1 IDAF CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C 787119 DLXIKYZGCLSXCO-KBXCAEBGSA-N 436.940 1.596 0 1 IDAF C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c2ccccc2)C1=O 3919158 BQTUWUXJPAYSPB-AOMKIAJQSA-N 437.456 1.070 0 1 IDAF CSCO[C@]1(C)CO[C@@](C)(CC(=O)NC[C@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)C1 26477132 MGWWHJRTEXYWAI-NLCWTHGUSA-N 439.534 1.080 0 1 IDAF CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC)cc3)[nH]c2n(CCC)c1=O 29556250 NXMOODJMSBCCTB-UHFFFAOYSA-N 442.520 1.088 0 1 IDAF CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4cc(Cl)ccc43)cc1C2 40891719 LBPUSFWOWZWBLY-OAQYLSRUSA-N 439.859 1.641 0 1 IDAF O=C(O)c1cn(C2CC2)c2nc(N3CCC(n4cc(CO)nn4)CC3)c(F)cc2c1=O 49054211 BXJMLYBTFFNNTE-UHFFFAOYSA-N 428.424 1.494 0 1 IDAF CC(C)C[C@H](C[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@H](O)N[C@@H](N)C(=O)O 253712432 VOENIXXZJQNKKG-OAGGEKHMSA-N 431.426 1.080 0 1 IDAF CCN(CC)S(=O)(=O)c1ccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2c1 586922968 FRKJUUKJYYJEQF-UHFFFAOYSA-N 425.536 1.442 0 1 IDAF COc1cc2c(cc1OC)[C@@]1(O)[C@@H](CO2)Oc2c(ccc3c2C[C@H](C(C)(C)O)O3)[C@H]1O 1911573330 QQMKXBPVGSIEDP-LUBSMZHTSA-N 430.453 1.853 0 1 IDAF COCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]12 2356857758 SMJLAGZZZQWHTD-SEBNEYGDSA-N 449.451 1.341 0 1 IDAF CNCc1ccc([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)cc1 4394068 ZYCHALGBMHRNST-ZOQTURJOSA-N 431.558 1.696 0 1 IDAF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 13515300 MTKNDAQYHASLID-WHUSCNGYSA-N 448.512 1.526 0 1 IDAF endogenous,world C[C@@](CCCCn1cnc2c1NC=NC[C@@H]2O)(C(=O)O)C(=O)NCCc1ccccc1 13807812 RBWOXWHYYOMFDY-JTSKRJEESA-N 427.505 1.990 0 1 IDAF CSCC[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)O 15970793 DDDLLUYLHYJMDV-WZOJCFFYSA-N 435.590 1.802 0 1 IDAF biogenic CCOP(=O)(C[C@@H]1C[C@@H](n2cc(Br)c(=O)[nH]c2=O)ON1C)OCC 28708525 TZTOCEYLDKZSFB-ONGXEEELSA-N 426.204 1.700 0 1 IDAF C[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCN(CCN)CCO 82083059 POWCPHDFIZJFKT-INIZCTEOSA-N 440.500 1.409 0 1 IDAF CCC(=O)N1CC2(C1)CN(C(=O)c1cnccn1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95867725 NYNBMTQGVWKTND-LJQANCHMSA-N 449.511 1.656 0 1 IDAF Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N)C3)c1 114195493 FFPMOSGZHPLKRI-LEWJYISDSA-N 426.542 1.987 0 1 IDAF CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@](C)(OC(C)=O)C[C@@H]2OC(C)=O)OC1=O 157023714 SLFXSRCDJNCMKH-LIQUVJRASA-N 438.429 1.202 0 1 IDAF O=C(NC[C@@H]1OC(=O)N2c3cc(F)c(C4=CCN(C(=O)CO)CC4)cc3OC[C@@H]12)C1CC1 1772650912 ORNPLEYKNKNWCS-HKUYNNGSSA-N 445.447 1.046 0 1 IDAF COc1ccccc1CC(=O)N[C@H]1C[C@@H]2C(=O)Nc3ccc(C=CC(N)=O)cc3C(=O)N2C1 2356317350 JFULATDADWGZHZ-QFBILLFUSA-N 448.479 1.088 0 1 IDAF C[C@H]1Cc2c(cc3c(c2O)C(=O)O[C@@H]3[C@@H](C)O)O[C@]12C[C@@]1(C[C@H](O)C(=O)O1)C[C@@H](C)O2 2356466731 QTQCQKPBJYDKHV-JCAPRZAVSA-N 434.441 1.497 0 1 IDAF CCOC[C@@H]1C(=O)[C@]23[C@@H](O)[C@@H]1CC(=O)[C@H]2[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O 2356565608 FGAPYAJNPFGUCX-IOXMYCNXSA-N 436.545 1.913 0 1 IDAF CC(=O)O[C@@H]1C[C@]2(O)C(=O)O[C@H](c3ccoc3)C[C@]2(C)[C@H]2C[C@H]3C[C@H](C(=O)O)[C@@]12C(=O)O3 2356845011 OAQZKPSMSIRYPT-WZMSKBDRSA-N 448.424 1.363 0 1 IDAF CC(C)(C)S(=O)(=O)N1Cc2cc(=O)n(Cc3ccccc3)c(CCO)c2[C@H]1CCO 61943343 VFCBKNHTKIQRTL-LJQANCHMSA-N 434.558 1.799 0 3 IDAF COC(=O)[C@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1ccc(OC)cc1 96020347 BEOYLVVTLICZQE-OAQYLSRUSA-N 432.542 1.927 0 3 IDAF Cc1nc(N)ccc1CC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O 27865988 OCCWKTJASUENNR-FQEVSTJZSA-N 444.557 1.585 0 1 IDAF CN(C1CCCCC1)S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccn3)CC2)C1 36146026 ICCCNQHXKMOXCW-IBGZPJMESA-N 449.621 1.952 0 1 IDAF COc1ccc(-n2cc(C(=O)NCCN3CCN(c4ccccc4OC)CC3)nn2)cc1 45287994 FVZGFGNJGOFMLD-UHFFFAOYSA-N 436.516 1.837 0 1 IDAF O=C1[C@@H]2CCCN2C(=O)CN1CCCCN1CCN(c2cccc3c2COC=CO3)CC1 95607680 OLUSTZZUPLOXMW-NRFANRHFSA-N 440.544 1.802 0 1 IDAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O 96900613 XCUODFVXDVCBED-QCUYGVNKSA-N 446.895 1.156 0 1 IDAF COc1ccc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1 110684453 TYPCDWZKHSXFOG-WOJBJXKFSA-N 442.468 1.581 0 1 IDAF C[C@@H]1Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2C(=O)N1c1ccnc2[nH]ccc12 299818489 AAHSRCQZORMVGS-CYBMUJFWSA-N 428.518 1.947 0 1 IDAF CC1=C(c2ccc3nc([C@](C)(N)c4ccc(S(=O)(=O)O)cc4)[nH]c3c2)NNC(=O)C1 586957815 DBGYJFUVGGDFCN-HXUWFJFHSA-N 427.486 1.787 0 1 IDAF OC[C@@H]1[C@H](O)C[C@H](NCC2CCOCC2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356287051 CAKIDGVOKWZRLC-WZYRSQIMSA-N 427.545 1.972 0 1 IDAF O=C1C=C[C@]23CC[C@@H](O)C[C@H]2Oc2ccc(cc23)C=CC(=O)NCCCNCCCCN1 2356568946 HAKVMCMKZIHCOX-QNIAMRLHSA-N 439.556 1.806 0 1 IDAF CC(=O)N[C@@H]1[C@H](OCC(C)=C2CC(C)(C)C[C@H]3[C@@H]2CC[C@H]3C)O[C@H](CO)[C@@H](O)[C@@H]1O 2356627196 ZTCHPQNUISFMBP-WWLIOXKDSA-N 425.566 1.746 0 1 IDAF COc1ccccc1N1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCC3CCCCC3)[C@@H]2O)CC1 2356870801 XUTWDFRNWIFCNR-DJCPXJLLSA-N 431.577 1.840 0 1 IDAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]2(O)C[C@@H]3[C@H](O)C[C@H](C)C(=O)N3CCCC[C@]12C(=O)OC 2356874149 YTEXKALAJAYHGH-LVKQMBHHSA-N 437.533 1.266 0 1 IDAF CC(=O)O[C@@H]1C=C(COC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14489660 DNKKICSBPVSNIP-XRXFAXGQSA-N 448.424 1.510 0 1 IDAF endogenous,in-man COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 15063086 NNXFUYOQDUBSHH-WGVCLNHMSA-N 430.409 1.381 0 1 IDAF endogenous,in-man O=C(NCc1ccccc1)O[C@@H]1CO[C@H]2[C@@H](n3nnnc3Sc3ncccn3)CO[C@H]21 25420938 VRPHLPLOVCABNT-FZKCQIBNSA-N 441.473 1.248 0 1 IDAF biogenic CN(C)C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175464 XNYSBLDOFRSZLK-UHFFFAOYSA-N 445.487 1.926 0 1 IDAF CN1CCN(c2cnc3c(NCCCn4cncn4)nc(-c4ccccc4)nc3n2)CC1 142885251 RNHZXCWUEBJJPH-UHFFFAOYSA-N 430.520 1.932 0 1 IDAF O=C(O)Cc1ccc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1 205039239 GRBJORLMOFKNTG-NVNXTCNLSA-N 448.443 1.118 0 1 IDAF C[C@H]1OC(=O)COC(=O)CC[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)OC(C)(C)C 1857757819 BPYPJSSWMNOYKM-OGWOLHLISA-N 434.489 1.876 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O 2356406595 ACTUUECIBHHYLY-UGCZWRCOSA-N 438.613 1.734 0 1 IDAF CC(=O)[C@H](O)[C@H](C)CC=C[C@@H]1[C@H](O)C(C)=C(C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]12O 2356513099 RQWVQCYJRCZFED-GFOFHJNTSA-N 427.541 1.934 0 1 IDAF COc1cc2c(cc1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)-c1ccc(O)cc1CC=C2CO 2356580949 FTFOYHIOGXYMQF-WWHBHXBISA-N 430.453 1.206 0 1 IDAF COCCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1 73310387 NVUXGYQVPVQMTL-UHFFFAOYSA-N 435.488 1.876 0 1 IDAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)C1CC1 95880262 HRGWLTCJYQKHNR-YJMBLLCNSA-N 437.540 1.842 0 1 IDAF Cn1cnc2cc(-c3ccc(OC[C@H]4CCCN4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O 115622110 ULFUJVVHOXLJKU-FUHWJXTLSA-N 435.528 1.945 0 1 IDAF CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c(=O)n(C)c(COC)nc13)C2=O 205419442 NJGQZLRPBSGMFW-AWEZNQCLSA-N 449.515 1.931 0 1 IDAF O=c1nc(CN2CC(c3ncc(N4CCCC4)cn3)C2)[nH]n2c(C3CCOCC3)ncc12 205461429 LYJILQJPMLZUDD-UHFFFAOYSA-N 436.520 1.301 0 1 IDAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)[C@@H](C(=O)N2CCOCC2)CN1 205481837 YQWSAZNLFASMBH-DNVCBOLYSA-N 434.968 1.485 0 1 IDAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3C[C@H](O)[C@@H](O)C3)cc2F)cn1 224799521 DWXZSEQKKSMSCO-ROUUACIJSA-N 430.461 1.258 0 1 IDAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1 586887815 GLLUHTPZBSXBQK-CABCVRRESA-N 431.392 1.769 0 1 IDAF COc1ncc([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cn1 963665101 GCFCLHHJWQOWEX-PCCBWWKXSA-N 448.479 1.688 0 1 IDAF CC(=O)O[C@@H]1C[C@]2(O)[C@@]3(CC(=O)[C@@]4(C)[C@@](OC(=O)C5=C(C)CCC5)(OC[C@]42C)[C@@H]3O)[C@H]1C 2356423736 DKNBXDRUZVMTKZ-ZBWUWUCRSA-N 448.512 1.805 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccccc1 95599996 KNHKBBCFGVHHOP-OPYAIIAOSA-N 443.548 1.575 0 3 IDAF COC(=O)[C@H](C)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)c1cccs1 25429090 AUGMODKWGVBKOY-XJKSGUPXSA-N 447.488 1.532 0 1 IDAF biogenic CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C[S@](=O)c3ccccc3)CS(=O)(=O)[C@@H]12 26569085 DPYPORNIUGOSQS-UFHLPQEXSA-N 441.527 1.002 0 1 IDAF CC(C)(CC(=O)O)CC(=O)N[C@@H]1CO[C@H]2[C@@H](n3nnnc3Oc3ccccc3)CO[C@@H]21 36364107 VTUOMUCSTNUENH-NONVJHHQSA-N 431.449 1.180 0 1 IDAF biogenic CCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2 38399592 ZRAXOXHUGBGXEL-UHFFFAOYSA-N 439.497 1.733 0 1 IDAF O=C(NC1COC1)c1ncccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701889 STEXFZNUPDHDQI-UHFFFAOYSA-N 432.444 1.664 0 1 IDAF CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NCCCCCCNC1=O 1911579920 YMVDKDGLFNDQHI-YYWHXJBOSA-N 446.592 1.619 0 1 IDAF COc1cc2c(cc1O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2356332397 CLTGLDLWQUZPJU-SQOWGTGBSA-N 448.512 1.257 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1 3441725 IHKBPSSXBCVPGK-GOSISDBHSA-N 435.502 1.136 0 3 IDAF CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 4381709 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CCOc1ccc(-c2nn(C(=O)Cn3[nH]nnc3=N)c(=O)c3ccccc23)cc1OCC 587670780 TXCGPLWOFGLIPB-UHFFFAOYSA-N 435.444 1.600 0 1 IDAF COc1ccc(Cl)c2c1CCN[C@@H]2[C@H]1CC[C@H](CO)N1CCCC[C@H](N)C(=O)O 963259815 UUBJPYGEUMIBPP-IULIOSHDSA-N 425.957 1.943 0 1 IDAF O=C(O)C(=O)CC[C@H]1N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963686506 KZFBMWDDJCRYOQ-QYZOEREBSA-N 440.452 1.194 0 1 IDAF COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4=NCCCN4)cc2)CC3)cc1 1772588984 RRTHXXDRFZXIBL-UHFFFAOYSA-N 444.495 1.923 0 1 IDAF N=C1N[C@H](Nc2ccc(S(N)(=O)=O)cc2)NN1C(=S)Nc1c(F)cccc1F 1772599999 DFAXKGAZLUQJPM-AWEZNQCLSA-N 427.462 1.049 0 1 IDAF CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](Oc2ccc(NC(=O)O[C@H]3CCCC[C@H]3F)cc2)O[C@@H]1CO 2356435167 TZGISPAOGXLRNO-LYPURALISA-N 429.441 1.349 0 1 IDAF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](C=CC[C@H](C)C(=O)[C@@H](C)O)[C@@H]1O 2356592599 DCWOIJNXHXDCKT-ULQQEFIQSA-N 427.541 1.934 0 1 IDAF O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCc2ccccc2C1 8671722 VXLFBYLHKSKIFW-UHFFFAOYSA-N 441.509 1.964 0 3 IDAF COC(=O)[C@@]12CCCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCCCN1CCCC1=O 203469045 VVHPRWRJLMAVPL-UZUQRXQVSA-N 431.533 1.745 0 3 IDAF Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1 13560660 STDKUMSDTHTDBM-UHFFFAOYSA-N 440.552 1.188 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CCN(S(C)(=O)=O)CC1 95865799 PIVQWGNYCZQADS-GOSISDBHSA-N 447.557 1.755 0 1 IDAF CCOC(=O)C(=O)CC(=O)c1ccc2ncc(C(=O)CC(=O)C(=O)OCC)c(O)c2c1 169719361 NIRYNRRPKOPAKY-UHFFFAOYSA-N 429.381 1.350 0 1 IDAF CC(=O)N1CCC2(CC1)Oc1ccc(-c3cccc(C#N)c3)cc1[C@]21N=C(N)N(C)C1=O 200768779 WIKFNDPTTKHNBG-XMMPIXPASA-N 429.480 1.981 0 1 IDAF CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@H]1[C@H]3O)[C@@]13[C@@H](OC)CC[C@@]4(CO)CN(CC)[C@H]1[C@H]2C[C@H]43 2356660713 QPXZQBCIQBOHBF-OZZOVSLZSA-N 435.605 1.921 0 1 IDAF Cc1ccc(NC(=O)NC[C@@H]2O[C@H](CC(=O)NCc3ccc(F)cc3)[C@@H](O)[C@H]2O)cc1 2356874669 YXYZURJYZJLPKI-JYRKZWEQSA-N 431.464 1.451 0 1 IDAF CC=CC(=O)O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2OC(=O)C[C@H](C)O)[C@@H]3C1)OCO5 2356874977 ZXRUSPXXLGLYOT-IRYVHXQKSA-N 441.480 1.981 0 1 IDAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)[C@]31C 15958864 GMQOHLUOROULGX-BJFPOWJFSA-N 428.445 1.190 0 1 IDAF biogenic O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncc2)CC1 84726716 GOKSDAYTCVNLDM-UHFFFAOYSA-N 437.525 1.599 0 1 IDAF O=C(CCOc1ccccc1)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1 206066359 ALYIMTDPANMSFE-UHFFFAOYSA-N 428.470 1.278 0 1 IDAF COc1ccc(-n2ncc3cnc(-c4cncc(C)n4)cc32)nc1N1CCNC[C@H](O)C1 216481326 VBLIOVPAIOHWTR-INIZCTEOSA-N 432.488 1.360 0 1 IDAF CN(C)S(=O)(=O)c1cccc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c12 586942876 RTPGUARRLAEBDZ-UHFFFAOYSA-N 443.938 1.383 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Br)c(F)c2[nH]1 587218748 IKFASIYJXRHJIO-APPZFPTMSA-N 431.218 1.289 0 1 IDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CC[C@@]12NCCc1c(OC)ccc(Cl)c12 963256210 CBRAZVHVAZRHSO-YADHBBJMSA-N 430.888 1.958 0 1 IDAF COc1ccccc1N1CCN(C[C@H](O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)CC1 1857538496 IRCBUPUOHFGCJQ-CYFREDJKSA-N 438.528 1.645 0 1 IDAF O=C(O)C[C@@H](NC(=O)C(F)(F)F)C(=O)Nc1ccc(I)cc1 29407716 ZPUXTYBTURREJI-MRVPVSSYSA-N 430.120 1.752 0 1 IDAF OC[C@H]1O[C@]2(OCc3ccc(Cc4ccc(C(F)(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O 35933726 IBYQFLWODSDFFV-OBKDMQGPSA-N 426.387 1.453 0 1 IDAF Nc1nc(Cl)c(-c2nc3ccc(F)cc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 84633038 DQRBVQLDSDLZBQ-MAWPOWPHSA-N 425.873 1.643 0 1 IDAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)NC[C@H]1C 95687396 FJULPRZAUVEBKO-QEEYODRMSA-N 427.505 1.823 0 1 IDAF CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95888566 WKEVYQHNGJGARI-KVSKMBFKSA-N 432.473 1.907 0 1 IDAF CCCOc1ccc(-c2nc(-c3cccc4c3CCN4CC(N)(CO)CO)no2)cc1N 114101277 JUVBEQPRSJAOTR-UHFFFAOYSA-N 439.516 1.819 0 1 IDAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](C(N)=O)C2)CC1 117613897 OIRQGRVJUJCUOB-HRCADAONSA-N 434.566 1.480 0 1 IDAF C[C@@H]1OC(=O)c2c(O)cc(N3CCNCC3)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C 253776769 BIVFOFJBHNICBI-CAAIWKOSSA-N 430.501 1.247 0 1 IDAF OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1F 299819889 DWCDYYDNUCIAGD-UEQSERJNSA-N 433.520 1.939 0 1 IDAF COc1cc(C=CC(=O)O[C@@H](C(=O)O)[C@](O)(Cc2ccc(O)cc2)C(=O)O)ccc1O 2356663978 CAIGUMKGQLGFBR-GHTZIAJQSA-N 432.381 1.174 0 1 IDAF CN(C(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)C1CCCCC1 9490129 IMCISQNHIBBAKQ-UHFFFAOYSA-N 433.530 1.954 0 1 IDAF O=C(COC(=O)[C@@H]1CCC(=O)N2CCC[C@H]2C(=O)N1)NC(c1ccccc1)c1ccccc1 26576409 WBVLVQNLQYEKTL-PMACEKPBSA-N 449.507 1.705 0 1 IDAF CCN1CCN(CCCCC(=O)N2CCN(CC(=O)Nc3cccc(C)c3)CC2)CC1 28646739 PJNYPBJCIKUKAR-UHFFFAOYSA-N 429.609 1.886 0 1 IDAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(OC)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101009854 WBRQJRYOZZQHQI-GCJKJVERSA-N 428.441 1.585 0 1 IDAF O=C(NC1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 20511227 PACIKERLWRBBDM-QGZVFWFLSA-N 429.583 1.621 0 1 IDAF 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COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](C)CO 4381512 PGWHTUARVSOXCJ-QMMLZNLJSA-N 426.513 1.921 0 1 IDAF OC[C@H]1O[C@H](c2ccc(Cl)c(Cc3nnc(-c4cccnc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45335691 GICPJFFHVMVCEX-IQZDNPOKSA-N 449.916 1.359 0 1 IDAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O 59734501 WODFZXPEUFAPMM-XXBIEJEFSA-N 446.408 1.086 0 1 IDAF O=C(N[C@H](Cc1ccccc1)C(=O)N1CCNCC1)c1coc(-c2ccc3c(c2)OCO3)n1 82080861 AJVTWNKGQZNOID-GOSISDBHSA-N 448.479 1.843 0 1 IDAF COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccccc3)O[C@@H]2CO)c1 95905146 VMNQMYFNQJOFMA-HLAWJBBLSA-N 446.525 1.365 0 1 IDAF CC[C@H]1/C(OC)=C\CCCN2C(=O)[C@]3(C[C@@H]2[C@H]2C[C@@H](C)C(=O)O2)OC(=O)[C@H](C)[C@@H]3[C@@H]1O 238788728 GWFZUOAXYRUXPS-SFIHZINVSA-N 435.517 1.798 0 1 IDAF Nc1nc(O)c2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2n1 586977783 INXOUVUWXKBMIH-ZETCQYMHSA-N 444.087 2.114 0 1 IDAF COC(=O)[C@@]1(CC(=O)c2cnn(C)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962982222 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O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccccn1 95906941 CYHIGVDTCJOZNR-VDZJLULYSA-N 432.427 1.872 0 1 IDAF COc1ccc(N2C(=O)[C@H]3C[C@H](n4[nH]c(=O)n(Cc5ccccc5)c4=O)C=C[C@H]3C2=O)cc1 299814271 UUVVWBZBKOWYBO-RLLQIKCJSA-N 446.463 1.702 0 1 IDAF C[C@@]12[C@@H](c3ccc(=O)oc3)CC[C@]1(O)[C@@H]1CC[C@H]3[C@H](O)[C@@H](O)[C@@H](O)C[C@]3(C)[C@H]1C[C@H]2O 2356378734 UZWNKQDKXWBVOC-NBQXPNNXSA-N 434.529 1.154 0 1 IDAF C[C@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O 2356562246 REGBMADJTTZONK-NJVJYBDUSA-N 448.465 1.129 0 1 IDAF O=c1cc(-c2cccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)oc2c1ccc1occc12 14677216 DJCDSGSDGQRCIB-DXGJXXFVSA-N 440.404 1.385 0 1 IDAF Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NC[C@H]3CCCO3)cc1CC2 20510554 LUKAAEKZZKSRCE-MRXNPFEDSA-N 428.489 1.318 0 1 IDAF O=C(CCNS(=O)(=O)c1ccccc1)NNS(=O)(=O)Cc1ccc(Cl)s1 34392438 OVHQIDLUCSGEGU-UHFFFAOYSA-N 437.952 1.221 0 1 IDAF CCC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95710268 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586955865 OOLXHMFEADDYBH-UHFFFAOYSA-N 435.550 1.885 0 1 IDAF COc1ccccc1CCn1cnc2c(c1=O)CCN(S(=O)(=O)N1CCCCC1)C2 1857615349 FSENNOSGJDNPGH-UHFFFAOYSA-N 432.546 1.583 0 1 IDAF Cc1c(C(=O)N2CCC([C@H](O)C(F)(F)F)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857616634 VKHDUEPMTXIRLG-HNNXBMFYSA-N 425.411 1.940 0 1 IDAF Cn1c(C(N)=O)nc2c1CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2 1911581067 CXEHBNGSWVICBS-ZCDTZLGTSA-N 445.392 1.901 0 1 IDAF COc1cc2c(cc1OC)[C@H]1[C@@H](CO2)Oc2c(ccc3c2C[C@H]([C@@](C)(O)CO)O3)[C@H]1O 1911584673 GYQCSMQEEQQLPU-VZWAGXQNSA-N 430.453 1.721 0 1 IDAF COc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2[C@@H]1O 2356289546 XCXSIFHATKOLSA-UXURVUHGSA-N 444.503 1.916 0 1 IDAF C[C@@H]1C(=O)N2c3ccccc3[C@]3(C[C@H](n4cnc5ccccc5c4=O)C(=O)O3)[C@H]2N1C=O 2356423344 VTWNCGVXAGXDKJ-UAOKWVNDSA-N 430.420 1.313 0 1 IDAF O=C(Cn1ccc(NC(=O)OCc2ccccc2)nc1=O)NCCCN1CCCC1=O 36389469 DPNHZGOXCMHLOC-UHFFFAOYSA-N 427.461 1.121 0 3 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccccc1 61946315 XQMLHVPKHCFFAW-BBTUJRGHSA-N 443.548 1.575 0 3 IDAF CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCOCCCN 13557593 YOQQIOOBCPPRML-NRFANRHFSA-N 437.581 1.888 0 1 IDAF COC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CNCCN1C(=O)c1cccs1 25425870 WQVJSDKJGVTTGG-SJORKVTESA-N 431.514 1.071 0 1 IDAF biogenic COC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl 26945277 DEKOWPVTPVKWEC-JTQLQIEISA-N 435.216 1.035 0 1 IDAF COC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C 27999152 IXBBSGVZUPOAKN-CLWJZODNSA-N 443.585 1.133 0 1 IDAF COC(=O)[C@@H](N[P@@](=O)(Oc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(C)C 96928052 GJZHYFSIRGBTRC-CEQLKLKJSA-N 439.348 1.691 0 1 IDAF COC(=O)N[C@@H](C)CNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12 115139837 FOWFIMWZNGRULR-LBPRGKRZSA-N 426.477 1.774 0 1 IDAF CN(Cc1ccc(S(N)(=O)=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 206314258 UYKFBMFGCGMBBH-LJQANCHMSA-N 437.472 1.224 0 1 IDAF CN(C)S(=O)(=O)N1CCc2c(sc3ncn(CCc4ccccc4N)c(=O)c23)C1 1857559095 JXFCFEWHNAFRRA-UHFFFAOYSA-N 433.559 1.447 0 1 IDAF O=C(NC[C@@H]1O[C@@H](Cc2cc(CN3CCNCC3)on2)CC[C@@H]1O)c1ccccc1F 2356299956 RBKHMCODWVHNGG-CZAAIQMYSA-N 432.496 1.100 0 1 IDAF COC[C@H]1O[C@@H](O[C@H](CCCCCC(C)=O)CCCCCC(=O)O)[C@@H](O)[C@H](O)[C@H]1O 2356379791 IBDPEULNUMJDEE-YENKWSRXSA-N 434.526 1.400 0 1 IDAF CCCCN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(Cc3cccc(OC(F)(F)F)c3)C2)C1=O 2356584647 MZWHSKVVIYUUSY-NVXWUHKLSA-N 441.450 1.744 0 1 IDAF CC(=O)OC[C@@H]1O[C@H](n2ccc3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13118632 LCOUBIHGTOPVKV-WIYBCGNWSA-N 447.440 1.897 0 1 IDAF C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(OC)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 15195930 SESPXEQOXXWBNW-FBEWHJACSA-N 436.457 1.841 0 1 IDAF biogenic Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)c(Cc4ccccc4)c(=O)n23)n(C)c1=O 34090851 SLJSKUKOZWXKJH-UHFFFAOYSA-N 443.463 1.391 0 1 IDAF C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82235341 SVIUSFRPISISJG-LVCYWYKZSA-N 440.544 1.643 0 1 IDAF CCN1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1[C@@H](C(=O)NCCOC)[C@@H]2CO 95880603 VHCDCLOJISJLHY-DBOLQNLKSA-N 429.492 1.401 0 1 IDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccncc2)O1)NCc1ccncc1 95885722 FIQBPAVSMAZNFW-KJJMTIBFSA-N 426.517 1.292 0 1 IDAF Cc1ccc(Cn2cc(CSC(=S)N3CCN(S(C)(=O)=O)CC3)nn2)cc1 96285678 VOVCCTWKKUDEGJ-UHFFFAOYSA-N 425.605 1.730 0 1 IDAF C[C@H]1CN2c3c(cc4c(C(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 142429077 OHJASJJMGQDYNR-JKBMUGKNSA-N 438.362 1.795 0 1 IDAF Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3C)N3CCN=C23)nc2ccccc12 168373344 GNDKRRZPFBIOFL-OAHLLOKOSA-N 445.531 1.431 0 1 IDAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(O)ncnc2[nH]1 586937576 RTOIZDDBPMLCKH-NSHDSACASA-N 445.910 1.166 0 1 IDAF CC(=O)CC(=O)NCCNC(=O)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586989146 YUTHOQKVVAOSGI-UHFFFAOYSA-N 431.448 1.906 0 1 IDAF COc1cc2c3c(c1)O[C@](C)(CCCCN1C(=O)[C@@H]4[C@@H](N=CN4C)N(C)C1=O)[C@@H](C2)C3=O 587436471 ROUXTJQQQYLIBE-SBNKCGQISA-N 440.500 1.934 0 1 IDAF O=c1c2cc(Br)ccc2n(Cc2cn(Cc3cccc(F)c3)nn2)c(=O)n1O 1857760025 QIABKGOOKZKKBG-UHFFFAOYSA-N 446.236 1.990 0 1 IDAF CC(=O)O[C@H]1C[C@H]2C(C)(C)C=C[C@@H](OC(C)=O)[C@]2(C)[C@@H]2C[C@H]3OC(=O)C(C)=C3[C@@H](O)[C@@]12O 2356380820 RWKYVOMJCYGDMM-JAJQYNCASA-N 448.512 1.826 0 1 IDAF CS(=O)(=O)c1ccc(OCC2(CNC(=O)Nc3cccnc3)C[C@@H](O)[C@H](O)C2)cc1 2356661293 WNJGSNIAWSOTCM-QZTJIDSGSA-N 435.502 1.188 0 1 IDAF CC(=O)OC[C@](O)(COC(=O)c1ccccc1)[C@@H](O)C=CCOC(=O)c1ccccc1 2356673726 OCQFOVJTJRPGIU-REWPJTCUSA-N 428.437 1.912 0 1 IDAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3[C@H](CCN3CC(C)(C)C)N2C)CC1 2356837199 LHZOMVKLCTYMQC-WSTZPKSXSA-N 436.597 1.097 0 1 IDAF CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@@]12C 36389028 QWWAQTBHVCIMSG-CUAVOGDASA-N 442.512 1.846 0 3 IDAF C[C@@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1cccc(F)c1 199234100 MQAUTFIOAPLTOE-NRFANRHFSA-N 433.505 1.505 0 3 IDAF C[C@]1(c2nnnn2Cc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1cccs1 203465419 BIWASAYCAHKOOK-LJQANCHMSA-N 446.558 1.302 0 3 IDAF CSc1cccc(NC(=O)N[C@@H]2C[C@H](C(=O)N(C)CC(N)=O)N(C(=O)C=C(C)C)C2)c1 25170677 FUBZCMVCBRYYED-NVXWUHKLSA-N 447.561 1.409 0 1 IDAF biogenic CN1CCN(CCCNC(=O)c2ccc3c(=O)n(C4CCCCC4)c(=O)[nH]c3c2)CC1 28641915 GQJFMIGADMONOU-UHFFFAOYSA-N 427.549 1.562 0 1 IDAF Cn1c(C(C)(C)NC(=O)c2cscn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 40379795 PXTJWPDFMVIUTB-UHFFFAOYSA-N 445.476 1.677 0 1 IDAF Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc1ccc2nc(-c3ccccc3)nn2c1 205039569 WREPHONKOJSURB-UHFFFAOYSA-N 431.456 1.855 0 1 IDAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cnnc(O)c2[nH]1 586936986 PKFITUTUSPSRLO-LLVKDONJSA-N 445.910 1.166 0 1 IDAF COc1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2cn1 586956185 YTUMZBPRNLZLNZ-UHFFFAOYSA-N 436.538 1.280 0 1 IDAF COc1cccc(-n2c(N)c([C@H]3NC[C@H]4CC(=O)N(C)c5cccc3c54)c(O)nc2=O)c1 963037913 YURDNQMBZYTUPL-ODXCJYRJSA-N 433.468 1.672 0 1 IDAF COC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cccc(OC(F)(F)F)c2)N1C 2356835427 KRQFQSGVIAXWHW-KYJSFNMBSA-N 429.439 1.912 0 1 IDAF COc1ccc(CN2C(=O)[C@H](CC(=O)NCCCN(C)C)CC(C(=O)N(C)C)=C2C)cc1 61923368 ZVJUBUYMQUVWPI-IBGZPJMESA-N 444.576 1.864 0 3 IDAF O=C(Cc1ccccc1)N[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nncs3)CS[C@H]12 1890842 AQGXMJMRSUJMOJ-SWLSCSKDSA-N 434.524 1.569 0 1 IDAF CCO[P@](=O)(O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)CC 26655378 NDOUXKPDTALAKK-LXZKKBNFSA-N 443.437 1.056 0 1 IDAF CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2ccccc2o1)C(C)C 29126758 BITOROACNLSRME-OWQGQXMQSA-N 428.489 1.667 0 1 IDAF in-vivo CCOc1cccc2c1CCC[C@H]2Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998099 RIDRKEKFAXCXMM-BYXQHVMRSA-N 441.488 1.326 0 1 IDAF CN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2CCC[C@@H]21 49552101 SMXWPOKKMNAICH-PWSUYJOCSA-N 440.503 1.024 0 1 IDAF CN(C)C(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1 73158543 FLCPCYJPBNAXHK-UHFFFAOYSA-N 443.533 1.527 0 1 IDAF COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCCO)c1 82209601 URRLDINJWVVFNC-QUCCMNQESA-N 434.533 1.992 0 1 IDAF CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCO)OCC 82211046 YJNPCEPYRWMFTQ-MSOLQXFVSA-N 448.497 1.927 0 1 IDAF O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5cccc(Cl)c5)nc-4c(O)n32)[C@@H](O)O1 101032205 KIYMQDSXVHJBPI-YRVVQQKDSA-N 428.832 1.646 0 1 IDAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(N)=O)cc3[nH]2)C(C)C)cc1 586933472 SMCZFWGBPLZACA-IBGZPJMESA-N 443.529 1.974 0 1 IDAF NC(=O)c1c(F)ccc(OCc2nn(-c3ccc(Br)cc3)c(=O)n2N)c1F 1857555727 NOPZLLVDCTVQGM-UHFFFAOYSA-N 440.204 1.466 0 1 IDAF CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)CO 2356592675 GGDYOYOEMNQXNC-FXJJGOGXSA-N 442.505 1.696 0 1 IDAF CSc1cccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4ccccc4)[C@H]32)c1 2356806575 AGVHUYHKZXRZAV-PXTPFGJHSA-N 443.594 1.898 0 1 IDAF N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)C(=O)O)c1 13782876 VWUNEAJNLUDBIX-SFHVURJKSA-N 425.466 1.667 0 1 IDAF O=C(O)CN1C(=O)/C(=c2/sc3nc(-c4cccc(Cl)c4)nn3c2=O)c2ccccc21 33607257 DLZRQFVLQWRMLO-FOCLMDBBSA-N 438.852 1.821 0 1 IDAF Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nc2n(C)c1=O 34800773 BQORHOPXTSANCX-UHFFFAOYSA-N 439.497 1.148 0 1 IDAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)O 35034185 FEJBKZCTAXWTTN-SFTDATJTSA-N 439.512 1.423 0 1 IDAF in-vivo O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(NS(=O)(=O)C(F)(F)F)cc1 39034332 AXSQSNWFJXUDQX-UHFFFAOYSA-N 435.345 1.614 0 1 IDAF COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1ccncc1)N(C)[C@H]2c1ccncc1 58538639 UXLOOZWAXWHJHU-HTUUBCJYSA-N 438.484 1.038 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)N(CC3CCOCC3)[C@@H]21 100139717 HJWCSFSTZQGMQF-DRQXVCJJSA-N 429.561 1.798 0 1 IDAF COc1ccc([C@H]2CC(c3ccc(-n4nc(C)n(N)c4=O)cc3)=NN2C(C)=O)cc1OC 103220554 MBTFQYBQYFWAKD-LJQANCHMSA-N 436.472 1.771 0 1 IDAF CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CC2)c1 116098014 PUQFRMPEHMXFJI-GOSISDBHSA-N 437.518 1.513 0 1 IDAF CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]5C[C@@H]6[C@H](O)[C@@H]5C(=C[C@H](O[C@@H]13)[C@H]24)[C@H](O)[C@@H]6OC 255263943 RXWPDIDWONSWKJ-AHLYCPAJSA-N 435.561 1.034 0 1 IDAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(OCCN(C)C)cc3[nH]2)[C@H](C)O)cc1 586938273 PUMBIRRKCABPQL-XOBRGWDASA-N 448.545 1.912 0 1 IDAF COC(=O)c1cc2[nH]c([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)nc2cc1OC 586938797 RFHPLPJDZXVVSG-ZMZPIMSZSA-N 449.485 1.767 0 1 IDAF Cc1c(C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCC2)cnn1-c1nc(O)c2c(n1)CCC2 1857614094 OFVZUPVQOCDUOW-KRWDZBQOSA-N 436.516 1.640 0 1 IDAF CC(=CCCC(C)=CCc1cc(O)c(C)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO 2356629577 JOWYQHXQROUWMG-ISBRNDMJSA-N 438.517 1.087 0 1 IDAF Cc1cccnc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 8671777 LEAIPDKRTXBYKO-CQSZACIVSA-N 430.486 1.874 0 3 IDAF O=C(N[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O)c1ccccc1 13766376 GFUGOCNWMWOVEB-UNMKOGDSSA-N 438.488 1.230 0 1 IDAF CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)N[C@@H](C(=O)O)[C@@H](C)CC)ccc12 15956412 DCRPSJUFMLYVCT-YEJXKQKISA-N 432.473 1.856 0 1 IDAF biogenic COC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(C)=O 28816938 VHHGAKUAIUOQSN-UHFFFAOYSA-N 446.514 1.933 0 1 IDAF CCCC(=O)OC[C@H](CCn1cnc2c(O)nc(N)nc21)COC(=O)[C@@H](N)[C@@H](C)CC 29484725 AWQICHCIONKAKT-YDHLFZDLSA-N 436.513 1.380 0 1 IDAF O=C(O)CCCCCCN1C(=O)CS(=O)(=O)[C@H]1CC[C@H](O)COc1ccc(F)cc1 59866777 MNKLINPOPGSEDM-LPHOPBHVSA-N 445.509 1.964 0 1 IDAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 95904986 JNONLCCNEAGFBN-YSIASYRMSA-N 433.530 1.017 0 1 IDAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCc1ccncn1 95907200 FGSBDXCXVONGMI-ZVZYQTTQSA-N 435.431 1.491 0 1 IDAF O=C(O)CNC(=O)C1=C(O)CCN(Cc2cnc(Oc3ccc(C4CC4)cc3)cn2)C1=O 208111155 OLXZTNCUQWTCSO-UHFFFAOYSA-N 438.440 1.892 0 1 IDAF CC1(C)OC(=O)C=C[C@]12CC[C@]13C[C@]4(C)C(=O)[C@](C)(C[C@H]1[C@@]2(C)O)[C@]31COC(=O)[C@@H]1[C@H]4O 238766406 NWYDCUYRVQYSRT-XWTGAFSDSA-N 444.524 1.935 0 1 IDAF Cc1c(Br)ccc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12 587219261 NPECIHBCUKRISA-KOLCDFICSA-N 427.255 1.458 0 1 IDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(S(N)(=O)=O)cc12 587840693 MMCPQKCDNJQXBO-QPFGOUBPSA-N 440.294 1.966 0 1 IDAF CCCn1c(N)c([C@@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3cccc(F)c32)c(O)nc1=O 962896300 BPDSZQRDBKOOKL-BTDLBPIBSA-N 430.358 1.485 0 1 IDAF O=C(Nc1nccs1)[C@@H]1CCCN1C(=O)[C@H](NC(=O)N1CCOCC1)c1ccccc1 1772617605 DBLIITSZULZWAA-DLBZAZTESA-N 443.529 1.856 0 1 IDAF CC[C@H](C)NC[C@H](O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 1857538141 ZDFONKAUIGOSGG-LPHOPBHVSA-N 449.573 1.434 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](N)C(C)C)Oc2ccc(cc2)C=CNC1=O 2356638623 LLUJGQGIRLFBAZ-YSCIFQABSA-N 442.560 1.650 0 1 IDAF COc1cccc(C(=O)NCCCC[C@H](CO)NC(=O)c2cccc(OC)c2O)c1O 2356715312 VJWVLLLSLDIXGK-CQSZACIVSA-N 432.473 1.806 0 1 IDAF CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@H]2[C@H]1CCN2C1CCOCC1 2356867673 WULYDALRVJVVQO-KJXAQDMKSA-N 426.561 1.408 0 1 IDAF 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C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(=N)[nH]c3ccc(F)cc32)n1 1857774985 UCVBGOFWXMCWGA-GFCCVEGCSA-N 446.508 1.626 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356288304 AHEVTKVNQUONTD-RNDWMSIDSA-N 433.455 1.442 0 1 IDAF COc1cccc(CN2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@@H]2C[C@H](O)CN23)c1 2356289899 DBGWFTWHHHWNBQ-RXVVDRJESA-N 439.487 1.393 0 1 IDAF CC(C)(CC(=O)O)CC(=O)N1CC2(C1)CN(C(=O)c1ccccc1F)C[C@H]1COCCN12 2356453098 NRQKNRKJWOPZRT-INIZCTEOSA-N 447.507 1.454 0 1 IDAF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@]1(O)C(=O)OC[C@]1(O)C2 1681749 DPEYSAOEFZKBPG-PMOQBDJRSA-N 446.452 1.437 0 3 IDAF biogenic O=P(O)(O)C(Nc1ncc(Br)cc1Br)P(=O)(O)O 13532383 YARWVPFWWYHTQO-UHFFFAOYSA-N 425.894 1.658 0 1 IDAF COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 15063091 NNXFUYOQDUBSHH-UXAOXDLYSA-N 430.409 1.381 0 1 IDAF endogenous,in-man CC(=O)O[C@@H]1C[C@]2(O)C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2 72185220 AOLKDXFBABOMHP-CNPJFBIHSA-N 440.489 1.857 0 1 IDAF biogenic CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]c(C(N)=O)cc34)n2)CC1 95584035 YPPJXPIUZCFOSQ-UHFFFAOYSA-N 441.513 1.594 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)S(C)(=O)=O 95730257 YKXPYIASKYVMCP-KHYOSLBOSA-N 437.562 1.760 0 1 IDAF C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cc1)C(F)(F)F 112949691 IMIZVELSXSSHES-KRWDZBQOSA-N 430.452 1.945 0 1 IDAF O=C(COc1ccccc1N1CCOCC1)NC[C@@H](O)CN1CCc2ccccc2C1 218911792 GDSFAPAOBYYWAC-OAQYLSRUSA-N 425.529 1.437 0 1 IDAF COC(=O)c1cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2cn1 587181493 SKCJLLGNXNWBCI-UHFFFAOYSA-N 427.158 1.448 0 1 IDAF N[C@H](Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587220250 RBOYAVQOBBAIBZ-BDAKNGLRSA-N 436.774 1.539 0 1 IDAF Cc1cccc(NC(=O)[C@@H]2C[C@@H](C(=O)Nc3cccc(C)n3)N2NC(=O)c2ccncc2)n1 653817191 WAYBCIHKUPLMII-ROUUACIJSA-N 445.483 1.854 0 1 IDAF COc1cccc(CC(=O)N[C@@H]2CCC[C@H](C(=O)N3CCN(C)CC3)CC(=O)N(C)C2)c1 2356298941 LGUANFMWKWVROG-VQTJNVASSA-N 444.576 1.145 0 1 IDAF CCCCC[C@H](O)C=C[C@@H]1[C@H](O)C[C@@H](O)[C@@H]1CC=CCCCC(=O)NC(CO)CO 2356579749 IRAOUIWKWHBHDC-MLBCHFTJSA-N 427.582 1.428 0 1 IDAF CN(C)c1ccc(C(=O)N2CC[C@H](CC(=O)O)[C@H](CCN3CCC[C@H]3C(N)=O)C2)cc1 2356828586 IIKOAYBJMKDXPH-GGPKGHCWSA-N 430.549 1.645 0 1 IDAF CNCCNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(COC)C(C(=O)O)=C3C1 2356854962 QXTJEVWYWKVACH-SXNKMHHDSA-N 434.581 1.411 0 1 IDAF COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@@H](CO)O2)nn1 95907219 HLTFJJYVJJZGHO-FRQCXROJSA-N 433.465 1.274 0 3 IDAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 14813805 NUFNGCDVYZKSKE-XISZCKLTSA-N 446.408 1.086 0 1 IDAF endogenous,in-man CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](O)[C@@H](N)CC(C)C)C(C)C)C(C)C 27427106 YSOFSRKCAJLYTE-VJANTYMQSA-N 428.618 1.165 0 1 IDAF C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)Nc1ccccc1 27428510 CDMKWESEIDQQND-QMMLZNLJSA-N 439.560 1.314 0 1 IDAF CN[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C[C@H]1NC 27563066 YSDZYDURIUBPFA-QZTJIDSGSA-N 428.439 1.963 0 1 IDAF OCCNc1nc(N2CCCCCC2)c2nc(NCCO)nc(N3CCCCCC3)c2n1 28710623 NNUGTDOGUNBRTD-UHFFFAOYSA-N 444.584 1.989 0 1 IDAF CN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2CCC[C@H]21 53669762 SMXWPOKKMNAICH-ZYHUDNBSSA-N 440.503 1.024 0 1 IDAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)O)cs2)c1 82084119 STRHSWWLSOHRBX-HNNXBMFYSA-N 439.515 1.837 0 1 IDAF CC(=O)[C@@]12O[C@]3(COC[C@H](c4ccccc4)N3C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 95783897 HDTPONAHAQVECF-PCVLGWKGSA-N 432.432 1.460 0 1 IDAF CS(=O)(=O)N1CC[C@@H](CNC(=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166214918 OUDRYLCSGHFIRG-HNNXBMFYSA-N 443.529 1.641 0 1 IDAF CCOCc1cc(OC)nc(N2C[C@@H]3[C@](c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)c1 220954529 OCCCKEDUBNBLLE-DYESRHJHSA-N 445.545 1.301 0 1 IDAF COC(=O)c1ccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2n1 587184556 BXJSQMZWAKNQJK-UHFFFAOYSA-N 427.158 1.297 0 1 IDAF CCS(=O)(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2 653760629 JBSSUNQRJYADJR-XQAQDONZSA-N 427.477 1.623 0 1 IDAF C[C@@H](O)[C@H](N)C(=O)NC/C=C/Cn1cnc2cc(Br)c(Cl)cc2c1=O 1857595743 MTWPLQHFTHLASQ-XKKUMHBKSA-N 429.702 1.193 0 1 IDAF CN(CCc1ccccn1)[C@@H]1[C@H](CNC(=O)c2ccc(F)c(Cl)c2)O[C@H](CO)[C@H]1O 2356828430 IGOVIOYBQOKVHZ-MTQWCTHYSA-N 437.899 1.268 0 1 IDAF COc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 8582478 SRHZGOZLFMDSQV-UHFFFAOYSA-N 446.481 1.491 0 3 IDAF CCCC(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1cc2c(cc1C)CCCS2(=O)=O 61897686 UEUGNYVVOWUWQI-IBGZPJMESA-N 442.559 1.311 0 3 IDAF CC1=C(C)C[C@@H]2[C@H](C1)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)S2(=O)=O 25978389 XTXFMSMFKDEYJU-RBUKOAKNSA-N 433.578 1.666 0 1 IDAF C[n+]1ccccc1N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 27523636 FOWPRDSUIBHXGU-WWNBULGVSA-O 441.533 1.296 0 1 IDAF O=C(Cc1ccccc1)N[C@H]1C(=O)N2C(C(=O)O)=C(CSC3N=NN=N3)CS[C@H]12 29402817 JHYVYITWIXKCEL-SWLSCSKDSA-N 432.487 1.818 0 1 IDAF O=C(Nc1ccc(CCNC2=NCCN2)cc1)Nc1ccc(CCNC2=NCCN2)cc1 45228365 UAVRJTDEFCSNRK-UHFFFAOYSA-N 434.548 1.513 0 1 IDAF C[C@@H](CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1cccc2ccccc12 84722565 WXXRYSDKERGFCV-UYIRLIIUSA-N 435.484 1.807 0 1 IDAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccccc3-c3ccccc3)O2)c(=O)[nH]c1=O 95579652 ZJWGTKNGOCZVPK-ZCNNSNEGSA-N 436.468 1.982 0 1 IDAF O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3cccnc3)nn2)O[C@@H]1CO)c1ccccc1 95904794 MJNRELKOMIWXAQ-FBBABVLZSA-N 443.529 1.617 0 1 IDAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2cnc(C)c(Br)n2)c1OC 587940730 LJXSYIPHGSAXDM-UHFFFAOYSA-N 428.239 1.785 0 1 IDAF CC1(C)N(O)C(c2ccc(OCC(=O)N[C@@H](CCCCN)C(=O)O)cc2)=[N+]([O-])C1(C)C 29041350 QTPMYFXGFVRXKJ-INIZCTEOSA-N 436.509 1.283 0 1 IDAF Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1 40488563 XLLSTVYNFIRBRM-MUCNXURCSA-N 446.467 1.125 0 1 IDAF Cc1cc(C)c2c(n1)[nH]n1c(=N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nnc21 40943358 KLAOBBJLDJLARW-UHFFFAOYSA-N 443.471 1.752 0 1 IDAF CN1CCN(CC(=O)N2CCc3[nH]c(-c4cc5cc(Cl)ccc5[nH]c4=O)nc3C2)CC1 68267326 IYMIUJNWBCGQGI-UHFFFAOYSA-N 440.935 1.704 0 1 IDAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCN(C)C 82071235 MWSXWQAEPAICIJ-SFHVURJKSA-N 448.545 1.680 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)S(C)(=O)=O 95726914 IBNYWMPBUFPLGG-DOXZYTNZSA-N 448.545 1.255 0 1 IDAF CN(C)CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@H]1CO 95906826 VZBLJCPZYCZSDZ-BBWFWOEESA-N 446.470 1.803 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1CC1CCOCC1 100140139 PSUGAAKXXABFGZ-GDJATURSSA-N 429.561 1.798 0 1 IDAF CN(CCc1cnn(-c2nccc3c(O)ncnc23)c1)Cc1ccc(S(C)(=O)=O)cc1 653720442 FGIPAHGTFZFKQH-UHFFFAOYSA-N 438.513 1.994 0 1 IDAF Nc1noc2ccc(-c3cnc4ccc(NCCN5CCS(=O)(=O)CC5)nn34)cc12 1772590554 MOEAFOLWCWEYJU-UHFFFAOYSA-N 427.490 1.262 0 1 IDAF C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)c1c(O)c([C@@]23CC[C@@H](O)[C@@H](O2)[C@H]3O)cn(O)c1=O 2356495560 VWTPXSZEHJMEGW-ZANROAASSA-N 431.485 1.712 0 1 IDAF COC(=O)[C@H](C[C@@]1(O)c2ccccc2N2C(=O)C(C)(C)N[C@@H]21)n1cnc2ccccc2c1=O 2356641061 YXSZOHZDGZIRMS-NSXLHWASSA-N 448.479 1.443 0 1 IDAF C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O 4111250 LGSYLXUJZZVIOI-PVAVHDDUSA-N 432.521 1.103 0 1 IDAF COc1ccc(CCC(=O)c2c(O)cc(OCCNS(=O)(=O)O)cc2O)cc1O 27424651 QHBSBTKMASTCBQ-UHFFFAOYSA-N 427.431 1.399 0 1 IDAF COc1ccc(N/C(=C\[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1 101060761 ZQMBHADFHPFHOJ-OGBKAESYSA-N 431.493 1.776 0 1 IDAF C[C@H](CO)Nc1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1S(C)(=O)=O 115625360 UCYVUDSTMUWKLV-GFCCVEGCSA-N 443.529 1.766 0 1 IDAF C=c1[nH]/c(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)c(O)c1C(=O)OC 169687570 AYVVUFKRRXZTSO-VCHYOVAHSA-N 437.452 1.211 0 1 IDAF COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]1)C2 587247721 XVPFJDJPQBIPKG-QFIPXVFZSA-N 442.541 1.935 0 1 IDAF COCC(=O)N1C[C@H]2COCCN2C2(C1)CN(C(=O)c1ccc(C(F)(F)F)cc1)C2 2356289451 VZOOGBFJDVLZGB-INIZCTEOSA-N 427.423 1.089 0 1 IDAF Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCc4cccs4)CC3)ccc21 6577317 FAEBKVNFLWVCPT-UHFFFAOYSA-N 435.527 1.910 0 3 IDAF aggregator CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCCCC1 6577388 XCOAYQKOZRLWND-HNNXBMFYSA-N 441.575 1.980 0 3 IDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8692808 CVUVYLAGNMYYGE-SLDRDFCHSA-N 429.498 1.217 0 1 IDAF CCOc1cccc2c1CCC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13649526 RIDRKEKFAXCXMM-XTSRKLGDSA-N 441.488 1.326 0 1 IDAF CC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@H](=O)O 13733573 PVTPKXMAKXRUSO-FGTMMUONSA-N 427.482 1.676 0 1 IDAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O 28864841 ZUFJRHNXKCTTSE-MJBXVCDLSA-N 429.260 1.622 0 1 IDAF CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CN4CCNCC4)ccc3N2C1 45350706 ZNHIRXDMZQBJSF-INIZCTEOSA-N 445.589 1.186 0 1 IDAF Cc1ccccc1SC[C@H]1O[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 49014244 ONRJXNKUWBFJQE-ZVPPYCNOSA-N 443.529 1.747 0 1 IDAF COc1ccc(-n2cnn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 72177019 CJFRUAJVNDCFDX-HXUWFJFHSA-N 428.399 1.500 0 1 IDAF CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C 82235210 ALPHPYQBEXHVQC-GPMSIDNRSA-N 448.589 1.428 0 1 IDAF CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C 82235457 KUUKXRLIFDYDBK-VQTJNVASSA-N 430.549 1.579 0 1 IDAF C[C@@H]1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)n1C 147100094 GTAKQYAMAIOIFO-CYBMUJFWSA-N 447.333 1.900 0 1 IDAF C[C@@]1(c2cc(NC(=O)[C@H]3CC3(F)F)ccc2F)CS(=O)(=O)[C@]2(CCOC2)C(=N)N1 147253337 JKPKICRGEGPRQC-DQYPLSBCSA-N 431.436 1.789 0 1 IDAF CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccccc2)c1 205885362 QWMAALPYOXSBBR-KRWDZBQOSA-N 448.570 1.992 0 1 IDAF CS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCC2)CC1 223007206 DGMPTLLUYMIBOG-UHFFFAOYSA-N 428.986 1.932 0 1 IDAF O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586888889 KPFJOUOOHWPNJI-KBPBESRZSA-N 445.375 1.861 0 1 IDAF 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CCCC(=O)N1CC2(C1)CN(C(=O)COC)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95793750 NLVZFWSQFKLRJC-GOSISDBHSA-N 429.517 1.589 0 1 IDAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCOC)O[C@@H]1CO2 95888399 IHRBIJYXVKLGBU-KVSKMBFKSA-N 433.505 1.568 0 1 IDAF O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCc2ccccc2C1 95904779 UUCVYODLOURTDX-NNWRFLSQSA-N 442.537 1.624 0 1 IDAF CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC[C@@H](CO)C4)n3)cc2)CC1 115624259 SKCHBNBOFFVEPB-GOSISDBHSA-N 448.571 1.956 0 1 IDAF COC(=O)c1ccc(-n2c(O)c(CC(=O)O)c(CC(=O)O)c2O)c(O[C@H]2CCOC2)c1 587924527 BKMOOZVFGXNJFA-NSHDSACASA-N 435.385 1.097 0 1 IDAF Cn1nccc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1 1772589487 RIIYFTNKTHJIJF-UHFFFAOYSA-N 426.498 1.764 0 1 IDAF CC1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)c3ccc(F)c(Cl)c3)[C@H](O)[C@H]2O)CC1 2356843306 NKLHSABQDFSKQT-NBMJBFSESA-N 428.888 1.347 0 1 IDAF CC(C)CCNC(=O)[C@@H]1CO[C@](O)([C@H](Cc2ccccc2)NC(=O)CC(C)C)CN1C 205855233 OTPCTAUZTJAOLK-HFMPRLQTSA-N 433.593 1.942 0 3 IDAF CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCOCCCN 13557598 QFYHUKFIAHRFNT-OAQYLSRUSA-N 436.597 1.461 0 1 IDAF CCOc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 29210885 YBZPDDBNKAIVSE-KRWDZBQOSA-N 433.530 1.364 0 1 IDAF C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)NC(=O)NC1=O 59688527 NZWCKNGEMCPIOP-MRXNPFEDSA-N 435.424 1.477 0 1 IDAF CCCCOCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(CC)n1 82071029 HUHZKLVIOHDMCF-OAHLLOKOSA-N 444.623 1.954 0 1 IDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O 95854050 RQLRNTOIXIWHNU-GUXCAODWSA-N 433.549 1.833 0 1 IDAF COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCC(N)=O)CC3)c2=O)cn1 101675246 VNSCNWLXUYATCI-HDJSIYSDSA-N 439.476 1.133 0 1 IDAF O=C(NC[C@@H](O)CO)c1ncncc1Nc1ccc(I)cc1F 169334405 UDNBJJYTYGBAIK-SECBINFHSA-N 432.193 1.047 0 1 IDAF CC1=C(N2C=CC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 206951317 AECDOFBREVTLKQ-FQEVSTJZSA-N 438.480 1.968 0 1 IDAF COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)ccc1O[C@H](O)CCO 238771068 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1.560 0 1 IDAF COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)c(OC)cc3o2)cc1 59736497 YMFOIRDYBGXPNA-ZQUBBXCKSA-N 430.409 1.337 0 1 IDAF biogenic C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)CC1CC1 95856841 HNQMRPXTLMLLEW-CLCXKQKWSA-N 439.578 1.620 0 1 IDAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)CC1CC1 95867012 YDEKZVIETYGSKO-SQMBMXPBSA-N 435.524 1.942 0 1 IDAF CC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(C)=S)OC3=O)cc2F)CCO1 96937706 JITHBQGNIACADB-AWEZNQCLSA-N 428.461 1.827 0 1 IDAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)cc1OCC1CCNCC1 115076174 BJCLPTYOTQJQPS-UHFFFAOYSA-N 445.495 1.305 0 1 IDAF O=C1C=C(N2CCC3(CCN(C[C@@H]4OCCc5c4ccc4c5COC4=O)CC3)C2=O)CO1 206790685 BMHWVOJOECXJOS-FQEVSTJZSA-N 438.480 1.726 0 1 IDAF N[C@@H](Cc1nc2cccc(OCc3ccccc3)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587221913 RLNQIJFVDNIEAT-HOCLYGCPSA-N 440.456 1.446 0 1 IDAF Cc1cc(C(=O)N[C@H]2CCC[C@@H](C(=O)N(C)Cc3cccnc3)CC(=O)N(C)C2)no1 2356301932 IDTHSWAYGOPNOF-MSOLQXFVSA-N 427.505 1.784 0 1 IDAF Cc1ccc(CN2CC[C@@H]3[C@@H]2C(=O)NC[C@@H](CCC(=O)NCc2cccnc2)N3C)cc1 2356824928 HABOEMLNUBSFAF-CQOQZXRMSA-N 435.572 1.860 0 1 IDAF CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1ccc(C)cc1 14952729 JCCIKOYRUWHOHY-IBGZPJMESA-N 431.514 1.842 0 1 IDAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CN(C(C)=O)C1 95867785 LRICTGYJZSQIRK-FQEVSTJZSA-N 434.496 1.871 0 1 IDAF COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCNC(=O)Cc2ccccn2)O[C@H]1CO 95907787 AOZMTWDNWAPOQA-LMNJBCLMSA-N 442.516 1.869 0 1 IDAF CN(C)CCn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21 116870289 UYXZIORNPODPGH-UHFFFAOYSA-N 432.488 1.692 0 1 IDAF CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](OC(C)=O)(O3)[C@](C)(O)C[C@@H]2OC(C)=O)OC1=O 157023076 FXTPRPUFRIQMHJ-LIQUVJRASA-N 438.429 1.202 0 1 IDAF CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)C(=O)N1CCC[C@@H]1C(N)=O 169294417 GQMGPKYVBVSMLI-BPKGMFCQSA-N 440.585 1.933 0 1 IDAF C=[S@@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(N)nc4ccccc43)n2)CC1 169694610 CTCWKARBWYESMQ-BRRNQIAESA-N 427.534 1.202 0 1 IDAF C=c1nns/c1=c1\[nH][nH]c(=O)\c1=C/c1cn(C)c2cccc(OCc3ccccn3)c12 169725255 OOMIECNVKSBXDE-PTWQKYQPSA-N 430.493 1.546 0 1 IDAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(CCO)ccc4[nH]3)cc2)CC1 586956505 BYQNKMWYERANDK-UHFFFAOYSA-N 428.514 1.618 0 1 IDAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(O)ncnc4[nH]3)c2c1)N1CCOCC1 586960745 OAPULGNDIPKMRK-UHFFFAOYSA-N 428.430 1.000 0 1 IDAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1cc[nH]c1 961949118 JALMYMPSNBSURR-VABKMULXSA-N 446.507 1.796 0 1 IDAF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(F)cnc32)cc1NC1COC1 1772626253 TXZRSXTWLLARGE-MRXNPFEDSA-N 432.431 1.604 0 1 IDAF COc1cc(OC)nc(NC(=O)NS(=O)(=O)Oc2ccccc2C(=O)OC(C)C)n1 1857584253 NZMKRSAJRZJDAH-UHFFFAOYSA-N 440.434 1.504 0 1 IDAF O=C(O)[C@]1(O)O[C@@H]2[C@H](O)c3nc4cccc(O)c4nc3C[C@@H]2[C@@H]1c1c[nH]c2ccccc12 2356325234 NFKKAYYYJYWZMD-MXKWWQFISA-N 433.420 1.978 0 1 IDAF CC=CC(=O)O[C@@H]1CN2Cc3cc4c(cc3[C@@]13C=C[C@H](OC(=O)C[C@H](C)O)C[C@H]23)OCO4 2356516771 JBUJLIZQYREJLN-CYHDNCAYSA-N 441.480 1.981 0 1 IDAF CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3Cc3cccc(F)c3)O2)CC1 95887277 UZQWVSGPDQQYNK-LNRXMEIDSA-N 435.540 1.099 0 3 IDAF O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3 250529929 KFLFJDFLCLHVQZ-XAWHHARUSA-N 438.505 1.986 0 3 IDAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCCO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 13473829 PSHSNKMMQCXDEU-MYDCNYLUSA-N 443.452 1.696 0 1 IDAF COC(=O)[C@H](C)N[P@](=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1 26002540 JIQWPHCYEYORRP-FZPQWHJUSA-N 434.393 1.806 0 1 IDAF CCc1ccc(CCc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1 28571945 XZESWSCCDDJTRA-PFKOEMKTSA-N 427.497 1.694 0 1 IDAF COC(=O)[C@H]1CO[C@H](C)[C@H]2CN3CC[C@@]4(C(=O)Nc5cc(OC)c(OC)cc54)[C@@H]3C[C@H]12 33903727 RZTBBIIHQWIBBU-KCSAJHHTSA-N 430.501 1.812 0 1 IDAF O=C(O)C1=C[C@H](O)[C@@H](O)[C@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)O1 39559702 WDPSTRJURLRBJC-UQIDSAAFSA-N 428.349 1.297 0 1 IDAF biogenic C/C=C/C(=O)OC[C@]12CC[C@@]3(C)O[C@H]3[C@@H]1O[C@@H]1[C@H](O)[C@@H](OC(=O)/C=C/C)[C@@]2(C)[C@@]12CO2 44201788 AORDJAOTTSBDSV-ZISGGXLOSA-N 434.485 1.449 0 1 IDAF CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1nnc(C(F)(F)F)s1 49046242 GHKONNZHCCSTDJ-MNOVXSKESA-N 435.428 1.916 0 1 IDAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCOC[C@@H]3CO)ns2)n1 64512247 SUJWLPAXHJVCKJ-HNNXBMFYSA-N 426.506 1.821 0 1 IDAF O=C(C1CN(S(=O)(=O)c2cccc3ncccc23)C1)N1CCN(c2ccncc2)CC1 84671984 GLJRUHNTCQSZIO-UHFFFAOYSA-N 437.525 1.599 0 1 IDAF O=C(O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Cc1ccccn1 95879213 HSWBCYDWHZAAQB-HVJHZFLKSA-N 435.480 1.628 0 1 IDAF O=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(-c4ccc(Cn5cncn5)nc4)ccc3N12 96907360 MAICSDYQVMOJFD-ICSRJNTNSA-N 430.428 1.766 0 1 IDAF Cc1noc(C)c1CN1C[C@H]2CN(CCNS(=O)(=O)c3ccc(C#N)cc3)C[C@@H](C1)O2 136729782 PCKDXYZUAWJFCD-KDURUIRLSA-N 445.545 1.027 0 1 IDAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(N)ncnc2[nH]1 586935886 JXZUKTLDZUMGHZ-NSHDSACASA-N 444.926 1.043 0 1 IDAF CCS(=O)(=O)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1 587181721 ARTRNIZETNIJSJ-UHFFFAOYSA-N 446.226 1.829 0 1 IDAF Nc1ncc(-c2nc[nH]c3ncc(F)c2-3)nc1C(=O)Nc1ncccc1N1CCC(N)CC1 1772628080 DGKQFAFCFMHDSZ-UHFFFAOYSA-N 448.466 1.663 0 1 IDAF CC(=O)N[C@H](CS[C@H](C=CC=CC=CCC(=O)O)[C@H](O)CCCC(=O)O)C(=O)O 2356510565 DQZAODKDYPISGR-BZUAXINKSA-N 429.491 1.437 0 1 IDAF O=C(NCCN1CCOCC1)C1=CNN2C1=N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 104032940 QCZZWLNBTPUASB-HIFRSBDPSA-N 429.468 1.675 0 3 IDAF CC(=O)N1CCN(C(=O)NC2CCCCC2)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1 25422475 NEOPDDQZQLDAOT-VQTJNVASSA-N 449.596 1.502 0 1 IDAF biogenic C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4nccn4)ccnc23)CCN1C(=O)c1ccccc1 34821159 LKULNNBUWWEKRR-OAHLLOKOSA-N 443.467 1.699 0 1 IDAF CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O 66075777 UUAOFDSGHPZANS-JYJNAYRXSA-N 445.582 1.256 0 1 IDAF C[C@@H]1O[C@H](OC2=Cc3oc(-c4ccc(O)cc4)c(O)c(=O)c3[C@H](O)C2)[C@H](O)[C@H](O)[C@H]1C 95099462 CPGAEJIULKVHLS-PAHONGITSA-N 432.425 1.615 0 1 IDAF biogenic,in-vitro C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cc3Cl)CC2)NC(=O)NC1=O 96915904 UUVJATOETXKOAS-MRXNPFEDSA-N 436.317 1.765 0 1 IDAF CN(C)CCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C1\C(=O)Nc2cc(F)ccc21 101740218 HIVWAJJNTIWRRK-IIRVMKKASA-N 425.485 1.296 0 1 IDAF Cc1nc2ccc(S(=O)(=O)NCCO)cc2c2c1C(=O)[C@@H](c1c(C)nn(C)c1C)C2=O 103279329 KKNPMQMHKRHQAO-LJQANCHMSA-N 442.497 1.327 0 1 IDAF O=C1[C@@H](C(=O)N2CCCC2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 169694442 GNVUSVJDTFGETE-WLBCUGRBSA-N 438.524 1.374 0 1 IDAF COC(=O)c1cc(Br)c2[nH]c([C@@H](C)NS(=O)(=O)c3cnn(C)c3)nc2c1 586937580 GMTQVSCRNOSJOM-MRVPVSSYSA-N 442.295 1.885 0 1 IDAF COc1cc2c3c(c1)O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H](c4ccccc4)OC[C@H]1O)[C@@H](C2)C3=O 587454048 RGTUSCQASIMLJC-BNRFJHKNSA-N 428.437 1.008 0 1 IDAF COc1cc2nc(N3CCOCC3)nc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OC 653700253 FFTLEYLETXOQQM-UHFFFAOYSA-N 434.460 1.539 0 1 IDAF CCCCCC[C@H](O)C=COC(=O)[C@@H]1[C@H](C)OC(=O)[C@H](C)[C@H](O)[C@](C)(O)[C@H](O)[C@H]1C 2356474049 ALINAPXPPYTTOZ-SCDBGBDASA-N 430.538 1.681 0 1 IDAF COC(=O)[C@H](OC(=O)C=Cc1ccc(O)c(OC)c1)[C@@](O)(Cc1ccc(O)cc1)C(=O)O 2356586681 KDWKKKZBMJVTQY-UGKGYDQZSA-N 446.408 1.263 0 1 IDAF C[C@]12CC[C@H](O)[C@@H](O)[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 2356624870 RHIQPXHDMPKJGN-JSCYAYAKSA-N 432.513 1.363 0 1 IDAF CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 198919761 RQRLVPYQLSRVPL-PMACEKPBSA-N 430.549 1.750 0 3 IDAF O=C(O)CC[C@@H](NC(=O)c1ccc(OCc2ccc3nc[nH]c(=O)c3c2)cc1)C(=O)O 27995762 SBHZEAREFBGFNL-QGZVFWFLSA-N 425.397 1.550 0 1 IDAF Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12 31870797 YJJXVFBNOUATSD-QRVBRYPASA-N 431.452 1.743 0 1 IDAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCc1ccncn1 95675712 MOYKFZGAGJCWIL-LESCRADOSA-N 433.415 1.267 0 1 IDAF C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)c(Br)c(=O)[nH]1 147116057 JLUASIKJOXWFAC-LBPRGKRZSA-N 433.306 1.889 0 1 IDAF COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 299885775 VZZWHGRPGPIJJN-UKRRQHHQSA-N 442.520 1.429 0 1 IDAF C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)C1=O 653711564 SHGFDVMIHXXUBC-NFBKMPQASA-N 444.482 1.915 0 1 IDAF COC(=O)C1=C2CCCN2C(=O)C[C@]12N[C@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962642403 ZPYQNLYHDDCHNY-ORAYPTAESA-N 440.374 1.833 0 1 IDAF CN1CCN(C(=O)[C@@H]2CCC[C@H](NCc3cccc4c3OCO4)CN(C)C(=O)C2)CC1 2356296000 ZPAOLZRGOZXFQI-MJGOQNOKSA-N 430.549 1.296 0 1 IDAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCSCC2)cc1 2356306757 RIMUWNJOLRBKSW-KURKYZTESA-N 425.620 1.733 0 1 IDAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@@H]2C[C@H](O)CN23)cc1 2356319777 FLLHIZQHVYSVJD-RXVVDRJESA-N 439.487 1.393 0 1 IDAF O=C(O)[C@]1(O)O[C@H]2[C@@H](Cc3nc4c(O)cccc4nc3[C@H]2O)[C@@H]1c1c[nH]c2ccccc12 2356325231 NFKKAYYYJYWZMD-FHKGBGNESA-N 433.420 1.978 0 1 IDAF CC(=O)c1ccc(O[C@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356400867 MEEFNALTIANJSU-GMISPTPDSA-N 444.436 1.038 0 1 IDAF CCNC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Nc1cc(F)ccc1F 95794624 NRAXCFPIFLUTIO-PHRNICBLSA-N 432.427 1.458 0 3 IDAF C[C@H]1C(c2cn3cnc(C(=O)c4ccncc4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 28641416 NQOMXHGXYGOGGP-KBNRHUEMSA-N 438.465 1.675 0 1 IDAF O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1 95677122 ZCGNSQNJACZJHF-HKBOAZHASA-N 432.565 1.031 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CN(CC2CCOCC2)C1 95867711 HUSJGAJZRUEBSA-IBGZPJMESA-N 449.573 1.465 0 1 IDAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587041331 FJZHIMGAPFEQID-GOSISDBHSA-N 445.589 1.933 0 1 IDAF Cc1c(C(=O)N2CC(N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857594612 ZEVKOPZKRJFWLF-UHFFFAOYSA-N 427.465 1.208 0 1 IDAF O=C(COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O)N1CCN(CCO)CC1 1857650690 ZXCHDLIBUZZPLJ-UHFFFAOYSA-N 440.452 1.387 0 1 IDAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccccn3)C2)C(=O)N1Cc1ccccc1Cl 2356318174 XCPADZSZVHGSQU-HKUYNNGSSA-N 426.904 1.294 0 1 IDAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@]1(O)C(C)(C)CCC(=O)[C@]21C 2356421242 ZYLJCUKCYXHXHV-PLAOMAIDSA-N 434.485 1.757 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@]2(O)CCCN2C(=O)[C@@]1(O)[C@H]3OC 2356838814 MDKHNEIRSXBBRH-IKPGRFEGSA-N 441.484 1.727 0 1 IDAF CN1CCN(C[C@H]2CN3CC[C@H]2C[C@H]3CNC(=S)Nc2ccc(N(C)C)cc2)CC1 2356848475 PFEGIXMKZXVLAC-IPJJNNNSSA-N 430.666 1.997 0 1 IDAF C[C@@H]1C[C@@H](C)CN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)C1 2964797 NRBMYKWVULIKLU-IAGOWNOFSA-N 429.583 1.287 0 3 IDAF CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O 13678677 HYMVDRPLNPGRAA-MOROJQBDSA-N 448.936 1.482 0 1 IDAF COc1ccccc1N1CCN(CCN2C(=O)N[C@H]3c4ccccc4N(C)[C@@H]3C2=O)CC1 58543587 VPPJCZINKXLYCI-VXKWHMMOSA-N 435.528 1.929 0 1 IDAF CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCO)C(=O)c1ccccc1 82193007 FMHGZMQEECIJFE-NHCUHLMSSA-N 439.512 1.053 0 1 IDAF CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F 84668842 RFXIGXFNQUUTSZ-UHFFFAOYSA-N 430.437 1.955 0 1 IDAF in-vitro CC[C@H](O)[C@@H]1CCC[C@@]23C=C[C@@H](C=C4O/C(=C5\OC(=O)C(CO)=C5OC)[C@@H](CO)[C@@H]42)CN13 85532462 ZXTMCIYOKKLKDY-RKUCGRBISA-N 445.512 1.350 0 1 IDAF biogenic,in-vitro O=C(NC1Cc2ccccc2C1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)C1CC1 95879062 AMPWMGXXLDIZFM-LBVMUVSTSA-N 433.508 1.032 0 1 IDAF COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3C[C@H](OCC(N)=O)C3)c2=O)cc1F 116025663 JVQZXWSJZFSIQS-TXEJJXNPSA-N 428.424 1.097 0 1 IDAF COc1cc(C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c(-n2nccn2)cc1OC 116824816 SJGBFVKCSZDVGR-IRXDYDNUSA-N 449.515 1.900 0 1 IDAF COc1cc(C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c(-n2ccnn2)cc1OC 116826822 XIVMTLDKSQIBDG-IRXDYDNUSA-N 449.515 1.900 0 1 IDAF NCCCNCCCNCCCN(O)CCCCNC(=O)Cc1cc2ccccc2[nH]1 238773409 ZCHQUSUPRDSWFI-UHFFFAOYSA-N 432.613 1.606 0 1 IDAF CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4[nH]c(=N)c(F)cc4F)c3c2C)C1 473157244 UMIUJKXRGOKQSJ-UHFFFAOYSA-N 433.390 1.630 0 1 IDAF CC(=O)O[C@@H]1C(COC(=O)c2ccccc2)=C[C@H](O)[C@H](O)[C@@H]1OC(=O)c1ccccc1 2356615476 HPRWABWDCHFOFX-BURNTYAHSA-N 426.421 1.663 0 1 IDAF O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccn4)CC3)ccc2N1 6577829 UFMAKVSTVCPSKG-UHFFFAOYSA-N 428.514 1.683 0 3 IDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccncc1 61946271 NJZPXWDDBMYIMJ-WAOWUJCRSA-N 430.553 1.330 0 3 IDAF CC1=C(CCO[P@](=O)(O)OP(=O)(O)O)SCN1Cc1cnc(C)nc1N 2043160 FCUXBJDJFWOWMD-UHFFFAOYSA-N 426.328 1.721 0 1 IDAF biogenic CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NC[C@H](O)CO)cc3)cncc2s1 13864432 KPVZKFZUHBUISH-GBXSZLQWSA-N 427.482 1.931 0 1 IDAF O=C(O)C[C@H](NC(=O)[C@@H]1CCCn2c(CCC3CCNCC3)nnc21)c1cccnc1 26576579 SVESXPIJWQQCBW-MSOLQXFVSA-N 426.521 1.815 0 1 IDAF COc1ccc(CCC(=O)c2c(O)cc(O[C@@H](C[C@H](O)CO)C(=O)O)cc2O)cc1O 27424750 SMXPGLIJGOFPJB-BUXKBTBVSA-N 436.413 1.203 0 1 IDAF CCNC(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)n4)CC3)C2)CC1 89454868 XIGQEQBDPIRPOG-HXUWFJFHSA-N 442.608 1.945 0 1 IDAF O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccccc1F 95905082 RBZJQGZBGSXTGJ-PWIZWCRZSA-N 434.489 1.495 0 1 IDAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@H](CO)O2)nn1 95907986 BDZIUCAOVCBDSU-KPLVRAHFSA-N 444.532 1.795 0 1 IDAF N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CO[C@H]1c1cc(F)c(F)cc1F 96177966 AWJGMPKHYSURMN-RDBACFOTSA-N 442.463 1.814 0 1 IDAF Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCCF 142980740 OMHUYKAQIVGGEB-UHFFFAOYSA-N 425.428 1.573 0 1 IDAF COc1cnc(C(=S)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)cn1 209494595 WVIMFRMFHOKKED-KRWDZBQOSA-N 438.510 1.217 0 1 IDAF C[C@@H](CO)NC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772608787 GLZQZZZNKWIUSA-HDMKZQKVSA-N 431.512 1.940 0 1 IDAF O=C(COc1cccc(NC2CCOCC2)n1)NC[C@H](O)CN1CCc2ccccc2C1 1772633541 XRVLKTZJAOAKJB-NRFANRHFSA-N 440.544 1.587 0 1 IDAF COc1ccc(-c2cn3cc(C(=O)NCCCN4CCNCC4)cc(N)c3n2)cc1OC 1857536290 XLEKDUBGKCWWFZ-UHFFFAOYSA-N 438.532 1.626 0 1 IDAF CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)O 26289159 OUPPCCKDOZBOIA-MYDTUXCISA-N 441.572 1.734 0 1 IDAF Cc1c(-c2ccc(O)cc2)oc2cc(O)cc(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)c2c1=O 59731432 YKPKNHFJZZQJQU-RCFSHUDRSA-N 430.409 1.386 0 1 IDAF biogenic CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1C(=O)CC1CC1 95878903 NYOAQTDASBBUEJ-RPHTVSPISA-N 425.529 1.842 0 1 IDAF CCCN1[C@H](C(=O)NCCCN(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21 95879214 CUUKDMSQLKAHHD-RLBLXZPPSA-N 442.604 1.857 0 1 IDAF Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1 95907888 GGSZEPTYVJYVMU-FHWLQOOXSA-N 440.562 1.115 0 1 IDAF CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1 96909405 UBJQAFORORRPEQ-SFTDATJTSA-N 439.560 1.193 0 1 IDAF COc1ccc2cc(-c3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)nn3)ccc2c1 103281299 UXISVWGFESIGTF-PWRODBHTSA-N 449.467 1.786 0 1 IDAF CC(C)(C)[C@@H](O)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 145789362 JWNURNBUAGMWBQ-CSFVBSKPSA-N 432.912 1.186 0 1 IDAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc([C@@H](N)N=O)ccc2[nH]1 587180116 MQQQBFXEBUDZHY-NSHDSACASA-N 426.174 1.990 0 1 IDAF O=C(c1ccco1)N1CCN(CC(=O)N2CCCc3c2c(=O)oc2ccc(O)cc32)CC1 36057368 AJERDRQVIHTABL-UHFFFAOYSA-N 437.452 1.829 0 3 IDAF COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CCN(Cc1ccsc1)CC2 19839122 UZOYCFSHFIIORJ-UHFFFAOYSA-N 443.529 1.940 0 1 IDAF O=C(Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1)C1CCNCC1 36381398 IWAYLWULBCGPNE-UHFFFAOYSA-N 439.545 1.166 0 1 IDAF CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCOCC3)[C@H](O)CC[C@@H]2[C@]1(C)CO 43553807 SMQNOZLSZCNDOU-UMAOWIGISA-N 440.581 1.924 0 1 IDAF biogenic CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@@H]1CCCCNC1=O 82081990 HHJIBWOMHICOOU-RDTXWAMCSA-N 442.472 1.610 0 1 IDAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 82211431 DNDBJPZSGJWUPC-DYXWJJEUSA-N 443.548 1.394 0 1 IDAF CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)CNC(=O)OCc2ccccc2)C1 82219190 ZGJSYYBSEVOJNM-NZSAHSFTSA-N 435.521 1.196 0 1 IDAF CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3S(C)(=O)=O)cn2)CC1 84740777 WBNOMIXFUQWBTA-UHFFFAOYSA-N 449.533 1.911 0 1 IDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCCCC1 95885270 FWLSGIJCRPISDL-IDPBPBMLSA-N 434.508 1.978 0 1 IDAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 95889412 ZSURGMVBRIAFPA-FNHZYXHNSA-N 439.472 1.246 0 1 IDAF CCN1C(=O)Cc2c(CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)COc4ccccc43)cccc21 144166561 FJKGNKQMJJKBRW-YJBOKZPZSA-N 436.512 1.614 0 1 IDAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CO 299882165 PGWHTUARVSOXCJ-IOMROCGXSA-N 426.513 1.921 0 1 IDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N(C)C)n(C)c(=O)n(C)c2=O)N1 587758905 JQEXGQNEMHWOOD-BJOHPYRUSA-N 425.302 1.675 0 1 IDAF C[C@@H](O)[C@H](N)C(=O)OC/C=C/Cn1cnc2cc(Br)c(Cl)cc2c1=O 1857591791 MQNOSNHJDCSEMB-XKKUMHBKSA-N 430.686 1.620 0 1 IDAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4F)C3)C2=O)cc1 2356290779 BNOCQEAGMAITKQ-WIYYLYMNSA-N 439.487 1.393 0 1 IDAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@@]1(O)C(C)(C)CCC(=O)[C@@]21C 2356421241 ZYLJCUKCYXHXHV-OYKOHOPDSA-N 434.485 1.757 0 1 IDAF CN(Cc1nc2c([nH]1)CCCC2)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2 26851558 BOGKCCITBZWXSX-SFHVURJKSA-N 425.489 1.788 0 1 IDAF CC(C)C[C@@H](NC(=O)[C@@H](C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@H]1O 36092924 HHHCHMWEUVMQER-TUAQQPIHSA-N 427.501 1.921 0 1 IDAF C[C@@]12CC[C@H]3c4ccc(O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@@H]3[C@@H]1CC[C@H]2O 59066854 MUOHJTRCBBDUOW-YUVDSNHGSA-N 448.512 1.175 0 1 IDAF in-vitro COC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2[nH]c(-c3ccncn3)nc2C)C1 71334621 GIXSNHCNCSMFBT-RTBURBONSA-N 442.564 1.802 0 1 IDAF O=C(O)CCCCCCCC(=O)CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 95486239 INBSBCJKMHROAJ-MBMVPVEPSA-N 448.553 1.528 0 1 IDAF biogenic,in-vitro CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(NC(C)=O)cc(=O)[nH]1 95577978 ARRPGOJVWWEDMT-UHFFFAOYSA-N 449.533 1.120 0 1 IDAF Cn1cc(S(=O)(=O)N2C[C@H]3CC[C@@H](NC(=O)c4ccc(Cl)cc4Cl)[C@@H]3C2)nn1 169313623 OACBZHMUMSVRTK-WDBKCZKBSA-N 444.344 1.951 0 1 IDAF COc1ccc(CN2C[C@@H](OC)[C@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205424547 ZHTJCCAIYWCLJD-UYAOXDASSA-N 439.516 1.935 0 1 IDAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(O)nc(O)nc3[nH]2)c1 586950749 CFQNWFAHPSDSCN-UHFFFAOYSA-N 426.252 1.634 0 1 IDAF O=C(N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1)c1ccco1 2356321448 NWGYVLHECRMROS-FPAYPSAMSA-N 449.427 1.381 0 1 IDAF O=C(O)COCC(=O)N[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]12 2356490643 QDRUMOXNYVOYNM-UGKGYDQZSA-N 449.463 1.610 0 1 IDAF O=C(CCc1ccc(O)cc1)C[C@H](CCc1cccc(O)c1)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 2356496191 FITQTWOHVZNKOP-LKTXNROYSA-N 446.496 1.447 0 1 IDAF COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cn3ccccc3n2)c1OC 12301301 WXXGSCQGASBEKQ-SFHVURJKSA-N 437.500 1.358 0 3 IDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(O)cc1 61945809 QPXXSBPXMIWUTR-NJNPRVFISA-N 445.564 1.640 0 3 IDAF CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c(C)c3C)ccc2F)CC1 45368478 WHRJZXHIFTWNOU-UHFFFAOYSA-N 443.523 1.399 0 1 IDAF O=C(NCc1ccc(F)cc1)c1nc2c(Cl)cc(N3CCOCC3)cn2c(=O)c1O 64548554 ISTSAPNDYCXGDZ-UHFFFAOYSA-N 432.839 1.959 0 1 IDAF C[C@@H]1CCCC[C@H]1N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C(=O)C(C)(C)C 95603905 PLSPMZJKVLVKBQ-WHVWYTALSA-N 442.641 1.759 0 1 IDAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)c1cccnc1 95905238 CPSQSDGHTZCQHA-WDSOQIARSA-N 437.493 1.228 0 1 IDAF Cc1nn(C)c2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)ncc12 169347337 YYZZNBPVRFCWEF-OAHLLOKOSA-N 431.504 1.993 0 1 IDAF CN(C)C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1 205019368 APCOCRQLBIEWFU-RNIVLKNTSA-N 447.503 1.594 0 1 IDAF CC(=O)N1CCc2c(cccc2OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)C1 218913471 ABHARIAOKQVJFQ-QFIPXVFZSA-N 437.540 1.505 0 1 IDAF COc1nc(N2C[C@H]3[C@@](c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(C2CC2)c1F 219534179 HABBKDGVRZWCQT-XOBRGWDASA-N 446.508 1.176 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(SC(F)(F)F)cc2[nH]1)C(=O)O 587218400 GOOCTAYGHXZZSI-WCBMZHEXSA-N 434.396 1.479 0 1 IDAF O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3ccc(Cl)cc3)(c3cncnc3)N2C(=O)[C@@H]2CCCN12 963206498 PHERCLKENKXINI-NPPFBWRTSA-N 434.887 1.903 0 1 IDAF COc1cc2cc([C@@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c(O)nc2cc1OC 963221272 XCUYPYSLJKHRFL-TWOQFEAHSA-N 449.467 1.528 0 1 IDAF COc1cc2c(cc1OC[C@@H](O)CN1CCN(C(=O)c3ccco3)CC1)CO[C@H](C)C2=O 1857567696 RSLVWNYMSGQWIE-WBVHZDCISA-N 444.484 1.587 0 1 IDAF CC(=O)O[C@@H](C=C[C@H](OC(C)=O)[C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@H]1CC=CC(=O)O1 2356641335 MMNBRQJCWMECEK-NGVBMRSRSA-N 426.418 1.161 0 1 IDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2COC(C)=O 27311588 UBSPYSUREJLPSK-QHCPKHFHSA-N 436.420 1.848 0 1 IDAF Cc1cccc2c1O[P@](=O)(OC[C@@H]1C[C@@H](O)[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29391385 LILMKTKATZAEQA-OEZRASITSA-N 434.345 1.810 0 1 IDAF CCCCO[C@H]1C[C@@H](C(=O)NCCO)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 82199201 CZYOLTRQLYZTQW-OALUTQOASA-N 436.549 1.921 0 1 IDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccccc1Cl 95887136 WLNIOOYIEOTSJB-BWPNAZKDSA-N 436.936 1.892 0 1 IDAF O=C(N[C@@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO)c1cnccn1 95907833 SHTOUEUZCCPVBJ-SQGPQFPESA-N 426.452 1.603 0 1 IDAF NS(=O)(=O)c1ccc(NC(=O)Nc2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1 169351750 JYFQGBDESBWRFP-UHFFFAOYSA-N 439.302 1.932 0 1 IDAF COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C(C)(C)C[C@]4(O)C=C(CO)[C@]23O)c(O)c1 257635175 XXMVVKDVYBWXPQ-LSHLFZESSA-N 448.512 1.446 0 1 IDAF endogenous,in-man CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1 299881508 OCXXHYOCKACRJE-AQNXPRMDSA-N 425.485 1.817 0 1 IDAF CCc1nc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)C)CCN3)CC2)sc1Cl 653687652 QHNQNHWPTGSAQP-CQSZACIVSA-N 428.990 1.717 0 1 IDAF O=C(Cn1cc(F)c(O)nc1=O)NCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1 1772610496 KYKIDGHDMMNYRT-UHFFFAOYSA-O 434.451 1.844 0 1 IDAF [C-]#[N+]c1cccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@@H]3CO2)c1C 1772619999 VRFFETGTBQGFMP-XLIONFOSSA-N 445.487 1.138 0 1 IDAF CCCCC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)NC(CO)CO)[C@H](O)C[C@H]1O 2356579750 IRAOUIWKWHBHDC-RTOMLYRKSA-N 427.582 1.428 0 1 IDAF Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCC2)C[C@H]2CCCO2)cc1 13502879 PPFCWCGBHBWOQY-GOSISDBHSA-N 437.562 1.340 0 3 IDAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1C(=O)OCCN1C(=O)c2ccccc2C1=O 25196949 FDHHTWVALFNORP-AWZALFRUSA-N 442.424 1.780 0 1 IDAF CCOC(=S)SCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC)[C@@H]2S(=O)(=O)C1 26571411 VJISLZYNDONBPE-AAEUAGOBSA-N 437.561 1.249 0 1 IDAF N=C(N)Nc1ccc(F)c(N2C[C@H](C(=O)N[C@@H](CC(=O)O)c3cccnc3)CC2=O)c1 26734667 JFZKVQANYRYBMC-DOMZBBRYSA-N 428.424 1.211 0 1 IDAF Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)ccc2n1 27209769 COVDXGKJVVADHM-OAHLLOKOSA-N 438.444 1.022 0 1 IDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cccc2ccccc12)[C@H](C)O)C(C)C 64715120 LBSZRYRYTDUODV-SLUIBLPYSA-N 428.533 1.393 0 1 IDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccncc2)O1)NCc1ccncc1 95885720 FIQBPAVSMAZNFW-CBPXPLCBSA-N 426.517 1.292 0 1 IDAF O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2 95899866 PWVIRULABALWSN-WVVHNUNQSA-N 430.501 1.669 0 1 IDAF O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCc2ccccc2C1 95904784 UUCVYODLOURTDX-CEMLEFRQSA-N 442.537 1.624 0 1 IDAF CC(=O)CC(=O)NCCNC(=O)C[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587754073 IWLWIYDRNOJKJY-WLRWDXFRSA-N 442.329 1.939 0 1 IDAF Nc1ncnc2c1cnn2[C@@H](NC(=O)OCCN1CCOCC1)C(Cl)(Cl)Cl 1857597104 WLGVSTHXPDDJQK-GFCCVEGCSA-N 438.703 1.336 0 1 IDAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(C4CCC(F)(F)CC4)C3)C2=O)cc1 2356290052 IANSWCYNPHTIMA-IEBWSBKVSA-N 449.498 1.632 0 1 IDAF CNC[C@@H]1Oc2c(NC(=O)c3cc(C)nn3C)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95856854 CUHCRJBWGWCHGB-MUKKUYKPSA-N 429.521 1.420 0 1 IDAF Cn1ccnc1S(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N)C2 114198249 BORZCQLJJAONMM-LEWJYISDSA-N 426.542 1.987 0 1 IDAF Cn1ccc(-n2ccc3c(Nc4nc(NCC5(N)CCC5)nnc4C(N)=O)cccc32)n1 224408012 GUUVBLYUTQGURN-UHFFFAOYSA-N 432.492 1.685 0 1 IDAF N[C@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587220919 OOQACRYUHRAIAF-GDBMZVCRSA-N 438.440 1.098 0 1 IDAF CC(C)(C)OC(=O)NCCCCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N12 1857579278 ACEPQQMRMFJNFI-ZBRFXRBCSA-N 445.557 1.075 0 1 IDAF O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2Cn2ccnn2)CC1 1857765778 QTYVAWLPWPPBRI-UHFFFAOYSA-N 427.486 1.566 0 1 IDAF CC(=O)N1CCC(N[C@@H]2C[C@H](O)[C@@H](CO)[C@H]2Cc2ccnc(-c3cccnc3)n2)CC1 2356288901 MQAYIINZYPLLCS-MBDNFAEBSA-N 425.533 1.040 0 1 IDAF CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](Oc2ccc(NC(=O)O[C@H]3CCCC[C@@H]3F)cc2)O[C@@H]1CO 2356435166 TZGISPAOGXLRNO-JUKXBMAYSA-N 429.441 1.349 0 1 IDAF CNC[C@](O)(CCCCCCCCC[C@@H]1N[C@H](C)[C@H](O)C[C@H]1N1CC=NC1)CC(=O)O 2356829705 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O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@H]1CO 95904625 OHZKLWMFKAJXRA-UWVAXJGDSA-N 449.504 1.378 0 1 IDAF O=C(NC[C@@H](O)CO)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 169701706 LBBXGIXXCQKNKX-OAHLLOKOSA-N 449.471 1.223 0 1 IDAF Cc1nn(CC(C)C)c(N(C)C)c1[C@@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963224581 SGDONUGINHFGLC-TXPKVOOTSA-N 425.537 1.484 0 1 IDAF COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OS(=O)(=O)O)cc1O 2356330147 OZUYOHJWNNPGLK-UHFFFAOYSA-N 426.355 1.776 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@@H](O)[C@@H]2O1 2356751474 ILPWROZSELRZSX-BPFKQRPKSA-N 432.439 1.234 0 1 IDAF CN1c2ccccc2N(C(=O)CN2CCN(CCO)CC2)c2ccccc2S1(=O)=O 28765317 AOWXEELBADFMHQ-UHFFFAOYSA-N 430.530 1.100 0 1 IDAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@H]1O)OC2 40460587 DBYXXPDVBXGZQA-FNZVLFJYSA-N 428.309 1.366 0 1 IDAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN(C)C 82082511 GMWQZFCQKMEBDX-LJQANCHMSA-N 447.488 1.946 0 1 IDAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C 82236614 GMPAWKFSDGVIHN-PBHICJAKSA-N 436.940 1.740 0 1 IDAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O 95688497 XSLDIBSITHUXPL-AUSJPIAWSA-N 435.521 1.624 0 1 IDAF CN(C)c1ccc(N/C(=C\[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1 101060756 LRSVPUSWPGWVSY-AZGFIHASSA-N 444.536 1.833 0 1 IDAF COCC(=O)N1CC[C@H](CC(=O)O)[C@@H](CCN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1 2356342230 MRVGDKWBPBIUCR-YRXWBPOGSA-N 431.533 1.243 0 1 IDAF COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](C)C(=O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O 2356728145 ZXKDFTZACWMRCV-HFHTWHGISA-N 444.392 1.336 0 1 IDAF COCCNC(=O)[C@H](C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15967509 BOBSNKWYXIJIFZ-UPNLOYSTSA-N 446.507 1.905 0 1 IDAF biogenic CC(C)[C@H](C(=O)OC(C)(C)C)N1C(=O)[C@H](NC(=O)OCc2ccccc2)CS1(=O)=O 26254603 IMLNVGDSKZYRPP-HZPDHXFCSA-N 440.518 1.820 0 1 IDAF Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)CN)CC2)c(=O)n4C)cn1 118540386 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CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1c1ccn(C)n1 1857635713 WJBPINNYICOLHT-CQSZACIVSA-N 442.505 1.494 0 1 IDAF O=C(Nc1ccccc1)N1C[C@H]2COCCN2C2(C1)CN(S(=O)(=O)c1ccccc1)C2 2356430605 WUHZOHQNTAXUHA-IBGZPJMESA-N 442.541 1.678 0 1 IDAF CO[C@@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)[C@H](O)[C@H](O)[C@@]1(COC(C)=O)C(CO)=CCC[C@@H]21 2356764002 XIHPRVOVLWHVMX-CGMQUUHUSA-N 436.501 1.950 0 1 IDAF O=C(COc1ccccc1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1cc(COc2ccccc2)nn1 2356858907 SPYOWMKOXDSMCD-SCPDWHHUSA-N 436.468 1.760 0 1 IDAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O 2356866014 VLWLUTAOORYOKQ-VIZOPFGHSA-N 448.424 1.131 0 1 IDAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCC3CC3)N1[C@@]2(Cc1ccccc1)C(=O)OC 61944579 SLMLJSGBWUVYPL-OIMFZILRSA-N 441.553 1.959 0 3 IDAF C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 40422724 YJFULAYRAKPBCY-CXAGYDPISA-N 449.495 1.417 0 1 IDAF NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2 58583748 DNVVPLUBJALZTC-LCYFTJDESA-N 429.454 1.691 0 1 IDAF CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](OC)([C@H]5[C@H]6O)[C@@H]([C@@H](OC(C)=O)[C@@H]32)[C@@H]14 169639168 RWHDHYFSEUPSHJ-BWWMHIRMSA-N 449.588 1.446 0 1 IDAF O=S(=O)(NCc1nc2ccnc(Br)c2[nH]1)c1ccc2c(c1)OCCO2 586941252 IGUKJMLIZHNCON-UHFFFAOYSA-N 425.264 1.970 0 1 IDAF CC=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356535989 MQNMSVWAHXTXJT-FBEWHJACSA-N 436.457 1.577 0 1 IDAF O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCN(c2ccccc2)CC1)c1ccccc1Cl 2356543123 GQIOMZKYONIKIM-DXBBTUNJSA-N 445.947 1.381 0 1 IDAF O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](c2ccccc2)C[C@@H]1O 13492613 XNKURTYISKMSJH-HBNTYKKESA-N 434.167 1.221 0 1 IDAF CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1 15959083 WKANBTZUEPOIRG-PKOBYXMFSA-N 446.573 1.599 0 1 IDAF biogenic CNCC(=O)N1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@@H]2C1 25207006 CPDAKSOYVSVAFI-SFHVURJKSA-N 442.903 1.840 0 1 IDAF biogenic COc1ccc(O)cc1C[C@@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 28894374 JPSCCFDILCQWOD-CYBMUJFWSA-N 438.889 1.560 0 1 IDAF COc1ccccc1CNc1ncc(C(=O)NCCc2nnn[nH]2)c(NC2CCCC2)n1 95597325 PRVYCULSPLQIDK-UHFFFAOYSA-N 437.508 1.937 0 1 IDAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN(C)C2=O 95661940 VVEJMEKDUCHOSN-XJKSGUPXSA-N 426.539 1.577 0 1 IDAF O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@@H]1CO 95676746 AWOFXEOJWLHGJO-DDUZABMNSA-N 435.431 1.605 0 1 IDAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C 95690210 ORSJUXOXPPDIAU-CKJXQJPGSA-N 448.564 1.539 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccncc1)CC31CN(S(C)(=O)=O)C1 95865232 UWDCLJJCDDZPRQ-IBGZPJMESA-N 442.541 1.634 0 1 IDAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCOC)O[C@H]1CO2 95888395 IHRBIJYXVKLGBU-IEZWGBDMSA-N 433.505 1.568 0 1 IDAF COC(=O)C[C@H]1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O 103286824 SMNIITAPTURGJX-AWEZNQCLSA-N 432.454 1.122 0 1 IDAF CC[C@H]1O[C@@H]2O[C@@H]3[C@H](O)[C@@H](/C=C/C=C/c4oc(=O)cc(OC)c4C)O[C@@H]3[C@]2(C)[C@@]1(C)O 653735503 XSCHGKFYXNTJJH-SBZBOCQLSA-N 434.485 1.946 0 1 IDAF COc1cc(C[C@H](CO)O[C@@H](CO)[C@@H](OC)c2cc(OC)c(O)c(OC)c2)ccc1O 2356657461 HIJPNHPIXAZIDF-PDXHDDNESA-N 438.473 1.792 0 1 IDAF COc1cc(C2=C(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)C=C3C(O)=CC(O)=C[C@@H]3O2)ccc1O 2356841814 MIERNVTVFRIJGZ-FDVSUEDUSA-N 448.424 1.136 0 1 IDAF O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12 9692510 FVDQJELXSYOGOP-WBVHZDCISA-N 446.554 1.876 0 1 IDAF CCCOc1ccc(C(=O)CN2CCOCC2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 12360841 XWJGPHILZLOFON-UHFFFAOYSA-N 425.489 1.936 0 1 IDAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1cc(COc2ccccc2)nn1)c1cccs1 25424769 YYPVHPCFJSCTHO-NEPXVJNWSA-N 448.526 1.604 0 1 IDAF biogenic COC(=O)CN1C(=O)N(C[C@@H](O)CNC(C)C)C(c2ccccc2)(c2ccccc2)C1=O 38907750 BZABMTOKEGYFMA-FQEVSTJZSA-N 439.512 1.726 0 1 IDAF C[C@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 84605514 RUTIJDIFSWFFMD-HNNXBMFYSA-N 437.518 1.370 0 1 IDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CN(C(=O)CN(C)C)C1 95665760 DZMGOJQNHYAXPS-LJQANCHMSA-N 440.544 1.114 0 1 IDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)OCc2cnnn2CCCC1=O 95810163 BVMGYWBUQYFDAA-LVCYWYKZSA-N 430.553 1.330 0 1 IDAF CC(=O)N(C)C[C@H](O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1 96272865 SWAXUQYHWXHRRQ-SFHVURJKSA-N 429.565 1.967 0 1 IDAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CC[C@H](N)CC1 100040907 GXHLOSIMIREONN-IZAXUBKRSA-N 446.573 1.732 0 1 IDAF N[C@H](CC(=O)c1cccc2c1NC1=C(CC(=O)c3nc(C(=O)O)cc(O)c31)O2)C(=O)O 100066035 YDHIWWOBUBEBOR-MRVPVSSYSA-N 425.353 1.230 0 1 IDAF in-vitro CN1CCC[C@@H](Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1 112942514 LJJRRZZIHQHSKO-MRXNPFEDSA-N 444.557 1.652 0 1 IDAF CN1CCN(c2ccc3nc(CNS(=O)(=O)c4ccc5c(c4)OCCO5)[nH]c3c2)CC1 586942091 QYMGWLQBQDQMFL-UHFFFAOYSA-N 443.529 1.564 0 1 IDAF CCc1nnc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1 1857559938 OMFWYKXGCJGPTL-CABCVRRESA-N 438.554 1.579 0 1 IDAF COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(N)(=O)=O)C4)cc(C)nn23)cc1OC 1911586801 YJHAFINGLSRXJE-OAHLLOKOSA-N 446.533 1.402 0 1 IDAF COc1cc2c(cc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O)-c1ccc(O)cc1CC=C2CO 2356580948 FTFOYHIOGXYMQF-CWJATMJWSA-N 430.453 1.206 0 1 IDAF CN1[C@H]2CCN(Cc3cccs3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccnc1 2356810881 BCHTZRSDQWXZJK-LMNJBCLMSA-N 427.574 1.613 0 1 IDAF Cc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccnc4)[C@H]32)cc1Cl 2356867832 WWQWHFAZUPJTQS-IQZDNPOKSA-N 446.960 1.533 0 1 IDAF CC(=O)O[C@H]1C(=O)O[C@H]2O[C@]34C(=O)O[C@@H]5C[C@@H](C(C)(C)C)[C@]21[C@]53C=C1OC(=O)C(C)=C14 263590875 WTLFPTWHRMZXLM-LUKGBIQUSA-N 430.409 1.305 0 3 IDAF Cc1cccc2c1NC(=O)CN([C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)C2=O 786832 MJAZMAJAPOYBLS-XMSQKQJNSA-N 440.544 1.563 0 1 IDAF CC[C@H](C)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1)C(=O)O 15955370 LEOVEARNUMKFIH-ADLFWFRXSA-N 428.533 1.892 0 1 IDAF biogenic CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCNCCCCCCNC1=O)P(=O)(O)O 26576921 MVMGKEPJDKULDE-FGTMMUONSA-N 448.545 1.449 0 1 IDAF Nc1nc(O)c2c(n1)CC[C@@H]2CCCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 29388949 WSOFBZAUJLUORC-XJKSGUPXSA-N 442.472 1.865 0 1 IDAF CC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95716506 IKPQYBPLUXLCKD-XHBSWPGZSA-N 449.367 1.696 0 1 IDAF Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1 95837118 ADWJBSWPWOPVMW-KKVAFCGZSA-N 443.548 1.763 0 1 IDAF O=C(NC1Cc2ccccc2C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)C1CC1 95879063 AMPWMGXXLDIZFM-PJIZGREPSA-N 433.508 1.032 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)C3CCOCC3)O[C@H]2CO)cc1 95905701 OHXKHEIIZAMIOV-IHPCNDPISA-N 440.562 1.115 0 1 IDAF Cc1nn(C)cc1-c1nc(C(=O)Nc2cnn(C)c2N2CC[C@@H](N)[C@H](F)CC2)c(N)s1 169699482 ZKUIPAPAADHDAE-CHWSQXEVSA-N 447.544 1.686 0 1 IDAF O=Cc1nc2c(cc1CO)CCCN2C(=O)Nc1ncc(Cl)c(O[C@H]2CCOC2)n1 1772602262 RKUGWRWEOWJZKX-ZDUSSCGKSA-N 433.852 1.982 0 1 IDAF CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2cccnc2SC)C1 82199512 YBOGKJXTTCAWPO-YQVWRLOYSA-N 448.589 1.940 0 1 IDAF CC(C)[C@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccncc3)c2=O)N1 82206782 BMPATIGVHAGZOV-GOSISDBHSA-N 434.500 1.870 0 1 IDAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)C1CC1 95879802 SUJNQXJROWPCHP-PBASOCQRSA-N 425.529 1.842 0 1 IDAF CC(=O)NS(=O)(=O)[C@@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1 96258529 WQDHPFPKNCWHIS-INIZCTEOSA-N 431.426 1.601 0 1 IDAF CNC(=O)[C@@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OC[C@@H]2CCCO2)n1)C(C)(C)C 150295900 QMAQRQATPNSCIO-XJKSGUPXSA-N 440.491 1.985 0 1 IDAF C[C@@H](N1CCn2nc(C(F)(F)F)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169339835 PPHQUTIMALECML-PIGZYNQJSA-N 443.380 1.959 0 1 IDAF COc1ccc(C(=O)O[C@H]2CCN3C[C@H]4C[C@H](CN5C(=O)C[C@@H](O)C[C@H]45)[C@@H]3C2)cc1OC 238745662 MZZGHMYKZQLMOP-XVMXLUHGSA-N 444.528 1.695 0 1 IDAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(C3CCC(F)(F)CC3)C2)C(=O)N1Cc1ccccc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n2c3ccc(NC(=O)c3cnccn3)c2=O)CC1 25233161 PZODWNWBLLMFHY-SJORKVTESA-N 436.516 1.321 0 1 IDAF biogenic C[C@H](NC(=O)/C=C/c1ccc2c(c1)OCO2)[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O 28566233 LYNDMOGSRPFTDM-OHWDUHJYSA-N 427.346 1.727 0 1 IDAF C[C@H]1CCCC[C@H]1N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C(=O)C(C)(C)C 95603906 PLSPMZJKVLVKBQ-SPZHGEQOSA-N 442.641 1.759 0 1 IDAF CNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O 96909251 BRRSUUJUAISHKS-SFTDATJTSA-N 440.544 1.884 0 1 IDAF Cc1c([C@H](O)CN2CCC3(CC2)CCN(C2=CC(=O)OC2)C3=O)ccc2c1COC2=O 142004422 SUGBBKHZPLYEMN-LJQANCHMSA-N 426.469 1.454 0 1 IDAF O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 169338755 COQWDTHYTCXEBF-AKHDSKFASA-N 431.562 1.132 0 1 IDAF COc1nn(CC(N)=O)c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12 1772575157 OIAUASFAFVUJLY-UHFFFAOYSA-N 431.261 1.428 0 1 IDAF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@H]1C(=O)c1c2c(cn(O)c1=O)[C@@]1(O)CC[C@H](O)[C@@H](O2)[C@@H]1O 2356418088 XFLQCMDKBYZBJL-GLHQINKQSA-N 445.512 1.607 0 1 IDAF Cc1cc(C)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4cccnc4)[C@H]32)c1 2356851716 QIWKWILNDJPZGS-PXTPFGJHSA-N 426.542 1.188 0 1 IDAF Cc1cc(C)cc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1 13521464 PLOFSXVMBXWRMK-UHFFFAOYSA-N 434.518 1.243 0 3 IDAF O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12 9692511 FVDQJELXSYOGOP-NVXWUHKLSA-N 446.554 1.876 0 1 IDAF Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CN[C@@H](CC(C)C)C(=O)NCC(=O)O)cc1 28090891 MQRSVBMXIBELOP-AEFFLSMTSA-N 425.551 1.353 0 1 IDAF Nc1ncnc2c1ncn2CCOC[P@@](=O)(O)OCCCCCCCC[C@@H](O)CO 72105942 ULJBENVGQYKPLG-OAHLLOKOSA-N 445.457 1.669 0 1 IDAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C 82236914 ZPLALYONRJVMTI-RDTXWAMCSA-N 436.940 1.740 0 1 IDAF O=C(NCc1ccc(F)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2 95881070 DPANZPSZWHILKY-WKDRNLAYSA-N 434.471 1.617 0 1 IDAF COc1ccccc1N1CCN(C[C@H](O)COc2cccc3c2C[C@H](O)[C@H](O)C3)CC1 169319498 NOSMPFYHVFUEAM-BWAGFHJFSA-N 428.529 1.078 0 1 IDAF COC(=O)[C@]1(C)[C@H](O)CC[C@]2(C)[C@@H]3CC/C(=C/C(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)C[C@@H]12 257546639 SVMFGPCJDDIVQK-JTOUCQCZSA-N 435.561 1.955 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4c(cc3[nH]2)NC(=O)CC4)[C@@H](C)O)cc1 586934591 HNHXBXSEHDHFHG-NSPYISDASA-N 430.486 1.857 0 1 IDAF COC(=O)c1ccc2nc(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)[nH]c2c1 586956964 MJUUKRSCOFXSGH-UHFFFAOYSA-N 445.497 1.970 0 1 IDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N(C)C)n(C)c(=O)n(C)c2=O)N1 587758910 JQEXGQNEMHWOOD-RFAUZJTJSA-N 425.302 1.675 0 1 IDAF COC(=O)CC[C@@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963689114 YMMXGJFXQCDOER-MZLICYQSSA-N 440.496 1.887 0 1 IDAF OCc1cc(F)c(F)cc1CNc1nc(Cl)nc2c1ncn2[C@@]12C[C@H](O)[C@H](O)[C@@H]1C2 1772572936 FCXFKNMITJNUQK-QUPAPELASA-N 437.834 1.703 0 1 IDAF O=C(O)CC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1 1772584527 RWAYPRNVJURTEK-UHFFFAOYSA-N 437.088 1.735 0 1 IDAF CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C 787394 SIWKEWMWXTUGTC-KSSFIOAISA-N 436.940 1.596 0 1 IDAF COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CC[C@@H](O)C2)C1 3783356 LHUIHXOQXLITOP-HUUCEWRRSA-N 430.332 1.882 0 1 IDAF CCCC[C@@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 4099064 CMDJMPUKVKXWBI-AABGKKOBSA-N 433.549 1.723 0 1 IDAF in-vitro CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)C1 6758342 VIIASFUDSCIYLZ-SFHVURJKSA-N 429.583 1.477 0 1 IDAF Nc1nc2c(c(=O)[nH]1)[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CC2 13736739 UHHNBPRUPMUDTH-WFASDCNBSA-N 428.445 1.063 0 1 IDAF COc1ccc(S(=O)(=O)N2CC[C@@H]3NC(=O)N(c4cccc(OC)c4)C(=O)[C@@H]32)cc1 25410382 GMOONRKLUPNJNV-ZWKOTPCHSA-N 431.470 1.592 0 1 IDAF biogenic COCOc1cc(OC)ccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O 40865570 XKLJOWJKMRSCSS-SFHVURJKSA-N 442.468 1.423 0 1 IDAF C[C@@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 96172648 DNOQIYPSWDGDSP-INIZCTEOSA-N 436.530 1.908 0 1 IDAF CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1OC)Cc1cc2cc4c(cc2nc1-3)OCO4 299863606 LFJSZOUAXHYVJE-OFNKIYASSA-N 436.420 1.823 0 1 IDAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccnc(O)c2[nH]1 586936423 NESREJXPBVOAAM-CYBMUJFWSA-N 444.922 1.771 0 1 IDAF COC(=O)c1ccnc2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc12 587185281 JSUODHHYXNWJRB-UHFFFAOYSA-N 427.158 1.292 0 1 IDAF COC(=O)[C@H]1C[C@]2(CCN1C(=O)c1ccccc1)N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963558094 ZQFCXLSQXSGAGK-GLDPYIMESA-N 438.480 1.973 0 1 IDAF O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccc(N3CCCCC3)nn2)CC1 1772619696 WETLLJDSJQYADE-UHFFFAOYSA-N 431.518 1.707 0 1 IDAF C[C@@H]1OCC2(CCN(c3nc4n[nH]c(-c5cc[nH]c(=N)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N 1857591776 JTCZGRROOCNPNW-ZUZCIYMTSA-N 444.927 1.117 0 1 IDAF Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cnn1-c1nc(=O)c2cccn2[nH]1 1857592340 UHEBYVUWWCRMJF-ZDUSSCGKSA-N 441.492 1.598 0 1 IDAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccc(OC)cc3)N1[C@@]2(CC)C(=O)OC 61944618 KVUQNSFWNIJXEZ-MPWIWIEXSA-N 445.541 1.925 0 3 IDAF COc1ccccc1CNC(=O)[C@@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)CC(C)C)CC1 8235363 BRFNOJXPTOLWMI-APWZRJJASA-N 432.565 1.428 0 1 IDAF biogenic O=C(CCNS(=O)(=O)c1cccc2scnc12)N1CCN(c2ccncc2)CC1 82158468 NEKIWFCZAINNKD-UHFFFAOYSA-N 431.543 1.709 0 1 IDAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)NC[C@@H]1C 95693981 ORFROPTWDCALKP-MDOVXXIYSA-N 427.505 1.823 0 1 IDAF O=c1ccc2ccc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2o1 299840563 VKCZWJQXXRNIEY-UHFFFAOYSA-N 430.394 1.705 0 1 IDAF CN(Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)S(=O)(=O)c1cccnc1 586928469 CHFCLVJFMFJIBM-UHFFFAOYSA-N 425.474 1.838 0 1 IDAF N[C@@H](CCOc1ccc(O)n1-c1nc(S)ncc1C(=O)Nc1cccc(F)c1)C(=O)O 587944607 FGUCHYUAXFMHFA-ZDUSSCGKSA-N 447.448 1.834 0 1 IDAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(NC(=O)CN)c1NC(=O)CN 653687671 XNBAWLPLWUADKI-WAYWQWQTSA-N 444.488 1.686 0 1 IDAF COc1cc(C=CC(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](O)[C@@H](C3CCCC3)O[C@H]2O)ccc1O 2356447934 JTKYBIJTBZOIIA-LXHROKJGSA-N 436.457 1.526 0 1 IDAF CC[C@]1(O)CC[C@@H]2CC=C3OC(=C4OC(=O)C(CO)=C4OC)[C@H](CO)[C@@H]3[C@H]3CCC[C@@H]1N23 2356520356 KLQDTLMSEREXIR-PUNLIOHLSA-N 447.528 1.717 0 1 IDAF Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)CC(=O)N2 756185 XPBZGQGEYYWARP-GCJKJVERSA-N 440.544 1.563 0 1 IDAF O=C(Nc1ccccc1)c1cc2c(cc1Cl)SC(NNCCO)=NS2(=O)=O 1859568 OAODQZXTRRMUKF-UHFFFAOYSA-N 426.907 1.829 0 1 IDAF Nc1nc(N)c2cc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)cnc2n1 27215393 WKNPNKBUPKXMMF-GFCCVEGCSA-N 444.473 1.084 0 1 IDAF CC(C)C[C@@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](C)C(=O)O 27874543 XTBIUZOMGBQNBK-NUEKZKHPSA-N 431.426 1.441 0 1 IDAF CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCNCCCCN 34012559 IEZIMVPEYHHJBM-NRFANRHFSA-N 435.613 1.034 0 1 IDAF COc1ccc2nccc(N3CC[C@@H](NCCNCc4ccc5c(n4)NC(=O)CO5)C3)c2n1 35801616 PKSTXACHNLNDBB-MRXNPFEDSA-N 449.515 1.322 0 1 IDAF CC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95717237 AATJBSCTRZIUKT-STXHMFSFSA-N 448.545 1.391 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)C 95847116 GYGWQVDMDXJIHF-DOXZYTNZSA-N 427.505 1.511 0 1 IDAF CNC[C@H]1Oc2c(NC(=O)c3cc(C)nn3C)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95859300 CUHCRJBWGWCHGB-ZUEVXXBESA-N 429.521 1.420 0 1 IDAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 95889491 HZEOXPSXHBTTFU-POZUXBRTSA-N 442.472 1.752 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1C(=O)c1ccc(F)cc1 100140446 JZDKCRKFJNKTNL-KSXFGTICSA-N 439.487 1.961 0 1 IDAF COc1ccc(Nc2ncc(CN3CCS(=O)CC3)cc2-c2nc(C)nc(N)n2)cn1 113233558 ZPRDUDSEORNJKU-UHFFFAOYSA-N 440.533 1.536 0 1 IDAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1C[C@@H](O)[C@H](O)C1 118395385 LYQALTAJYRLACT-KZNAEPCWSA-N 444.442 1.918 0 1 IDAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1 206067139 FTPYVQCNPFDMQI-SQKWCZRTSA-N 434.916 1.943 0 1 IDAF COc1ccc(/C=C\C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)cc2)C(=O)O)cc1O 238759159 WBGMKAAMRFEBHK-OXIBPCNYSA-N 432.381 1.174 0 1 IDAF C[C@H]1COC(=O)[C@@H](N)CCC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 299812339 VFEYLGADIZPNOZ-IHPCNDPISA-N 431.533 1.129 0 1 IDAF COC(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)[nH]c2c1OC 586936115 NTEKJTOJRXXAQV-BZNIZROVSA-N 449.485 1.767 0 1 IDAF Cc1c(C(=O)N2CCC([C@](C)(O)C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857594185 CNYGQWRJIVBBBN-SFHVURJKSA-N 438.410 1.682 0 1 IDAF COc1ccc(C(=O)NCC2(COc3ccc(S(C)(=O)=O)cc3)C[C@@H](O)[C@H](O)C2)cc1 2356301360 BLBXYBNSGFXNSH-WOJBJXKFSA-N 449.525 1.410 0 1 IDAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3)C2)C(=O)N1Cc1ccccc1Cl 2356572060 NTZIAHLVUKOAEJ-ICSRJNTNSA-N 425.916 1.899 0 1 IDAF CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OCC(C)=C1CC(C)(C)C[C@H]2[C@@H]1CC[C@H]2C 2356627197 ZTCHPQNUISFMBP-XBVJHYSZSA-N 425.566 1.746 0 1 IDAF COC(=O)[C@H](CCSC)NC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O 36389455 JKRGRNSHNSDTOR-HNNXBMFYSA-N 448.501 1.403 0 3 IDAF CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C 787116 DLXIKYZGCLSXCO-KSSFIOAISA-N 436.940 1.596 0 1 IDAF C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O 27517346 GKCBQPXKGNTQKX-NSISKUIASA-N 437.496 1.608 0 1 IDAF CNP1(NC)=NP(NC)(NC)=NP(NC)(N2CC2)=NP(NC)(NC)=N1 28762647 OJNUAMJJSBBKFS-UHFFFAOYSA-N 432.335 1.636 0 1 IDAF COc1cccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NC(=S)NC4CCCCC4)CO[C@@H]32)c1 36365358 RGIZFMTYGJZYPB-WJFTUGDTSA-N 444.561 1.853 0 1 IDAF biogenic COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(C(=O)N4CCCC4)cc3)NC(=O)NC1=O)C2 58592861 RSQXOJGRSJDUMV-DEOSSOPVSA-N 448.479 1.622 0 1 IDAF CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCO)C(=O)c1ccccc1 82193012 FMHGZMQEECIJFE-LEWJYISDSA-N 439.512 1.053 0 1 IDAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccn3)O[C@H](CO)[C@H]1O2 95900518 CLWRRFDHWRUPJJ-WVVHNUNQSA-N 441.484 1.367 0 1 IDAF O=C(Cc1ccccc1)NCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587228404 LADJPKZMADCSCQ-UHFFFAOYSA-N 428.514 1.485 0 1 IDAF COc1cc2c(=NC3CCN(C)CC3)nc(N3CCCN(C)CC3)[nH]c2cc1CCCN 1857553043 NHDPADURXRUNMM-UHFFFAOYSA-N 441.624 1.600 0 1 IDAF Cc1c(C(=O)N2CC(CN(C)C(=O)OC(C)(C)C)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857608910 BJJQYMJYXFXTLQ-UHFFFAOYSA-N 441.492 1.456 0 1 IDAF C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 2356437315 OFRQPIDILSGNKE-IQSXBWKMSA-N 432.513 1.507 0 1 IDAF Cn1cc(C2=N[C@](C)(C(=O)N[C@H](C(=O)O)[C@H]3CCCN3)CO2)c2c(O)cc(Cl)cc21 2356678987 ATUNGSWCIOHXCD-QROBEVECSA-N 434.880 1.394 0 1 IDAF CCOC(=O)CN1C(=O)C(c2ccc(O)cc2)=C(c2ccc(O)cc2)[C@@]1(O)C(=O)OC 2356789894 DVSVPLZBXXGXCK-JOCHJYFZSA-N 427.409 1.276 0 1 IDAF Cc1sc2ncn(CC(=O)N3CCCC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1 2457586 SUJPAYRFQAMENA-UHFFFAOYSA-N 438.575 1.809 0 1 IDAF O=c1[nH]/c(=C\c2ccc(OCCCc3cccnc3)cn2)c(=O)[nH]/c1=C\c1ccccc1 13817068 WIKWBAPCGSAZJU-VMTNTFKOSA-N 426.476 1.522 0 1 IDAF C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)NCCCCNC(=O)c1cccc(O)c1O 14653694 TZYHZQRDONBPTB-PXAZEXFGSA-N 443.456 1.369 0 1 IDAF biogenic COCC(=O)NCC(C)(C)CNc1nc(NC[C@@H](C)O)c2cc(OC)c(OC)cc2n1 82119498 JYFCLXZQLOLJON-CYBMUJFWSA-N 435.525 1.640 0 1 IDAF O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccccc1Cl)N1CCOCC1 95880019 ZVOMWVHSFAWTRW-QPAOKJHLSA-N 443.931 1.524 0 1 IDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2 95901719 MRLAOALNSBFOMY-DUCQWWKISA-N 431.533 1.584 0 1 IDAF O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NC1CCCCC1 95903712 CTMADEHYZBTCJM-WDSOQIARSA-N 428.526 1.852 0 1 IDAF C[C@H]1CN(C)[C@@H](CCO)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 114194695 LFBVGQMNNKWIST-GJZGRUSLSA-N 441.536 1.615 0 1 IDAF CCCC(=O)[C@@H]1C(=O)[C@H](C[C@@H]2C(=O)[C@@H](C(=O)CC)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O 169719660 DHDKERNIQKEWLF-NOXHYTERSA-N 446.496 1.684 0 1 IDAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)c2cnccn2)C1 299877975 IEANHYSJZHCUEU-SFHLNBCPSA-N 426.517 1.596 0 1 IDAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(N)ccnc2[nH]1 586935853 JOJKYAPOCTUFAC-ZDUSSCGKSA-N 443.938 1.648 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)C(=O)O 587220734 STVZNGKDMLLTGL-DTWKUNHWSA-N 436.774 1.539 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Cl)c(Br)cnc2[nH]1 587222026 XOIPYCMEFREMIF-NKWVEPMBSA-N 448.661 1.198 0 1 IDAF COc1ncccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2[C@@H]1O 2356288383 CFKOFVAPPFYODO-XZAAFUHCSA-N 445.491 1.311 0 1 IDAF 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Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1 95907892 GGSZEPTYVJYVMU-QYZOEREBSA-N 440.562 1.115 0 1 IDAF O=c1ccn(COCCCS(=O)(=O)CCc2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1 96172643 WEONKAVQCCUXIO-UHFFFAOYSA-N 440.493 1.486 0 1 IDAF NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3[nH]c(-c4ccc(Cl)cc4)nc23)C[C@@H]1O 114583767 BBIWESFTYMSMBP-UHTWSYAYSA-N 438.897 1.445 0 1 IDAF C[C@H](O)[C@H](CO)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704246 IXPTZPMMOJWPBZ-UYHISHBKSA-N 431.443 1.821 0 1 IDAF C[C@H]1CCC[C@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(N)=O)c3ccncc32)C1 210850436 CKQHBWSHMZJHBZ-DTJSUFBGSA-N 438.532 1.462 0 1 IDAF CC(C)N1CCN(CCNC2CCN(c3cccc(NC(=O)[C@H]4CCCN4)c3)CC2)CC1 618009442 QPGZWFNASBDACJ-XMMPIXPASA-N 442.652 1.962 0 1 IDAF O=C(NCc1ccc(F)cc1F)c1c(O)c2ccc(N3CCOCC3)nc2n(O)c1=O 1772637251 IKUFVLANAHNXJD-UHFFFAOYSA-N 432.383 1.384 0 1 IDAF CCCNC[C@H](O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 1857537219 KQHCKPJVOHWJJF-SFHVURJKSA-N 435.546 1.046 0 1 IDAF 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433.530 1.194 0 1 IDAF COc1ccc(CCC(=O)c2c(O)cc(O[C@H](C[C@H](O)CO)C(=O)O)cc2O)cc1O 27424755 SMXPGLIJGOFPJB-HXPMCKFVSA-N 436.413 1.203 0 1 IDAF CN(CCNc1nc2ccccc2n1C)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1 27846035 GTPQYVBOJKZLLL-UHFFFAOYSA-N 437.547 1.677 0 1 IDAF O=C1c2c(O)cc(O)cc2O[C@@]2(c3ccc(O)c(O)c3)O[C@@]12c1c(O)cc(O)cc1O 35801017 SBHYGQAFJHMNEF-SFTDATJTSA-N 426.333 1.980 0 1 IDAF biogenic CCOc1ccc(Cc2cc([C@@H]3O[C@@H](OCCO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45261391 ZHGKJUJOMWAJJC-LXHROKJGSA-N 438.904 1.819 0 1 IDAF O=C(CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)N[C@@H](Cc1ccc(O)cc1)C(=O)O 45354308 LKQXWKMWJGXJKP-ZDUSSCGKSA-N 430.852 1.493 0 1 IDAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95727014 LSNBZWFNDZRHDQ-JUGSEQIOSA-N 446.591 1.380 0 1 IDAF O=C(NC1CCCCC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO 95906541 KKBLAIOWBJRVEJ-HOJAQTOUSA-N 439.578 1.895 0 1 IDAF Cc1nc([C@](C)(CS(C)(=O)=O)NC(=O)c2cc(OCCF)c(C3CC3)cn2)no1 146217834 NCYNLQAEJJGHLS-SFHVURJKSA-N 426.470 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O=C1[C@@H]2Cc3nc[nH]c3[C@](CCc3ccccc3)([C@@H]3CCCNC3)N2C(=O)[C@@H]2CCCN12 963199422 BZCMKCNPTIVGPR-QNGCPFJASA-N 433.556 1.995 0 1 IDAF CCCCCOC(=O)[C@H](C)N[P@]1(=O)CO[C@H](Cn2cnc3c(N)ncnc32)CO1 1857649598 QYRBYBHUEUEKHF-GVLKWCPMSA-N 426.414 1.686 0 1 IDAF CCOC(=O)[C@@]12CCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCCCN1CCCC1=O 203472648 YAXPYCJTKRRUDX-UZUQRXQVSA-N 431.533 1.745 0 3 IDAF CNP1(NC)=NP(NC)(NC)=N[P@@](NC)(N2CC2)=N[P@](NC)(N2CC2)=N1 28762645 ZBIHORSPSRNJIJ-CLJLJLNGSA-N 444.346 1.732 0 1 IDAF CC(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1 72106689 QFGVLITXAHSQBT-UHFFFAOYSA-N 436.468 1.594 0 1 IDAF CC(C)CCNc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@H](c1ccccc1)CN2 82209369 GIFPKCKUVAUPBS-IBGZPJMESA-N 427.549 1.815 0 1 IDAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)O)O[C@H](CO)[C@@H]2O3)cc1 95900390 IEHAYHWJNYCLRG-QBGRRASTSA-N 449.481 1.965 0 1 IDAF Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)n[nH]1 169312489 RREAWCDQHHDDOO-UHFFFAOYSA-N 443.537 1.395 0 1 IDAF C[C@]1(O)C([C@@H]2C(=O)Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc32)=Nc2ccccc21 169692441 JBUUDGRWYDNRAN-DENIHFKCSA-N 441.509 1.862 0 1 IDAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=C[C@@H]4C=NN[C@H]4C(Cl)=C3)CC1)C2 261106213 HLLVCECGDHYVOL-RHSMWYFYSA-N 428.924 1.748 0 1 IDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(I)cc2[nH]1 586938137 IWSVXZIQIVTCFI-MRVPVSSYSA-N 431.259 1.941 0 1 IDAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc4c(cc3[nH]2)OCC(=O)N4)[C@@H](C)O)cc1 586938358 WUUODTONWKCQNK-MGNBDDOMSA-N 432.458 1.303 0 1 IDAF COc1ccccc1N1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCC3CCCCC3)[C@H]2O)CC1 2356870802 XUTWDFRNWIFCNR-SJSRKZJXSA-N 431.577 1.840 0 1 IDAF COC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CNCCN1C(=O)NC1CCCCC1 25425962 QRPGYRVEIJFUFP-UXHICEINSA-N 446.548 1.212 0 1 IDAF biogenic CC1=C(C)C[C@H]2[C@@H](C1)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)S2(=O)=O 25978381 XTXFMSMFKDEYJU-MOPGFXCFSA-N 433.578 1.666 0 1 IDAF CCOP(=O)(C[C@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)ON1C)OCC 28708531 TZTOCEYLDKZSFB-MWLCHTKSSA-N 426.204 1.700 0 1 IDAF CC(C)C[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@H]1C(=O)N(C)N=Cc2ccccc21 28899921 FFKAEWHVIHHSLK-PWRODBHTSA-N 436.512 1.914 0 1 IDAF CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)cc1 29472279 HPLBORRZSJNDSR-UHFFFAOYSA-N 448.535 1.850 0 1 IDAF CC(=O)N1[C@H](C(=O)N2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21 95878959 NGKFTVQSOXDLNI-MPJJRAAHSA-N 425.529 1.938 0 1 IDAF COc1ccc(CNC(=O)N2C[C@H](O)[C@@H](N3CCN(c4ccccc4F)CC3)C2)cc1 96913762 JCVAWNBXRPZXEI-VXKWHMMOSA-N 428.508 1.911 0 1 IDAF O=c1nc(N2CCOCC2)[nH]c(N[C@@H]2CCCNC2)c1-c1csc(-n2cccc2)n1 205753109 YHBAWKXJRVRASJ-CQSZACIVSA-N 427.534 1.685 0 1 IDAF COc1c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c2c1=O 238781715 BIFYEBAZZKWGEE-MNZNLBDDSA-N 446.408 1.086 0 1 IDAF CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](O)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](O)[C@@H]42 255220332 IVEHCMATGFXDGI-FCXNFKKQSA-N 435.561 1.010 0 1 IDAF COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2CC(N)=O 299839446 RTKXXPLKGGWMEF-UHFFFAOYSA-N 445.284 1.931 0 1 IDAF CS(=O)(=O)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)c(S(C)(=O)=O)c1 962903229 WREPWUFOTMZYFR-DOTOQJQBSA-N 427.475 1.321 0 1 IDAF NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2cccc(F)c2)cc1 1857581350 MUPUVZURJIFBCJ-UHFFFAOYSA-N 430.461 1.798 0 1 IDAF O=C(O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(OCC5CC5)nc4)C3=O)cn2)C1 1857586417 FOEAEZSAFFOQDJ-QGZVFWFLSA-N 425.445 1.366 0 1 IDAF COc1ccccc1C=CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12 2356829644 JAPXDOGXYGKPJE-VQIMIIECSA-N 432.454 1.010 0 1 IDAF COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@@]1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=O 14718625 JHYVCDKCOPULDO-IGMHASDESA-N 440.404 1.277 0 1 IDAF biogenic N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(F)(F)F)CC[C@H]12)c1ccc(O)c(Cl)c1 28256019 RGUBZLDQGSUGNR-JLLWLGSASA-N 433.770 1.436 0 1 IDAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NS(C)(=O)=O)[C@H]2C(=O)N3)c(OC)c1 33862717 JGFXLRMEEMGWIB-MJGOQNOKSA-N 445.497 1.455 0 1 IDAF biogenic Cn1c(C(C)(C)NC(=O)c2ccccn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 36925341 AYYZVIZCPBKXCO-UHFFFAOYSA-N 439.447 1.615 0 1 IDAF Cc1ccc(-c2ccc(S(=O)(=O)N3CC[C@H](O)[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1 40936275 MSXXQFVXSSOQBD-FMEYXAORSA-N 437.493 1.078 0 1 IDAF O=c1cc(-c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2c1ccc1occc12 59729647 DJCDSGSDGQRCIB-ZFVIQDPVSA-N 440.404 1.385 0 1 IDAF NC(=O)[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 95583504 CAIYLCVURWLDCG-OAHLLOKOSA-N 427.896 1.252 0 1 IDAF O=C(Cc1cccnc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCOCC1 95796606 NBXDACJPDTYBQC-GGAORHGYSA-N 435.524 1.619 0 1 IDAF CNC[C@@H]1Oc2ccc(NC(=O)CCCN(C)C)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95798435 AOTNKZIFLYKOAJ-LZJOCLMNSA-N 434.581 1.335 0 1 IDAF Cc1noc(C)c1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21 95887305 XOXZVIQHUYDNGA-VSZNYVQBSA-N 436.509 1.349 0 1 IDAF CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCOC)O[C@@H]1CO2 95891992 GZKDPSMCKMHZSQ-KVSKMBFKSA-N 448.520 1.361 0 1 IDAF CC(=O)N[C@H](C(=O)N1CCC=C1[PH](O)(O)C[C@H](Cc1ccccc1)C(=O)O)C(C)C 169685953 FPTZGKJSAPYPLJ-HKUYNNGSSA-N 438.461 1.729 0 1 IDAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCCN4)CC3)nc2c(F)c1OC 210815469 DXHNVNOXACPDTI-ZDUSSCGKSA-N 432.500 1.549 0 1 IDAF Cc1ccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@H]2C(F)(F)F)cn1 210848117 QHRYYPXGEFZJET-ZOBUZTSGSA-N 449.433 1.948 0 1 IDAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1 586938107 IUSXUXNZKRZTPB-LBPRGKRZSA-N 440.551 1.366 0 1 IDAF CCS(=O)(=O)c1ccc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2c1 586954899 IMPGRISYOIUJPP-UHFFFAOYSA-N 434.543 1.923 0 1 IDAF CCN(CC)c1ccc(-c2nn(C(=S)NCC(N)=O)c(=O)c3ccccc23)c(O)c1 587668665 CIXQLTGFPPPWPS-UHFFFAOYSA-N 425.514 1.823 0 1 IDAF Cc1ccnc2c1CCN[C@@]2(CCC(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 963076962 UZTLFHQAQXOEPE-QFIPXVFZSA-N 445.541 1.665 0 1 IDAF COc1cc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(OC)c1OC(C)=O 963220093 LIUBPMYEIAUFNJ-DOXZYTNZSA-N 440.456 1.200 0 1 IDAF O=C1N[C@H]2O[C@@]3(C[C@@H]1n1c2nc2ccccc2c1=O)c1ccccc1N1C(=O)C2(CC2)N[C@H]13 1772596702 HMOZULVKWBXSPA-MGUJFXTKSA-N 441.447 1.190 0 1 IDAF CC(=O)O[C@H]1C=CC(C)(C)[C@H]2[C@H](OC(C)=O)C[C@]3(O)[C@H](O)C4=C(C)C(=O)O[C@@H]4C[C@@H]3[C@]12C 2356420150 QCVSNQYNCCKUKH-KDPWVANISA-N 448.512 1.826 0 1 IDAF Cc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4c[nH]c5ccccc45)C3)C2=O)o1 2356752575 ZHHCLDIVKOQZKU-LAUBAEHRSA-N 434.496 1.628 0 1 IDAF CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@H](NCc3cccc(OC(F)(F)F)c3)CN12 2356812720 BLLOXRAHWFWNCO-LZLYRXPVSA-N 442.482 1.921 0 1 IDAF CCC(=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 27984197 UVIOAKNWFGGRCJ-HZMHOKQMSA-N 426.550 1.129 0 1 IDAF Nc1ccc(C(=O)N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 40564830 JKUOTKLNHNGECJ-QFIPXVFZSA-N 442.470 1.484 0 1 IDAF COc1cncc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 73160089 OXYNZMNRMVVXAX-UHFFFAOYSA-N 448.434 1.225 0 1 IDAF CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O 82235431 YKNQAASQAQAHDM-CRAIPNDOSA-N 434.562 1.040 0 1 IDAF CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccn3)O[C@H](CO)[C@H]1O2 95901940 JZVGIVMTJSWJDH-RWCSOYMTSA-N 447.513 1.154 0 1 IDAF CS(=O)(=O)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101077497 MXMQBGGWAJATKJ-UHFFFAOYSA-N 447.494 1.313 0 1 IDAF CC(=O)NC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)CC1 117844003 KOWNENOOSKDGQV-PXNMLYILSA-N 438.492 1.343 0 1 IDAF CC(C)=CCC/C(C)=C/Cc1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1CC(=O)O2 525915052 MAGXMRMOYJEEHN-UNTSOYDMSA-N 448.512 1.562 0 1 IDAF biogenic N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Br)c(F)c2[nH]1 587218750 IKFASIYJXRHJIO-CBAPKCEASA-N 431.218 1.289 0 1 IDAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(S)nc(S)nc3[nH]2)c1 587232489 XUAGKDKJXJTMKX-UHFFFAOYSA-N 432.531 1.878 0 1 IDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(S(N)(=O)=O)cc12 587840694 MMCPQKCDNJQXBO-RBHXEPJQSA-N 440.294 1.966 0 1 IDAF CN1C(=O)COc2ccc([C@]3(CCC(=O)O)N[C@H](C(=O)O)Cc4cc(F)ccc43)cc21 962905339 ZZDAIVIHOBGKPC-AOMKIAJQSA-N 428.416 1.888 0 1 IDAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)CC(=O)N1CCOCC1 963154429 XPFVLYVRQPZGKN-BFUOFWGJSA-N 425.507 1.854 0 1 IDAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@@H]2[C@@H]1O 2356313469 BCGHOROOXXOHRA-OMIXUBDSSA-N 432.565 1.797 0 1 IDAF CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)=C[C@H](O)[C@H]1O 2356529159 WQXUFMNCQXXDLE-BQJUDKOJSA-N 426.421 1.663 0 1 IDAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@@]2(C)[C@@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(CO)[C@@]12O 14680896 VWIPRLLXWTUBOM-JCAXSKOUSA-N 434.485 1.143 0 1 IDAF endogenous,in-man O=C(O)CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 39614016 SRYZNGWEVJFCBO-UHFFFAOYSA-N 431.420 1.687 0 1 IDAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82198474 JOVUXKSVIYSFOY-DFQSSKMNSA-N 449.548 1.586 0 1 IDAF CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82219106 XQGPDRIWXMGABM-YZGWKJHDSA-N 449.548 1.586 0 1 IDAF COc1ccc(CCN(C)C[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1OC 84462369 VDFQWBKXMIZFPX-SFHVURJKSA-N 438.546 1.990 0 1 IDAF COc1cc(-c2cc(=O)c3c(O)c([C@H]4O[C@@H](C)C(=O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O 102939914 ZXKDFTZACWMRCV-KESMUYHCSA-N 444.392 1.336 0 1 IDAF OC[C@H]1S[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O 142264324 OJIRUCBFCNKXQL-ADAARDCZSA-N 438.929 1.934 0 1 IDAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CN(S(=O)(=O)c3cn(C)cn3)C2)N1 587841612 RZNVVCJVWBOIFS-JTQLQIEISA-N 429.315 1.756 0 1 IDAF Cc1cc2c(cc1O)[C@@](C)(c1nn(-c3ccc(F)cc3F)c(=O)nc1O)N[C@H](C(=O)O)C2 963522573 FLYMNVNVKINWSW-QKKBWIMNSA-N 444.394 1.488 0 1 IDAF CN(C)c1ccc(NC2=N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccnc4)[C@H]3S2)cc1 2356449143 CHFBFQPWCYKQPQ-LASHMREHSA-N 441.557 1.458 0 1 IDAF COC(=O)[C@H](CCSC)NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21 61945220 KRNPKDRLHXCAAT-HNNXBMFYSA-N 428.518 1.849 0 3 IDAF COc1c2c(cc3occ(-c4ccccc4O[C@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)c(=O)c13)OCO2 14759040 BKTIRNZJQRNCKX-GZAFXUNKSA-N 444.392 1.015 0 1 IDAF endogenous,in-man COc1ccccc1-n1c(=O)[nH]c2cc(C(=O)NCCCN3CCOCC3)ccc2c1=O 28640941 HJRXVJJSHNPPEC-UHFFFAOYSA-N 438.484 1.140 0 1 IDAF O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1 28641311 JAZHZEZQPSVZNT-UHFFFAOYSA-N 440.475 1.329 0 1 IDAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 66259842 NUFNGCDVYZKSKE-HOHGHBTGSA-N 446.408 1.086 0 1 IDAF Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1 95563377 BRCRBCBCOVSRKR-UHFFFAOYSA-N 435.901 1.835 0 1 IDAF O=C(NCc1ccccc1F)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)CC1CC1 95880514 PQJSONVRMMYTJL-ODYPEACGSA-N 439.487 1.594 0 1 IDAF CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1 95887010 LXMDQYSHMXFEDE-SRABZTEZSA-N 446.953 1.116 0 1 IDAF O=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO)c1cnccn1 95907828 SHTOUEUZCCPVBJ-MBOZVWFJSA-N 426.452 1.603 0 1 IDAF CC(C)(Oc1ccc(N2CCOCC2)cn1)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2 100075814 FQJZZTVOUBXBSP-NPNNWGSRSA-N 442.560 1.872 0 1 IDAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)O[C@H](CC(=O)O)C(=O)O 144358849 SHOHSFAXTYSWOS-MEBBXXQBSA-N 432.385 1.433 0 1 IDAF COC(=O)N[C@H]1[C@H]2[C@H](C(=O)O)[C@H]2[C@](N)(C(=O)O)[C@@H]1OCc1ccc(Cl)c(Cl)c1 145797580 OCNVADMKXAQCFP-WNAOHANSSA-N 433.244 1.346 0 1 IDAF O=C1CN=C(n2cnc(CO)c2)C=C2c3cccc(I)c3CCN12 149064968 BKOPYRHLBQSOIO-UHFFFAOYSA-N 434.237 1.666 0 1 IDAF COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C3 218961860 IDIFAKCOQGYGTC-NQHRYMMQSA-N 435.524 1.291 0 1 IDAF CC[C@H](NC(=O)C1(N)CCN(c2ncnc(N)c2C(N)=O)CC1)c1ccc(Cl)cc1 219102751 OGPJPEOLASPLNO-AWEZNQCLSA-N 431.928 1.376 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](CCN2C(=O)[C@@H](N)C(C)C)Oc2ccc(cc2)/C=C\NC1=O 238749719 LLUJGQGIRLFBAZ-LDTYUZHKSA-N 442.560 1.650 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@H](CC(C)(C)O)N1C(=O)[C@H]2CCCN2C(=O)[C@]1(O)[C@@H]3OC 238786435 IQQGHQDLZFLSGU-QIEVIBBNSA-N 443.500 1.602 0 1 IDAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(F)cc(Br)c3[nH]2)c1 586936033 MDOBRZIKHYEASG-UHFFFAOYSA-N 427.255 1.895 0 1 IDAF N[C@H](Cc1nc2cccc(OCc3ccccc3)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587221910 RLNQIJFVDNIEAT-GDBMZVCRSA-N 440.456 1.446 0 1 IDAF CN[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1O)Oc1ccc(Cl)cc1 653744975 JRJLTNUYQIAALX-NTOHGGQQSA-N 449.759 1.813 0 1 IDAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4COC[C@H]4C3)n2)cc1OC(F)F 653765536 MRXGHYQDPRLYNJ-XGUBFFRZSA-N 446.458 1.782 0 1 IDAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@H]2[C@H]1O)Nc1cccs1 2356290305 OOJOMXJTNARUTO-APLKWVCFSA-N 431.461 1.413 0 1 IDAF CC(C)=CCCC(C)=CCO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](C)[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1O 2356410009 ZBANEZUKJSONQR-AEXPSXJJSA-N 444.565 1.509 0 1 IDAF COc1cc(O)c2c(=O)c(O[C@@H]3O[C@](C)(O)C[C@@H](O)[C@@H]3O)c(-c3ccc(O)cc3)oc2c1 2356746318 NRZJKIBAKVYSDO-VRDGXABNSA-N 446.408 1.435 0 1 IDAF C[C@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O 13761332 ZMQRJWIYMXZORG-SDOSSQKOSA-N 430.390 1.055 0 1 IDAF in-man COC(=O)COc1ccc(CCNC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1 26829764 VQPXWWJGBZIGAX-LJQANCHMSA-N 438.502 1.181 0 1 IDAF O=C(CNC(=O)c1cccc(I)c1)NCC(=O)Nc1ccccc1 28525572 WRYAICPQQOAHPL-UHFFFAOYSA-N 437.237 1.776 0 1 IDAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)Cc3ccccc3OC)C2)c1 82214048 IFZKPLIRSLFAEP-SFTDATJTSA-N 442.512 1.541 0 1 IDAF O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(F)cc1 95867978 GSUHFEPNJRGKGJ-DBXWQHBBSA-N 442.443 1.675 0 1 IDAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO)c1cccc(F)c1 95905252 UELYGSFVHXTZRB-SXLOBPIMSA-N 436.505 1.833 0 1 IDAF C[C@H]1CN(CCO)CCN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 149193414 GZVADVQGDWKPJA-AWEZNQCLSA-N 427.509 1.226 0 1 IDAF N[C@H](Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587220256 RBOYAVQOBBAIBZ-RKDXNWHRSA-N 436.774 1.539 0 1 IDAF CC1=C(c2ccc3nc(CNC(=O)CNC(=O)OCc4ccccc4)[nH]c3c2)NNC(=O)C1 587227470 NQQASNHVRQGJQF-UHFFFAOYSA-N 448.483 1.861 0 1 IDAF COc1cccc(-n2c(N)c([C@H]3NC[C@@H]4CC(=O)N(C)c5cccc3c54)c(O)nc2=O)c1 963037916 YURDNQMBZYTUPL-YUNKPMOVSA-N 433.468 1.672 0 1 IDAF O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CCNC2 1857746938 XMVSPMZJXDRUTE-UHFFFAOYSA-N 425.363 1.081 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@]2(O)CCCN2C(=O)[C@@]1(O)[C@H]3O 2356334516 IMHUEQFKKFHEOM-XJBIIRKISA-N 427.457 1.073 0 1 IDAF CNC[C@H](O)c1ccc(O)c([C@@]2(O)C3=c4[nH]c5ccccc5c4=CCN3c3ccccc32)c1 2356817091 DHGFCPUVNHPXIK-RPLLCQBOSA-N 439.515 1.785 0 1 IDAF Cc1ccc(NC(=O)NC[C@@H]2O[C@H](CC(=O)NCc3ccc(F)cc3)[C@@H](O)[C@@H]2O)cc1 2356874670 YXYZURJYZJLPKI-KOUHRCEDSA-N 431.464 1.451 0 1 IDAF CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@]3(C(=O)OCC)CCC4=C3N(CCC4)C2=O)CC1 203472446 FTMYVBJNUQOLFY-UZUQRXQVSA-N 447.532 1.917 0 3 IDAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)CO 4381517 PGWHTUARVSOXCJ-JRGCBEDISA-N 426.513 1.921 0 1 IDAF COC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CNCCN1C(=O)c1cccs1 25425873 WQVJSDKJGVTTGG-IAGOWNOFSA-N 431.514 1.071 0 1 IDAF biogenic COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(C(C)C)nn3)O[C@@H]2CO)cc1 95677047 BQBXUVFZTSPBJE-XKGZKEIXSA-N 438.550 1.687 0 1 IDAF O=C(NCC(F)(F)F)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CCC(F)(F)F 95869202 HEJQUAMFHNTPGN-XYHOJCAOSA-N 427.345 1.443 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO 95905378 WOYSTVVSTQQRPS-JZXOWHBKSA-N 426.535 1.285 0 1 IDAF CCC(=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 195030811 UVIOAKNWFGGRCJ-NGZGPHBWSA-N 426.550 1.129 0 1 IDAF NS(=O)(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2c1 586946776 PJJASFKWHZAJPT-CYBMUJFWSA-N 436.515 1.335 0 1 IDAF COc1cc2c3c(c1)O[C@H](c1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)[C@@H](C2)C3=O 587450970 WMISDJALEDGOHM-HNAYVOBHSA-N 437.495 1.910 0 1 IDAF CCOC(=O)CC[C@]1(c2cccc(F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963198916 BDQBFGBZGWSDDQ-BSRJHKFKSA-N 440.475 1.894 0 1 IDAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O 82165614 HVUVIVISZPBFRC-IBGZPJMESA-N 430.549 1.705 0 1 IDAF CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N[C@@H]4CCOC4)n3)ccc21 115625108 NJUUHOFWTOYKHS-CQSZACIVSA-N 441.513 1.420 0 1 IDAF C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)c(CO)c2)n1)C(N)=O 142474251 RSZJKTYIWOUCNU-NSHDSACASA-N 425.420 1.952 0 1 IDAF COc1cc(Cl)ccc1CCS(=O)(=O)Nc1ccc(C#N)cc1S(N)(=O)=O 147894636 IHNUIVJXKRGXEV-UHFFFAOYSA-N 429.907 1.852 0 1 IDAF NC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cc(F)cc(c32)C1 299851172 ALGBDYQAAODVQK-UHFFFAOYSA-N 444.426 1.890 0 1 IDAF N[C@@H](CN1C=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)C1)C(=O)O 587342730 GUTDIYNVTKRLMR-NBCNXNJRSA-N 426.400 1.439 0 1 IDAF N=c1[nH]cc(-c2ccc(S(=O)(=O)NC3CC3)cc2)nc1-c1ccc2c(c1)CCNC2=O 1857580030 HARLYEHXSUZPND-UHFFFAOYSA-N 435.509 1.950 0 1 IDAF CC1(C)CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C1 1857607643 WRBJHQRBIRHVEF-UHFFFAOYSA-N 428.898 1.251 0 1 IDAF Cc1ccc(O[C@@H]2C=C(C(=O)N[C@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H](O)[C@H]2O)cc1C 2356663420 FSGVWJKLJLCNJJ-GXRSIYKFSA-N 440.496 1.021 0 1 IDAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 95892518 IGILAAGUOSPXCV-BJZITVGISA-N 440.456 1.673 0 3 IDAF COc1cc2oc(=O)c(CC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c(C)c2cc1Cl 15955651 SNJSGRRICZYRNP-GOSISDBHSA-N 438.864 1.648 0 1 IDAF biogenic CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)CC5CC5)ccc4O[C@@H]3[C@H](CO)O2)CC1 95900181 UJBMHCLCDUZLRI-PMSBSAKUSA-N 443.544 1.584 0 1 IDAF CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1 95901147 MERMYLQIPPHSCV-HOQQESESSA-N 432.517 1.962 0 1 IDAF O=C(Cc1ccccn1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 95905635 MCXZGVOKNRJVDH-VAMGGRTRSA-N 430.480 2.000 0 1 IDAF CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)CO 96903751 GGDYOYOEMNQXNC-PNBTUHDLSA-N 442.505 1.696 0 1 IDAF Cc1ccccc1[C@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1 116101076 MXVBGEURZJAHLF-OAQYLSRUSA-N 443.525 1.918 0 1 IDAF C/C(=C\c1nc(C(=O)Oc2ccc(C(=N)N)cc2)cs1)C(=O)N(CCCO)CC(=O)O 145971448 SBYSYEMARSDRIB-FMIVXFBMSA-N 446.485 1.345 0 1 IDAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(COCCCN2CCN(C)CC2)cc1 199941077 DJEMTCOLBHGBPV-UHFFFAOYSA-N 435.594 1.992 0 1 IDAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](O)C(C)(C)C[C@@]3(O)C=C(CO)[C@]12O 257578814 VWIPRLLXWTUBOM-LQKIHHPZSA-N 434.485 1.143 0 1 IDAF endogenous,in-man CN(C)S(=O)(=O)c1ccc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1 587207452 UHPCKZPSERYGJZ-KRWDZBQOSA-N 446.485 1.735 0 1 IDAF CCC(CC)O[C@@H]1C=C(C(=O)N[C@H](Cc2ccccc2)C(=O)OC)C[C@H](N)[C@H]1NC(C)=O 1857772104 IXRVZYBDLFQNJF-DXBBTUNJSA-N 445.560 1.623 0 1 IDAF CCC(=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 58533718 UVIOAKNWFGGRCJ-NERWRHPUSA-N 426.550 1.129 0 1 IDAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C 95688500 XCHGKOIROWQQCM-VWKPWSFCSA-N 448.564 1.539 0 1 IDAF O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1CC1CC1)N1CCCCC1 95879964 YJXNYPMOHOEWQF-RLBLXZPPSA-N 449.555 1.691 0 1 IDAF CCC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@@H]21 95887654 LJZGTTWSAOWWCB-YDZRNGNQSA-N 426.460 1.517 0 1 IDAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 95889413 ZSURGMVBRIAFPA-LSBZLQRGSA-N 439.472 1.246 0 1 IDAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO)c1cccc(F)c1 95905258 UELYGSFVHXTZRB-HOJAQTOUSA-N 436.505 1.833 0 1 IDAF CCOc1ccc(-c2cc3nc(SCc4[nH]c(=O)[nH]c(=O)c4Cl)[nH]c(=O)n3n2)cc1 103288841 XYPRXNRQXKLABO-UHFFFAOYSA-N 446.876 1.806 0 1 IDAF CN(CCO)c1cc(C(=O)O)nc2c(-c3cccc(F)c3O)nc(N3CCOCC3)nc12 169698812 CDAAJKVEGIIOSW-UHFFFAOYSA-N 443.435 1.500 0 1 IDAF Cc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1cc[n+]([O-])cc1 169724679 RQOKIHNLKGJSFV-UHFFFAOYSA-N 429.376 1.628 0 1 IDAF COc1ccc([C@H](CCO)NC(=O)C2(N)CCN(c3ncnc(N)c3Cl)CC2)cc1 219319987 BYGZZQHGOYFLGR-HNNXBMFYSA-N 434.928 1.258 0 1 IDAF O=C(O)[C@H](O)[C@H](O)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586888908 KPFJOUOOHWPNJI-UONOGXRCSA-N 445.375 1.861 0 1 IDAF O=C(O)[C@]1(O)O[C@H]2[C@@H](Cc3nc4c(O)cccc4nc3[C@H]2O)[C@H]1c1c[nH]c2ccccc12 2356325229 NFKKAYYYJYWZMD-BZTHLHKTSA-N 433.420 1.978 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=O)c3cccs3)CN21)NCc1ccc(F)cc1 2356861628 ULAKCEQZMSMDHB-KURKYZTESA-N 444.532 1.655 0 1 IDAF Cc1cc(C(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)nn1C 61929617 WAINVMBOICFSRI-SFHVURJKSA-N 442.444 1.440 0 3 IDAF CC1=C(C(=O)NCCCN2CCOCC2)C2(CCN(Cc3ccccc3)CC2)OC1=O 20531702 FQBWZIFLFLWBJP-UHFFFAOYSA-N 427.545 1.733 0 1 IDAF Cc1c(C(=O)N2CCN(C)CC2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12 20756288 QJGMTCLATCZRSB-CQSZACIVSA-N 431.562 1.555 0 1 IDAF CC(C)O[P@](=O)(COCCOn1cnc2c(N)ncnc21)OCC(=O)OC(C)(C)C 28767896 NIRMZDWNRARJSF-PMERELPUSA-N 445.413 1.788 0 1 IDAF Cc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)S(=O)(=O)N[C@@H](C1CCCC1)N2 53683061 CUMKMTBOHBENJI-SFHVURJKSA-N 428.580 1.151 0 1 IDAF in-vivo COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(S(=O)(=O)c2ccccc2)C1 95865325 NTGBACPNSWXERI-GOSISDBHSA-N 427.526 1.766 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCCCC1 95885273 FWLSGIJCRPISDL-KJNZLNQQSA-N 434.508 1.978 0 1 IDAF CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1 95887011 LXMDQYSHMXFEDE-NXNVCVFFSA-N 446.953 1.116 0 1 IDAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CCCC1 95903545 VYEFAAIATQQIRN-NEWSRXKRSA-N 428.526 1.709 0 1 IDAF CCC(CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CC)(CC)NC(=O)C(C)C 149770479 ZYWHWXWISRCLFE-INIZCTEOSA-N 426.606 1.370 0 1 IDAF CN1C[C@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)[C@@H]1c1cc(F)c(F)cc1F 169701987 PXWNVWRPDHAUBO-VOZBZGINSA-N 429.468 1.196 0 1 IDAF CO[C@H]1[C@H](OC)[CH][C@H]2[C@@H](O)[C@H](C)[C@H](C)C[C@H]3[CH][C@@H]4OCO[C@H]4[C@H](OC)[C@H]3[C@H]2[C@H]1OC 255222345 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O=C(O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cccnc1 95884655 UZVKIEFCDOWORH-VRXWPRPYSA-N 449.438 1.938 0 1 IDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccccc1 95884896 VMWRAPYRMBAHKO-WTGUMLROSA-N 431.558 1.959 0 1 IDAF CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12 98209089 NCHSTBMDNNMMEJ-BEFAXECRSA-N 437.500 1.878 0 1 IDAF in-vitro Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CCO[C@@H](CO)C3)c2c1=O 115622059 QGQYBBIWRYQYBA-GOSISDBHSA-N 437.500 1.030 0 1 IDAF Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NC[C@H]1CCCNC1 299869485 USQJCHFFOUWQGR-HNNXBMFYSA-N 430.509 1.716 0 1 IDAF CCCC(=O)N1CC2(CN(S(=O)(=O)CC)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95865134 PUNPMGWZSCLMJB-SFHVURJKSA-N 449.573 1.766 0 1 IDAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)C4CCCC4)CC3)nc2c(F)c1OC 210842450 TVRFCPBMRSVBOI-OAHLLOKOSA-N 446.527 1.925 0 1 IDAF CCOC(=O)[C@@H](C)NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1 222102373 LIQWGCWZZCEOEP-CQSZACIVSA-N 439.476 1.311 0 1 IDAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 299879470 KSRYXIQQBJVDLU-ZBFHGGJFSA-N 429.521 1.936 0 1 IDAF O=S(=O)(NCc1nc2ccc(Br)nc2[nH]1)c1ccc2c(c1)OCCO2 586941247 HYLLIIFAZNDRLL-UHFFFAOYSA-N 425.264 1.970 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Br)c(F)c2[nH]1 587218754 IKFASIYJXRHJIO-VXNVDRBHSA-N 431.218 1.289 0 1 IDAF CC1(C)C(=O)N2c3ccccc3[C@]3(C[C@H](n4cnc5ccccc5c4=O)C(=O)O3)[C@@H]2N1C=O 2356796341 NDAPJMCCKGMAHX-SNYIIPAISA-N 444.447 1.703 0 1 IDAF CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C[S@@](=O)c3ccccc3)CS(=O)(=O)[C@H]12 26569075 DPYPORNIUGOSQS-QJOMHNHYSA-N 441.527 1.002 0 1 IDAF COC(=O)/C=C/[C@@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 26576423 GKQPCLHPNCSOCL-XJFGHQHYSA-N 433.505 1.602 0 1 IDAF COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccccn2)N(CCCO)[C@@H]1c1ccccn1 28970705 SODJDWBWSHXLAH-SEXKYXSUSA-N 427.457 1.105 0 1 IDAF CS(=O)(=O)CCNc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1 40893732 GXLDTWFOOJYTQA-UHFFFAOYSA-N 429.506 1.910 0 1 IDAF CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCCCN2CCCC2)cs1 82071146 FEXVRQOKBMZWAF-HNNXBMFYSA-N 441.623 1.233 0 1 IDAF O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@@]12CCN(S(=O)(=O)C1CC1)C[C@@H]2O 96167527 WCQFAMNMAUTWCJ-DOTOQJQBSA-N 434.436 1.867 0 1 IDAF CC(C)=C(F)[C@@H](C)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21 206565305 MDVJAMMSEARGBL-KFZJALRRSA-N 427.480 1.893 0 1 IDAF O=[n+]1[nH]c2c(I)cnn2c2cc(I)ccc21 377797791 FSMFLPYJFHCQDJ-UHFFFAOYSA-N 438.974 1.939 0 1 IDAF COC[C@H](N)[C@@H](C)Nc1nnc(C(N)=O)c(Nc2cc(C)c3nn(C(C)(C)C)cc3c2)n1 1772607827 LTLGUOMAWYXATG-DOMZBBRYSA-N 441.540 1.901 0 1 IDAF Cc1c(C)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356331094 VLEPKNCHHWTFBT-DEWCTDJKSA-N 444.436 1.003 0 1 IDAF CC(C)C(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(N)c2O)[C@H](C)OC(=O)[C@@H]1C 2356807379 WHRRCTVCKVGFOK-KSOOUTSXSA-N 436.461 1.154 0 1 IDAF CN1[C@H]2CCN(Cc3ccccn3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCc2ccccc21 2356815074 COLWXEIFTOQEEK-JCTONOIOSA-N 433.556 1.824 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=O)Nc3ccccc3)CN21)NCc1cccnc1 2356853293 RFKVMNQIERAPBF-AQNXPRMDSA-N 436.516 1.241 0 1 IDAF CCC(=O)CC[C@@]12CO[C@@]34C(=O)CC[C@H]1CN(C)C[C@@]23C[C@@H](C(=O)OC)[C@H]4CC(=O)OC 2356859409 SUIPXCJDNMFYTQ-YJAODMHWSA-N 449.544 1.784 0 1 IDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCc2cnnn2CCCC1=O 61945651 UQDZIKNGRITESQ-LQWHRVPQSA-N 449.596 1.841 0 3 IDAF C[C@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3cccc(F)c3)CCN2C1=O 4260164 SURWUEAHRNYSAQ-BEVDRBHNSA-N 425.460 1.582 0 1 IDAF biogenic CN(C)C(=O)[C@@H](C1CCC(c2cccc3ncnn23)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1 24923087 ZPWDKZWKUOYOHA-AJHRRDMJSA-N 430.528 1.605 0 1 IDAF in-vitro C[C@H]1COc2c(N3CCn4cc(C(=O)O)nc4C3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 29127171 MJSJRNGCDRYIGF-QMMMGPOBSA-N 443.391 1.289 0 1 IDAF CC(=O)O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=C\[C@H]1CC=CC(=O)O1)OC(C)=O 38428131 IIGKKKGWVQSBLY-FLOMCYJLSA-N 426.418 1.161 0 1 IDAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 95899728 ZFDFGLUEXPMDPX-RAKJYXHLSA-N 444.528 1.962 0 1 IDAF COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccncc3)O[C@@H]2CO)cc1 95907839 FPEIZMQCIXGPME-PCCBWWKXSA-N 442.516 1.869 0 1 IDAF NS(=O)(=O)c1ccc(-c2noc([C@@H]3[C@@H]4C[C@@H]4CN3C(=O)COc3ccccc3)n2)cc1 299856067 HMEVXKJAJJNSOM-BJZITVGISA-N 440.481 1.982 0 1 IDAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(N)ncnc5[nH]4)nc3n2)cn1 587130386 LHIAWTCJQNJPJH-UHFFFAOYSA-N 425.407 1.979 0 1 IDAF CN(C)c1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 1911578501 HIIUOTBRGPAUMX-UHFFFAOYSA-N 442.545 1.963 0 1 IDAF COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(C=CCO)cc2OC)cc(OC)c1O 2356520350 KGKBPBGUUPLXPV-PMACEKPBSA-N 436.457 1.905 0 1 IDAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](NCc4c(C)noc4C)[C@H]3O)c2cc1OC 2356708423 PKBWPEVSMJIZMJ-IFLJBQAJSA-N 430.461 1.474 0 1 IDAF O=C1Nc2ccccc2-n2nnnc2[C@H]1N1CCN(c2ccc(C(F)(F)F)cn2)CC1 95603459 DQBDIXQEDDLONI-MRXNPFEDSA-N 430.394 1.892 0 3 IDAF NS(=O)(=O)c1ccc(C(=O)c2cccc(C(=O)O)n2)c(I)c1 27518999 DAEUDQAXYDKIQS-UHFFFAOYSA-N 432.195 1.263 0 1 IDAF COCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1 40916797 YMTLBFZBIRMSQH-OALUTQOASA-N 447.532 1.349 0 1 IDAF O=C(Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12)N1C[C@@H](O)[C@H](O)C1 68206823 DWYRMDHKMLLZPU-BRWVUGGUSA-N 444.442 1.918 0 1 IDAF O=C(Nc1cc(F)ccc1F)N[C@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@@H]1CO 95676740 AWOFXEOJWLHGJO-QIIPPGSGSA-N 435.431 1.605 0 1 IDAF CN1CCN(CCC(=O)Nc2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 139592702 XWKYBFGSADCYRN-UHFFFAOYSA-N 427.524 1.955 0 1 IDAF CNC(=O)c1cc(OCCO)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701837 WMEYAVUXORDJQN-UHFFFAOYSA-N 449.471 1.871 0 1 IDAF CC[C@H](NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C 201001693 WCKOBJUGMBTSIE-HYUNPYRHSA-N 446.614 1.102 0 1 IDAF Cc1ccc(S(=O)(=O)NNc2nc(N3C[C@H](O)C[C@H]3C(=O)O)nc3ccccc23)cc1 299849978 IQTFMRZNBNRBQG-DYVFJYSZSA-N 443.485 1.268 0 1 IDAF COc1ccc2c(c1)NC(=O)CN2c1nc(=NCCCO)[nH]c2cc(OC)c(OC)cc12 1857539637 AFKJMJXPUAPWRW-UHFFFAOYSA-N 439.472 1.962 0 1 IDAF O=C(N1CCN(c2ncnc3[nH]cnc23)CC1)C1(c2ccc(Cl)cc2)CCNCC1 1857656495 VZHFWVBUKKQXHI-UHFFFAOYSA-N 425.924 1.976 0 1 IDAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3[C@@H](CCN3CC(C)(C)C)N2C)CC1 2356837198 LHZOMVKLCTYMQC-QWFCFKBJSA-N 436.597 1.097 0 1 IDAF CCC(=O)N1CCc2cc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc21 15951915 NKGGBBXHZLJRNN-UHFFFAOYSA-N 437.543 1.154 0 3 IDAF Cc1sc2nc(SCCCN3CCN(c4ncccn4)CC3)n(N)c(=O)c2c1C 12356289 FBVVCNRRXMQYPZ-UHFFFAOYSA-N 431.591 1.883 0 1 IDAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](Cc1ccccc1)N2 82205581 NNTYDPBIGXAHEE-IBGZPJMESA-N 449.511 1.855 0 1 IDAF O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1 95677119 ZCGNSQNJACZJHF-ACRUOGEOSA-N 432.565 1.031 0 1 IDAF O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3cccnc3)nn2)O[C@H]1CO)c1ccccc1 95904792 MJNRELKOMIWXAQ-QFUCXCTJSA-N 443.529 1.617 0 1 IDAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCCC(=O)OCCO)CN1C 98082343 MIBGYSCTNXJZIQ-UHFFFAOYSA-N 441.916 1.523 0 1 IDAF O=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)C1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 101616753 SLJIUNWYPQESNO-MZMPZRCHSA-N 430.534 1.572 0 1 IDAF OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(F)c1 299820844 IRIRASPSMMWZOM-UEQSERJNSA-N 433.520 1.939 0 1 IDAF COc1ccc2cc(C(=O)N[C@H]3C[C@H](n4cc(C)c(O)nc4=O)O[C@@H]3CO)ccc2c1 473135069 FJDJXRYOJFDRHT-IPMKNSEASA-N 425.441 1.498 0 1 IDAF Cc1cc(Br)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1 587219370 OFLLTJOLDCVGPS-UWVGGRQHSA-N 427.255 1.458 0 1 IDAF COc1cccc2cc(C(=O)NCNC(=O)[C@H](Cc3ccccc3)CN(O)C=O)oc12 1857755855 SEQGTCONQYABAU-QGZVFWFLSA-N 425.441 1.951 0 1 IDAF COc1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(Cc4ccccc4F)C3)C2=O)cc1 2356290778 BNOCQEAGMAITKQ-RXVVDRJESA-N 439.487 1.393 0 1 IDAF CS(=O)(=O)c1ccc(OCC2(CNC(=O)Nc3cccnc3)C[C@H](O)[C@@H](O)C2)cc1 2356661294 WNJGSNIAWSOTCM-ROUUACIJSA-N 435.502 1.188 0 1 IDAF O=C(O)COCC(=O)N1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@@H]2C1 5396602 QXPBCKGGBGJXNS-HNNXBMFYSA-N 429.454 1.121 0 1 IDAF biogenic CC(=O)N1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)CC1 14975543 DVMXMPFGPAWRLB-UHFFFAOYSA-N 437.504 1.950 0 1 IDAF Cn1c(=O)c2c(ncn2CCN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O 27712971 BFUADCHJHWEIRI-UHFFFAOYSA-N 442.589 1.234 0 1 IDAF OC[C@@H]1O[C@@H](n2cnc3c(NC[C@@H]4CCCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 36272015 UXTNOAZIQFOQSU-RWAFIUBPSA-N 425.489 1.360 0 1 IDAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C 82164971 XSXJMLLZEOGGIJ-IEBWSBKVSA-N 430.549 1.703 0 1 IDAF CCC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95710264 IATBCRBLTWBEBV-LALPHHSUSA-N 428.327 1.933 0 1 IDAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CC5)C[C@@H]34)cc2)cc1 95866732 PTYAVYBDDKQKHH-ZDXQCDESSA-N 447.535 1.963 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1 95899488 FXINGHTZOQSVHK-FDGCKHTNSA-N 448.516 1.199 0 1 IDAF 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447.535 1.963 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccncc1 95847810 QXBLKCOAOVMUQM-UEXGIBASSA-N 430.553 1.330 0 1 IDAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NC1CCCCC1 95903706 CTMADEHYZBTCJM-UHOSZYNNSA-N 428.526 1.852 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4cccc(C5=NCCN5)c4)nc23)N1 205046525 KHVGKVUAKPLPDY-DHDCSXOGSA-N 445.443 1.021 0 1 IDAF CN(C)C(=O)Oc1ccc2c(=O)n(Cc3ccc(NS(C)(=O)=O)cc3)c(=O)oc2c1 653873359 IGBPRGYLOFKEOD-UHFFFAOYSA-N 433.442 1.435 0 1 IDAF C[C@H](NS(=O)(=O)c1ccc([C@@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1)C(=O)O 963023879 IOGCPTAISPLHOL-DJEJFTSGSA-N 443.525 1.755 0 1 IDAF Cc1c(C(=O)N2CC[C@](O)(Cc3ccc(F)cc3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857591065 FSKXZSOPFHLISV-QFIPXVFZSA-N 436.447 1.476 0 1 IDAF O=C(N[C@@H]1CCN2C(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@H]2C1)[C@@H](O)c1ccccc1 2356315247 HMAQUFPJQWHHKB-WCIQWLHISA-N 425.460 1.076 0 1 IDAF CC=C1CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@H](O)C[C@H]1[C@@]4(COC(C)=O)C(=O)OC 2356687912 FLOXHRXMMGCMQB-MSHBDYGVSA-N 426.513 1.839 0 1 IDAF COc1ccc2nccc(N3CCN(CCNCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 38320549 XALIIBGWFKQVCJ-UHFFFAOYSA-N 448.527 1.881 0 1 IDAF CCOC(=O)[C@@H](CCc1ccccc1)S(=O)(=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)O 73224373 AJXNWOLLHVBCNI-HYVNUMGLSA-N 425.503 1.430 0 1 IDAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@@H]5[C@H]6OC(C)=O)[C@H](C[C@@H]23)[C@@H]14 169372601 ZEBMMHUDQRRILP-NSTAEKMISA-N 449.588 1.448 0 1 IDAF CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4cnco4)o3)cc2Cl)CS1(=O)=O 209022173 MEWZQORZRFJYMZ-AWEZNQCLSA-N 428.883 1.912 0 1 IDAF CN(C)c1ccc(C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2N2CCc3ccccc3C2)cc1 2356361270 XPUGZFPCVOETRJ-GSPCLOLRSA-N 425.529 1.030 0 1 IDAF CC[C@]12COCN1[C@H]1C[C@]3(C(=O)N(OC)c4ccccc43)[C@H]3OC[C@H]1[C@H]2[C@@H]3OC(C)=O 2356663600 OCVCPCUBMNGUPR-MBPIQRSASA-N 428.485 1.620 0 1 IDAF COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@H]3C[C@H](NC(=O)c4ccco4)CN23)cc1 2356848096 PCOTZFADLNPTIO-YQVWRLOYSA-N 440.500 1.056 0 1 IDAF CN1[C@H](CCC(=O)NCc2ccco2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(F)cc1 2356870126 XNLXZFKHSCXVQR-UZKOGDIHSA-N 428.508 1.888 0 1 IDAF Cn1c(=O)c2c(nc(OC[C@H]3COC(C)(C)O3)n2Cc2ccccc2Cl)n(C)c1=O 10003385 LWXWZCSDHQPSPB-ZDUSSCGKSA-N 434.880 1.666 0 1 IDAF C[C@H]1C(c2cn3cnc(C(=O)[C@H]4CCCCN4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 28640356 SKFLMKYLWQRMHF-ZTUUHTFFSA-N 444.513 1.374 0 1 IDAF CCOC(=O)[C@@H]1C=C2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2[C@@H]2C(=O)CCC(=O)[C@]21C(=O)OC 31830066 YXZXPVCRLFOQHP-DDMZZNTDSA-N 448.468 1.819 0 1 IDAF COCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@H](CO)O2)nn1 95907218 HLTFJJYVJJZGHO-GJYPPUQNSA-N 433.465 1.274 0 1 IDAF COC(=O)C[C@@H]1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O 103286822 SMNIITAPTURGJX-CQSZACIVSA-N 432.454 1.122 0 1 IDAF COCCNc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1 168471472 JQGRGIAYUIEXHU-ZDUSSCGKSA-N 446.537 1.309 0 1 IDAF O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 169690282 GBYMFODZINXBOP-BLZIPQLCSA-N 442.518 1.994 0 1 IDAF CN1CC(C(=O)NCc2cccc(-c3ccc(CNS(C)(=O)=O)cc3)c2)=C(O)C1=O 219142341 KGEIAACWRFXQJM-UHFFFAOYSA-N 429.498 1.303 0 1 IDAF CC(C)C[C@H](O[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@H](C)C(=O)O 253637244 DRXAGSJUEHKPAC-VNQPRFMTSA-N 432.410 1.868 0 1 IDAF O=C1CC[C@@H](Nc2nc(N3CCOCC3)nc(O)c2-c2nc3ccccc3s2)CN1 473114700 PAJJCFWELYJDGI-GFCCVEGCSA-N 426.502 1.986 0 1 IDAF CNc1nc(C)c(-c2nnc(SCc3cn(Cc4cnc(C)nc4N)nn3)n2N)s1 653735702 YKSDNIRCKXDFPZ-UHFFFAOYSA-N 444.554 1.078 0 1 IDAF COc1ncc2cc1S(=O)(=O)NCCCCN(C)C(=O)c1ccc3c(c1)N2CCO3 1911579882 HMXOCLBYZWZNTG-UHFFFAOYSA-N 432.502 1.765 0 1 IDAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](NCc4ccncc4F)[C@H]3O)c2cc1OC 2356297399 TXYXPHFMCSBBCW-IFLJBQAJSA-N 430.436 1.403 0 1 IDAF CC(C)[C@@H]1CC(=O)OC[C@@H]2CCN3CC[C@H](OC(=O)[C@](O)(C(C)C)CC(=O)O[C@H]1C)[C@@H]23 2356727176 IWRWQFWNXAFSBO-LXSYPLJQSA-N 439.549 1.920 0 1 IDAF Cn1nnnc1SCCNC(=O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 14978990 JYJKLWMTGPDRKW-ZDUSSCGKSA-N 442.467 1.876 0 3 IDAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NS(C)(=O)=O)[C@@H]2C(=O)N3)c(OC)c1 33862716 JGFXLRMEEMGWIB-IEBWSBKVSA-N 445.497 1.455 0 1 IDAF biogenic CC(=O)N1N=C2N(N=C(Cc3ccccc3)C(=O)N2N(C(C)=O)C(C)=O)[C@@H]1c1ccccc1 84614989 RPSOUVHBNHLMGM-OAQYLSRUSA-N 446.467 1.871 0 1 IDAF CO[C@H]1[C@H]2[C@@](O)(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)C)CO[C@]2(C)[C@H](O)CC=C(C)C 95587890 XNNPTYCPWACBKC-HLKIHDGRSA-N 442.553 1.253 0 1 IDAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1 95899729 ZFDFGLUEXPMDPX-LHWDRQQYSA-N 444.528 1.962 0 1 IDAF COCn1c(CC(O)(COCc2ccccc2)COCc2ccccc2)cc(=O)[nH]c1=O 169353941 UATRSDPBPBBLIR-UHFFFAOYSA-N 440.496 1.848 0 1 IDAF CCCC(=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 169373225 PZXGWDJLYNSNCY-DWVCRTHESA-N 440.577 1.519 0 1 IDAF CO[C@@H]1[C@@H](OC(C)=O)[C@@H]2[C@@]3(C)C(=O)[C@@H](O)C[C@@H](C)[C@@H]3C[C@H]3OC(=O)C[C@@](O)([C@H]1C)[C@@]23C 255209700 FPWKUSDUEHCAJW-NBGWVCMRSA-N 438.517 1.248 0 1 IDAF CC(C)(C)OC(=O)NCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1 299828901 JNDHGMUYOOCXJU-UHFFFAOYSA-N 425.364 1.496 0 1 IDAF N=C(N)NCCC[C@H](NC(=O)c1nc(C(c2ccccc2)c2ccccc2)no1)C(=O)O 299838875 WIMNRNLYGLYHJF-INIZCTEOSA-N 436.472 1.696 0 1 IDAF CN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)CC=C[C@@H]1c1ccccc1 473086043 ADMUIRFHVKVNPQ-PCCBWWKXSA-N 437.496 1.918 0 1 IDAF CC(C)(C)[C@@H](O)C(=O)N1CSC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 653737738 MSGCEUUENQEEEA-GJZGRUSLSA-N 438.941 1.240 0 1 IDAF CSCC(=O)N[C@@H]1CCN2C(=O)[C@@H]3[C@@H](SCc4ccc(F)cc4)CCN3C(=O)[C@@H]12 2356743825 FGYHEACFFAGNJF-ATLSCFEFSA-N 437.562 1.491 0 1 IDAF CC(C)CCNC(=O)[C@@H]1CO[C@@](O)([C@H](Cc2ccccc2)NC(=O)CC(C)C)CN1C 205855269 OTPCTAUZTJAOLK-AWRGLXIESA-N 433.593 1.942 0 3 IDAF CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@H]1CCCNCCCCCCNC1=O)P(=O)(O)O 3800922 MVMGKEPJDKULDE-OKZBNKHCSA-N 448.545 1.449 0 1 IDAF O=C(O)CSCC(=O)N1CCN2C(=O)c3cc(-c4ccccc4)ccc3NC(=O)[C@@H]2C1 5396449 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439.487 1.691 0 1 IDAF CCC[C@@H](C(=O)NC[C@@H]1N=Cc2cncnc21)N1C(=O)C[C@@H]1C(=O)OCc1ccccc1 169351399 TXDQUMKPEQOZKH-GBESFXJTSA-N 435.484 1.579 0 1 IDAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)CCc2cnccc21 209411972 UKLUJODMQQYJQM-SIKLNZKXSA-N 428.920 1.635 0 1 IDAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)CCNC(=O)OCc2ccccc2)C1 299878705 JOVUXKSVIYSFOY-MISYRCLQSA-N 449.548 1.586 0 1 IDAF COC(=O)c1ccc(-n2c(O)cc([C@H](CC(=O)O)C(=O)O)c2O)c(O[C@H]2CCOC2)c1 587924482 AHJFHDJBRPEYPO-AAEUAGOBSA-N 435.385 1.486 0 1 IDAF O=C(O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)O 29339008 IJDHZHGDNJGLMG-AEFFLSMTSA-N 446.481 1.382 0 1 IDAF CC(C)=CCn1c(O[C@@H]2CCNC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C 34643456 DCHXUYKURCFYFH-QGZVFWFLSA-N 437.500 1.487 0 1 IDAF c1cc(Oc2nnnn2[C@@H]2CO[C@@H]3[C@@H](NCC4CC4)CO[C@@H]32)cc(N2CCOCC2)c1 36364271 NWNWBNSCHVZXJJ-MTQWCTHYSA-N 428.493 1.009 0 1 IDAF biogenic COCCCNC(=O)c1cnc(NCCOC)nc1-c1cc(OC)c(OC)c(OC)c1 82143532 FEXCFQHUZBBILA-UHFFFAOYSA-N 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445.441 1.663 0 1 IDAF C[C@@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1CCc1ccccc1 95605168 SWBNPLFCCRPBFJ-QFIPXVFZSA-N 429.542 1.408 0 3 IDAF Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](C(C)C)C(=O)N2 756158 RGEOLFAMFKMPFN-LEWJYISDSA-N 444.576 1.887 0 1 IDAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 763358 UNJXHDXZFUDQGI-HKUYNNGSSA-N 444.532 1.811 0 1 IDAF OC[C@H](O)COCn1cc(Cn2ncc3c(SCc4ccccc4)ncnc32)nn1 31904955 GRWMWZSGWDZHSZ-INIZCTEOSA-N 427.490 1.086 0 1 IDAF O=C(c1coc(-c2ccc3c(c2)OCO3)n1)N1CCC[C@@H](C(=O)N2CCCNCC2)C1 82081359 OKCHQMUDADYHRB-MRXNPFEDSA-N 426.473 1.744 0 1 IDAF COc1ccccc1N1CCN(C[C@H](O)CN2C(=O)N/C(=C\c3ccccc3)C2=O)CC1 84653663 AVDQSOJMSVVIHT-RVPSJEOCSA-N 436.512 1.771 0 1 IDAF O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccccc1F 95906757 NHEDWHWRIISCEU-FFZOFVMBSA-N 436.505 1.719 0 1 IDAF CC(=O)N[C@H](C(=O)N[C@H](C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1)C(C)C 96142578 BVEXTBPHIBOSJA-MWTRTKDXSA-N 438.528 1.642 0 1 IDAF 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CN1C(=O)C[C@@H](c2cccnc2)[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 13555127 YUCGTLKDDXAKDW-SWGGERRBSA-N 427.549 1.021 0 1 IDAF CCOC(=O)[C@@H]1C[C@H]1[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1N 27414044 ISQKZHNYBLIHRH-WOKLECCJSA-N 444.463 1.531 0 1 IDAF COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O 59777071 SVQOEFMFPWOSRE-KURFTUPESA-N 448.424 1.019 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C 95849480 GFYKHFIYTSXVMY-LZJOCLMNSA-N 434.581 1.749 0 1 IDAF CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3cccc(F)c3)O2)CC1 95887270 UZQWVSGPDQQYNK-CBPXPLCBSA-N 435.540 1.099 0 1 IDAF CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccccn3)O[C@@H](CO)[C@@H]1O2 95901938 JZVGIVMTJSWJDH-ZWVMGRIOSA-N 447.513 1.154 0 1 IDAF O=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(-c3ccc(N4CCNCC4)s3)nc12 118662836 CWBZXCZNEOPRCN-ZDUSSCGKSA-N 426.546 1.888 0 1 IDAF NC(=O)c1cc(N2CCO[C@@H](C(N)=O)C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142607303 WYPZZPOOMZPAJM-GOSISDBHSA-N 437.431 1.864 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N4CCC[C@H]4c4cccnc4)nc23)N1 205048725 ZGJIILUTKCTRRI-TYWAAFNRSA-N 431.460 1.615 0 1 IDAF NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3cnoc3)cn2CCN2CCC2)CC1 218703834 ZCEQLFLDGQIVDG-UHFFFAOYSA-N 437.508 1.099 0 1 IDAF COc1ccc2c(c1OC)[C@@](C)(CC(=O)C1C(=O)N(C)C(=O)N(C)C1=O)N(C)[C@H](C)C2 962645261 ZGIRPNQNWQKGAN-VERVWZFWSA-N 431.489 1.421 0 1 IDAF COc1ncc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cn1 963665100 GCFCLHHJWQOWEX-ACRUOGEOSA-N 448.479 1.688 0 1 IDAF C[S@@](=O)c1ccc(-c2cnc3ccc(=NC4CCN(S(C)(=O)=O)CC4)[nH]n23)cc1 1857547025 PPOBKVGXDVRWRX-MUUNZHRXSA-N 433.559 1.392 0 1 IDAF Cn1c(=O)n(CCC(C)(C)O)c2cc(N=c3[nH]c(N4CCOCC4)ncc3Cl)ccc21 1857563345 TYQDALPAKJUICD-UHFFFAOYSA-N 446.939 1.947 0 1 IDAF COCC=C1CN2[C@H]3C[C@]4(C(=O)Nc5c(OC)cc(OC)c(OC)c54)[C@H]2C[C@H]1[C@@H]3OC 2356593608 QDLNTICPIPZCPH-IUKMPZIDSA-N 430.501 1.967 0 1 IDAF CNC[C@](O)(CCCCCCCCC[C@@H]1N[C@H](C)[C@@H](O)C[C@H]1N1CC=NC1)CC(=O)O 2356829706 JBGXYUGVIQHJMY-YBNCXLCVSA-N 440.629 1.746 0 1 IDAF CCCCN1C(=O)[C@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N(CC)CC)=C1C 61921484 TVXCUCKUUMRHGK-IBGZPJMESA-N 436.597 1.616 0 3 IDAF NC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1 6936775 REDBTKFYTHESSI-UHFFFAOYSA-N 425.537 1.493 0 1 IDAF CSCC[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21)C(=O)N1CCC[C@@H]1CO 33576324 MJRBGADEELXFRE-KTEKHNOJSA-N 449.598 1.478 0 1 IDAF biogenic CCCCCC[C@@H](O)/C=C/C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](C)[C@@H](O)[C@](C)(O)[C@@H](O)[C@@H]1C 35902027 IOPKEIRLUYIXEC-JRQNAQJBSA-N 430.538 1.476 0 1 IDAF COCCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82210403 WFFAOILASFIIKN-GOSISDBHSA-N 435.484 1.638 0 1 IDAF CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(=O)(=O)NC)c3)ncn2)c1 118360144 QWZZLPLERLAQAL-UHFFFAOYSA-N 448.530 1.780 0 1 IDAF CN(CCO)C(=O)c1ncccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701884 FJMZJOXFOQKSIM-UHFFFAOYSA-N 434.460 1.599 0 1 IDAF Cn1c(OC2CCN(c3ccc(N4CCNCC4)cc3)CC2)nc(-c2ccncn2)cc1=O 198761822 RRPQLBWFWMMGDN-UHFFFAOYSA-N 447.543 1.695 0 1 IDAF CCc1ccc([C@H]2c3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3CCN2C(C)=O)cc1 653739225 FUAJRMCJRWQGEU-QBAYYSSKSA-N 441.524 1.258 0 1 IDAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(CC(F)F)C1 1772601904 JMUBFNOSPGLSHG-NRFANRHFSA-N 446.506 1.444 0 1 IDAF COc1cc([C@@H]2OC[C@]3(OC(C)=O)[C@@H](c4ccc(O)c(OC)c4)OC[C@]23O)ccc1O 2356331197 YFFCEARGDVTSAJ-LRSLUSHPSA-N 432.425 1.991 0 1 IDAF CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)N2CCOCC2)nn1 2356391895 HMSVBHSYNVRDRR-YMPZKCBVSA-N 438.576 1.479 0 1 IDAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)N(C)Cc4ccccc4)[C@@H]32)cc1 2356809047 ANBQRRYNFNYTSW-CRSSMBPESA-N 441.553 1.527 0 1 IDAF COC(=O)[C@@]1(CCC(=O)N(C)c2ccccc2)NN[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 19168498 LSMKFBFZQZAUPV-MSYCTHLASA-N 436.468 1.007 0 1 IDAF Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@H]4CCCN4)CC3)c2)n[nH]c(=O)c1C 45387671 ZBDIRHOICWZSET-LJQANCHMSA-N 441.507 1.153 0 1 IDAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95717241 AATJBSCTRZIUKT-MDOVXXIYSA-N 448.545 1.391 0 1 IDAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCOC)O[C@H]1CO2 95891493 MZWHGDJVVCYRFN-KPFFTGBYSA-N 447.532 1.959 0 1 IDAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccccc2F)cc1 110686634 KQLWDTBWWYFMRD-SFTDATJTSA-N 439.487 1.691 0 1 IDAF C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1 115821680 JYXZSAVFTFWPLY-LLVKDONJSA-N 425.415 1.596 0 1 IDAF Cn1nc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c(I)c1C(=O)O 587181409 QKZCOCCVMJGWCQ-UHFFFAOYSA-N 439.169 1.597 0 1 IDAF [C-]#[N+]c1cccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C 1772586855 ZQLMCYHOZXQCIP-GHTZIAJQSA-N 444.499 1.743 0 1 IDAF CN(Cc1ccccc1)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(F)cc3)[C@@H]12 2356308818 AUQSDBHPJXAUSM-RMMWZPCPSA-N 429.517 1.658 0 1 IDAF C[C@@H]1O[C@H](OC2=Cc3oc(-c4ccc(O)cc4)c(O)c(=O)c3[C@H](O)C2)[C@H](O)[C@H](O)[C@@H]1C 2356329926 CPGAEJIULKVHLS-YVEDDHCKSA-N 432.425 1.615 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN12)NC1CC1 2356849256 PUHWQOZYKQMGRL-GVDBMIGSSA-N 435.981 1.627 0 1 IDAF COc1ccc(-c2ccc3c(c2)C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2C(=O)N3)c(OC)c1 8299388 MHYNCDYSGVMAHZ-UGSOOPFHSA-N 445.497 1.455 0 1 IDAF biogenic O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OCc2ccccc2)(C(=O)O)C[C@@H](O)[C@H]1O 13760874 VKAXRWWKVSYQIF-NFPSMRCISA-N 428.437 1.873 0 1 IDAF CN1CCC(N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)C2)CC1 15672156 GCRKSKIBCVXXQW-DNQXCXABSA-N 444.620 1.811 0 1 IDAF biogenic CSc1cccc(NC(=O)N[C@H]2C[C@H](C(=O)N(C)CC(N)=O)N(C(=O)C=C(C)C)C2)c1 25170685 FUBZCMVCBRYYED-DOTOQJQBSA-N 447.561 1.409 0 1 IDAF biogenic C[n+]1ccc(N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)cc1 27523728 PDUYZADPPVNWNK-YLAKUSLOSA-O 441.533 1.296 0 1 IDAF Nc1ccccc1S(=O)(=O)N1C[C@@H](n2cc(F)c(=O)[nH]c2=O)OCc2ccccc21 29128509 QLJPYESANPLGEX-KRWDZBQOSA-N 432.433 1.182 0 1 IDAF O=S(=O)(Cc1ccccc1)N[C@@H]1CO[C@H]2[C@@H](n3nnnc3Oc3ccccc3)CO[C@@H]21 36363790 HAXWLCKLHFLBJK-HCXYKTFWSA-N 443.485 1.292 0 1 IDAF biogenic CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O 39834096 ILDJYIDXESUBOE-HSCHXYMDSA-N 445.564 1.267 0 1 IDAF biogenic OC[C@H]1O[C@H](n2cnc3c(N[C@H]4CCCC[C@H]4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49019209 CDSUVXRXKVQKEJ-DTIBVHTQSA-N 425.489 1.576 0 1 IDAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1 95675814 CAUJNQQMPJLGLW-ZCNNSNEGSA-N 430.480 2.000 0 1 IDAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C(C)C)nn3)O[C@@H]2CO)cc1 95677039 BQBXUVFZTSPBJE-IMFGXOCKSA-N 438.550 1.687 0 1 IDAF CNC[C@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95833216 RMLWFMNHJNJKSV-TWOQFEAHSA-N 447.557 1.927 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 95906248 HUPWIOGUXUSQPR-NRSPTQNISA-N 445.541 1.102 0 1 IDAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCc3nnnn3C3CC3)ccc1-2 209704370 HIRKBVDBBRQDGY-QGZVFWFLSA-N 436.472 1.925 0 1 IDAF Nc1ncnc(N2CCC(N)(CNC(=O)c3ccc(F)cc3F)CC2)c1Br 219032690 UPBPGFRUEIYHQV-UHFFFAOYSA-N 441.280 1.827 0 1 IDAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCNC[C@@H]3CO)cc2F)cn1 224689726 SQBQLGPTILENKN-OAHLLOKOSA-N 443.504 1.487 0 1 IDAF Nc1nc(O)c2cc(CCCc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)s3)[nH]c2n1 299824411 VLHCBXFJXATDOK-NSHDSACASA-N 433.446 1.140 0 1 IDAF C[C@@H]1[C@H]2C[C@@]3([C@H](C)C(=O)C[C@]3(O)[C@]13COC3=O)[C@@H](OC(=O)C=Cc1ccccc1)C(=O)O2 2356499709 IYGUFLRPYSIVFK-IQMUESFOSA-N 440.448 1.446 0 1 IDAF CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)NC(=O)[C@H](N2CCOCC2)S3)C1 20724124 PWGHTJHPLUBKHN-FOIQADDNSA-N 433.530 1.804 0 3 IDAF COC(=O)c1ccc2c(c1)nnn2-c1ccc(N2C[C@H](CNC(N)=S)OC2=O)cc1F 28524366 BLXWGHJCRZZSGE-LBPRGKRZSA-N 444.448 1.505 0 1 IDAF Cc1cccc2c1O[P@@](=O)(OC[C@@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@H]1O)OC2 40460589 DBYXXPDVBXGZQA-PAUUPAOQSA-N 428.309 1.366 0 1 IDAF COc1cc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)c2c(c1OC)O[C@@H](c1ccccc1)CC2=O 59778023 VPGZAAVNFQFLSM-PVLVBQNGSA-N 446.452 1.617 0 1 IDAF biogenic COc1cc(OC[C@H](O)CO)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1 95597031 JUOFKXYNMCCWAA-LLVKDONJSA-N 442.877 1.905 0 1 IDAF CNC[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95853966 FZIMPWDREOYZDI-VWKPWSFCSA-N 426.517 1.702 0 1 IDAF O=C(O)c1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1F 587184907 GOPFSSNFYRNMGP-UHFFFAOYSA-N 430.133 1.948 0 1 IDAF O=C(O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2)c1cccnc1 13436045 BHDLQEOXHBGVFT-SFHVURJKSA-N 425.489 1.606 0 1 IDAF CC[C@H](N[C@H](CC(C)C)C(=O)N[C@H]1CCCCNCCCCCNC1=O)P(=O)(O)O 26575940 RQNKISSEPZPZDA-RCCFBDPRSA-N 448.545 1.449 0 1 IDAF OC[C@@H]1O[C@@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)ncnc32)[C@@H](O)[C@@H]1O 28265131 TZYJXOMNJGXXGA-KKMBPYAXSA-N 445.479 1.662 0 1 IDAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2 95732464 YMXRISRBAYOBDY-MOLFVJAXSA-N 439.516 1.897 0 1 IDAF COCC(=O)N1CC2(C1)[C@H](c1ccc(-c3cccc(F)c3)cc1)[C@H](CO)N2C(=O)COC 95794103 GYMYVWYUEUGNPR-NZQKXSOJSA-N 442.487 1.653 0 1 IDAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 95889253 HADOMIFGGLYOPR-SUMDDJOVSA-N 433.505 1.568 0 1 IDAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)CN1CCCN(c4ccccc4)S1(=O)=O)[C@@H](C3)C2 101508879 NSYFXAYYJBCHBD-ACGSPADSSA-N 446.573 1.240 0 1 IDAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCN2CC[C@H](N(C)C)C2)nc1 199937000 SDJIALPIKLYWLZ-KRWDZBQOSA-N 435.598 1.671 0 1 IDAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1 587127722 BRAUKSLRERMCTD-UHFFFAOYSA-N 440.407 1.634 0 1 IDAF CN1CCN(c2ccc(-n3c4c(c5c3OC(=O)C5)CC(=O)O4)cc2Br)CC1 587937778 UYAZGRSWLGKAOX-UHFFFAOYSA-N 432.274 1.915 0 1 IDAF Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@@H](CCC(=O)N2CCC(O)CC2)N3C)cc1 2356824846 GZHLXWRYNGXWNI-LSWJPFSZSA-N 428.577 1.132 0 1 IDAF Cn1nnnc1SCCNC(=O)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 14978987 JYJKLWMTGPDRKW-CYBMUJFWSA-N 442.467 1.876 0 3 IDAF C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 15937368 OTGXKWXFCZWULK-ZDUSSCGKSA-N 430.461 1.343 0 3 IDAF O[C@@H]1[C@@H](CSc2ccccc2F)O[C@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@@H]1O 49014541 XFBWHONCPLPUJK-QIJSCBRFSA-N 447.492 1.578 0 1 IDAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C 82166069 JJNVUXVAAPJVBW-XLIONFOSSA-N 430.549 1.785 0 1 IDAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 82214400 ZNDARWZCFCIEEV-FWEXKWGOSA-N 443.544 1.885 0 1 IDAF O=C(O)CNC(=O)c1cc(I)cc(I)c1 84742082 BHUGHOFEJKBFRY-UHFFFAOYSA-N 430.967 1.710 0 1 IDAF in-man CCCNC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1ccccc1C 95755234 BZLQXHYFQNZSHZ-YHEJVBIMSA-N 445.541 1.035 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@H]1CO 95904072 CWPGOTLIMKEENE-FCEWJHQRSA-N 436.534 1.441 0 1 IDAF CCOc1ccccc1N1CCN([C@@H]2NC[C@@H]3C(=O)N(C4CCCC4)C(=O)N[C@H]3N2)CC1 618016492 XHWKNHVRODNKRB-UCNVEGJOSA-N 442.564 1.120 0 1 IDAF CCC(CC)O[C@@H]1C=C(C(=O)N[C@H](Cc2ccccc2)C(=O)O)C[C@H](N)[C@H]1NC(C)=O 1857766249 DBCCRFXQNPBNNK-DOIPELPJSA-N 431.533 1.534 0 1 IDAF Cc1cc(C(=O)N[C@H]2CCC[C@H](C(=O)N(C)Cc3cccnc3)CC(=O)N(C)C2)no1 2356301933 IDTHSWAYGOPNOF-ROUUACIJSA-N 427.505 1.784 0 1 IDAF Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccn2)c1=O 13493135 OWCMVQFLPIOYNL-UHFFFAOYSA-N 443.458 1.753 0 1 IDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNCCO 27981259 FQDACYMEFXKAFU-DEOSSOPVSA-N 435.480 1.204 0 1 IDAF C=CCO[C@@H]1C[C@@H]2C(=O)N3CC[C@@H](NC(=O)Nc4ccc(OC)cc4)C[C@@H]3C(=O)N2C1 33876403 DMUHUASLJSQIOE-NXWXRZEISA-N 428.489 1.362 0 1 IDAF biogenic Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O 49808662 YHRMUQQDTYBGQX-UHFFFAOYSA-N 433.924 1.458 0 1 IDAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 59735939 KIWXLHWYSZKGIL-GMXZXDKESA-N 430.409 1.422 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2CO)cc1 95906253 HUPWIOGUXUSQPR-CEWLAPEOSA-N 445.541 1.102 0 1 IDAF N[C@@H](CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12)[C@H]1CC=CCC1 169347149 FXKWLFHPGVRTKL-XYPVVTQSSA-N 442.541 1.436 0 1 IDAF CC(C)C[C@@H]1NC(=O)[C@H](C)NCCCCCCNC(=O)[C@H](Cc2ccccc2)NC1=O 1911583456 ABORYNLFDABNNU-JBACZVJFSA-N 430.593 1.913 0 1 IDAF CN(Cc1ccccc1)[C@@H]1[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H](CO)[C@@H]1O 2356643221 LIOVIZSJOAXEFB-HAGHYFMRSA-N 440.949 1.240 0 1 IDAF Cc1cccc2c1NC(=O)[C@@H](C(C)C)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O 786784 LYRMOZCBCAKKFO-NHCUHLMSSA-N 444.576 1.887 0 1 IDAF COC(=O)C1=C[C@@]23CCN[C@@](C(=O)OC)([C@@H]2CC1)N(C(=O)OC)c1c3ccc2c1OCO2 14589224 GNFYUVRTHDXQNH-RTOPAQNCSA-N 444.440 1.612 0 1 IDAF biogenic CC[C@H](C)[C@@H](NC(=O)Cc1c(C)c2ccc(OC)c(OC)c2oc1=O)C(=O)NCC(=O)O 15959741 FLABSHONISSMLL-BBATYDOGSA-N 448.472 1.393 0 1 IDAF biogenic C[C@H](C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1)N(C)C 28087020 QTZGKGSWZFDSDM-QGZVFWFLSA-N 449.621 1.869 0 1 IDAF O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccccc1Cl)C(=O)O)C(=O)O 40973380 HDDBVNPCLXYMKS-GJZGRUSLSA-N 443.884 1.670 0 1 IDAF Cc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)OCCOCCN2CCNCC2)co1 82070680 KBOUEPOAQXGNIK-QGZVFWFLSA-N 430.505 1.233 0 1 IDAF CCOC(=O)CN1CCN(c2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)CC1 82128842 GGCAZJSBMIDKJZ-AWEZNQCLSA-N 433.509 1.125 0 1 IDAF CC(C)(C)C[C@@H](O)C(=O)N1OCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 88385990 YPBWFYRRNJZKFU-JKSUJKDBSA-N 436.900 1.262 0 1 IDAF CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)NC1CCCC1)[C@@H]2CO 95798384 RORARJSETYGBCZ-YJMBLLCNSA-N 425.529 1.985 0 1 IDAF CCN1[C@H](C(=O)OC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@@H]21 95879534 SHAFCBUNTGUPMU-MMKMLUHNSA-N 439.512 1.374 0 1 IDAF O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5ccccc5Cl)nc-4c(O)n32)[C@@H](O)O1 101047795 AFVSWIIKNZNPMC-YRVVQQKDSA-N 428.832 1.646 0 1 IDAF CN1CCN(CCNc2nc(-c3ccccc3)nc3nc(N4CCN(C)CC4)cnc23)CC1 147628525 ICXDZUJPIJBAKI-UHFFFAOYSA-N 447.591 1.498 0 1 IDAF C[C@H]1O[C@@H]2OC(=O)[C@]3(C)CC4=C(CO)C5=C(CC(=O)[C@]4(C)[C@H](C1=O)[C@H]23)C(C)(C)OC(=O)C5 1772582785 JIEVZPUBUDASNE-YTHIZTJUSA-N 444.480 1.790 0 1 IDAF Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCO[C@@H](O)[C@@H]4O)c4ncccc43)cc2)n1 1857769762 DVPIZGHATJQUGE-BPUDTRNYSA-N 447.495 1.683 0 1 IDAF COc1cc(OC)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)Nc4ccccc4)[C@H]32)c1 2356316583 ZAHTUEQSBKUSNX-PXTPFGJHSA-N 443.525 1.516 0 1 IDAF O=C(N[C@@H]1CCN2C(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H]2C1)[C@@H](O)c1ccccc1 2356417445 BDHJZNOFQWYXAI-FYQPLNBISA-N 441.915 1.590 0 1 IDAF Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)c2cccs2)c(N)c1=O 13489220 PKBJUALJQNSPHR-UHFFFAOYSA-N 447.542 1.235 0 1 IDAF OCCCOc1nc(N2CCCCC2)c2nc(OCCCO)nc(N3CCCCC3)c2n1 13583374 LFINDQLBSRKVTQ-UHFFFAOYSA-N 446.552 1.923 0 1 IDAF O=C1NCCC[C@H]1NC(=O)[C@H]1CN(C(=O)c2cccs2)CCN1C(=O)C1CCCCC1 25434653 YRXOEEMGGNKMNZ-IAGOWNOFSA-N 446.573 1.376 0 1 IDAF biogenic Nc1nc(N)c2c(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cccc2n1 27856716 SEARGORSCMRXLF-OAHLLOKOSA-N 438.444 1.454 0 1 IDAF O=C(N[C@H](Cc1ccccc1)C(=O)CCC(=O)N1C[C@@H](O)C[C@H]1C(=O)O)c1ccccc1 28013715 BQHZBGXKRPTFPK-ZCNNSNEGSA-N 438.480 1.423 0 1 IDAF CC(C)[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCCCN1CCN(C)CC1 82082381 UEAZMUMEOPEKLX-GOSISDBHSA-N 433.578 1.911 0 1 IDAF O=C(NCC1CC1)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CC1 95880261 HRGWLTCJYQKHNR-VXSCBNMQSA-N 437.540 1.842 0 1 IDAF N[C@H](CC[P@](=O)(O)[C@@H](O)c1ccc(OCC(=O)O)c(OC(F)(F)F)c1)C(=O)O 149018449 NTRJZUQSNSIKLO-AMIZOPFISA-N 431.256 1.112 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NCc4ccc5c(c4)OCO5)nc23)N1 205029014 RFECKMPDNBBTPO-NSIKDUERSA-N 433.428 1.825 0 1 IDAF O=C1Nc2ccccc2C1=c1nc(O)c(=Cc2ccc(OCc3ccccc3)cn2)nc1O 299815701 PGCSTFGLXYCKJU-UHFFFAOYSA-N 438.443 1.842 0 1 IDAF NC(=O)c1cc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(C(F)(F)F)c1 299870188 VZDKMEUDDGIPDW-UHFFFAOYSA-N 438.410 1.330 0 1 IDAF CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O 1772597741 IRHYVDDJDDMRKD-QNEDUEMWSA-N 447.923 1.926 0 1 IDAF CC[C@@H]1[C@@H]2C(=O)N(C(=CC(=O)O)[C@@H]3C[C@H](C)C(=O)O3)CCC[C@H]2O[C@]12C=C(C)C(=O)O2 2356363201 JUYMQCOCANDESC-RUICDJNQSA-N 433.457 1.770 0 1 IDAF CC(C)C[C@H](N)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@H]3CCCN3C(=O)[C@H]21 2356609783 MYOPTJMMYAOHNG-WOZUAGRISA-N 440.544 1.500 0 1 IDAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)N[C@H](C)[P@](C)(=O)O 13733581 ATJFRSLOLWYGSV-QGTPRVQTSA-N 427.482 1.719 0 1 IDAF NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)/C=C/c2ccncc2)CC1 26276211 SATIYHPZCIYHKY-YJJPMGAVSA-N 434.496 1.115 0 1 IDAF O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 27549507 APUJAMNCEPFXAJ-UHFFFAOYSA-N 432.521 1.970 0 1 IDAF COc1cc(-n2c(=O)c3ccccc3n(CC(=O)N3CCCC3)c2=O)cc(OC)c1OC 34855319 QRAMTEVTPUIQKS-UHFFFAOYSA-N 439.468 1.801 0 1 IDAF COCCN(CCOC)[C@@H](CCS(C)(=O)=O)C(=O)Oc1c(OC)cc(C)cc1OC 40465481 DMHLYDXVULWWKK-INIZCTEOSA-N 447.550 1.316 0 1 IDAF OC[C@H]1O[C@H](n2cnc3c(N[C@@H](Cc4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49031310 AEAJKIGHDVMXEW-FTVAOMEISA-N 447.495 1.834 0 1 IDAF Cc1ccccc1-c1nc(C(=O)N(C)CC(=O)OCCOCCN2CCNCC2)co1 82073915 MSUKYUUNBLZVIP-UHFFFAOYSA-N 430.505 1.187 0 1 IDAF O=C(CN1CCC2(CCc3ccccc3C2=O)CC1)NCc1nc2c(c(=O)[nH]1)COCC2 145394431 KRCFQCQAEQOCJH-UHFFFAOYSA-N 436.512 1.370 0 1 IDAF COCCN1CCN([C@@H](CN2CCC(N3CCN(C)CC3)CC2)c2ccccc2)CC1 198330089 CRXHJJIAIQAMPB-VWLOTQADSA-N 429.653 1.704 0 1 IDAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCO[C@H](CO)C3)cc2F)cn1 224739261 WIAVZKNYRIVBJB-HNNXBMFYSA-N 444.488 1.914 0 1 IDAF Cn1nc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c(I)c1C(=O)O 587181577 VVWJRYSKNFNPJQ-UHFFFAOYSA-N 436.173 1.242 0 1 IDAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1 61902903 WPAJYSJZDHMDJA-LJQANCHMSA-N 428.507 1.421 0 3 IDAF COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(CCCO)cc2OC)cc(OC)c1O 14616738 MFTGHHCPUVBWFW-VQTJNVASSA-N 438.473 1.825 0 1 IDAF biogenic OC[C@@H]1O[C@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)ncnc32)[C@@H](O)[C@@H]1O 29388880 STBHGUDBFRVICM-BOWONNERSA-N 433.468 1.639 0 1 IDAF OC[C@H]1O[C@H](n2c(I)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 49124799 RPYKYJLSOYONBI-DBIOUOCHSA-N 445.040 1.559 0 1 IDAF C[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCN(CCN)CCO 82083061 POWCPHDFIZJFKT-MRXNPFEDSA-N 440.500 1.409 0 1 IDAF CC(C)CCNc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@@H](c1ccccc1)CN2 82209370 GIFPKCKUVAUPBS-LJQANCHMSA-N 427.549 1.815 0 1 IDAF CC(C)(NC(=O)c1nc(-c2cccc(NS(C)(=O)=O)c2)cnc1N)C1CCNCC1 84635302 DYSVGQQEBPIUCW-UHFFFAOYSA-N 432.550 1.605 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)C 95862244 RQLRNTOIXIWHNU-QINHECLXSA-N 433.549 1.833 0 1 IDAF CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1 95900401 FIBNIYVZMCRVDE-NZIIXAFUSA-N 446.525 1.960 0 1 IDAF COc1ccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)c4cnccn4)[C@H](CO)O3)nn2)cc1 95906848 MSNUEHBAXXDRLU-OPYAIIAOSA-N 438.488 1.472 0 1 IDAF C[C@@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(F)F)c1 96172702 YADJORSXYQQAFV-AWEZNQCLSA-N 446.472 1.763 0 1 IDAF C[C@]12C[C@@H](O)[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 255275833 WHVSTINJJCCIPI-SHNOZRFMSA-N 434.529 1.300 0 1 IDAF O=C(O)COCC(=O)N[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]12 2356490642 QDRUMOXNYVOYNM-SIKLNZKXSA-N 449.463 1.610 0 1 IDAF CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccc3)O[C@H](CO)[C@H]1O2 61922810 WOQKOFDJVRNJKU-ZLLBNUPZSA-N 446.525 1.759 0 3 IDAF O=S1(=O)C[C@@H](N2CCSCC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1 96020837 CXHOITHMRXWVRA-KRWDZBQOSA-N 427.983 1.543 0 3 IDAF CC(C)C[C@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@H]1O 13819126 WIYBIQZLIVGWQF-IUKKYPGJSA-N 428.485 1.890 0 1 IDAF CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCS(=O)(=O)C1 14947818 SCNYUSHJIIGMAU-OALUTQOASA-N 433.505 1.206 0 1 IDAF CC(C)(C)OC(=O)/C=C/C1=C(C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1 27984247 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CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)[C@H](O)[C@](C)(O)[C@@H](O)[C@@H](C)C(=O)OC1(C)C 2356402844 SARSXWQMUBQWIQ-QQBUICRZSA-N 444.565 1.866 0 1 IDAF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](C=CC[C@H](C)[C@H](O)[C@@H](C)O)[C@H]1O 2356455119 HOIPGQDLLAWNHD-QBIFXKPKSA-N 429.557 1.726 0 1 IDAF CO[C@@H]1C(=O)C[C@]23C[C@@H](CC(C)=O)N(C)[C@@]24C[C@@H](O[C@]14OC)c1cc2c(cc13)OCO2 2356615063 SOMHCTSZFQAYCX-LIIYFGEWSA-N 429.469 1.881 0 1 IDAF CN1CCN(C(=O)c2ccc(S(=O)(=O)N3C(=O)CN(c4ccccc4)C3=O)cc2)CC1 13763610 UCEDOYMXRBWHTD-UHFFFAOYSA-N 442.497 1.232 0 1 IDAF COc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1F 28572489 YSCIZVGFBZHDGZ-MIUGBVLSSA-N 433.432 1.085 0 1 IDAF O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(CCc2ccccc2)CC1 28705204 RIFIGYHDVBCEIK-UHFFFAOYSA-N 438.553 1.900 0 1 IDAF CNC[C@@H]1Oc2c(NC(=O)c3cc(C)nn3C)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95854663 CUHCRJBWGWCHGB-WTANOLMUSA-N 429.521 1.420 0 1 IDAF 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COC(=O)[C@@]12O[C@@](C)([C@H](CC(=O)OC(C)(C)C)C1=O)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 254169910 YKSHORCXQHQFSI-UQWOFENZSA-N 443.452 1.424 0 1 IDAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(Br)cc(F)c3[nH]2)c1 586934898 AGKZDJSFJOAPFM-UHFFFAOYSA-N 427.255 1.895 0 1 IDAF CCN1C[C@@]2(C)CC[C@H](O)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(OC(C)=O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O 2356316881 YQEDSXQFHNWRHH-DGVBQIKDSA-N 449.588 1.446 0 1 IDAF CC(C)NC(=O)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356573900 DYJKWZPGZKXMSS-MJCUULBUSA-N 427.593 1.685 0 1 IDAF CN1CCC(N2CC[C@@H]3[C@@H]2C(=O)NC[C@@H](CCC(=O)NCc2cccs2)N3C)CC1 2356852008 QMDCCGLIRJLFOM-YFVAEKQCSA-N 433.622 1.112 0 1 IDAF CNCCNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(COC)C(C(=O)O)=C3C1 2356854961 QXTJEVWYWKVACH-LHRGIAPCSA-N 434.581 1.411 0 1 IDAF C[C@@H]1CCC[C@H](NC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)[C@@H]1C 4102114 UPTOPFRVQHSYLM-LMMKCTJWSA-N 443.610 1.723 0 3 IDAF CC(C)C[C@H](NC(=O)[C@H]1Cc2ccccc2N1)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O 13586357 MIDNGXIGHQSQBS-QLFBSQMISA-N 425.432 1.348 0 1 IDAF N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(N)cc4c3)C2=O)c1 13800251 FVWQYYWQCOZOPD-FQEVSTJZSA-N 437.525 1.785 0 1 IDAF COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC/C=C/CN 13826979 WZVDBAOLZKWWOC-BLHCBFLLSA-N 441.488 1.052 0 1 IDAF COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCCCN4CCN(C)CC4)C3)n2)cc1 20924060 CHFWGXXXFKGIBC-LJQANCHMSA-N 442.564 1.715 0 1 IDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nccc2ccccc12)C(C)C 64512138 UQGNXMYJQXQLFG-SNRMKQJTSA-N 425.533 1.913 0 1 IDAF CCNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)c(Br)c32)N1 70460174 HPLUVJXDBWSYGQ-YVMONPNESA-N 431.088 1.480 0 1 IDAF COC(=O)c1ccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)[C@H](C)CN3)cc1 82211601 SXSYUUWVOBZNAM-CQSZACIVSA-N 441.488 1.018 0 1 IDAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)S(=O)(=O)CC3)cc1 84712381 BVSJXRHPGPVNHX-CYBMUJFWSA-N 431.518 1.840 0 1 IDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCc2cn(nn2)CCCC1=O 95846535 QXBLKCOAOVMUQM-LQWHRVPQSA-N 430.553 1.330 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C 95861870 GFYKHFIYTSXVMY-XGHQBKJUSA-N 434.581 1.749 0 1 IDAF CC(C)=CCn1c(O[C@@H](C)CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C 96916206 HUFARPYCFLOJNO-HNNXBMFYSA-N 425.489 1.472 0 1 IDAF COCCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)cn1 113656889 SBZDOFNVPNDDLA-IBGZPJMESA-N 439.394 1.741 0 1 IDAF COc1ccc(C(=O)N2C[C@H]3CN(c4cc(N(C)C)ncn4)C[C@@H]3C2)c(-n2nccn2)c1 167192670 VDRDHAQEEYXBBP-HZPDHXFCSA-N 434.504 1.340 0 1 IDAF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](C=CC[C@H](C)[C@H](O)[C@@H](C)O)[C@@H]1O 2356455118 HOIPGQDLLAWNHD-OMKYMOEUSA-N 429.557 1.726 0 1 IDAF CCN1C[C@@]2(C)CC[C@H](O)[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]2O)[C@@H]14 2356532491 MZXUDTSYASXIOP-GRMYBBTHSA-N 435.561 1.010 0 1 IDAF CC=CC(=O)O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2OC(=O)C[C@@H](C)O)[C@H]3C1)OCO5 2356874976 ZXRUSPXXLGLYOT-ADXJSGKISA-N 441.480 1.981 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccccc1 61946374 AYVSZOBZIZEFEA-KNKQGSTJSA-N 429.565 1.935 0 3 IDAF C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O 13515304 MUOHJTRCBBDUOW-QMKGSLKSSA-N 448.512 1.175 0 1 IDAF endogenous,world Cc1c(C(=O)NCCCN2CCOCC2)oc2ccc(S(=O)(=O)N3CCCC3)cc12 20115847 XWZXLLKKISECTR-UHFFFAOYSA-N 435.546 1.978 0 1 IDAF Cc1c(C(=O)N2CCN(C)CC2)sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c12 20756294 QJGMTCLATCZRSB-AWEZNQCLSA-N 431.562 1.555 0 1 IDAF CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)Nc1c(C)ccc2ncccc12 64653767 RJOFMOVKRIZIEQ-IEZWGBDMSA-N 425.533 1.975 0 1 IDAF C[S@](=O)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101037077 YCLJKKUWGCARJC-MUUNZHRXSA-N 431.495 1.647 0 1 IDAF CCCNc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 142394444 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118359282 BHBAMVLIFUDMOO-UHFFFAOYSA-N 435.410 1.840 0 1 IDAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O 238734733 WODFZXPEUFAPMM-RAXMAOGLSA-N 446.408 1.086 0 1 IDAF COCc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@H](C)O[C@@H](C)CN31 299835062 LOKRLVDIXVYVSI-BEPCFFQHSA-N 432.408 1.004 0 1 IDAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CNCc4ccco4)[C@H]3[C@H](O)[C@H]12 299885720 VWZKFYOLHAYPQG-WXNWULEQSA-N 449.500 1.427 0 1 IDAF CSc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1 6745589 GJPMFWJSNJAODK-MIUGBVLSSA-N 431.510 1.659 0 1 IDAF Cc1c(NC(=O)N[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c(=O)n(-c2ccccc2)n1C 8016599 YRFMEBFPGYEBAL-YONAWACDSA-N 435.484 1.759 0 1 IDAF CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)N(CCN(C)C)CC[C@H]3C2)cc1 15673012 AJMJDKVOZSJVKB-ROUUACIJSA-N 436.578 1.456 0 1 IDAF biogenic O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(=O)O)C(=O)O 40974972 YHGIYVVZAPBHCX-KBPBESRZSA-N 438.437 1.049 0 1 IDAF CS(=O)(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1 49784522 KWQYFYUCSMMMCY-VQTJNVASSA-N 439.553 1.694 0 1 IDAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95892332 SHGSXOPALMRSQH-IMFGXOCKSA-N 446.500 1.995 0 1 IDAF O=C(CC1CC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO 95906674 FUGUPZYYJLVMMY-SZMVWBNQSA-N 430.954 1.833 0 1 IDAF CC(C)[C@H](O)C(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1 220992309 NBMNINPLEKZKBH-KRWDZBQOSA-N 443.483 1.508 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Br)c(F)c2[nH]1 587218752 IKFASIYJXRHJIO-IONNQARKSA-N 431.218 1.289 0 1 IDAF COC(=O)[C@@H]1C[C@@]2(c3cccc(OC)c31)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963199626 CMAWWRIQAVIVFI-GTGQJIGHSA-N 436.468 1.080 0 1 IDAF Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4C[C@H](O)OC[C@@H]4O)c4ncccc43)cc2)n1 1857643164 BKKAXYGBHIUTBW-ILWGZMRPSA-N 447.495 1.683 0 1 IDAF CC(=O)N1CCC(N[C@@H]2C[C@H](O)[C@H](CO)[C@@H]2Cc2ccnc(-c3ccccc3F)n2)CC1 2356289780 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Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)O 13765443 TUXLEAJGNKFQRS-RVHYNSKXSA-N 439.512 1.422 0 1 IDAF CC(C)C[C@H](NC(=O)[C@H](C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819326 HHHCHMWEUVMQER-BCJZVPSXSA-N 427.501 1.921 0 1 IDAF CC[C@]1(O)CCc2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O 14686640 KNIAXJGXAWPJDT-AOMKIAJQSA-N 428.393 1.628 0 1 IDAF biogenic CN1C(=O)[C@](O)(Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12 14765799 KDCUAPBLIKCUCK-XMSQKQJNSA-N 438.440 1.555 0 1 IDAF biogenic c1ccc(CN[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3cncn3)cc2)cc1 25411346 MXYCJXXSVOHUIA-ANULTFPQSA-N 446.471 1.543 0 1 IDAF biogenic COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1cccnc1)N(C)[C@H]2c1cccnc1 58655335 UVQUONDMOVVIJI-HTUUBCJYSA-N 438.484 1.038 0 1 IDAF CNC(=N)N[C@H](CCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1)CC[n+]1cc[nH]c1 85627082 AOMABGQZOFHSSW-GOSISDBHSA-O 444.556 1.850 0 1 IDAF biogenic,in-vitro 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FEBJVUUEYIIURT-MJBXVCDLSA-N 436.513 1.236 0 1 IDAF COc1c(C)cccc1Cc1cc2c(cc1Cl)CO[C@]21O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 45245471 RDCMVCPERPVNTD-XZAAFUHCSA-N 436.888 1.405 0 1 IDAF COc1ccc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1 84712373 QNLHXKRFGWUNLX-MJCUULBUSA-N 435.860 1.471 0 1 IDAF COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)O[C@@H](C3CCCC3)[C@H](O)[C@H]2OC(C)=O)ccc1O 85595432 JTKYBIJTBZOIIA-IKSHTFFSSA-N 436.457 1.526 0 1 IDAF biogenic,in-vitro O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccncn1 95887119 NYVFUIYOPYIRRS-KJJMTIBFSA-N 444.507 1.432 0 1 IDAF CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@@H]3[C@H](CO)O2)CC1 95901973 SOARVSRWKWCBLL-FTJYFCJYSA-N 443.544 1.584 0 1 IDAF COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]3C2)n1 116828190 GGOWMOYRLLGQCT-ZIAGYGMSSA-N 439.451 1.422 0 1 IDAF O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 169294458 KFLFJDFLCLHVQZ-ONTAFBOESA-N 438.505 1.986 0 1 IDAF CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCOCCO)c2cnccc12 206805911 LQPNESYHCCMBLU-UHFFFAOYSA-N 449.920 1.895 0 1 IDAF O=C(c1ncccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2 473179567 SPSIEMABRAKHND-AVGNSLFASA-N 430.394 1.751 0 1 IDAF O=C1COc2cc3[nH]c(Cn4cc(I)c(C(=O)O)n4)nc3cc2N1 587185844 PDFPOSKTMKHOIM-UHFFFAOYSA-N 439.169 1.441 0 1 IDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(S(N)(=O)=O)cc12 587841185 QJPUJVHSQGZRNS-WNWIJWBNSA-N 440.294 1.966 0 1 IDAF NS(=O)(=O)NCCNc1nonc1[C@@H](N=O)Nc1ccc(F)c(Br)c1 957636627 ILXMXVFOSIVPSY-LLVKDONJSA-N 438.239 1.053 0 1 IDAF CCC(CC)O[C@@H]1C=C(C(=O)N[C@H](C[C@@H](C)CC)C(=O)OC)C[C@H](N)[C@H]1NC(C)=O 1857655308 MKZIYISMXBEIPF-NIOVVQFOSA-N 425.570 1.816 0 1 IDAF Cc1c(O)ccc(O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)c1C 2356329564 HJSVKCKJGOVSJG-ZADIZFFCSA-N 446.452 1.158 0 1 IDAF COc1c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O 2356509836 CCNUKPORZXBKQS-MRYFEZQNSA-N 446.408 1.086 0 1 IDAF 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426.517 1.979 0 1 IDAF O=C(O)CC[C@H](NC(=O)c1ccc(OCc2ccc3nc[nH]c(=O)c3c2)cc1)C(=O)O 27995767 SBHZEAREFBGFNL-KRWDZBQOSA-N 425.397 1.550 0 1 IDAF Cn1c(=O)c2c(nc3n2CCCN3CCOC(=O)Nc2ccc(Cl)cc2)n(C)c1=O 28872493 RZHPVCDKKAUHOF-UHFFFAOYSA-N 432.868 1.546 0 1 IDAF COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3sc(=O)n(C)c3C)n2)cc1 58633057 WQZVTNFUNLTGDW-UHFFFAOYSA-N 435.531 1.881 0 1 IDAF in-vitro COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)N[C@H]3CCCCNC3=O)cs2)c1 82085651 ATJUFLIIIOXFQF-INIZCTEOSA-N 446.529 1.684 0 1 IDAF CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1[C@@H](C(=O)NC1CCC1)[C@@H]2CO 95880542 BNKZHDPXUDFYAX-GFRNBQLOSA-N 439.487 1.833 0 1 IDAF Cn1nnnc1-c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1 96907364 QUNMZDNKCKOZJZ-WMZOPIPTSA-N 431.416 1.317 0 1 IDAF CC(C)=CCn1c(OCCCN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C 96916207 ITHQENRKHDAWNK-UHFFFAOYSA-N 425.489 1.473 0 1 IDAF CCCNC(=O)c1ccc(C/N=c2/c(N3CCC(C(=O)OCC)CC3)c(O)c2=O)cc1 101482436 YBTDZPLKNYJHDR-BWAHOGKJSA-N 427.501 1.648 0 1 IDAF COc1ccc(Nc2ncc(CN3CCn4ncnc4C3)cc2-c2nc(C)nc(N)n2)cn1 113236324 HKTMUNBCYWINNX-UHFFFAOYSA-N 445.491 1.579 0 1 IDAF NC(=O)c1ccc(N2CC[C@@](N)(CNC(=O)c3ccc(F)cc3F)C2)c2cncnc12 143636460 NZAWLBVAVFERGX-OAQYLSRUSA-N 426.427 1.345 0 1 IDAF COc1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(C4CCC(F)(F)CC4)C3)C2=O)cc1 2356290051 IANSWCYNPHTIMA-HKUYNNGSSA-N 449.498 1.632 0 1 IDAF CC[C@H](C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCCCC3)c2c1=O 2494384 QPPRUXVPBQQUTP-LBPRGKRZSA-N 426.564 1.856 0 3 IDAF CC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 61921588 IKPQYBPLUXLCKD-HWWQOWPSSA-N 449.367 1.696 0 3 IDAF Nc1nc2c(ncn2CCN2CCN(c3nccs3)CC2)c2nc(-c3ccco3)nn12 28877545 HMJRGPIJKOXUBT-UHFFFAOYSA-N 436.505 1.595 0 1 IDAF Nn1c(CS(=O)(=O)c2c[nH]cc2S(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S 43010775 ZEQTYXZTFVRFHI-UHFFFAOYSA-N 433.924 1.443 0 1 IDAF CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4ccc(Cl)cc43)cc1C2 45496250 YPTBJCITJWKJGT-OAQYLSRUSA-N 439.859 1.641 0 1 IDAF 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C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccncc1 95847338 QXBLKCOAOVMUQM-DBXWQHBBSA-N 430.553 1.330 0 1 IDAF CCC(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N(C)C 95881558 OMUHXYIQFYOIMG-SGLNWRHMSA-N 427.476 1.643 0 1 IDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccncc2)O1)NCc1ccncc1 95885723 FIQBPAVSMAZNFW-CLAROIROSA-N 426.517 1.292 0 1 IDAF Cc1[nH]c(/C=C2\NC(=O)C(CCC(=O)O)=C2CC(=O)O)c(CCC(=O)O)c1CC(=O)O 98207932 MBSNQHZDABRTAT-NVNXTCNLSA-N 434.401 1.074 0 1 IDAF in-vitro C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)C2CCOCC2)[C@@H](C(=O)NCCC)[C@@H]1CO 100142290 HKQGSALLVNUBER-AUXYPLKTSA-N 443.544 1.324 0 1 IDAF COc1ccc(CNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC 103261995 LPEYLMKSBVROIS-UHFFFAOYSA-N 449.485 1.513 0 1 IDAF CC(C)NC(=O)[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169694439 OHAFATRCBNGKAV-WOWNOXRQSA-N 426.513 1.276 0 1 IDAF COc1cccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)c1 208049073 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CCC[C@@]1(C(=O)OC)N[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 169330421 YITHMDNOIAFBJL-DBHNTLKXSA-N 434.489 1.690 0 1 IDAF CCN1C[C@]2(C)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]1O)[C@@H](OC)[C@@H]42 255284542 YJGCDYZVPDJIII-DIZROUMASA-N 449.588 1.664 0 1 IDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586936731 ACPCEQOFQHOYSP-SSDOTTSWSA-N 428.268 1.797 0 1 IDAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 2356866006 VLWLUTAOORYOKQ-MAWXOUIWSA-N 448.424 1.131 0 1 IDAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@@H](C)C(=O)O)C(=O)[C@]31C 15958862 GMQOHLUOROULGX-FLCAKIMKSA-N 428.445 1.190 0 1 IDAF biogenic OC[C@H]1O[C@H](n2cnc3c(N[C@@H]4CCCC[C@H]4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49019213 CDSUVXRXKVQKEJ-AHPXDZTLSA-N 425.489 1.576 0 1 IDAF COc1ccc(CN(c2nnc(S(N)(=O)=O)s2)S(=O)(=O)c2ccccc2)cc1 71294454 MOHPXWHTLHNUDY-UHFFFAOYSA-N 440.528 1.590 0 1 IDAF 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FC(F)(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 73140977 NVPKUIUTJKOCPO-UHFFFAOYSA-N 435.410 1.903 0 1 IDAF C[C@H]1CNc2c(NCc3cc4ccccc4o3)c(=O)n(CCN3CCOCC3)c(=O)n21 82210961 RUQVBVVOCPVCEH-HNNXBMFYSA-N 425.489 1.687 0 1 IDAF COc1ccc(CNC(=O)C[C@H]2C=C[C@@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)cc1 95907000 MGVQPCDUKFLMMS-NJYVYQBISA-N 428.460 1.955 0 1 IDAF O=C(C[C@H]1C=C[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(F)cc1 95907083 GSUHFEPNJRGKGJ-LVCYWYKZSA-N 442.443 1.675 0 1 IDAF CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1 96286169 HRZSKNKQKNTTHI-OHLDOZIISA-N 438.904 1.853 0 1 IDAF CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(C)C 169320106 DIUGDQXNOWZQGT-QIJZPMMNSA-N 442.645 1.555 0 1 IDAF CC(=O)CC(=O)NCCNC(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570497 IZNSKJSQGCQDEM-OFNKIYASSA-N 440.452 1.714 0 1 IDAF Cc1cc2c(cc1O)[C@]1(N[C@H](C(=O)O)C2)[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 963490496 KGPGGSXWCDAALK-VTIPYYPQSA-N 435.473 1.523 0 1 IDAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCN4)C[C@@H]3C)nc2c(F)c1OC 1772581624 XETFKQRNAPNRLF-STQMWFEESA-N 432.500 1.548 0 1 IDAF COC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccc(OCCN2CCOCC2)cc1 1911581869 LGKRRXWJWOLXAM-HXUWFJFHSA-N 426.469 1.971 0 1 IDAF C[C@H](NC(=O)CC[P@](=O)(O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)O 2356702566 KAMXRWJWBTXUNF-WMLDXEAASA-N 443.437 1.618 0 1 IDAF CO[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@]3(C)[C@H](C[C@H]4[C@@H](C)C[C@@H](O)C(=O)[C@]42C)OC(=O)C[C@]3(O)[C@@H]1C 2356752128 FPWKUSDUEHCAJW-DWLONPFJSA-N 438.517 1.248 0 1 IDAF COc1cc2nc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc(N)c2cc1OC 25963226 RYVAEGMROPOPOW-UHFFFAOYSA-N 435.531 1.802 0 1 IDAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccncn1 95675716 MOYKFZGAGJCWIL-QGPMSJSTSA-N 433.415 1.267 0 1 IDAF COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95892337 SHGSXOPALMRSQH-YVWKXTFCSA-N 446.500 1.995 0 1 IDAF COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1 95900264 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CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@@H](C=C2[C@H](O)[C@H](OC)[C@H]5C[C@@H]3[C@H]2[C@H]5O)O[C@@H]14 2356424673 RXWPDIDWONSWKJ-JZEWQBNZSA-N 435.561 1.034 0 1 IDAF O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1 4101808 ZEFCXZTZKGTZAE-UHFFFAOYSA-N 429.498 1.725 0 3 IDAF CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1cccc2nsnc12 8680471 XEERWURTYJPWSU-UHFFFAOYSA-N 432.531 1.056 0 3 IDAF CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C)cc1 61949101 FBFQJLKOBRADJG-SBZFUYPRSA-N 445.519 1.894 0 3 IDAF CC1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)c3ccc(F)c(Cl)c3)[C@@H](O)[C@H]2O)CC1 8643495 NKLHSABQDFSKQT-OGWHTMIXSA-N 428.888 1.347 0 1 IDAF biogenic Nc1nc(N2CCN3C[C@H](COc4ccccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585836 XSSSZWNOKWNALH-CVEARBPZSA-N 447.503 1.736 0 1 IDAF O=C(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccccc1F 95908186 RDGNRWNQTDLRBG-ATZDWAIDSA-N 432.496 1.907 0 1 IDAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C2=CC(=O)OC2)C3=O)ccc2c1COC2=O 142004207 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COc1cc(CCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc(OC)c1O 38143398 QZEKGLHOUATLIJ-UHFFFAOYSA-N 436.442 1.875 0 1 IDAF COCCOC(=O)N1C[C@@H]2c3cn[nH]c3C[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 45256369 PXHQLWSMGMBSLP-CXAGYDPISA-N 440.909 1.818 0 1 IDAF N[C@@H](CC(=O)N1CCN(Cn2nnc3ccccc32)C(=O)C1)Cc1cc(F)c(F)cc1F 71335044 CUNRIPAQGSEDEQ-CQSZACIVSA-N 446.433 1.437 0 1 IDAF Cc1ccc(-c2nc(C(=O)N[C@@H](C(=O)OCCN(CCN)CCO)C(C)C)co2)cc1 82069965 LGZPQASKFJJREG-LJQANCHMSA-N 432.521 1.201 0 1 IDAF COc1c2c(cc3occ(-c4ccccc4O[C@@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)c(=O)c13)OCO2 85961364 BKTIRNZJQRNCKX-AQOOFVMMSA-N 444.392 1.015 0 1 IDAF in-man CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N1Cc1cocn1 95866960 FSEOLNCVSJNCQV-MPJJRAAHSA-N 449.511 1.588 0 1 IDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1CCC1 95884725 LSLACQNLROYRKW-IKVWTGGYSA-N 446.500 1.224 0 1 IDAF CCOC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 149033284 PHISPOWIFNEIKF-UHFFFAOYSA-N 443.479 1.772 0 1 IDAF NC(=O)[C@@H](NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccc(F)cc1 207393094 SVQRAXYBMUCBHM-HNNXBMFYSA-N 435.406 1.816 0 1 IDAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(Cl)ccnc4[nH]3)CC2)CC1 586954926 BETGKNXEHTUOSO-UHFFFAOYSA-N 440.957 1.924 0 1 IDAF O=C(Cc1ccccc1)NCCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587228204 IUZNRNZXHCGQDB-UHFFFAOYSA-N 435.528 1.214 0 1 IDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)(c2cc(S(N)(=O)=O)cn2C)N1 587840814 MRXQRQQLDSCZFR-BCTVWOGZSA-N 446.298 1.437 0 1 IDAF CNCCNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(COC)C(C(=O)O)=C3C1 2356430594 WESSJJLYGLHJPD-ZDJBCULESA-N 432.565 1.535 0 1 IDAF C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 777307 FKPFBXHQBMEOAJ-DYESRHJHSA-N 442.560 1.867 0 1 IDAF CCCC[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 14853732 RQVHZRRXZBBXMY-FALBREPDSA-N 436.461 1.103 0 1 IDAF biogenic CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4C[C@H]4c4ccccn4)c3c2F)CC1 29253328 IYWKETRMPNHRCE-FQSKIORSSA-N 441.438 1.818 0 1 IDAF O=c1c(-c2ccc(OS(=O)(=O)O)cc2)coc2cc(OS(=O)(=O)O)cc(O)c12 31708224 OIWNCXQGSYSVIR-UHFFFAOYSA-N 430.368 1.529 0 1 IDAF in-vitro CCCCCC[C@@H]1CN[C@@H]2C=C/C(=C/C=C/C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@]23O[C@H]13 33984908 GUSMHFARJHQRFN-HIECPJJISA-N 431.533 1.570 0 1 IDAF in-vitro CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](O)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3O 38562466 CMSNKLSCKFKAGB-HPYSGJSDSA-N 448.512 1.594 0 1 IDAF biogenic,in-vitro COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)c3cnccn3)[C@H](CO)O2)nn1 95678395 WCJFLIIYNCSVNP-CEQIKUNHSA-N 438.488 1.472 0 1 IDAF CCN1[C@H](C(=O)N2CCN(C)CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95881018 ODTGZRPHEOODGL-RLBLXZPPSA-N 436.556 1.273 0 1 IDAF C[C@@]1(c2cc(NC(=O)[C@H]3CCCO3)ccc2F)CS(=O)(=O)[C@]2(CCOC2)C(=N)N1 147246872 PEBRPLPTHGHLKZ-MNEFBYGVSA-N 425.482 1.313 0 1 IDAF CCCCN(C(=O)CN(C1CC1)[C@H](C)c1ccccn1)[C@H]1C(=O)NC(=O)N(CCC)[C@@H]1N 618015447 JPZOFGPXVFKUOQ-HBGVWJBISA-N 444.580 1.851 0 1 IDAF CN(C(C)(C)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)S(=O)(=O)c1ccccc1 653790945 KLRKSKKECXIPRC-NUMKHXBCSA-N 433.574 1.882 0 1 IDAF CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(Cl)cc1 61947163 ZOBWZKAALGUBOS-IGMJJTELSA-N 436.896 1.328 0 3 IDAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(S(C)(=O)=O)C[C@@H]2C(=O)N3)c(OC)c1 4235992 JEVHJPNCRBVYRR-GOSISDBHSA-N 445.497 1.409 0 1 IDAF biogenic CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3snnc3C)CO[C@H]12 45324751 CBEAWKFVMJWEPB-ZJIFWQFVSA-N 434.426 1.320 0 1 IDAF COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)ccc1O 85964371 CLAWMDIRFKUSBX-NSXARCLJSA-O 447.416 1.713 0 1 IDAF in-man CCC(=O)N1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO 95880332 MSZPRPHLYJOCHG-LMQGHGSNSA-N 427.476 1.643 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Cc2ccccc2)O1)NC1CCCC1 95884736 LCEHHOVSJWFFSX-YUMYIRISSA-N 430.545 1.814 0 1 IDAF CC(=O)N[C@@H](C(=O)N1CCC=C1[PH](O)(O)C[C@H](Cc1ccccc1)C(=O)O)C(C)C 169685952 FPTZGKJSAPYPLJ-PKOBYXMFSA-N 438.461 1.729 0 1 IDAF Cc1cc(N2C[C@H]3CCN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]32)nc(N(C)C)n1 169701390 ICTFOQORRSBYLJ-QAPCUYQASA-N 436.495 1.922 0 1 IDAF C[C@H](O)[C@@H](CO)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704248 IXPTZPMMOJWPBZ-JBBXEZCESA-N 431.443 1.821 0 1 IDAF Cc1cccc(-c2nc3ncnc(N[C@H]4C[C@H](O)[C@H](COS(N)(=O)=O)C4)c3[nH]2)c1C 200761969 VXHWMPLQEJVRGG-GUTXKFCHSA-N 432.506 1.408 0 1 IDAF CN1C(=O)[C@H](Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c2ccccc21 205044553 SUZYWGSEEIWQNM-JEMSNHSXSA-N 445.443 1.009 0 1 IDAF NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccoc3)cn2CCN2CCC2)CC1 218785497 AQWOGQIBQPRDAX-UHFFFAOYSA-N 436.520 1.704 0 1 IDAF N=C(N)c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1 1535941 FINAFPJJYGQIBR-HNNXBMFYSA-N 426.429 1.750 0 1 IDAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nnn[nH]3)ccc(F)c12 3648851 OCZHCKMBUCJQDE-UHFFFAOYSA-N 447.430 1.654 0 1 IDAF O=C(N[C@@H](Cc1ccccc1)C(=O)C[C@H](O)C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1 26667370 VAVYJSRDDSMKKO-ZJOUEHCJSA-N 438.480 1.423 0 1 IDAF CCC(=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 27984203 UVIOAKNWFGGRCJ-IVVKXPRSSA-N 426.550 1.129 0 1 IDAF O[C@@H]1[C@@H](CSc2cccc(F)c2)O[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O 34299257 HYSLMPVDMNYCFX-HQAMDYDRSA-N 447.492 1.578 0 1 IDAF C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(OC(F)(F)F)cc3)CN21 35442304 PNGRMXXGOQWJHQ-JZXOWHBKSA-N 438.450 1.146 0 1 IDAF biogenic Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2C 42923170 VOVVNUWMTFITFY-XMMPIXPASA-N 447.495 1.615 0 1 IDAF COC[C@@]1(C)O[C@](C)(n2c(Br)nc3c(=O)[nH]c(N)nc32)C(C)(C)[C@]1(C)O 95535476 CUKDYYABEINYON-PMPSAXMXSA-N 430.303 1.350 0 1 IDAF O=C1[C@@H]2[C@H]([C@@H]3CC[C@@H]2[C@H]2C[C@@H]23)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 100668030 GWEHWQYNZHXNCX-YRYYUTHUSA-N 445.589 1.212 0 1 IDAF 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CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@]1(O)CC[C@]1(C)[C@H](C)C[C@H](O)[C@]2(C)C(C(=O)O)=CCC[C@@H]21 2356407694 IBPGRFDNOYHBQJ-HWTGFEQVSA-N 428.522 1.668 0 1 IDAF CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2C(C)=C(C)[C@H](O)[C@@H]3C=C(C)CC[C@@H](O)[C@H]1O 2356510954 SEJALNVFDONJGO-NBMXMDFTSA-N 449.588 1.897 0 1 IDAF OC[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@H](n2cnc3c(N4CCOCC4)ncnc32)O1 61908966 ZTKUQPOEKCVECL-ZWKOTPCHSA-N 444.923 1.708 0 3 IDAF O=c1cc(-c2cccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2c1ccc1occc12 59729644 DJCDSGSDGQRCIB-UKPGDCENSA-N 440.404 1.385 0 1 IDAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCN(CCN)CCO)co2)cc1 82072699 UYCABPCRFFDHKJ-LJQANCHMSA-N 430.505 1.051 0 1 IDAF COCC(=O)NCC1CCN(c2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)CC1 82119383 VQNAEGJIQWBONA-AWEZNQCLSA-N 447.536 1.419 0 1 IDAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C 82235349 MWRWQQUTCVOEHD-JXFKEZNVSA-N 430.549 1.723 0 1 IDAF CC(C)OC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C 95810286 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Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(COC4)C3)n2)cc1OC(F)F 653773216 YYRNBHAIXRCPNW-KBPBESRZSA-N 446.458 1.926 0 1 IDAF CC(C)CCc1ccc2[nH]cc(OC(=O)[C@@H]3O[C@](O)(C4(O)CCCC4)[C@@H](O)[C@H]3O)c2c1 2356293240 FCJHWVFCJKANRF-SRYPRDQNSA-N 433.501 1.776 0 1 IDAF CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ncccc12)C(C)C 198510451 PUQVAXDZGUENDK-XPGWFJOJSA-N 425.533 1.913 0 3 IDAF OC[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 36272584 QKWLGZVPQPQDCJ-OSGXGRJZSA-N 448.483 1.794 0 1 IDAF COc1cc2nc(N3CCC(C(N)=O)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82130884 RUNHSAZZXJXWGF-HNNXBMFYSA-N 442.520 1.429 0 1 IDAF O=C(Cc1ccccn1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)c1ccncc1 95667698 PKUOSSJRARPWKI-GGAORHGYSA-N 428.492 1.901 0 1 IDAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95730163 VSGSOHISLZISDI-LSDLTWGLSA-N 440.562 1.593 0 1 IDAF CCC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1 95879102 KVFMHLHLTJYRSS-RPHTVSPISA-N 425.529 1.985 0 1 IDAF C[C@@]12[C@H]3[C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@@H]1C[C@@H](O)C[C@H]2O 255287533 ZPIIXVYSZMGSSR-ONSVJXGRSA-N 432.513 1.363 0 1 IDAF N=c1nc(O)c2cc(CCNC(=O)c3ccc(C(=O)NCc4ccncc4)cc3)[nH]c2[nH]1 1857601644 ZPSXAGDNGSNYOS-UHFFFAOYSA-N 431.456 1.374 0 1 IDAF CS(=O)(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)NC(=O)CO4)c(F)c2)C(=O)O1 1857746423 AGUZMANMUXCHHI-ZDUSSCGKSA-N 435.433 1.698 0 1 IDAF O=C(O)CNC(=O)c1cc(NC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 1857755783 SIXLRGYHYCMLKC-UHFFFAOYSA-N 434.044 1.935 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)CN(C)C)Oc2ccc(cc2)/C=C\NC1=O 4098497 JPEVGZLXTREPOA-WRFCVBCGSA-N 428.533 1.228 0 1 IDAF in-vitro C[C@H](O)COc1nc(N2CCCCC2)c2nc(OC[C@@H](C)O)nc(N3CCCCC3)c2n1 28345556 WUXVCQDJHZXSKE-IYBDPMFKSA-N 446.552 1.920 0 1 IDAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@H](C)C[C@@H]2OC(=O)C(C)=CCO)OC1=O 2356447717 BGILEQXHGMMSMV-OWQYKJAOSA-N 436.457 1.435 0 1 IDAF COC(=O)C1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(C3=CCCC3)nn2)CC1 2356870148 XNUHYDNBJXNEBN-XUVXKRRUSA-N 427.549 1.967 0 1 IDAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](C)C(=O)O 26831732 TUXLEAJGNKFQRS-IWMITWMQSA-N 439.512 1.422 0 1 IDAF CCCCOc1c(OC)cc(CN(CCN(CC(=O)O)CC(=O)O)C(=O)O)cc1OC 29217891 UIRPYYQPGSNXFX-UHFFFAOYSA-N 442.465 1.834 0 1 IDAF Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1 34860247 GBCCHROHEFUFBD-UHFFFAOYSA-N 432.524 1.771 0 1 IDAF NCC(=O)NCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1 58591881 BSHQGACATZYJOG-UHFFFAOYSA-N 449.511 1.043 0 1 IDAF COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3c(=O)c2O)cc1 59762520 ICWFJNMXUFYHBV-DYHNELHISA-N 446.408 1.086 0 1 IDAF endogenous,in-man CCN(C)C(=O)c1cnc(NCCNC(C)=O)nc1-c1cc(OC)c(OC)c(OC)c1 82144972 IGEJIOFIEXUEFY-UHFFFAOYSA-N 431.493 1.809 0 1 IDAF Cc1nc(N)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1 95553735 XKGDFSBJHUQVIH-TZCMFKBTSA-N 430.534 1.640 0 1 IDAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1ccccn1 95905973 ATNBGHAIPSJDCM-HHXXYDBFSA-N 437.493 1.228 0 1 IDAF CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1[C@H]1CCOC1 169701871 WJSDBFWSPLAYGW-AWEZNQCLSA-N 449.475 1.657 0 1 IDAF CN1CCN(c2ccc(-c3nc4c(c(NCCN5CCOCC5)n3)COCC4)cc2)CC1 205244461 FCACZYIINIKNLF-UHFFFAOYSA-N 438.576 1.712 0 1 IDAF C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3ccnn3)ccc2Br)C1 1857543168 TYCCKRHDRVLRNM-NSHDSACASA-N 428.312 1.710 0 1 IDAF Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)c(=O)n4C)C[C@@H]2C)cc1 8680473 POVKHDUMLFDCGU-INIZCTEOSA-N 442.541 1.445 0 3 IDAF aggregator COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CNCCN1C(=O)c1cccs1 20504947 WQVJSDKJGVTTGG-IRXDYDNUSA-N 431.514 1.071 0 1 IDAF biogenic OC[C@H](O)COCn1nncc1Cn1ncc2c(SCc3ccccc3)ncnc21 31904956 WHWAKZREZVVHIE-INIZCTEOSA-N 427.490 1.086 0 1 IDAF C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1ccc(O)cc1 36376765 LOBOCHFWHSQCFQ-TUFLPTIASA-O 443.568 1.258 0 1 IDAF CC[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1 116101611 MVLPARMKHGYZOD-QGZVFWFLSA-N 439.509 1.925 0 1 IDAF Cc1cc(N2C[C@@H]3CCN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]32)nc(N(C)C)n1 145642040 ICTFOQORRSBYLJ-YJBOKZPZSA-N 436.495 1.922 0 1 IDAF COCc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@H](C)CN31 299835069 LOKRLVDIXVYVSI-LGZSNQIQSA-N 432.408 1.004 0 1 IDAF CC(C)[C@H](N)C(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 299837079 OGOQAAMIONLUKS-JKEXZFHYSA-N 442.556 1.851 0 1 IDAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](C)O 299876457 FTAGNRKFGFLJEF-WMQCIHAUSA-N 426.513 1.921 0 1 IDAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 586934697 CPWGLZVUGNFPNF-CQSZACIVSA-N 440.572 1.983 0 1 IDAF N[C@H](Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587222043 XUNUDJMSUOKTHS-BDAKNGLRSA-N 436.774 1.539 0 1 IDAF COC(=O)[C@H]1C[C@@]2(CN1S(=O)(=O)c1cccs1)NCCc1c2c(C(C)C)nn1C 962915110 TWGHZRJOUMVFKC-KUHUBIRLSA-N 438.575 1.582 0 1 IDAF C[C@H](NS(=O)(=O)c1ccc([C@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1)C(=O)O 963023881 IOGCPTAISPLHOL-OKHZJLECSA-N 443.525 1.755 0 1 IDAF CO[C@H](C(=O)O[C@H](C)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc2ccccc12 1857652006 ARAUAPYQZOJCJZ-KUHUBIRLSA-N 436.468 1.906 0 1 IDAF CC(C)CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC(C(N)=O)CC3)cc2c1=O 3021385 IUQORFVDVNTKBK-UHFFFAOYSA-N 448.545 1.190 0 1 IDAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)C(=O)O 26831725 TUXLEAJGNKFQRS-LPTQZCDUSA-N 439.512 1.422 0 1 IDAF CCOCCOCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O 28954104 ILSICJGDEGZBHX-UHFFFAOYSA-N 440.305 1.342 0 1 IDAF CCN1CCC[C@H]1CNC(=O)c1cc(N(C)S(=O)(=O)N(C)C)c(Cl)cc1OC 40639266 LUDHLPOXGZNHFT-ZDUSSCGKSA-N 432.974 1.805 0 1 IDAF COc1ccc(-c2coc3cc(OC)c([C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)c(O)c3c2=O)cc1 59728963 MUVXOBQROCNFJU-HIIOHXATSA-N 444.436 1.725 0 1 IDAF biogenic CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 95885786 LZQGVEXIXHQQRN-PDOICOKGSA-N 449.504 1.473 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO 95904073 CWPGOTLIMKEENE-TXPKVOOTSA-N 436.534 1.441 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)C3CCOCC3)O[C@@H]2CO)cc1 95905704 OHXKHEIIZAMIOV-YSIASYRMSA-N 440.562 1.115 0 1 IDAF COC(=O)c1cc2[nH]c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)nc2cc1OC 586941225 GVXHKJUDUFGYLY-UHFFFAOYSA-N 433.442 1.608 0 1 IDAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(C(=O)O)cc(F)cc4[nH]3)cc2)CC1 586956966 MMHAFOGTXPMWTQ-UHFFFAOYSA-N 446.460 1.920 0 1 IDAF Cc1cccc(NC(=O)[C@H]2C[C@H](C(=O)Nc3cccc(C)n3)N2NC(=O)c2ccncc2)n1 653817190 WAYBCIHKUPLMII-QZTJIDSGSA-N 445.483 1.854 0 1 IDAF COc1cc2c(cc1OC[C@@H](O)CN1CCN(C(=O)c3ccco3)CC1)C(=O)[C@H](C)OC2 1857596297 JPPYDXPNZNUHCA-RDJZCZTQSA-N 444.484 1.587 0 1 IDAF CC1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)c3ccc(F)c(Cl)c3)[C@H](O)[C@@H]2O)CC1 2356843305 NKLHSABQDFSKQT-ISARSNTHSA-N 428.888 1.347 0 1 IDAF Cc1cc(NS(=O)(=O)c2ccc(NCc3cnc4nc(O)nc(O)c4n3)cc2)no1 2356875724 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169352019 UUAXQOKZCIDQKY-SNVBAGLBSA-N 432.383 1.815 0 1 IDAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3c(F)cnc(Br)c3[nH]2)c1 586936583 SCGXRPNOZXPBEB-UHFFFAOYSA-N 428.243 1.290 0 1 IDAF Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1 1772630890 ZMXUTGGKOIFFBD-NVQRDWNXSA-N 447.927 1.967 0 1 IDAF CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H]3CC(=O)N(CCN(C)C)CC[C@H]3C2)cc1 2356808742 AJMJDKVOZSJVKB-MSOLQXFVSA-N 436.578 1.456 0 1 IDAF Cc1cc(C)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4ccccc4)[C@H]32)c1 2356819087 DYWMJAWQCDNBGF-QGLKVJOYSA-N 425.554 1.793 0 1 IDAF C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O 4111247 LGSYLXUJZZVIOI-BHYGNILZSA-N 432.521 1.103 0 3 IDAF O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3 13139435 KFLFJDFLCLHVQZ-XLKKMZSGSA-N 438.505 1.986 0 1 IDAF OC[C@H]1O[C@@H](n2cnc3c(CSc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O 29059315 PVCYTPKBIJHBCN-DNNBLBMLSA-N 442.419 1.749 0 1 IDAF CCCn1c(=O)c2nc([C@H]3CCC[C@@H]3C(=O)N(C)CCN(C)C)[nH]c2n(CCC)c1=O 29560542 AMDKNJXHYHSSLT-HOTGVXAUSA-N 432.569 1.610 0 1 IDAF CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCO)OCC 82193106 OBVFAHRKDRTVML-QZTJIDSGSA-N 442.449 1.547 0 1 IDAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1 95675816 CAUJNQQMPJLGLW-UFYCRDLUSA-N 430.480 2.000 0 1 IDAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C(C)C)nn3)O[C@H]2CO)cc1 95677049 BQBXUVFZTSPBJE-KPFFTGBYSA-N 438.550 1.687 0 1 IDAF Nc1nn(CC(=O)N2CCN(CCO)CC2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 96934520 UMYUNOZSCFNZKV-UHFFFAOYSA-N 448.449 1.836 0 1 IDAF O=C(c1nn(C2CCOCC2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 112941876 ZLBWSWZDLJPMLE-UHFFFAOYSA-N 435.477 1.800 0 1 IDAF COc1cccc(CN2CC3(C2)C(=O)N(Cc2ccc(C)o2)C(=O)[C@@H]2C[C@H](O)CN23)c1 2356290394 RJLIIXDJUGFJRI-PXNSSMCTSA-N 425.485 1.155 0 1 IDAF COc1ccccc1CN1CC2(C1)C(=O)N(Cc1ccc(C)o1)C(=O)[C@@H]1C[C@H](O)CN12 2356293210 DVFFBKGYYIBZRW-HKUYNNGSSA-N 425.485 1.155 0 1 IDAF CCC=C1C[C@@H]2C=Nc3ccc(O[C@@H]4O[C@H](C)[C@H](NC)[C@@](C)(O)[C@H]4O)cc3C(=O)N2C1 2356530698 JEZZKSQFJNWDCY-FXHKJCLGSA-N 429.517 1.777 0 1 IDAF NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(I)c1 13799074 ZFYVIPOMBDUWLR-UHFFFAOYSA-N 429.195 1.134 0 1 IDAF NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(I)c1 13835282 HVFQYCXXQQLNJO-UHFFFAOYSA-N 430.167 1.200 0 1 IDAF CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C[S@](=O)c3ccccc3)CS(=O)(=O)[C@H]12 26569081 DPYPORNIUGOSQS-RHAZPMICSA-N 441.527 1.002 0 1 IDAF O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 64672453 UMRAEDVMLPHSKY-UHFFFAOYSA-N 447.841 1.656 0 1 IDAF COc1cccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccccn3)O[C@@H]2CO)c1 95906190 VIJXAPQWZHATHO-XUVXKRRUSA-N 428.489 1.827 0 1 IDAF COc1ccc(CNC(=O)C2CCC(C/N=c3/c(N4CCOCC4)c(O)c3=O)CC2)cc1 101830763 YPQZDELJJYOGJA-QQTULTPQSA-N 441.528 1.497 0 1 IDAF CCN(CC)C[C@H]1CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21 115070864 LQOLIQZWICBAKX-KRWDZBQOSA-N 425.533 1.621 0 1 IDAF COc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-n3nccn3)c2)c1 205634825 CWBKFZFKBHRMPJ-LJQANCHMSA-N 445.483 1.940 0 1 IDAF COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@]23O)c(O)c1 257635176 XXMVVKDVYBWXPQ-OFOWUMFPSA-N 448.512 1.446 0 1 IDAF endogenous,in-man COc1ccc(-c2cc(C(=O)N3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 1857596800 UBFNJDRQOVTODZ-UHFFFAOYSA-N 442.497 1.668 0 1 IDAF CCCCN1C(=O)[C@H](CC(=O)NCCc2ccccn2)CC(C(=O)N2CCOCC2)=C1C 61921985 OIGGOKMQDAIBKV-IBGZPJMESA-N 442.560 1.912 0 3 IDAF OC[C@@H](O)COCn1cc(Cn2ncc3c(SCc4ccccc4)ncnc32)nn1 1656913 GRWMWZSGWDZHSZ-MRXNPFEDSA-N 427.490 1.086 0 1 IDAF NC(=O)CN(C(=O)CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2)C1CCCCC1 26938743 XHJWUSMWZCDVEH-UHFFFAOYSA-N 427.505 1.425 0 1 IDAF C[n+]1ccccc1N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccccc1 40498289 FOWPRDSUIBHXGU-PDOICOKGSA-O 441.533 1.296 0 1 IDAF Cc1nc(NCCN2CCOCC2)nc(Sc2nnc3c4ccccc4n(C)c3n2)n1 49772269 QVRZPOIMHBMUOB-UHFFFAOYSA-N 437.533 1.905 0 1 IDAF CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@@H](CO)O2)nn1 95677157 JOZKTRAUEBYZEE-SQGPQFPESA-N 446.508 1.189 0 1 IDAF COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccccn3)O[C@@H]2CO)c1 95906308 YIDBDOPNZLFRGO-XUVXKRRUSA-N 426.473 1.603 0 1 IDAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)CN5CCOCC5)C[C@@H]3N4)cc2)cc1 100101355 RWJCPOUXPCNYDC-YXFZHOHLSA-N 448.567 1.654 0 1 IDAF C[C@@H]1CN(Cc2c[nH]nc2C(=O)N2CC[C@@H](O)C2)CCN1c1ccc(C(F)(F)F)cn1 115172535 JMNSYCRIVZUDEL-CZUORRHYSA-N 438.454 1.741 0 1 IDAF CN(CCO)c1cc(C(=O)O)nc2c(-c3cccc(CO)c3)nc(N3CCOCC3)nc12 143039953 GEBFRJCPVKJLAK-UHFFFAOYSA-N 439.472 1.147 0 1 IDAF C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc2c(c1)OCO2 145053854 INLSUMDDLYPPBQ-WBERELSBSA-N 448.443 1.781 0 1 IDAF CC1=CC2(CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)C(=O)N1C1=CC(=O)OC1 206825540 RDGOIVDBALMECG-FQEVSTJZSA-N 438.480 1.968 0 1 IDAF Cn1nc(-c2nc3c(S)nc(S)nc3[nH]2)c(I)c1C(=O)O 587181536 UOEJIWFKACEQPI-UHFFFAOYSA-N 434.244 1.634 0 1 IDAF O=C(CCN[C@H]1CNC[C@@H]1O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857576632 HQNSBEYEJIOERV-JSGCOSHPSA-N 444.586 1.316 0 1 IDAF COc1ccc(CNC(=O)[C@H]2CCC[C@H](NC(=O)c3cnccn3)CN(C)C(=O)C2)cc1 2356421921 ZDPBAYZNYMPLSP-ROUUACIJSA-N 439.516 1.549 0 1 IDAF CN(C)c1ccc(NC2=N[C@H]3[C@@H](S2)[C@H](C(=O)NCc2cccnc2)C[C@@H](O)[C@H]3O)cc1 2356449145 CHFBFQPWCYKQPQ-WAPOTWQKSA-N 441.557 1.458 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NCc3ccc(F)cc3)CN12)NCc1cccnc1 2356816234 CZIBPRSXYDEFOK-PWRODBHTSA-N 425.508 1.348 0 1 IDAF CN(C)CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1 2356824002 GQZAQTUBBVMTCU-YQVWRLOYSA-N 429.030 1.822 0 1 IDAF COC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@H](CCN2Cc2cccc(OC(F)(F)F)c2)N1C 2356835429 KRQFQSGVIAXWHW-UWWQBHOKSA-N 429.439 1.912 0 1 IDAF CCCCN1C(=O)[C@@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N(CC)CC)=C1C 61921483 TVXCUCKUUMRHGK-LJQANCHMSA-N 436.597 1.616 0 3 IDAF Nc1nc(N)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccnc2n1 1661562 PJJAAFHOIZFSDR-AWEZNQCLSA-N 438.444 1.022 0 1 IDAF COC(=O)c1cccc(C(=O)N2CCN3C(=O)[C@H](CC4CCCCC4)NC(=O)[C@@H]3C2)c1 25221782 XETGUUOIIIYWMX-OALUTQOASA-N 427.501 1.595 0 1 IDAF biogenic CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5cccnc5)CC4)cc3OC[C@@H]12 73196417 KEVJSMJDCZHHHI-UNMCSNQZSA-N 437.500 1.626 0 1 IDAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 95675819 CAUJNQQMPJLGLW-SLFFLAALSA-N 430.480 2.000 0 1 IDAF Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(S(=O)(=O)Nc3nccs3)cc1)CN2 95920774 XKJZNFKQXDBJHJ-UHFFFAOYSA-N 432.491 1.220 0 1 IDAF in-vitro O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1OCCN1CCCC1 115074928 DJHUAANZCLCMDW-UHFFFAOYSA-N 427.505 1.262 0 1 IDAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OCc1no[n+]([O-])c1C 137979968 YMEQIBRUOACZHW-UHFFFAOYSA-N 429.429 1.776 0 1 IDAF COc1cc(Cl)ccc1CCS(=O)(=O)Nc1ccc(CO)cc1S(N)(=O)=O 147570244 YIOUAQVZUCGGRD-UHFFFAOYSA-N 434.923 1.473 0 1 IDAF C[C@@H](O)[C@H](CO)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704244 IXPTZPMMOJWPBZ-OCBCSQNSSA-N 431.443 1.821 0 1 IDAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(O)nc(O)nc5[nH]4)nc3n2)cn1 587128976 ACCCJPRAPAUCFI-UHFFFAOYSA-N 442.390 1.808 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(Oc3ccccc3)cc2[nH]1)C(=O)O 587217243 ASDWXRFHQCWSIB-GOEBONIOSA-N 426.429 1.659 0 1 IDAF C=CC(=O)N1C[C@H](CO)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1 653718771 BATDFQPFLIRBDO-VXGBXAGGSA-N 431.884 1.720 0 1 IDAF COC(=O)N(C[C@H]1CN(c2ccc(N3CCN(C(C)=O)CC3)c(F)c2)C(=O)O1)C(C)=O 653811075 AYDBJBURFODWGA-INIZCTEOSA-N 436.440 1.434 0 1 IDAF CN(C1CCN(CCCN2CCCc3c(ccnc3NC3CC3)C2=O)CC1)S(C)(=O)=O 1857752327 NKNBZRFUVPXCHS-UHFFFAOYSA-N 449.621 1.790 0 1 IDAF Cc1cc(C(=O)N[C@H]2CCC[C@H](C(=O)N(C)Cc3cccnc3)CC(=O)N(C)C2)nn1C 2356327606 DYGXKWSDIBVUFI-OALUTQOASA-N 440.548 1.529 0 1 IDAF CSc1cccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4ccccc4)[C@@H]32)c1 2356806569 AGVHUYHKZXRZAV-LJDSDSDDSA-N 443.594 1.898 0 1 IDAF O=C(NCCN1CCCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(F)cc3)S[C@@H]12 2356844756 NYVKIKADEQGBRB-BCYZHJNNSA-N 436.553 1.421 0 1 IDAF COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)C1CCCCC1 5397908 WBATYOSVCZYVKC-VQIMIIECSA-N 444.532 1.989 0 1 IDAF biogenic CN(C)C(=O)[C@@H](C1CCC(c2ccc3ncnn3c2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1 24923125 JNAZOMVWUGPITI-BURPLHJFSA-N 448.518 1.902 0 1 IDAF in-vitro N[C@@H](CC(=O)N1CCS[C@H]1C(=O)NCc1ccncc1)Cc1cc(F)c(F)cc1F 66066647 CJSHFPGMMMDUQX-VLIAUNLRSA-N 438.475 1.977 0 1 IDAF CC[C@H](COC)Nc1nc(N2CC[C@H](NC(=O)COC)C2)nc2cc(OC)c(OC)cc12 82119194 FJXOJEYTXBCWQL-CABCVRRESA-N 447.536 1.825 0 1 IDAF COC(=O)Cn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205981 BUOAJNMTPHUOMN-HUUCEWRRSA-N 427.461 1.059 0 1 IDAF Cc1c(C)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 95099444 VLEPKNCHHWTFBT-QRAPLRGRSA-N 444.436 1.003 0 1 IDAF biogenic,in-vitro COCC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95731725 SBYAEQQHLNEWQQ-SLEUVZQESA-N 444.326 1.169 0 1 IDAF CC(=O)N[C@H]1CCN(c2ccc(C3=NO[C@H](CNS(=O)(=O)C(C)C)C3)cc2F)C1 95921016 XCANXEILGPMNGT-HOTGVXAUSA-N 426.514 1.361 0 1 IDAF in-vitro Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@@H]3CCN(C(N)=O)C3)c2c1=O 115622318 VSTDBXATCWEBFB-MRXNPFEDSA-N 449.515 1.397 0 1 IDAF COCC(=O)NCCNc1nc(-c2ccc(OC)c(OC)c2)cc2ncn(C)c(=O)c12 115626351 GFURURGKIAXEHI-UHFFFAOYSA-N 427.461 1.187 0 1 IDAF O=C(O)CCNC(=O)c1ncc2c(cc(-c3cnccn3)c(=O)n2Cc2ccccc2)c1O 169711029 HUXVLUBMYBYDNV-UHFFFAOYSA-N 445.435 1.812 0 1 IDAF COc1ccc2c(c1)[C@@H](Nc1nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n1)CC2 205048632 WUEHLVNUQUJCIH-PDEJURLFSA-N 446.471 1.987 0 1 IDAF C[C@@H]1[C@@H](NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)CCC[C@H]1C 251928358 VCKPWHXCPDTAQR-MDZLAQPJSA-N 433.372 1.988 0 1 IDAF CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 299876098 FBMWHYLEFWSVCX-SFHLNBCPSA-N 426.517 1.800 0 1 IDAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 586945699 KLZLAVGAYFIHSZ-OAHLLOKOSA-N 439.501 1.971 0 1 IDAF C[C@]1(Cn2cnc3c(nnn3Cc3ccccc3)c2=O)NCCc2c(C(=O)O)cccc21 963128073 ZRBAQTGVOWDRLO-HSZRJFAPSA-N 430.468 1.796 0 1 IDAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(F)cc3)[C@H]21 2356318657 JPOZKITVJABEAT-JVJLKXRTSA-N 445.516 1.324 0 1 IDAF COC(=O)[C@H](C[C@@]1(O)c2ccccc2N2C(=O)C(C)(C)N[C@H]21)n1cnc2ccccc2c1=O 2356641063 YXSZOHZDGZIRMS-SNYIIPAISA-N 448.479 1.443 0 1 IDAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H](OS(=O)(=O)O)C2=O 2356679946 NEFAJGBCGHGZRI-ROUUACIJSA-N 426.399 1.922 0 1 IDAF CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C 9407891 BENNWRWGROATPX-UHFFFAOYSA-N 443.525 1.450 0 3 IDAF CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C 36389207 POKZVJVCUGVHME-OTNPHJDUSA-N 428.577 1.920 0 3 IDAF CCC(=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 5768349 UVIOAKNWFGGRCJ-IWVSYNHMSA-N 426.550 1.129 0 1 IDAF biogenic,in-vitro O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CCN(C(=O)[C@@H]3CSCN3)C[C@H]12 71405143 IVAWGPZQQZHTRE-RBUKOAKNSA-N 440.500 1.760 0 1 IDAF biogenic O=C(N[C@@H]1C=C[C@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@H]1CO)c1ccncc1 95677256 BQXPJFPCKYJDQK-VSKRKVRLSA-N 436.512 1.235 0 1 IDAF CCCNC(=O)N1CC2(C1)CN(C(=O)COC)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95868632 WSIMLQHJGMBSIL-QGZVFWFLSA-N 430.505 1.372 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCOCC1 95885215 YFXNQPQEIIZQIH-JSXRDJHFSA-N 438.952 1.698 0 1 IDAF CC(C)NC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO 95906654 VOJUQPGUUMBJPN-BHYGNILZSA-N 433.958 1.625 0 1 IDAF NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 96909258 YEEILQVFWQCOPU-PMACEKPBSA-N 435.484 1.460 0 1 IDAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)NCCN4CCOCC4)c3)ncnc12 114349204 MFFAEDPPAOJPRF-UHFFFAOYSA-N 449.515 1.795 0 1 IDAF CC(=O)O[C@H]1C(=O)O[C@H]2O[C@@]34C(=O)O[C@H]5C[C@@H](C(C)(C)C)[C@@]21[C@@]53C[C@@H]1OC(=O)[C@H](C)[C@@H]14 169364116 IOAIEQUCGXRBBY-XCGQTMARSA-N 434.441 1.116 0 1 IDAF Cc1c(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@@H](N)[C@H](F)CC3)c(N)s2)cnn1C 169699478 FWTCGFHBLVSBKH-CHWSQXEVSA-N 447.544 1.686 0 1 IDAF COc1ccc(C(=O)N2CCOC[C@H]2Cc2cccc(-n3nccn3)c2)c(-n2nccn2)c1 205667058 MRZOKJFVVJMJLC-LJQANCHMSA-N 445.483 1.940 0 1 IDAF COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)C(C)(C)O3)cn1 207168342 WZWNQLAVZZUSHH-NRFANRHFSA-N 425.445 1.465 0 1 IDAF NC(=O)NCCNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224787405 NBJSEBIGNKSZKE-UHFFFAOYSA-N 430.465 1.479 0 1 IDAF Cc1cc(C(=O)N[C@H]2CCC[C@@H](C(=O)N(C)Cc3cccnc3)CC(=O)N(C)C2)nn1C 2356327605 DYGXKWSDIBVUFI-MOPGFXCFSA-N 440.548 1.529 0 1 IDAF CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@H]1[C@H]3O)[C@@]13[C@@H]4[C@H]2C[C@@H]1[C@@](CO)(CC[C@H]3OC)CN4CC 2356660711 QPXZQBCIQBOHBF-CTUAQJEQSA-N 435.605 1.921 0 1 IDAF CN(C)c1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4cccs4)[C@H]32)cc1 2356862930 VCSDWWOHHKOMOV-ZWJWXYIHSA-N 446.598 1.304 0 1 IDAF CN(C1CCCCC1)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCOCC3)c(=O)c2c1 9490116 LRLMKIVNGHKFOL-UHFFFAOYSA-N 433.530 1.954 0 1 IDAF CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCNCCCN 13557600 PCIHIYSOLRSXBK-NRFANRHFSA-N 436.597 1.461 0 1 IDAF CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](Oc3ccccc3)[C@H]2S(=O)(=O)C1 26502108 HRSIFZHYQGBLKT-FUHWJXTLSA-N 437.470 1.190 0 1 IDAF COC(=O)[C@H](C(C)C)N1CCCO[P@]1(=O)COCCn1cnc2c(N)ncnc21 45245706 MJCBUQHTYNLOSD-MLNJSSBLSA-N 426.414 1.496 0 1 IDAF CNc1nc(C)c(-c2cc3cc(OC)nc(C)c3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 84672228 ICFHUJWCGRLLDG-HLNSBACISA-N 429.477 1.466 0 1 IDAF Cc1c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)c(N)s2)cnn1C 216887555 DPGXZYHVDNHUNY-BZPMIXESSA-N 448.528 1.937 0 1 IDAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](CC(=O)O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C 238779912 JIWIOSPBVXGCAE-IWFBPKFRSA-N 447.532 1.095 0 1 IDAF [C-]#[N+]c1cccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C 1772585825 ZQLMCYHOZXQCIP-RXVVDRJESA-N 444.499 1.743 0 1 IDAF CC(C)(CNS(=O)(=O)c1ccccc1)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 1772656413 ZSDIIUALSOGCPA-NUMKHXBCSA-N 433.574 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CCO[P@](=O)(O)N[C@H](C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[C@@H](C)CC 26649790 AXYVPEUJFOLNRT-JQFCIGGWSA-N 429.454 1.610 0 1 IDAF O=C(c1coc(-c2ccc3c(c2)OCO3)n1)N1CCC[C@H](C(=O)N2CCCNCC2)C1 82081358 OKCHQMUDADYHRB-INIZCTEOSA-N 426.473 1.744 0 1 IDAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688494 XSLDIBSITHUXPL-MDOVXXIYSA-N 435.521 1.624 0 1 IDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CN(C(C)=O)C1 95796105 KCIHOMHVUCLKHY-HXUWFJFHSA-N 434.496 1.871 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)S(C)(=O)=O 95810217 NPMXLKJBIAEGAD-YRNRMSPPSA-N 447.557 1.860 0 1 IDAF COc1ccc(CNC(=O)C2CCC(C/N=c3\c(N4CCOCC4)c(O)c3=O)CC2)cc1 102236624 YPQZDELJJYOGJA-LKUDQCMESA-N 441.528 1.497 0 1 IDAF NS(=O)(=O)c1ccc(Nc2ccc(Nc3ccccc3NC3=NNC(=O)C3)nn2)cc1 169310461 MHKMVWFWESRRBV-UHFFFAOYSA-N 438.473 1.857 0 1 IDAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CO)C(=O)O 169698917 HFAXBOJZTCZEBE-RNCFNFMXSA-N 437.449 1.131 0 1 IDAF CC(=O)O[C@]1(C)[C@H](OC(=O)[C@@](C)(O)[C@H](C)O)CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 207042741 CLBRWBRJFSFYQJ-DLAPSOPQSA-N 440.489 1.124 0 1 IDAF Cc1c(Br)cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2c1C 587221598 WWZNIHIJZHCTNW-GHMZBOCLSA-N 441.282 1.246 0 1 IDAF O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1-c1ccnc(Br)c1 587940360 OMTCCXNDXPEKGB-UHFFFAOYSA-N 449.217 1.520 0 1 IDAF COC(=O)CCC[C@]1(c2cccs2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963215246 ADATXWYZDLLAFH-GXZWQRSESA-N 428.514 1.816 0 1 IDAF O=C(N[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](OCC4CC4)CN3C(=O)[C@H]12)c1ccc(F)c(Cl)c1 2356388082 QTVMGSCXPGYHNL-ZSGPHXLJSA-N 435.883 1.588 0 1 IDAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(COC)C(C(=O)O)=C3C1 2356851708 QIUSWMSXPQIHKK-KEPILALOSA-N 434.581 1.267 0 1 IDAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)CCC(=O)O)C=C2C)CC1 2356872195 YQHKCLBUJDRLGX-XUVXKRRUSA-N 435.565 1.903 0 1 IDAF Nc1nc(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12 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CC(C)C1=C2[C@@H]3CC=C4[C@H]5[C@@H](O[C@@H]6OC[C@@](O)([C@@H]4O)[C@@H](O)[C@]65O)[C@@]3(C)CC[C@@]2(C)C=C1 100776834 IFVVQPINBOCQHT-HZFLJUNOSA-N 430.541 1.830 0 1 IDAF endogenous,in-man CCC[C@]1(C(=O)OC)N[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 169330423 YITHMDNOIAFBJL-FSNCLGKMSA-N 434.489 1.690 0 1 IDAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)[C@@]31C 504110183 GMQOHLUOROULGX-OIAVYIFSSA-N 428.445 1.190 0 1 IDAF biogenic O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(CO)cc4[nH]3)c2c1)N1CCOCC1 586961640 SJFZGJPZJLTRGO-UHFFFAOYSA-N 440.481 1.997 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Br)cnc(Cl)c2[nH]1 587222489 YMFXAOUDHSOODP-RNFRBKRXSA-N 448.661 1.198 0 1 IDAF CN(C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1)c1ccccc1 2356717351 PPDLDTCUZKEDHU-TUNNFDKTSA-N 431.650 1.630 0 1 IDAF O=C([C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cccc(Cl)c1)N1CCOCC1 95881722 JHNJYMNWNCZPKL-HVJHZFLKSA-N 443.931 1.524 0 3 IDAF CCCN[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 40520693 DULOCGCCMRABHS-PVHGPHFFSA-N 448.516 1.049 0 1 IDAF O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O 40848516 BBVRNVXIUCZFBW-UHFFFAOYSA-N 438.513 1.956 0 1 IDAF O=C(CCc1ccc(O)cc1)C[C@H](CCc1cccc(O)c1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O 45358504 FITQTWOHVZNKOP-QOXFPCGXSA-N 446.496 1.447 0 1 IDAF CN(CC(=O)OCCOCCN1CCNCC1)C(=O)c1csc(-c2ccccc2)n1 82073836 SKERXFKENTXGAP-UHFFFAOYSA-N 432.546 1.347 0 1 IDAF CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(c(=O)[nH]1)CCC2 95575674 GVJMOYXLONOQAI-UHFFFAOYSA-N 432.546 1.651 0 1 IDAF in-vitro COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@H]1O2 95901232 VAUUPAPGFQQUDE-NYBLNRJDSA-N 432.395 1.335 0 1 IDAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCc1ccncn1 95907198 FGSBDXCXVONGMI-KYJSFNMBSA-N 435.431 1.491 0 1 IDAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccnc(N)c2[nH]1 586935926 KEWXVSDLJYOWSI-CYBMUJFWSA-N 443.938 1.648 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442.169 1.831 0 1 IDAF COC(=O)c1ccnc2nc(-c3nn(CC(=O)O)cc3I)[nH]c12 587186181 TVLJOEQABBQVOI-UHFFFAOYSA-N 427.158 1.297 0 1 IDAF CCOC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)OC(C)(C)C 1857638400 MCJHXKWJEJQPGY-PEKVBPLLSA-N 447.532 1.864 0 1 IDAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](OC(=O)C=C(C)CC)[C@@H](O)[C@H]1OC(=O)C(C)=CC 2356332369 BVHSIMOPFXDATD-IEJRGFGGSA-N 440.489 1.107 0 1 IDAF CC(C)[C@H](O)C(=O)N(C)[C@H](C(=O)O[C@@H](C(=O)N(C)[C@H](C(=O)O)C(C)C)C(C)C)C(C)C 2356717702 DNNNUEHTBMXDJS-XLAORIBOSA-N 444.569 1.622 0 1 IDAF CN1[C@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccccn1 2356841519 NJQIIRJOUSOUNF-QFUCXCTJSA-N 427.574 1.613 0 1 IDAF CNCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@H]2C1 2356875401 ZPWWBTZWBGRGDF-IFXJQAMLSA-N 428.439 1.893 0 1 IDAF CNC(=O)c1ccc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 3640096 KWOGGQAJEKZGQX-UHFFFAOYSA-N 448.479 1.703 0 1 IDAF O=C(NCCCNc1ccnc2cc(Cl)ccc12)C(=O)NCCCN1CCOCC1 45391067 LUSKIWWTSXOENM-UHFFFAOYSA-N 433.940 1.645 0 1 IDAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1 59764209 NUFNGCDVYZKSKE-QYTBBRMPSA-N 446.408 1.086 0 1 IDAF endogenous,in-man COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)ccc1O 85964362 CLAWMDIRFKUSBX-HCWXYJRFSA-O 447.416 1.713 0 1 IDAF in-man O=C1NC(=O)[C@H](Cc2ccc(OCCNc3ccc(OS(=O)(=O)O)cn3)cc2)S1 95618717 ULPCBLHRDLQTTD-AWEZNQCLSA-N 439.471 1.648 0 1 IDAF world C[C@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3ccnc([C@@H](C)O)c3)nc12 146289775 BEYGUGXOWUDVRK-UONOGXRCSA-N 425.493 1.530 0 1 IDAF Cc1c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](F)CO3)c(N)s2)cnn1C 216887463 DPGXZYHVDNHUNY-SCRDCRAPSA-N 448.528 1.937 0 1 IDAF C[C@@H]1CCCCN1CCCNC(=O)CNC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 252136728 LPHFQHSOPGXPEB-QRVBRYPASA-N 445.633 1.523 0 1 IDAF C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 299853610 MTKNDAQYHASLID-YXUOPCPJSA-N 448.512 1.526 0 1 IDAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(CNS(=O)(=O)c4ccccc4)CC1)[C@@H](C3)C2 1772576422 VHCGOKPDIREJOD-NUMKHXBCSA-N 431.558 1.542 0 1 IDAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3cccc(F)c3)C2)C(=O)N1Cc1ccccc1F 2356325426 OKOYLOIRXLFNEW-UYAOXDASSA-N 427.451 1.523 0 1 IDAF COC(=O)c1cn([C@@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)c2ccc(C(F)(F)F)cc2)nn1 2356870402 XQVRFLRWSFTCDL-TUVASFSCSA-N 426.351 1.221 0 1 IDAF N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCCCC1 28644091 IWFXKISHNGHBPY-SFHVURJKSA-N 431.562 1.762 0 1 IDAF Nc1scc2c1c(Nc1ccc(S(N)(=O)=O)cc1)nc1nc(NCCO)nc(N)c12 73164757 IKPTXEDXWVBDEI-UHFFFAOYSA-N 446.518 1.199 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@H](O)[C@@H]2O1 2356751476 ILPWROZSELRZSX-FVNRHKFKSA-N 432.439 1.234 0 1 IDAF COc1cc2c(cc1OC)CN(C(=O)CC1(n3cccc3)CCOCC1)[C@@H](C(N)=O)C2 2356760386 GMDORJNTVGHPEA-GOSISDBHSA-N 427.501 1.840 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1 3363218 XZPMIJKZHOUHKM-LLVKDONJSA-N 425.488 1.004 0 3 IDAF Cc1nc2ccc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 13822811 PMPUDXGESOOQDG-HNNXBMFYSA-N 444.469 1.953 0 1 IDAF O=C1CCC=C[C@]1(O)C(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 14642886 GDLNMYMKZGPSKH-SYYKKAFVSA-N 428.393 1.747 0 1 IDAF biogenic NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(NCCN3CCOCC3)ncc2c1=O 29126079 DPUGIFATYUPFRA-UHFFFAOYSA-N 434.500 1.112 0 1 IDAF COc1cc(Cc2cnc(N)nc2N)cc(OCCCC[C@H]2NC(=O)NC2=O)c1OC 45187542 FVPSYMRQKLCTHJ-CYBMUJFWSA-N 430.465 1.006 0 1 IDAF CC(=O)O[C@@H]1C[C@H](O)[C@](O)(CO)[C@]2(C)[C@@H](O)C[C@@H](C)[C@](C)(C[C@H](O)c3ccoc3)[C@@H]12 85668936 DOMHCLIJRKCLHA-WQBSJIRRSA-N 426.506 1.152 0 1 IDAF biogenic,in-vitro O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCc1ccccn1 95906940 CYHIGVDTCJOZNR-SUMDDJOVSA-N 432.427 1.872 0 1 IDAF Cc1ncc(COP(=O)(O)O)c(CN[C@H](CNc2ccccc2O)C(=O)O)c1O 98208669 SQQFVNZWYFZVSY-CQSZACIVSA-N 427.350 1.065 0 1 IDAF in-vitro Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(-n5nccn5)ccc5c4OCO5)C[C@@H]3C2)n1 116824575 HWRPYXCBWKYHSC-HZPDHXFCSA-N 433.472 1.611 0 1 IDAF CC(C)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 169294730 IFAWXFBHEBGLFS-OJXHSUHUSA-N 425.529 1.777 0 1 IDAF O=C(C[C@@H]1C/C=C/C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO 169354994 NSUMOVJWMPQMTN-RUTBVFAOSA-N 446.519 1.983 0 1 IDAF C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C\C=C\CO)OP(=O)(O)O 169717283 ZMQRJWIYMXZORG-ILNXSNOISA-N 430.390 1.055 0 1 IDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 195464396 CVUVYLAGNMYYGE-OHHBCXFOSA-N 429.498 1.217 0 1 IDAF CN(C)C(=O)c1ccc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2c1 587180719 XXAZOEJAIPNDME-UHFFFAOYSA-N 439.213 1.968 0 1 IDAF O=S(=O)(c1cnc2ccc(-c3cncc(F)c3)nn12)N1CCN(c2ccccn2)CC1 1857647122 NTWRNIHCEADRKQ-UHFFFAOYSA-N 439.476 1.836 0 1 IDAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@H]2[C@H](CCN2Cc2ccccc2)N1C 2356301016 RAUDFLAOLUWBSW-BESBDSHLSA-N 428.577 1.477 0 1 IDAF NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1 13685282 KSZIQWXYUXMXOA-OALUTQOASA-N 439.541 1.344 0 1 IDAF C[C@@](O)(/C=C/[C@@H]1CC=CC(=O)O1)[C@@H](C[C@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O 27308260 ZMQRJWIYMXZORG-SMNHBZMMSA-N 430.390 1.055 0 1 IDAF in-man OC[C@H]1O[C@H](n2cnc3c(NCc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O 49032289 YTGJDPGPAIIYQO-GDLHICMESA-N 426.260 1.357 0 1 IDAF COc1ccc(-c2cc(=O)c3c(OC)cc(O)c([C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c3o2)cc1 59735726 PQCAXFPJKNFIDX-HZKOLMSXSA-N 444.436 1.725 0 1 IDAF CN(C)Cc1cccc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 145920470 CXBVQCUISMTCKO-MFOYZWKCSA-N 447.503 1.553 0 1 IDAF CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(OC)cc4)C[C@H]3N2C1=O 169312365 HMOAPULCEFNNFJ-YFVPBJFGSA-N 442.604 1.806 0 1 IDAF C[C@H]1OC(=O)COC(=O)CC[C@@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)OC(C)(C)C 1857757818 BPYPJSSWMNOYKM-ALKREAHSSA-N 434.489 1.876 0 1 IDAF O=C(NCc1cccs1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@H]12 2356313163 SBWSBHVVTUFBSW-ALYAQQCSSA-N 437.974 1.891 0 1 IDAF COc1ccc(CN2CCC[C@@H](O)[C@@H](NC(=O)c3ccc(OCC(N)=O)cc3)C2)cc1 2356853131 QWSLAWBYNRSMTI-LEWJYISDSA-N 427.501 1.315 0 1 IDAF NC(=O)C1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3cccc(O)c3)nn2)CC1 15672374 JNUSJXAXKGIFAS-HQRMLTQVSA-N 438.532 1.085 0 1 IDAF biogenic N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N2CCN(c3ccccn3)CC2)c1 27193773 BFRKZGQVBKCINV-UHFFFAOYSA-N 432.912 1.881 0 1 IDAF CC(C)c1ccc(CCNS(=O)(=O)c2cc(C(=N)N)ccc2O)c(NCC(=O)O)c1 38855188 XIRFVOZZUZGHTD-UHFFFAOYSA-N 434.518 1.817 0 1 IDAF CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCO)C(=O)c1ccccc1 82193016 FMHGZMQEECIJFE-RTWAWAEBSA-N 439.512 1.053 0 1 IDAF O=C(CN1CCOCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C3=CCCCC3)cc1)[C@@H]2CO 95795260 PUBLBQUEMOUDCU-SLSDLSHTSA-N 439.556 1.474 0 1 IDAF O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(F)cc1 95907084 GSUHFEPNJRGKGJ-OPYAIIAOSA-N 442.443 1.675 0 1 IDAF CCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)cc2)CC1 115626831 VQEDHDZKJBPTGH-SFHVURJKSA-N 448.571 1.956 0 1 IDAF COc1cc(Nc2ncc(F)c(=NC[C@@H]3CCCN(C)C3)[nH]2)cc(-n2nnnc2C)c1 473133690 AXEBDXBJWRVDAP-AWEZNQCLSA-N 427.488 1.828 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cnnc(O)c3[nH]2)cc1 586952994 PFWKHHGSJBWWMQ-AWEZNQCLSA-N 448.505 1.911 0 1 IDAF Cn1cc(S(N)(=O)=O)cc1[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604898 AAIHWFMCJPNQCT-UZLBHIALSA-N 444.421 1.320 0 1 IDAF Cc1cc2c(cc1O)[C@@](c1c[nH]c(C(=O)NCCCN(C)C)c1)(C1CC1)N[C@H](C(=O)O)C2 963493457 WJPYWWRPAJQOMB-RDPSFJRHSA-N 440.544 1.963 0 1 IDAF CCN1C(=O)[C@H]2C=CC=C3C(S(=O)(=O)Nc4cccc(S(N)(=O)=O)c4)=CC=C1[C@@H]32 1857774490 XSSZIHRSWRJJSJ-YJBOKZPZSA-N 433.511 1.448 0 1 IDAF CS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2 25424842 QHSDAXIOKUVWDC-OLZOCXBDSA-N 441.506 1.167 0 1 IDAF biogenic CN(C)c1ccc2c(CC(=O)OCC[C@@H]3[C@@H](CO)O[C@@H]4OC(=O)C[C@H]34)cc(=O)oc2c1 49756040 VXKXVIDAIRHHQC-FIQUECFISA-N 431.441 1.231 0 1 IDAF CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1 100071166 BGSCYJBANJLMBU-LNMJFAINSA-N 448.518 1.902 0 1 IDAF CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1 100382188 AALKGMAUAAHNQK-OKILXGFUSA-N 430.538 1.800 0 1 IDAF COc1cccc(N/C(=C\[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1 101060745 ITEKYJVCDLQVAS-OGBKAESYSA-N 431.493 1.776 0 1 IDAF CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](N(C)C)C4)n3)cc2)CC1 115622858 XGEXROOFPAVCNS-FQEVSTJZSA-N 447.587 1.888 0 1 IDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 587584503 APCPDZJJQRVVGF-GAJHUEQPSA-N 446.371 1.864 0 1 IDAF Cc1c(O)ccc(O[C@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)c1C 2356329563 HJSVKCKJGOVSJG-GMISPTPDSA-N 446.452 1.158 0 1 IDAF O=C1C[C@H](N2CCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H](N3CCCCC3)C2=O)cc1 688187 GEUXJOUPTCNTDK-PMACEKPBSA-N 438.528 1.922 0 1 IDAF COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4coc(C(=N)N)c4)C3=O)cc2c1 13800304 NPVHSOLYCMHBCC-SFHVURJKSA-N 442.497 1.805 0 1 IDAF O=C(N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1)c1ccco1 25417740 NWGYVLHECRMROS-NEPXVJNWSA-N 449.427 1.381 0 1 IDAF biogenic C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@@H]12 25433437 YEZUXADXWJBOMZ-PIKADFDJSA-N 426.429 1.731 0 1 IDAF biogenic C[C@H]1C(c2cn3cnc(C(=O)c4cncs4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 28641243 OVDGNEJOBDHOSJ-PWLJWKHCSA-N 444.494 1.737 0 1 IDAF CCOP(=O)(C[C@@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)ON1C)OCC 28708529 TZTOCEYLDKZSFB-GXSJLCMTSA-N 426.204 1.700 0 1 IDAF COc1ncc(Nc2ncc(CN3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F 113150670 CCPBDCSMPIVTGQ-UHFFFAOYSA-N 426.456 1.943 0 1 IDAF CC[C@]12C=CCN3CC[C@]4(c5ccccc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1C(=O)OC)[C@@H]32 2356424157 PKGMBIOEGLBVKD-NHXPLCAWSA-N 426.513 1.490 0 1 IDAF COC1=C(C)C(=O)OC1=C1O[C@@H]2CCCN3[C@H]([C@@H]4C[C@H](C)C(=O)O4)C[C@H](O)[C@@H]3[C@H]2[C@@H]1C 2356454580 PVVXZVZMHFPXJR-MPNFTETPSA-N 433.501 1.876 0 1 IDAF O=S(=O)(NCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2 36380427 PWGUCNUXQHYXPI-UHFFFAOYSA-N 448.469 1.383 0 3 IDAF O=S1(=O)C[C@@H](N2CC=CC2)CN1Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1 199221458 QLZSTRGJQAEEBL-KRWDZBQOSA-N 427.452 1.731 0 3 IDAF CCCOC(=O)c1ccccc1N1CCN(CCCN2CC(=O)N3CCC[C@@H]3C2=O)CC1 13861475 HJZFENSTBGTUCJ-OAQYLSRUSA-N 442.560 1.599 0 1 IDAF OC[C@@H]1O[C@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)ncnc32)[C@@H](O)[C@@H]1O 28265141 TZYJXOMNJGXXGA-UQWVPHONSA-N 445.479 1.662 0 1 IDAF CN(C(=O)Cc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 28476468 FLYRXCNXLCRKKO-LEWJYISDSA-N 431.558 1.867 0 1 IDAF COc1ccc(-c2coc3c([C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)c(OC)cc(O)c3c2=O)cc1 59728968 DXJQWYBXEGXWSW-MHDRDXSQSA-N 444.436 1.725 0 1 IDAF O=C(O)c1ccc(-c2c(Cl)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1 72108630 CZKKTBRGIPKRJB-REPCXEQLSA-N 445.251 1.537 0 1 IDAF COc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1O 95620852 FXNWBJIHSLHFRS-RCLSDMTESA-O 433.389 1.324 0 1 IDAF in-man C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)CN(C)C)C23CN(C(=O)C2CCOCC2)C3)cc1 95668528 HCVCHWAVTGNBIT-VBSCFIAOSA-N 441.572 1.576 0 1 IDAF CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95888560 WKEVYQHNGJGARI-IEZWGBDMSA-N 432.473 1.907 0 1 IDAF CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@]2(COC(C)=O)C[C@@H]12 100945331 QCAPBWBCTSUZSO-AMDHYVTDSA-N 431.773 1.514 0 1 IDAF CN(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCO3)cc1 206065380 PEPKERYTUSCZDG-SQKWCZRTSA-N 449.931 1.447 0 1 IDAF COc1ccc(Cl)c2c1CCN[C@@H]2[C@@H]1CC[C@H](CO)N1CCCC[C@H](N)C(=O)O 963259817 UUBJPYGEUMIBPP-LKCJXIOFSA-N 425.957 1.943 0 1 IDAF C[C@]12CC[C@H]3c4ccc(O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc4CC[C@@H]3[C@@H]1CCC2=O 2356645797 FJAZVHYPASAQKM-HQGGPIOUSA-N 446.496 1.383 0 1 IDAF NC(=O)COc1ccc(C(=O)N[C@H]2CN(C(=O)NCc3ccccc3)CCC[C@@H]2O)cc1 2356870228 XOQOZDOSYMYZJD-PMACEKPBSA-N 440.500 1.016 0 1 IDAF Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1 27209764 COVDXGKJVVADHM-HNNXBMFYSA-N 438.444 1.022 0 1 IDAF CSCO[C@]1(C)CO[C@](C)(CC(=O)NC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)C1 34817099 MGWWHJRTEXYWAI-NBPAUJCUSA-N 439.534 1.080 0 1 IDAF CNc1nc(Cl)c(-c2cc3cc(OC)nc(C)c3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 84672535 KOEQOTUGYYSFRG-WVATUKLVSA-N 449.895 1.811 0 1 IDAF CNC[C@@H]1Oc2ccc(NC(=O)CCCN(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95664625 AOTNKZIFLYKOAJ-WWMYMODYSA-N 434.581 1.335 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccccc1 95850369 AIVZVDBTBOXKNA-NNMXDRDESA-N 429.565 1.935 0 1 IDAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCOC)O[C@H]1CO2 95888398 IHRBIJYXVKLGBU-WDYCEAGBSA-N 433.505 1.568 0 1 IDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@@H]1O2 95899328 PGDUKXTXADRZMV-MRKDIWJRSA-N 431.533 1.630 0 1 IDAF O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2)C1CCC1 95900100 XPQIGWXSEBSUCY-ZMUPPCTCSA-N 430.501 1.669 0 1 IDAF COCCOc1cc(C(=O)O)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc12 143023678 SKTSAQCWWXDXGW-UHFFFAOYSA-N 426.429 1.957 0 1 IDAF COC(=O)[C@@]1(Cc2cc3c(O)nc(O)nc3nc2C)CN(C(=O)OC(C)(C)C)CCC1=O 587559312 XOKMKVPPOQZUFQ-NRFANRHFSA-N 446.460 1.656 0 1 IDAF C[C@H]1CN(C2CCN(c3nc(=N)[nH][nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1CC(=O)O 1857645333 LLYFYLIOCKQYGX-KSSFIOAISA-N 447.971 1.541 0 1 IDAF O=C1[C@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C(=O)N1Cc1ccccc1 2356290714 AEWNXQJUQOOVNQ-AZUAARDMSA-N 425.916 1.899 0 1 IDAF O=C(O)[C@]1(O)O[C@@H]2[C@H](O)c3nc4cccc(O)c4nc3C[C@@H]2[C@H]1c1c[nH]c2ccccc12 2356325235 NFKKAYYYJYWZMD-WYIIRJIISA-N 433.420 1.978 0 1 IDAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCO)CC(=O)N23)cc1OC 16031596 WLUQOEBTDFZYSH-JPYJTQIMSA-N 435.480 1.862 0 1 IDAF biogenic COC(=O)C[C@H]1C(=O)Nc2ccc(F)cc2N1S(=O)(=O)c1ccsc1C(=O)OC 40953568 BVMIPOLCXWYNKF-LBPRGKRZSA-N 442.446 1.753 0 1 IDAF Nc1ncnc2c1ncn2[C@H]1O[C@H](CC=C(Br)Br)[C@@H](O)[C@H]1O 48999773 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CCC(=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 253712298 UVIOAKNWFGGRCJ-MSRZBTOOSA-N 426.550 1.129 0 1 IDAF O=C1[C@H]2C[C@H](O)CN2C2(CN(Cc3cccs3)C2)C(=O)N1Cc1ccccc1Cl 2356290466 TZLPJDXNKRAETO-MAUKXSAKSA-N 431.945 1.960 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@@H](O)[C@@H]2O1 2356315167 BCBJHPGOMDWOFD-BPFKQRPKSA-N 448.438 1.113 0 1 IDAF CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)[C@H](O)[C@](C)(O)[C@H](O)[C@@H](C)C(=O)OC1(C)C 2356402843 SARSXWQMUBQWIQ-LOXSRKOSSA-N 444.565 1.866 0 1 IDAF O=C(O)COCC(=O)N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]12 2356490640 QDRUMOXNYVOYNM-DENIHFKCSA-N 449.463 1.610 0 1 IDAF O=C(O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC3=NCCN3)c2)C1)c1cccnc1 3954836 OSFFDUZCJDKYFG-CRAIPNDOSA-N 436.472 1.138 0 1 IDAF CC(=O)N1CCN(C(=O)NC2CCCCC2)[C@H](C(=O)N[C@H](CC2CCCCC2)C(N)=O)C1 25422484 NEOPDDQZQLDAOT-UXHICEINSA-N 449.596 1.502 0 1 IDAF biogenic COc1c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)ccc2c(=O)c(O)c(-c3ccccc3)oc12 59762540 YCDBRPYDIWNQMF-WPYYQGTGSA-N 430.409 1.381 0 1 IDAF biogenic C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCOC)[C@@H]2N1Cc1ccccc1 100141753 BCEBEKSLLYPVAB-YLFNIWMLSA-N 437.540 1.808 0 1 IDAF CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)Cc4ccccc4)C[C@H]3N2C1=O 169307839 RMWMSAOQRVQSSL-DARKYYSBSA-N 426.561 1.324 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N[C@H](CCO)c4ccccc4)nc23)N1 205019434 PBHWIXCZBXWVFQ-CCAPLTMGSA-N 434.460 1.415 0 1 IDAF O=C1c2ccc(O)cc2O[C@](CO)(CN[C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(F)cc1 587378074 UGHYSORGMBYEKQ-DLVCFXQMSA-N 435.473 1.398 0 1 IDAF Cc1c(C(=O)N2CC[C@@](O)(Cc3ccc(F)cc3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857591064 FSKXZSOPFHLISV-JOCHJYFZSA-N 436.447 1.476 0 1 IDAF CCCCn1cc(-c2ccc(S[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)ccc1=O 1857651205 SYCYOTOISKTGDR-QAGBHRCTSA-N 435.542 1.516 0 1 IDAF CC(=O)NCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(C(C)C)cc3)S[C@@H]12 2356813872 BVHUIXVNFYFLTH-LFDJNIOPSA-N 434.562 1.056 0 1 IDAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]2(O)C[C@@H]3[C@H](O)C[C@@H](C)C(=O)N3CCCC[C@]12C(=O)OC 2356874151 YTEXKALAJAYHGH-WONNVPMQSA-N 437.533 1.266 0 1 IDAF N[C@H](CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)O)cc1)Cc1ccccc1 28379088 YAGJWDPGPOYDIM-PMACEKPBSA-N 441.553 1.792 0 1 IDAF Cn1c(C(C)(C)NC(=O)c2cnco2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 40392682 LTVWCFDOXHEYKS-UHFFFAOYSA-N 429.408 1.208 0 1 IDAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1C(=O)C1CC1 95880265 CYJQNECOZUVADE-KRXUUXHPSA-N 437.540 1.842 0 1 IDAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 95889255 HADOMIFGGLYOPR-KVSKMBFKSA-N 433.505 1.568 0 1 IDAF CS(=O)(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1 96285677 ZVSCNLIQPZKSFR-UHFFFAOYSA-N 429.568 1.561 0 1 IDAF CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O 101034300 MUGZLFJQWFEYBM-YIVQXCEWSA-N 442.907 1.429 0 1 IDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(N4CCOCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 142261073 WIGYCDOBVUAFNI-ZQGJOIPISA-N 449.931 1.282 0 1 IDAF CN(C)S(=O)(=O)c1cccc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c12 587170806 SSMKSWAMDKHBJY-UHFFFAOYSA-N 426.495 1.773 0 1 IDAF CCN1C(=O)[C@@H]2C=CC=C3C(S(=O)(=O)Nc4cccc(S(N)(=O)=O)c4)=CC=C1[C@H]32 1857774487 XSSZIHRSWRJJSJ-CRAIPNDOSA-N 433.511 1.448 0 1 IDAF C[C@@]12CC[C@H]3c4ccc(O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc4CC[C@@H]3[C@H]1CCC2=O 2356645798 FJAZVHYPASAQKM-OJXJHWIASA-N 446.496 1.383 0 1 IDAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CC(=O)N3CCc4ccccc4[C@@H]23)CC1 13555139 QRCXGXWDRYKEMU-IBTQTXRYSA-N 438.572 1.757 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN21)NCc1cccs1 15707979 DOWRNVVCQGLOHW-LZWOXQAQSA-N 432.571 1.577 0 1 IDAF biogenic Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](C)C(=O)O 26832201 TUXLEAJGNKFQRS-GQWLDOHISA-N 439.512 1.422 0 1 IDAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC/C=C/c1c[nH]cn1 28563755 MKORXOACFPFQHY-VMPITWQZSA-N 441.513 1.651 0 1 IDAF OC[C@@H]1O[C@H](n2cnc3c(NCc4cccc5ccccc45)nc(F)nc32)[C@H](O)[C@@H]1O 36272540 GGRTVQQANDNMAO-MCNSXXNHSA-N 425.420 1.342 0 1 IDAF O=C(NCC1CC1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccc(F)cc1 95880917 YRBWMYWNIGZCMX-XIGKFDRGSA-N 425.460 1.318 0 1 IDAF COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCNC(=O)Cc2ccccn2)O[C@@H]1CO 95907786 AOZMTWDNWAPOQA-HFSMHLIXSA-N 442.516 1.869 0 1 IDAF O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1O[C@@H]1C(=O)O 96917572 LWEKDSQGUMPMSP-QEJZJMRPSA-N 445.432 1.190 0 1 IDAF CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@H]1C[C@H]2C[C@@]2(n2ccc(O)nc2=O)O1 1857551872 QJBQGZOWAGMCEM-WHLSDCQWSA-N 431.382 1.111 0 1 IDAF CN(C(=O)c1cc(Br)c(Br)[nH]1)c1c[nH]c(C(=O)NCC(=O)O)c1 1857641617 OZSWGAAGHYPGEV-UHFFFAOYSA-N 448.071 1.959 0 1 IDAF COC[C@H]1O[C@@H](O[C@@H](CCCCCC(C)=O)CCCCCC(=O)O)[C@@H](O)[C@H](O)[C@H]1O 2356379788 IBDPEULNUMJDEE-FOHMRKQQSA-N 434.526 1.400 0 1 IDAF CCC1=CCN2CC[C@]34c5ccccc5N(C)[C@@H]3[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@H]1[C@@H]24 2356384482 SKLNNXNRHTYMHK-MUWCXKAGSA-N 426.513 1.633 0 1 IDAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccc(C)o2)C(=O)[C@@H]2C[C@H](O)CN23)cc1 2356499620 HGORSZNODNTMTH-PXNSSMCTSA-N 425.485 1.155 0 1 IDAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 763357 UNJXHDXZFUDQGI-PKOBYXMFSA-N 444.532 1.811 0 1 IDAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)[C@@H](O)[C@@H](O)C(C)(C)O4 13436894 XMGJLGOKKNELQY-QGKUPGEISA-N 444.436 1.493 0 1 IDAF biogenic Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1 36152491 XSLXWOXOADEZOG-UHFFFAOYSA-N 432.531 1.966 0 1 IDAF COC(=O)Cn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21 43067821 NRAGTFUFZKVMHP-UHFFFAOYSA-N 427.310 1.182 0 1 IDAF CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@@H](C)CO2 95689740 UQDKPOMZCZHHDG-YZVOILCLSA-N 427.567 1.884 0 1 IDAF CC(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO 95880217 JMRFDIRRGPDTQP-YJMBLLCNSA-N 439.487 1.691 0 1 IDAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccc(Cl)c1)N1CCOCC1 95881721 JHNJYMNWNCZPKL-IVOMFYJKSA-N 443.931 1.524 0 1 IDAF Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)c3ccccn3)[C@@H](CO)O2)cc1 95905933 OBSWVMJTHRGNBS-XKGZKEIXSA-N 433.530 1.397 0 1 IDAF Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1 116640603 UNSSSMUKJOLMJV-LBPRGKRZSA-N 447.473 1.118 0 1 IDAF in-vitro COc1cc2nc(N3CCN(C)CC3)nc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OC 653706027 QGZOOYARNHFVKP-UHFFFAOYSA-N 447.503 1.454 0 1 IDAF C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2nc3ccccc3s2)C1=O 1857554621 VOUHRLHOOMWSAJ-LJQANCHMSA-N 444.494 1.594 0 1 IDAF COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCC[S@@](C)=O 12479487 HZIUGZCTRNVDJB-OJBFSPIRSA-N 436.530 1.955 0 3 IDAF Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](C(C)C)C(=O)N2 756157 RGEOLFAMFKMPFN-SFTDATJTSA-N 444.576 1.887 0 1 IDAF C[C@@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@@H]3[C@@H]1CC[C@H]2O 4096373 MUOHJTRCBBDUOW-FIJOHTIXSA-N 448.512 1.175 0 1 IDAF in-vitro Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12 13675638 LLAPFSUYQVWFDD-NSHDSACASA-N 444.473 1.630 0 1 IDAF CC(C)CN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)[C@H]1CCS(=O)(=O)C1 18272468 RDNOOZGCWVHWPC-WGWNNVQWSA-N 427.563 1.533 0 1 IDAF Cc1cccc2c1O[P@@](=O)(OC[C@@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]1O)OC2 26728111 DBYXXPDVBXGZQA-ROEHCBESSA-N 428.309 1.366 0 1 IDAF C[n+]1ccc(N[C@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)cc1 27523729 PDUYZADPPVNWNK-BOSXTWCSSA-O 441.533 1.296 0 1 IDAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)c1ccccc1F 95904823 XRNCHJXGRGGEOY-BEVDRBHNSA-N 436.505 1.833 0 1 IDAF CN1CCC[C@H]1CCn1nc(C(=O)N2CCOCC2)c2c1-c1ccccc1S(=O)(=O)C2 112942528 RZVAJJKGTYJVOD-INIZCTEOSA-N 444.557 1.794 0 1 IDAF CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]1[C@@]1(C[C@H]23)OCO[C@@]12C[C@H](OC)[C@H]1C[C@@H]4[C@@H]2[C@H]1O 255222308 KCADVYBIMAMDCT-XKVAZESUSA-N 449.588 1.666 0 1 IDAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587095164 YPCPVZMTSXQVBH-LBPRGKRZSA-N 427.427 1.443 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(OCc3ccccc3)c2[nH]1 587223501 WLNWNDBYXKNIBX-GDBMZVCRSA-N 440.456 1.966 0 1 IDAF CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NCCCCCCNC1=O 1911570664 RKGLTAVMFKCLEG-TYPHKJRUSA-N 430.593 1.913 0 1 IDAF CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)[C@H](N2CCOCC2)S3)CC1 20724804 ZRBSZASLOBTMOB-LJQANCHMSA-N 434.518 1.303 0 3 IDAF C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1 14948487 IAGPOWLWJPTTOM-BHDSKKPTSA-N 430.889 1.795 0 1 IDAF COC(=O)C(COCc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC 36179204 AVHMPHZXDFAHEK-UHFFFAOYSA-N 437.470 1.993 0 1 IDAF COc1cc(OC)nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1 167283459 SERHCYCNGCIDFJ-KBPBESRZSA-N 439.451 1.422 0 1 IDAF CCOC(=O)[C@H](C)NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1 219264624 LIQWGCWZZCEOEP-AWEZNQCLSA-N 439.476 1.311 0 1 IDAF COc1cc([C@H](OC)[C@H](CO)O[C@H](CO)Cc2cc(OC)c(O)c(OC)c2)ccc1O 238738325 GGSRTZBCYWZKCQ-LVWPNOBMSA-N 438.473 1.792 0 1 IDAF Cc1c(C(=O)N2C[C@H]3CN(c4ccccc4)C[C@@H]3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857593512 DYRVZSPPZGTPFM-IAGOWNOFSA-N 429.484 1.725 0 1 IDAF CS(=O)(=O)c1ccc(OC[C@@]2(CNC(=O)c3ccc(F)cc3)C[C@H](O)[C@H](O)C2)cc1 2356301539 LXINASCOSBAZLP-CEQLMSFQSA-N 437.489 1.540 0 1 IDAF CCN1C[C@H]2CC[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 2356784027 MYFUTIANCJXPLS-VWJCGKTOSA-N 435.561 1.274 0 1 IDAF C[C@@H]1N=C2N[C@H](CCCC=CCCO)C[C@@H]3CCC(=C1C(=O)OCCCCNC(=N)N)N23 2356807159 WFCHPLXVSQCQJB-KSZLIROESA-N 446.596 1.740 0 1 IDAF O=C(c1cccc(F)c1)N1CCN2C(=O)[C@@H]3C[C@H](SCc4ccco4)CN3C(=O)[C@H]2C1 2356821290 FZDKNDSZBUVUDA-GBESFXJTSA-N 443.500 1.988 0 1 IDAF 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C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccccc1 95856083 KNHKBBCFGVHHOP-WFXMLNOXSA-N 443.548 1.575 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CN(CC2CCOCC2)C1 95867710 HUSJGAJZRUEBSA-LJQANCHMSA-N 449.573 1.465 0 1 IDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccccc1 95884897 VMWRAPYRMBAHKO-HAGHYFMRSA-N 431.558 1.959 0 1 IDAF CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1 95901146 MERMYLQIPPHSCV-UPSSIMKTSA-N 432.517 1.962 0 1 IDAF CN(C)CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1\C(=O)Nc2cc(F)ccc21 101740220 HIVWAJJNTIWRRK-JIBXFAECSA-N 425.485 1.296 0 1 IDAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@@H]1c1cccc(OCc2nonc2C(N)=O)c1 169715876 LGIPAEXJOYCURB-RDJZCZTQSA-N 442.428 1.542 0 1 IDAF COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(O)c(OC)c3)CC2)cc(OC)c1O 202704580 BPARWDJFFGMFDM-UHFFFAOYSA-N 446.456 1.730 0 1 IDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586940210 XBWUAYKFRTUHMJ-NSHDSACASA-N 428.478 1.395 0 1 IDAF COc1ccc(Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957245 TXTSAJZDFQSCHQ-UHFFFAOYSA-N 443.485 1.765 0 1 IDAF COC(=O)[C@]1(CCc2ccc3c(O)nc(O)nc3n2)CN(C(=O)OC(C)(C)C)CCC1=O 587557952 NJECLLSUZJSDLD-OAQYLSRUSA-N 446.460 1.738 0 1 IDAF CC[C@H]1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1c1ccn(C)n1 1857635712 WJBPINNYICOLHT-AWEZNQCLSA-N 442.505 1.494 0 1 IDAF COc1cc2c(cc1O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 2356332395 CLTGLDLWQUZPJU-BZSJJQHNSA-N 448.512 1.257 0 1 IDAF CN1C[C@H](NC(=O)c2cnccn2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356738329 JZUSVFOVIYLEPN-MAUKXSAKSA-N 445.470 1.818 0 1 IDAF Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C)N2CCN(C(=O)c3ccco3)CC2)cc1 20098296 JROFCZWLFUHOTP-MRXNPFEDSA-N 444.517 1.525 0 3 IDAF Cc1ccc(S(=O)(=O)C[C@@H]2OC[C@H](CO)N2S(=O)(=O)c2ccc(C)cc2)cc1 199247133 HVSITWYJEYJZML-LPHOPBHVSA-N 425.528 1.485 0 3 IDAF C[C@@H]1COc2c(N3CCn4cc(C(=O)O)nc4C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 29127232 BSEIHXXYLAZKQU-SECBINFHSA-N 428.376 1.707 0 1 IDAF O=C(N[C@@H]1C=C[C@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@@H]1CO)c1ccncc1 95677259 BQXPJFPCKYJDQK-YPAWHYETSA-N 436.512 1.235 0 1 IDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Cc2ccccc2)O1)NC1CCCC1 95884740 LCEHHOVSJWFFSX-MYGLTJDJSA-N 430.545 1.814 0 1 IDAF O=C(O)C(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 118528079 JIUICJULVOIJQO-UHFFFAOYSA-N 449.916 1.825 0 1 IDAF COc1ccc(CN2CCc3c(cnc(C(=O)NCCC(=O)O)c3O)C2=O)c(OC)c1 169710956 ZNSNDUZVCWHCQP-UHFFFAOYSA-N 429.429 1.207 0 1 IDAF CN(C)c1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)nc2)cn1 1772623399 TYNJBJHMJNPDDR-UHFFFAOYSA-N 437.485 1.577 0 1 IDAF CNC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1 1857562084 JQUFSJVZRPNCQS-OAQYLSRUSA-N 429.521 1.880 0 1 IDAF COCCNC(=O)CC[C@H](NS(=O)(=O)C1CC1)c1nnc(-c2ccccc2OC)o1 1857588396 FYAJXXVCAGXKAN-HNNXBMFYSA-N 438.506 1.411 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3Cl)[C@@H](O)[C@@H]2O1)N1CCC(F)(F)C1 2356540525 ATARGYCPZKVKCF-BPFKQRPKSA-N 430.879 1.973 0 1 IDAF Cn1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)cc1=O 6718607 ZLHOIUNYCFOMBY-UHFFFAOYSA-N 447.204 1.526 0 1 IDAF CC(C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)OC1=O 15201186 SJBHTLCEMGAZPJ-MLOXXFSQSA-N 436.512 1.568 0 1 IDAF COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2C(=O)OCCCCOC3=O)cc(OC)c1OC 27300195 HQRQDAXVQQGUHI-HUUCEWRRSA-N 449.456 1.525 0 1 IDAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)OCCN(CCN)CCO)C2)co1 82069351 BXAGGWJNLSQGIK-GOSISDBHSA-N 444.532 1.298 0 1 IDAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)O2 95660990 SENBFEDGILYSGR-RDTXWAMCSA-N 440.566 1.506 0 1 IDAF CNC[C@@H]1Oc2ccc(NC(=O)c3ccncc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95850241 FZIMPWDREOYZDI-XFQAVAEZSA-N 426.517 1.702 0 1 IDAF O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCCc1ccc2c(c1)OCO2 103261949 FGSGYCVWJAPRRX-UHFFFAOYSA-N 447.469 1.267 0 1 IDAF COc1ccc(-c2cc(=O)c3c(OC)cc(O)c([C@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)c3o2)cc1 238770922 PQCAXFPJKNFIDX-XMJKNXKRSA-N 444.436 1.725 0 1 IDAF CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587452835 PUGHIQJUFCOQKD-UPKQVVFYSA-N 443.477 1.904 0 1 IDAF CCC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772578873 DKWZNQLDENRBKU-QFIPXVFZSA-N 438.536 1.116 0 1 IDAF C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)c1c(O)c([C@@]23CC[C@H](O)[C@@H](O2)[C@H]3O)cn(O)c1=O 2356495559 VWTPXSZEHJMEGW-WSNRTJNUSA-N 431.485 1.712 0 1 IDAF Cn1cc(-c2ncccn2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O 29128752 SNJYYYBGYWMNAU-UHFFFAOYSA-N 446.471 1.749 0 1 IDAF CN(CCOc1cccc(NS(C)(=O)=O)c1)CCc1ccc(NS(C)(=O)=O)cc1 40466934 MHADCCMTRCMDIM-UHFFFAOYSA-N 441.575 1.983 0 1 IDAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccncn1 95675718 MOYKFZGAGJCWIL-YXJHDRRASA-N 433.415 1.267 0 1 IDAF O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21 96286275 LKLRNYYBQWYHND-UHFFFAOYSA-N 432.484 1.262 0 1 IDAF CC1(C)N([O])C(c2ccc(OCC(=O)N[C@@H](CCCCN)C(=O)O)cc2)=[N+]([O-])C1(C)C 103038276 DUIPRZLEIGSYST-INIZCTEOSA-N 435.501 1.239 0 1 IDAF CSc1ccc2c(c1)c(S(N)(=O)=O)c(-c1ccccc1)n2C1=NNC(=S)N[C@@H]1N 169346660 COCHKENCRYGZMO-INIZCTEOSA-N 446.583 1.602 0 1 IDAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)CC(C)C)CC3)nc2c(F)c1OC 210838575 ANCCVZUQUQIEJS-ZDUSSCGKSA-N 434.516 1.780 0 1 IDAF CC(C)C1=C2[C@@H]3CC=C4[C@H](O)[C@@]5(O)CO[C@@H]6O[C@H]([C@@H]4[C@@]6(O)[C@@H]5O)[C@@]3(C)CC[C@]2(C)C=C1 257443653 IFVVQPINBOCQHT-PJVATVDTSA-N 430.541 1.830 0 1 IDAF endogenous,in-man COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)cc1 2356800113 PRNMEQREUWHXQI-SJIHNSMTSA-N 430.409 1.381 0 1 IDAF O=C(NC1CCCCC1)N[C@@H]1CO[C@H]2[C@@H](n3nnnc3-c3ccc4c(c3)OCO4)CO[C@@H]21 2356857728 SMBDUFDZGHOXBK-OHQAAIJDSA-N 442.476 1.408 0 1 IDAF CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO)C1CCCCCC1 2356876334 ZJQFNRKCHMXBQG-CMOCDZPBSA-N 442.641 1.904 0 1 IDAF O=C(CSC1=NN/C(=C2\C=Nc3ccccc32)N1C1CC1)N[C@@H]1CCS(=O)(=O)C1 103773005 GPBQELQLJZNIPD-LOPKLFAVSA-N 431.543 1.446 0 3 IDAF 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CC(C)(C)S(=O)(=O)N1C[C@H]2C(=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)[C@H]1CCO 61943337 MZRDMNVPUKEDFL-OKYOBFRVSA-N 432.542 1.933 0 3 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(O)cc1 61946256 QPXXSBPXMIWUTR-HMFYCAOWSA-N 445.564 1.640 0 3 IDAF CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)N3CCCC4=C3[C@@]2(C(=O)OCC)CCC4)CC1 203468915 RRCKUDNDRVWCJZ-UZUQRXQVSA-N 447.532 1.917 0 3 IDAF O=S(=O)(NCCCCc1c[nH]cn1)NCc1ccc(I)cc1 1895075 SQJQCSZTUKBAGS-UHFFFAOYSA-N 434.303 1.961 0 1 IDAF O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3 13139434 KFLFJDFLCLHVQZ-QKHYKKGASA-N 438.505 1.986 0 1 IDAF CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O 13678675 VJMSHFDGTPCLQR-MEQWQQMJSA-N 426.930 1.306 0 1 IDAF CC(=O)O[C@@H]1C=C(COC(=O)c2ccccc2)[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1O 14489649 VEIATHLYJAZYGB-PLACYPQZSA-N 426.421 1.663 0 1 IDAF biogenic CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)cn1 45257926 KVDRFBPETGPOMO-CVEARBPZSA-N 440.500 1.590 0 1 IDAF investigational CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCN(C)C 82071211 ZASIYMOKNQUYGD-SFHVURJKSA-N 448.545 1.680 0 1 IDAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CN(C(=O)c2cnccn2)C1 95865364 QVCXDRRTJOUJKQ-IBGZPJMESA-N 435.484 1.266 0 1 IDAF CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC[C@@H](O)C4)n3)cc2)CC1 115624465 SBSQKTNDTJGJAB-LJQANCHMSA-N 434.544 1.708 0 1 IDAF C/C=C/C(=O)OC[C@]12CC[C@@]3(C)O[C@@H]3[C@H]1O[C@H]1[C@H](O)[C@@H](OC(=O)/C=C/C)[C@@]2(C)[C@]12CO2 299809969 AORDJAOTTSBDSV-JIAFFZHASA-N 434.485 1.449 0 1 IDAF CC(=O)N1CCC(N2CCC[C@@H]2c2nc(C3=C[C](N4CCOCC4)NC=C3)no2)CC1 2356842444 BGSHQVGPHCLXQA-LJQANCHMSA-N 427.529 1.539 0 1 IDAF Cc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccnc4)[C@@H]32)cc1Cl 2356867830 WWQWHFAZUPJTQS-GYFISPQKSA-N 446.960 1.533 0 1 IDAF O=S1(=O)C[C@H](N2CC=CC2)CN1Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1 199221480 QLZSTRGJQAEEBL-QGZVFWFLSA-N 427.452 1.731 0 3 IDAF C[C@H]1C(c2cn3cnc(C(=O)c4cccnc4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 3943588 MGACFCAUAVTRNC-KBNRHUEMSA-N 438.465 1.675 0 1 IDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 8692631 NDIPFGQEQGJMQI-LOHFZDIYSA-N 443.525 1.607 0 1 IDAF COC(=O)C[C@H]1C(=O)NCCN1Cc1nc(N2CCCC2)c2cc(OC)c(OC)cc2n1 11978791 MVMNNNGLHSBKFJ-INIZCTEOSA-N 443.504 1.111 0 1 IDAF CC[C@]1(O)C[C@H](O)c2cc3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O 14686624 RLOFCHCWEJDFIP-DGIMUSOZSA-N 428.393 1.414 0 1 IDAF biogenic CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)cc1 14948500 WTLFRZGLMDADRS-XIRDDKMYSA-N 436.509 1.922 0 1 IDAF O=C(O)C[C@@H](NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1cccnc1 26150637 VTJWAOVRSHEKTB-OAHLLOKOSA-N 429.502 1.487 0 1 IDAF N=C(N)Nc1ccc(F)c(N2C[C@@H](C(=O)N[C@@H](CC(=O)O)c3cccnc3)CC2=O)c1 26734663 JFZKVQANYRYBMC-WFASDCNBSA-N 428.424 1.211 0 1 IDAF COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1 95676540 UTNFYOAWBFBPFR-CEXWTWQISA-N 429.477 1.222 0 1 IDAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)c3cnccn3)[C@@H](CO)O2)nn1 95678394 WCJFLIIYNCSVNP-QLVMHMETSA-N 438.488 1.472 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccncc1)CC31CN(C(=O)CN(C)C)C1 95867684 OCJWVYYATIBFAT-NRFANRHFSA-N 449.555 1.762 0 1 IDAF CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@H]1[C@@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1O)[C@@H](OC)[C@@H]42 137869016 MZXUDTSYASXIOP-YRYTXJGESA-N 435.561 1.010 0 1 IDAF COCc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@@H](C)CN31 299835065 LOKRLVDIXVYVSI-DRTKUVKGSA-N 432.408 1.004 0 1 IDAF COc1cc(-c2cc(=O)c3c(O)c(O[C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)c(O)cc3o2)ccc1O 2356332923 LORQHSFIQJBWBT-YGQSVLOOSA-N 446.408 1.821 0 1 IDAF CC(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)O)C(C)C 2356380679 OAPXADPUGXUVNF-AABGKKOBSA-N 433.549 1.832 0 1 IDAF COc1ccccc1N1CCN([C@@H]2[C@H](CNCc3ccc(F)cc3)O[C@H](CO)[C@H]2O)CC1 2356851790 QJVQMIBWASXXAO-OLKYXYMISA-N 445.535 1.235 0 1 IDAF CC(C)CCNC(=O)[C@H]1CO[C@@](O)([C@H](Cc2ccccc2)NC(=O)CC(C)C)CN1C 205855283 OTPCTAUZTJAOLK-ZFGGDYGUSA-N 433.593 1.942 0 3 IDAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cnccn2)C1 4546026 IEANHYSJZHCUEU-QKNQBKEWSA-N 426.517 1.596 0 1 IDAF Nc1nc(N2CCN3C[C@@H](COc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585848 LQXFZCGWDUOTIA-HOTGVXAUSA-N 447.503 1.736 0 1 IDAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CCc1ccccc1 13589592 LPNMHHHHHHDQDN-SFHVURJKSA-N 448.497 1.487 0 1 IDAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OCc2cccs2)(C(=O)O)C[C@@H](O)[C@H]1O 13760875 LDBBJCJWSXCQHE-VUCUQBFBSA-N 434.466 1.935 0 1 IDAF Cc1cc(N2CCN[C@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1 35272731 NQPBHEDOJDMNSV-QGZVFWFLSA-N 435.488 1.184 0 1 IDAF CN1CCOC[C@H]1c1nc(C(=O)NCc2cccc(Br)c2)c(O)c(=O)n1C 84394944 PEBWIPMJIWZNLD-ZDUSSCGKSA-N 437.294 1.182 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)[C@@H]2N1Cc1cccnc1 95880184 PPBLHHUWWGFMIV-OPWAOVGMSA-N 434.540 1.966 0 1 IDAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(N)ncc2[nH]1 586934497 CROJTAIUCQQTRD-GFCCVEGCSA-N 443.938 1.648 0 1 IDAF COc1ccc(Cc2nc3ccc(CCO)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956737 GRXWOCRLDMWXFA-UHFFFAOYSA-N 431.514 1.718 0 1 IDAF O=C1c2ccc(O)cc2O[C@](CO)(CN[C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(F)cc1 587378075 UGHYSORGMBYEKQ-JJXUHFIVSA-N 435.473 1.398 0 1 IDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)CCC4=O)CC3)cc21 40424574 PGMSSRMRNMXRQC-UHFFFAOYSA-N 430.436 1.087 0 1 IDAF O=C(O)Cn1nc2n(Cc3ccc(Br)cc3)c3ccccc3n2c(=O)c1=O 49070687 GKXKWBCARCSQKS-UHFFFAOYSA-N 429.230 1.706 0 1 IDAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCC[C@H](N3CCNCC3)C2)nc1 73273909 DYBVVKGMMMWRHW-KRWDZBQOSA-N 433.582 1.107 0 1 IDAF COc1ccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccccn3)O[C@H]2CO)cc1 95906752 COYRZIMCDQBJMO-AABGKKOBSA-N 426.473 1.603 0 1 IDAF Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)C[C@@H](F)C4)nc23)c(C(F)(F)F)n1 473090931 BDINNDSKMNVIGU-NXEZZACHSA-N 426.378 1.609 0 1 IDAF COc1cc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2cn1 586940476 TZPAYQQBQVSVPJ-KRWDZBQOSA-N 429.502 1.917 0 1 IDAF NS(=O)(=O)c1cccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc12 586946064 GEYCCLADAMTCFV-ZDUSSCGKSA-N 436.515 1.335 0 1 IDAF Cc1cnc(CN2C[C@@H](C)[C@](F)(c3nc4c(cnn4C4CCOCC4)c(=O)n3C)C2)cn1 1857770913 UEPOGGQOYZHDRI-PEBXRYMYSA-N 441.511 1.897 0 1 IDAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(OC)cc1 2356286464 XEFIALHHTASECL-YRPNKDGESA-N 437.606 1.795 0 1 IDAF OC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@@H](N2CCOCC2)[C@H]1O 2356301353 AZJJGOQOFMAZJT-QPXUXIHVSA-N 448.510 1.788 0 1 IDAF O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccccc1Cl 2356543124 GQIOMZKYONIKIM-LNRXMEIDSA-N 445.947 1.381 0 1 IDAF CS[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 2356634726 MNKYNHDZSCISPZ-OARQBCSESA-N 437.514 1.413 0 1 IDAF OC[C@@H](O)COCn1nncc1Cn1ncc2c(SCc3ccccc3)ncnc21 1656914 WHWAKZREZVVHIE-MRXNPFEDSA-N 427.490 1.086 0 1 IDAF Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1 13818819 DKYPVSNRCJTELW-UHFFFAOYSA-N 431.500 1.981 0 1 IDAF OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O 38655623 IQEOTLLQIVAVCU-ZDXOVATRSA-N 433.468 1.717 0 1 IDAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O 82166281 GUWVMLUMKAORQB-FQEVSTJZSA-N 430.549 1.787 0 1 IDAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cccnc1 95905240 CPSQSDGHTZCQHA-NZSAHSFTSA-N 437.493 1.228 0 1 IDAF COCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 96170070 AKRODORBCFIPKJ-UHFFFAOYSA-N 425.493 1.188 0 1 IDAF COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCCCO)cc1Cl 299823592 RECLIWYSXXJJLO-HNNXBMFYSA-N 449.939 1.824 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(SC(F)(F)F)cc2[nH]1 587217623 CCZOMDDUGSUIAT-WPRPVWTQSA-N 434.396 1.999 0 1 IDAF CCS(=O)(=O)c1ccc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2c1 587227434 MMMAIGSGXDFBKU-UHFFFAOYSA-N 430.486 1.899 0 1 IDAF COC(=O)[C@]1(CC(=O)c2cnn(C)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962982218 WQUIAIGLUHZHLC-KZULUSFZSA-N 427.791 1.592 0 1 IDAF COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NC(=O)c3cnccn3)CN(C)C(=O)C2)cc1 2356421922 ZDPBAYZNYMPLSP-ZWKOTPCHSA-N 439.516 1.549 0 1 IDAF C[C@]12[C@@H](O)C[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 2356422987 ZPIIXVYSZMGSSR-HYLXVNNWSA-N 432.513 1.363 0 1 IDAF COc1ccc(-c2coc3cc(O[C@@H]4C[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1 2356594451 AHVGRDMMMLZUJT-WEQCQOBPSA-N 444.436 1.017 0 1 IDAF CN(CCc1ccccc1)[C@@H]1[C@H](CNC(=O)c2ccc(F)c(Cl)c2)O[C@H](CO)[C@H]1O 2356852858 QUCDZHWSPXMZDX-DOIPELPJSA-N 436.911 1.873 0 1 IDAF CCCCC(=O)N(C)c1c(C)nc2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn12 61925615 PKVZOZOJFGLILX-UHFFFAOYSA-N 449.577 1.903 0 3 IDAF CCOC(=O)Cc1nc(N2CCN(C(C)=O)CC2)c2c(C)c(C(=O)OCC)sc2n1 206493120 XKLFZJHJOFKJIC-UHFFFAOYSA-N 434.518 1.951 0 3 IDAF O=C(CCc1ccc(O)cc1)C[C@H](CCc1ccc(O)cc1)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 14860201 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CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1C(=O)C1CC1 95879804 UPFZIMFEBREHCD-RMVXJAJNSA-N 425.529 1.842 0 1 IDAF COc1cccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccccn3)O[C@@H]2CO)c1 95906186 VIJXAPQWZHATHO-SLFFLAALSA-N 428.489 1.827 0 1 IDAF Cc1cc(N2C[C@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]32)nc(N(C)C)n1 145615066 WTHWKCWNBUNRAF-DNVCBOLYSA-N 436.495 1.922 0 1 IDAF CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)[C@@H]1CC[C@@H]3C(=O)N(CC)C(=O)N[C@H]3C1)CC2 618014710 YQSUUWMQIGXFQA-PVAVHDDUSA-N 448.545 1.231 0 1 IDAF C[C@H](SC[C@@H]1NC(=O)[C@@H]2[C@@H](N1)SC[C@@H]2c1ccccc1)C(=O)NCC(=O)NC1CC1 618014933 OQHKKVJUJQVXAK-KHPXVMJASA-N 448.614 1.021 0 1 IDAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCC(=O)N1CCNCC1 1857754915 CWZCSGSKLRWZIA-UHFFFAOYSA-N 446.577 1.387 0 1 IDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ccc(F)cc4)[C@@H](O)[C@@H]3O2)cc1 2356421987 BKDIXJYYROZDDX-BRUFLCKMSA-N 444.503 1.916 0 1 IDAF Cc1cc(Cl)c(O)c2c(=O)c3cc(Cl)n([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c3oc12 2356692654 GJZWQCRFWFXIHE-JOTXFBKASA-N 446.239 1.041 0 1 IDAF O=C(Nc1cccc(Cl)c1)N[C@@H]1C[C@@H]2C(=O)NC[C@@H](CCC(=O)N3CCCC3)N2C1 2356822679 FXVIVOKBKWMPPR-KZNAEPCWSA-N 433.940 1.805 0 1 IDAF COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)ccc1OC(CO)CO 14689368 OMSJTUGBHSQCRP-XMSQKQJNSA-N 434.485 1.570 0 1 IDAF biogenic O=C(N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1Oc1ccc2c(c1)OCO2)c1ccccc1 25220355 XAJYZLYNAPRMQA-PDWMJMLSSA-N 437.412 1.331 0 1 IDAF biogenic CCCNC(=O)c1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC 38151282 RTARWHFLZAVWIK-UHFFFAOYSA-N 434.518 1.536 0 1 IDAF Nc1ccn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)n1 72173189 KHWPEBXHFVHFGJ-AZUAARDMSA-N 449.463 1.757 0 1 IDAF Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2F)n1 95561193 BNLCXVRYPIGTBM-HKUYNNGSSA-N 444.580 1.705 0 1 IDAF COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)O)O[C@H](CO)[C@H]2O3)c1 95899810 RCOZULGMWMMNJR-QTRJSKNGSA-N 449.481 1.965 0 1 IDAF CCC(=O)[C@H]1C(=O)[C@H](C[C@@H]2C(=O)[C@@H](C(=O)CC)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O 169719651 OLUHZGASAASKLT-HGSJOUDDSA-N 432.469 1.294 0 1 IDAF CC(C)(C)[C@H](F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21 210645911 RTNZALLHHOYHOQ-VDNDLQMASA-N 429.496 1.625 0 1 IDAF COc1cc2nc(N3CCCN(C)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 299875797 DNBCRJCVWUUMHN-INIZCTEOSA-N 428.537 1.870 0 1 IDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586940209 XBWUAYKFRTUHMJ-LLVKDONJSA-N 428.478 1.395 0 1 IDAF CC(C)(C)[C@@H](O)C(=O)N1CCS[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 653743776 QFBSDGPWOAGAIV-YOEHRIQHSA-N 438.941 1.240 0 1 IDAF C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCCN(C)C)cc2=O)CC1)c1ccccc1 1857771448 RLZJEGKGIHARPJ-LJQANCHMSA-N 441.576 1.764 0 1 IDAF CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCn4c3nc3ccccc34)ccc21 6577936 RSNZCBCEVOXGBH-UHFFFAOYSA-N 442.453 1.716 0 3 IDAF CC(C)C[C@H](NC(=O)[C@@H](C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@H]1O 13819328 HHHCHMWEUVMQER-GGNOIXCSSA-N 427.501 1.921 0 1 IDAF CC[C@]1(O)CCc2c(O)c3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O 14686636 KNIAXJGXAWPJDT-ZHRRBRCNSA-N 428.393 1.628 0 1 IDAF biogenic O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2CC3)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 25978769 COQWDTHYTCXEBF-RDGPPVDQSA-N 431.562 1.132 0 1 IDAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCNCC1 84669778 ZKNKFCJQZHKUEL-AEFFLSMTSA-N 438.525 1.026 0 1 IDAF O=C(N[C@@H](CC1CC1)C(=O)NN1CC[C@H](O)C1)c1ccc(C2CC2)c(OCC2CC2)n1 143387246 CGQUCWYHTAARRN-PXNSSMCTSA-N 428.533 1.744 0 1 IDAF N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CC(=O)N2CC[C@@H](F)C2)[C@H]1c1cc(F)ccc1F 205420405 FHVSRZATIGXZJU-GDVTWYKTSA-N 448.493 1.717 0 1 IDAF C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CCC=CC[C@@H](CC(=O)NCCO)C(=O)N1 299813904 KDODNZUZOWRBPF-NEWSRXKRSA-N 434.508 1.887 0 1 IDAF NS(=O)(=O)c1ccc(CCc2nc3cc(I)cnc3[nH]2)cc1 586929721 HTWRCQIIWLNWGN-UHFFFAOYSA-N 428.255 1.995 0 1 IDAF Cn1nc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c(I)c1C(=O)O 587180727 XZURIGMFXZBUOT-NSHDSACASA-N 426.174 1.990 0 1 IDAF O=C(O)[C@H]1CCCCN1S(=O)(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587563586 UDHXIKCODBOQEA-OAHLLOKOSA-N 430.442 1.731 0 1 IDAF CCN1CCN(c2c(F)cc3c(c2OC)N(CCCCCN)C[C@@H](C(=O)O)C3=O)CC1 1857638422 RGSBPFMGGAURGF-MRXNPFEDSA-N 436.528 1.809 0 1 IDAF O=C(N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1)c1ccco1 2356321449 NWGYVLHECRMROS-RWQQGDIJSA-N 449.427 1.381 0 1 IDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ncccc4C)[C@@H](O)[C@H]3O2)cc1 2356626985 RLTYBJVUWUOSDV-RQHRSVNKSA-N 441.528 1.481 0 1 IDAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3)C2)C(=O)N1Cc1cccc(Cl)c1 2356742178 YPYCYDULNRHEHG-WOJBJXKFSA-N 425.916 1.899 0 1 IDAF COc1ccc(C(=O)N[C@@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCCCC4)N3C2)cc1 2356868685 XEOKSJOGULWBMY-GGPKGHCWSA-N 428.533 1.159 0 1 IDAF CCC(C)(C)NC(=O)CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 4848697 CXPAQDDCMQURAX-MRXNPFEDSA-N 425.551 1.277 0 3 IDAF CC(C)OC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 61945638 IKLKAEKDATVYNM-BQFCYCMXSA-N 425.530 1.279 0 3 IDAF O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO 61948332 NSUMOVJWMPQMTN-MTMPDLSVSA-N 446.519 1.983 0 3 IDAF COC(=O)[C@H](C)N[P@@](=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1 26002533 JIQWPHCYEYORRP-GNDSEDMPSA-N 434.393 1.806 0 1 IDAF COCCNC(=S)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1 43527411 PVKMWOKJRARHSN-XQBPLPMBSA-N 449.640 1.769 0 1 IDAF biogenic O=C(CO)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1 82061117 QZWRXJVCDBZIMU-BDTNDASRSA-N 437.540 1.145 0 1 IDAF CC(C)C1=C2[C@H]3CC=C4[C@@H]5[C@@H](O[C@@H]6OC[C@@](O)([C@@H]4O)[C@@H](O)[C@]65O)[C@@]3(C)CC[C@@]2(C)C=C1 100776831 IFVVQPINBOCQHT-HSZZYMQTSA-N 430.541 1.830 0 1 IDAF endogenous,in-man CN(C)C(=O)c1cc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cs1 205023943 RTNMQKXKAVOFRY-RZNTYIFUSA-N 437.485 1.914 0 1 IDAF O=C(O)CSc1ncccc1-c1nc2cc(C(=O)N3CCN(CCO)CC3)ccc2[nH]1 586969296 VPGJZIQPZAFQQL-UHFFFAOYSA-N 441.513 1.552 0 1 IDAF N[C@@H](Cc1nc2cc(Br)cc(Cl)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587221079 URYDTPXYFQWCRE-IUCAKERBSA-N 447.673 1.283 0 1 IDAF CC(=O)[C@H](C)N1[C@H](CN(Cc2ccccc2)Cc2ccccc2)N[C@H]2[C@@H]1C(=O)NC(=O)N2C 618015880 POVHJUAJXGQACO-XCYUPCBOSA-N 449.555 1.774 0 1 IDAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)CC(=O)N1CCOCC1 963154431 XPFVLYVRQPZGKN-DJJJIMSYSA-N 425.507 1.854 0 1 IDAF COc1ccccc1N1CCN(C(=O)[C@@H]2O[C@H](CCN3CCC(O)CC3)CC[C@H]2O)CC1 2356300298 GMGUCQDAQKYJML-XKCSPQBFSA-N 447.576 1.099 0 1 IDAF CSCC[C@@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1)C(=O)O 15958264 YPNGHVORCMSPKR-PKOBYXMFSA-N 446.573 1.599 0 1 IDAF biogenic CS(=O)(=O)Nc1ccc(N2CCN(C[C@@H](O)CONC(C3CC3)C3CC3)CC2)cc1 26726971 CHTQMTFTQMLIBL-HXUWFJFHSA-N 438.594 1.251 0 1 IDAF O=C(CCOc1ccc(C(=O)N2CCNCC2)cc1)N1CCC(Cc2c[nH]cn2)CC1 28570885 WECKZQVIMSFZDE-UHFFFAOYSA-N 425.533 1.705 0 1 IDAF C[n+]1ccc(N[C@@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)cc1 40719074 PDUYZADPPVNWNK-NHAYFPRASA-O 441.533 1.296 0 1 IDAF CC(C)c1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccc(F)cc3)[C@H](CO)O2)nn1 95906258 SAURXEQFVCKCQE-SUMDDJOVSA-N 426.514 1.818 0 1 IDAF C[C@@]1(C(=O)N[C@@H]2CCNC2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 143259952 BBLNRBKDXAXPFZ-QRQCRPRQSA-N 435.536 1.910 0 1 IDAF CC[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@H](CC(=O)O)C(=O)O 144400008 VZLDWAUEVAUTSW-IAQYHMDHSA-N 445.428 1.396 0 1 IDAF CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)Nc4ccccc4)C[C@H]3N2C1=O 169307846 SFWWLOMMXDEODW-HHUCQEJWSA-N 427.549 1.787 0 1 IDAF N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1 253636583 SCKICTTYVVYRPZ-RBOXIYTFSA-N 437.459 1.997 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Cl)cc(Br)c2[nH]1)C(=O)O 587220183 QGIXUNOATJAKRT-RKDXNWHRSA-N 447.673 1.283 0 1 IDAF O=C(O)C1CCN(S(=O)(=O)c2cccc(-c3ccc4c(O)nc(O)nc4n3)c2)CC1 587562691 IOZNSUUJUAXBHE-UHFFFAOYSA-N 430.442 1.588 0 1 IDAF C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 777361 SVIUSFRPISISJG-OPYAIIAOSA-N 440.544 1.643 0 1 IDAF O=C(O)C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC3=NCCN3)c2)C1)c1cccnc1 13918826 OSFFDUZCJDKYFG-YJBOKZPZSA-N 436.472 1.138 0 1 IDAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)O 36216306 CQWPAUCCWVZJGU-VQTJNVASSA-N 425.485 1.033 0 1 IDAF CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC/C=C\CCNC1=O 38149666 VUISZJVAGAWZGH-KPDANINYSA-N 444.576 1.395 0 1 IDAF CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)NCCN1CCOCC1 82061603 HUBWXOPOIGBANH-QFIPXVFZSA-N 445.608 1.031 0 1 IDAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 95889493 HZEOXPSXHBTTFU-YJLNNSPDSA-N 442.472 1.752 0 1 IDAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccc3)O[C@H](CO)[C@H]1O2 95899445 YVTBGWIZNUOCEY-ISYUWZRGSA-N 440.496 1.972 0 1 IDAF CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1 95900403 FIBNIYVZMCRVDE-HBPKQZLHSA-N 446.525 1.960 0 1 IDAF CN(C)CCn1c(=O)/c(=C\c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccccc21 101744164 DYQUPEWWEWCFBW-JCJBZHQWSA-N 435.505 1.180 0 1 IDAF CC(C)Nc1nc(-c2ccc(N3CCN(C(=O)CO)CC3)cc2)cc2ncn(C)c(=O)c12 115622333 ZJQSVHOPNMFBLQ-UHFFFAOYSA-N 436.516 1.457 0 1 IDAF Cc1c(C(=O)N2CCN([C@H]3C[C@H]3C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857612653 QNPWKYZBGXJJRZ-HIFRSBDPSA-N 435.410 1.225 0 1 IDAF O=C(O)c1ccccc1C(=O)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 1857633134 REVSCLZQAYUVAB-UHFFFAOYSA-N 434.382 1.075 0 1 IDAF O=c1c2cc(Br)ccc2n(Cc2cn(Cc3ccc(F)cc3)nn2)c(=O)n1O 1857766938 ZAPISDCVIGOTIB-UHFFFAOYSA-N 446.236 1.990 0 1 IDAF C=C1C(=O)N2c3ccccc3[C@@]34C[C@H]5C(=O)N(CN1[C@@H]23)[C@@H](O4)c1nc2ccccc2c(=O)n15 2356790015 DZTUZCHKBOYBKM-NSXWQBIQSA-N 439.431 1.567 0 1 IDAF CSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 9012616 QXJUHVKDXVNFBY-BTRQGYIVSA-N 435.590 1.802 0 3 IDAF biogenic Nc1nc(N)c2cc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 27215169 RGUQKUKRLMXLCM-OAHLLOKOSA-N 438.444 1.022 0 1 IDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Nc4ccccc4)nc32)[C@@H](O)[C@@H]1O 29406051 WYCWBDKQPDPEEL-DZIWXPPMSA-N 426.477 1.536 0 1 IDAF CCCOCCn1c(=O)c(NCC(=O)N(C)C)nc2ccc(-c3ccc(OC)nc3)nc21 43019838 FEJHHCQVEXFDPS-UHFFFAOYSA-N 440.504 1.789 0 1 IDAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2 95732408 YMXRISRBAYOBDY-QMDRAINUSA-N 439.516 1.897 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccncc1 95838291 QXBLKCOAOVMUQM-WAOWUJCRSA-N 430.553 1.330 0 1 IDAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CN(S(=O)(=O)c2ccccc2)C1 95865323 NTGBACPNSWXERI-SFHVURJKSA-N 427.526 1.766 0 1 IDAF NC[C@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 96177844 XHWNNTCWPWPGMD-QAPCUYQASA-N 435.536 1.992 0 1 IDAF CC(=O)O[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@]1(O)COC(=O)c1ccccc1 137390335 WBFAMVDHSGIPNA-QTDGGUCWSA-N 426.421 1.663 0 1 IDAF Nc1nc(NCCC23CC4CC(CC(C4)C2)C3)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13823909 NZTGXHDFIDBCMK-DNZVOROCSA-N 444.536 1.038 0 1 IDAF Nc1ncnc2c1c(C1=C[C@@H](O)CC=C1)nn2C1=CCCC([P@](=O)(O)CC(=O)O)=C1 26833178 IBWJTXKJZYMQCA-ZDUSSCGKSA-N 429.373 1.986 0 1 IDAF COC(=O)Cn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205724 QNOGAYYQVCYQAB-IAGOWNOFSA-N 441.488 1.663 0 1 IDAF CCNC(=O)N1CCC(N2CCC[C@H](C(=O)N3CCN(c4cccc(C)n4)CC3)C2)CC1 89454864 XIGQEQBDPIRPOG-FQEVSTJZSA-N 442.608 1.945 0 1 IDAF O=C1NC(=O)[C@@H](Cc2ccc(OCCNc3ncccc3OS(=O)(=O)O)cc2)S1 95618712 HOMPAUSQZJYDFA-CQSZACIVSA-N 439.471 1.648 0 1 IDAF world O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)Nc1nccs1 95887140 VRYAUKFZDYSKTM-XLAORIBOSA-N 431.514 1.921 0 1 IDAF Cc1noc(C)c1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21 95887309 XOXZVIQHUYDNGA-XDNAFOTISA-N 436.509 1.349 0 1 IDAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)N1CCCCC1 95887745 HWBWJNULPIZKLY-BURNTYAHSA-N 434.508 1.978 0 1 IDAF CC(C)C1=C2[C@H]3CC=C4[C@H]5[C@@H](O[C@@H]6OC[C@@](O)([C@@H]4O)[C@@H](O)[C@]65O)[C@@]3(C)CC[C@@]2(C)C=C1 100776835 IFVVQPINBOCQHT-FBHFLCCGSA-N 430.541 1.830 0 1 IDAF endogenous,in-man CN(C)CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(Cl)cc21 101740227 POLVXHOAVDOFQQ-JIBXFAECSA-N 441.940 1.810 0 1 IDAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(CNS(=O)(=O)c4ccccc4F)CC1)[C@@H](C3)C2 473082817 LKHAHWGVPJFLCN-UAASOLKGSA-N 449.548 1.681 0 1 IDAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)CC1 586956982 NPYDSLDJBPBGDK-UHFFFAOYSA-N 427.486 1.182 0 1 IDAF COc1ccc(CCn2cc(C(=O)NCCCCNC(=N)N)nn2)cc1Br 653790976 ULUZNXCLKBMCDX-UHFFFAOYSA-N 438.330 1.285 0 1 IDAF CC(C)(C)c1[nH]cnc1/C=c1\nc(O)/c(=C/c2cccc(C(=O)N3CCOCC3)c2)nc1O 1857756800 CDFHNBVUHQOTPU-BKHHGCLFSA-N 449.511 1.038 0 1 IDAF O=C(CN(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1 903610 RPGDLXDMTCRZDQ-LJQANCHMSA-N 444.511 1.936 0 3 IDAF COc1ccc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(NCCN(C)C)ncnc43)C2)cc1 61898776 UFFOVLDLOIFTKO-RBUKOAKNSA-N 441.536 1.200 0 3 IDAF CSC[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15969722 NOYPLWXKHCPAQM-SJORKVTESA-N 427.482 1.406 0 1 IDAF biogenic COc1ccc(-c2cc(=O)c3c(OC)cc(O)c([C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)c3o2)cc1 59735714 PQCAXFPJKNFIDX-HEFLJDAHSA-N 444.436 1.725 0 1 IDAF O=C(O)[C@H]1[C@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)NC1CCCC1 95880324 BXRRWUXOCAVVBW-GDAAHCPNSA-N 439.472 1.006 0 1 IDAF C[C@@H](Oc1ccccc1S(C)(=O)=O)C(=O)NC[C@@H](O)CN1CCc2ccccc2C1 218916156 GZMFSSDKXMYHOU-VQIMIIECSA-N 432.542 1.393 0 1 IDAF C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(=N)[nH]c3cc(F)ccc32)n1 1857654499 YOHWFCAJLSLBIS-GFCCVEGCSA-N 446.508 1.626 0 1 IDAF Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc1Cc1cc2c(s1)CCN(C#N)C2 1857656591 CSNQRNLDJGBNRX-VOFPXKNKSA-N 448.516 1.684 0 1 IDAF C[C@@H]1[C@H](CO)O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H]1O 2356306118 DPZCCUZKMZYPBQ-SJIHNSMTSA-N 430.409 1.325 0 1 IDAF CCCC(=O)[C@H]1C(=O)[C@@H](C[C@H]2C(=O)[C@@H](C(=O)CCC)C(=O)C(C)(C)C2=O)C(=O)[C@@H](C)C1=O 2356686974 ZJHRUSPPIPIFIA-DVKYCARXSA-N 446.496 1.684 0 1 IDAF OC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H]1O 20465414 FQZLBKKFHHBRGJ-WZYRSQIMSA-N 449.954 1.880 0 1 IDAF biogenic COC(=O)c1cn([C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc(C(F)(F)F)cc4)CO[C@H]32)nn1 25424343 XQVRFLRWSFTCDL-YJNKXOJESA-N 426.351 1.221 0 1 IDAF biogenic O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccon3)s2)CCN1CCNc1ccncc1 25982461 CRGKKHZSTBBBTA-HNNXBMFYSA-N 433.515 1.789 0 1 IDAF COc1ccc(CC2=NN3C(=NN(C(C)=O)[C@@]3(C)c3ccccc3)N(NC(C)=O)C2=O)cc1 84597014 ZBMBCRFIBFCNTG-HSZRJFAPSA-N 448.483 1.795 0 1 IDAF CC(C)CN(C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)[C@@H]1CCS(=O)(=O)C1 100117136 RDNOOZGCWVHWPC-HMSXATMWSA-N 427.563 1.533 0 1 IDAF CC(=O)O[C@H]1C(=O)O[C@@H]2O[C@@]34C(=O)O[C@H]5C[C@@H](C(C)(C)C)[C@]21[C@@]53C[C@@H]1OC(=O)[C@H](C)[C@@H]14 101121245 IOAIEQUCGXRBBY-LFBZYJQKSA-N 434.441 1.116 0 1 IDAF CN(C)CCn1c(=O)/c(=C/c2ccc(F)cc2F)s/c1=C1\C(=O)Nc2cc(F)ccc21 101748816 HBKXRVHFTRNXDN-FTLFRSIOSA-N 445.466 1.869 0 1 IDAF NS(=O)(=O)c1ccc(F)c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587141534 SCMJQJHZGCSGGM-UHFFFAOYSA-N 440.478 1.037 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)c(F)cc2[nH]1 587218517 HFIAMCRVTATVDZ-RKDXNWHRSA-N 431.218 1.289 0 1 IDAF NC(=O)CN1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1 653791328 JUMWGPOHTYMHGL-UHFFFAOYSA-N 443.555 1.704 0 1 IDAF COc1cc(NC(=O)Cn2nc(CC(=O)O)c3ccccc3c2=O)cc(OC)c1OC 13449105 WDPXWCILFVBQGU-UHFFFAOYSA-N 427.413 1.688 0 1 IDAF Cc1c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12 15955038 XGXOZGUERVOFMS-CYBMUJFWSA-N 439.852 1.411 0 1 IDAF biogenic O=S(=O)(Cc1ccccc1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1cc(-c2ccccn2)nn1 25426573 NBOZJLVZHQEBPY-FYQPLNBISA-N 427.486 1.167 0 1 IDAF biogenic COc1ccc(/C=C/CSc2ncnc3c2cnn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 49124881 MOYRXWLXGXLDGF-IILNEGGASA-N 430.486 1.252 0 1 IDAF CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc2ccccc2N)cs1 82071023 PHFDTLQVTHOLCK-HNNXBMFYSA-N 435.575 1.529 0 1 IDAF O=c1c(NCc2ccccc2)c2n(c(=O)n1CCN1CCOCC1)[C@@H](c1ccccc1)CN2 82208621 YHUKKLSYHVNWRH-OAQYLSRUSA-N 447.539 1.969 0 1 IDAF CC[C@H](C)[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O 84403307 WTSUORVXGQZWOK-NHYWBVRUSA-N 438.492 1.450 0 1 IDAF CC(C)N1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@H]21 95593909 FEJZSXFKTBNPQX-KRWDZBQOSA-N 428.464 1.519 0 1 IDAF CO[C@H]1[C@@H]([C@H](CC(N)=O)NC(=O)Nc2ccc(C)c(Cl)c2)O[C@@H]2OC(C)(C)O[C@H]12 103295093 PUOPVUNAOOSCGV-BMQFZULRSA-N 427.885 1.905 0 1 IDAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1CCCN1C(=O)[C@H]2[C@H](N=CN2C)N(C)C1=O 587651128 LEVWDSJLMOXUKQ-QZTJIDSGSA-N 431.518 1.375 0 1 IDAF COc1cc2c(cc1OC)[C@]1(CN=CNC1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963774257 GJDZJJGUDWVBJS-DEOSSOPVSA-N 446.463 1.806 0 1 IDAF CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@]1(O)CO 2356592674 GGDYOYOEMNQXNC-BVNLLZHESA-N 442.505 1.696 0 1 IDAF CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)c3cnccn3)C2)cc1 4547924 SYNYVGVWDUCGJD-AZUAARDMSA-N 426.517 1.683 0 1 IDAF N=C(N)c1ccc(CCC(=O)O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1 13518285 DGVKKEJKOXZCER-UHFFFAOYSA-N 439.516 1.794 0 1 IDAF O=C(c1ccco1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 28653170 NBKJVOPKYNKTGD-INIZCTEOSA-N 440.435 1.998 0 1 IDAF CCN(CCN(CC)S(=O)(=O)c1ccc(O)cc1)S(=O)(=O)c1ccc(O)cc1 45357759 XFQCLEYXEMOVJZ-UHFFFAOYSA-N 428.532 1.819 0 1 IDAF O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO 95904621 OHZKLWMFKAJXRA-ZWOKBUDYSA-N 449.504 1.378 0 1 IDAF O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CC[18F])CC2)C(=O)N1 101467577 BRXGWWVUCIZYMM-VNRZBHCFSA-N 425.451 1.627 0 1 IDAF COCCOc1cc2c(C)c(CCC(=O)N3CCN(C)CC3)c(=O)oc2c(C=O)c1O 165581106 GEGOJRXIPJHSDX-UHFFFAOYSA-N 432.473 1.351 0 1 IDAF COC(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)[nH]c2c1OC 586936108 NTEKJTOJRXXAQV-BDJLRTHQSA-N 449.485 1.767 0 1 IDAF Cc1c(C(=O)N2C[C@@H]3CC[C@H](C2)C3(O)C(F)(F)F)cnn1-c1nc(=O)c2cccn2[nH]1 1857593602 RAKBPNXTYOBFAT-HWRGOXINSA-N 436.394 1.292 0 1 IDAF C[C@H]1[C@H](C)CCC[C@H]1NC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 251920114 UPTOPFRVQHSYLM-ZIFCJYIRSA-N 443.610 1.723 0 3 IDAF Cn1cc(C(=O)NCCCO)c(Nc2ccc(I)cc2F)cc1=O 6718608 IBQHEUNEKDNNRF-UHFFFAOYSA-N 445.232 1.985 0 1 IDAF CC(C)C[C@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819123 WIYBIQZLIVGWQF-BSRJHKFKSA-N 428.485 1.890 0 1 IDAF O=C(NCCCN1CCOCC1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 20557043 NIBYVZZQFWRQPY-UHFFFAOYSA-N 441.580 1.608 0 1 IDAF CN(C)CCCn1nc2c3c1ccc1c(=O)n(CCN(C)C)c(=O)n(c13)-c1ccccc1-2 27748154 BVIJNICSWDDPID-UHFFFAOYSA-N 432.528 1.996 0 1 IDAF CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2)CC1 28652698 WHXRJWMQGMTYSN-UHFFFAOYSA-N 440.548 1.435 0 1 IDAF O=C(c1ccc2c(=O)n(C[C@@H]3CCCO3)c(=O)[nH]c2c1)N1CCN(Cc2ccccc2)CC1 34858090 AXXZGIPEZWUBFS-FQEVSTJZSA-N 448.523 1.827 0 1 IDAF Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(Br)c3)C2)cc1F 49032902 ATZVSSYRFNGGBF-QWRGUYRKSA-N 431.287 1.799 0 1 IDAF CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1 82196392 PVFZXPDDRLXKEF-OAHLLOKOSA-N 443.548 1.828 0 1 IDAF CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95888864 XJZRETMFQIZDGN-RPVQJOFSSA-N 426.429 1.584 0 1 IDAF N#Cc1cccc(Nc2nc(NCC(F)(F)F)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205017618 OSBNRKNKTAFDGT-XGICHPGQSA-N 443.349 1.894 0 1 IDAF CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@@]1(C[C@H]23)OCO[C@@]12C[C@H](OC)[C@H]1C[C@]4(O)[C@@H]2[C@H]1OC 255219515 IHKHAWFZFAIWRL-NJKATMGOSA-N 449.588 1.808 0 1 IDAF O=C(O)Cn1cc(I)c(-c2nc3cc(-n4cnnn4)ccc3[nH]2)n1 587184569 CLHHXKWTUCYQFE-UHFFFAOYSA-N 436.173 1.091 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(SC(F)(F)F)cc2[nH]1)C(=O)O 587218398 GOOCTAYGHXZZSI-SCZZXKLOSA-N 434.396 1.479 0 1 IDAF COc1cc2c3c(c1)O[C@](C)(CCCCN1C(=O)[C@H]4[C@H](N=CN4C)N(C)C1=O)[C@@H](C2)C3=O 587436470 ROUXTJQQQYLIBE-NHNNZEKSSA-N 440.500 1.934 0 1 IDAF C[C@@H]1CN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C[C@@H]1C 1857606049 QKIHHGPTFWWAHI-PHIMTYICSA-N 428.898 1.107 0 1 IDAF CC(=O)O[C@@]1(C)[C@H]2CC3=C(C)C(=O)O[C@]3(O)C[C@@]2(C)CC[C@H]1OC(=O)[C@](C)(O)[C@H](C)O 2356675634 CLBRWBRJFSFYQJ-MWEQCYOYSA-N 440.489 1.124 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)c1ccccc1 61946334 XQMLHVPKHCFFAW-OPYAIIAOSA-N 443.548 1.575 0 3 IDAF C[C@@]1(c2nnnn2Cc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1cccs1 203465422 BIWASAYCAHKOOK-IBGZPJMESA-N 446.558 1.302 0 3 IDAF COc1ccc(CCc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1 28530858 ZETFQCZSERGWIR-DODNOZFWSA-N 429.469 1.140 0 1 IDAF Cc1cc(N2CCN(C)[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1 58566155 LIAQATNNEGXRGJ-SFHVURJKSA-N 449.515 1.526 0 1 IDAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95892334 SHGSXOPALMRSQH-HQRMLTQVSA-N 446.500 1.995 0 1 IDAF CNC(=O)C1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)CC1 117609431 MIPPYDWJPOZZTJ-WOVMCDHWSA-N 448.593 1.741 0 1 IDAF CC(=O)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1 206065041 TUARBJFRFZGETO-SQKWCZRTSA-N 448.899 1.583 0 1 IDAF C[C@@H]1CCC[C@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(N)=O)c3ccncc32)C1 210850406 CKQHBWSHMZJHBZ-SQDXWYPISA-N 438.532 1.462 0 1 IDAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@@]3(C)[C@H]([C@H](C)O)O[C@@](C)([C@@H]2O)[C@H]3O)c1C 299846037 BSRDUXPTQGXEQN-PMGSQJGFSA-N 434.485 1.500 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(SC(F)(F)F)cc2[nH]1)C(=O)O 587218402 GOOCTAYGHXZZSI-WPRPVWTQSA-N 434.396 1.479 0 1 IDAF OC[C@H]1COCCN1c1nc(O)c(-c2nc3ccccc3s2)c(N[C@@H]2CCCNC2)n1 1772605228 QMODCXLHSCHFRL-KGLIPLIRSA-N 442.545 1.820 0 1 IDAF COC(=O)C1=CN(C)C(=O)[C@@H]2C(CN3CCN(Cc4cccc(OC)c4)CC3)=CC[C@H]12 1857559214 CMKHRJWGKJILND-IFMALSPDSA-N 425.529 1.904 0 1 IDAF Cc1cc(CNC(=O)[C@@H]2CCC[C@H](NC(=O)c3cc(C)n(C)n3)CN(C)C(=O)C2)no1 2356302586 ZJRKVZFLFURNKS-CVEARBPZSA-N 430.509 1.088 0 1 IDAF COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNC(=O)Nc3ccccc3)[C@@H](O)[C@@H]2O)cc1 2356864505 VVLAJRKZQQVMBT-UYWIDEMCSA-N 429.473 1.012 0 1 IDAF COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2COS(=O)(=O)O)ccc1O 14435210 IHFCQBGVSIXPDS-KPHUOKFYSA-N 440.470 1.847 0 1 IDAF biogenic,in-vitro COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)C4CCNCC4)C[C@H]2C(=O)N3)cc1 25207026 LBWCANOAFXRAKO-QFIPXVFZSA-N 448.523 1.967 0 1 IDAF biogenic CC(C)CCNC(=O)[C@@H](NC(=O)[C@H](NC(=O)C[C@@H](O)[C@@H](N)CC(C)C)C(C)C)C(C)C 27424239 DIUGDQXNOWZQGT-IZZBFERCSA-N 442.645 1.555 0 1 IDAF CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N[C@H](CC)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 36272773 VCUQGOSHXYKVAK-FFLKSDMVSA-N 440.504 1.015 0 1 IDAF CN1CCc2c(sc3[nH]c(=O)n(CCN4CCN(c5ccccc5)CC4)c(=O)c23)C1 49054512 HGUJWCOLLUKLSJ-UHFFFAOYSA-N 425.558 1.561 0 1 IDAF OC[C@H]1O[C@H](n2c(NC3CC3)nc3nc4cc(Cl)c(Cl)cc4nc32)[C@H](O)[C@@H]1O 49089803 CAAXSURGVUSOQH-JXFSHQFZSA-N 426.260 1.472 0 1 IDAF Cc1ccnc(N2CCN(C(=O)CCNS(=O)(=O)c3cccc4nsnc34)CC2)c1 73142364 CSIVUSXHAOMTAM-UHFFFAOYSA-N 446.558 1.412 0 1 IDAF COC(=O)Cn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205850 IWXNNVOSTGDINX-HUUCEWRRSA-N 428.445 1.403 0 1 IDAF Cc1c(C)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 95099442 VLEPKNCHHWTFBT-WKGOPGBFSA-N 444.436 1.003 0 1 IDAF biogenic,in-vitro O=C(NCCc1ccccc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccn1 95881653 ZMVBPFYUTZNCSY-MMTHZHQFSA-N 444.535 1.766 0 1 IDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@H]1O2 95899329 PGDUKXTXADRZMV-MVIJMRCYSA-N 431.533 1.630 0 1 IDAF CN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1 96283564 ZWIJUUMFHSAWDX-UHFFFAOYSA-N 442.491 1.535 0 1 IDAF COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@H]3C(=O)C[C@H]21 238769044 SVMFGPCJDDIVQK-ORFRWYCYSA-N 435.561 1.955 0 1 IDAF CCCc1ccc(O[C@H](C)Cc2ccccc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 238780860 ZKVRSNBRTIQMBB-CTYPUASWSA-N 432.513 1.828 0 1 IDAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@H]12 253665418 CASMCXIOOWFXPJ-ZKXSJOPJSA-N 439.560 1.615 0 1 IDAF COCc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@H](C)O[C@H](C)CN31 299835067 LOKRLVDIXVYVSI-GLSBUQGYSA-N 432.408 1.004 0 1 IDAF N=c1nc(O)c2cc(CCNC(=O)c3ccccc3C(=O)NCc3ccccn3)[nH]c2[nH]1 1857553829 VFWWMJHUOYRTAH-UHFFFAOYSA-N 431.456 1.374 0 1 IDAF CNCCNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(COC)C(C(=O)O)=C3C1 2356430591 WESSJJLYGLHJPD-JLRKOSBYSA-N 432.565 1.535 0 1 IDAF CC(=O)OC[C@]1(O)[C@H](O)C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@H]21 2356597181 XMMXYMRDMCRIGT-MLMGXCOMSA-N 442.505 1.696 0 1 IDAF O=C(C[C@@H]1O[C@H](CNC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H]1O)NCc1ccccc1 8643306 GURXOUHEOWKCBK-KVPLUYHFSA-N 435.427 1.282 0 1 IDAF biogenic Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(N)N)c2)C(=O)N2CCCCC2)cc1 19322665 UHXFBNSWVMZPBK-FQEVSTJZSA-N 430.574 1.813 0 1 IDAF CN1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1 36067283 FPUXWLTYWWMKAT-UHFFFAOYSA-N 428.352 1.684 0 1 IDAF CCC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95663508 BLZFJDFYBCJLLU-QGZVFWFLSA-N 435.546 1.755 0 1 IDAF CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccn3)O[C@H](CO)[C@H]1O2 95901941 JZVGIVMTJSWJDH-WELBPKCISA-N 447.513 1.154 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)C3CCOCC3)O[C@@H]2CO)cc1 95905706 OHXKHEIIZAMIOV-DFQSSKMNSA-N 440.562 1.115 0 1 IDAF COc1ccc(CN2C[C@@H](OC)[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205424535 ZHTJCCAIYWCLJD-AZUAARDMSA-N 439.516 1.935 0 1 IDAF CC(=O)O[C@H]1C(COC(=O)c2ccccc2)=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 238752123 DNKKICSBPVSNIP-IVAOSVALSA-N 448.424 1.510 0 1 IDAF endogenous,in-man C[C@H]1CCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)nn1 1772625089 SUOCLMQEGPMEFT-HNNXBMFYSA-N 431.518 1.705 0 1 IDAF CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCOCC3)[C@H](O)CC[C@H]2[C@@]1(C)CO 2356313693 SMQNOZLSZCNDOU-VMOSYGLWSA-N 440.581 1.924 0 1 IDAF COc1c(O)c(=O)oc2c(C)c(O[C@@H]3OC(C)(C)[C@H](OC)[C@H](OC(=N)O)[C@H]3O)ccc12 2356348774 FGTASPCJRQYQNT-HALQFCHDSA-N 439.417 1.583 0 1 IDAF CNC(=N)NC[C@H](CC[C@H](O)C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)[C@H](C)O 2356356054 KIRROWYNFHZIDK-QZHFEQFPSA-N 439.553 1.537 0 1 IDAF C[C@]12[C@H](O)C(=O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@]1(O)CC[C@H]2c1ccc(=O)oc1 2356460006 GYNRCHNCFPXZSR-FOAYPVCLSA-N 432.513 1.507 0 1 IDAF CN1[C@H](CCC(=O)N2CCCC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(=O)O)cc1 2356830508 JJCPHTOKBFAPEY-SBHAEUEKSA-N 428.533 1.161 0 1 IDAF CC(C)[C@@H](NC(=O)Cn1c(-c2cccs2)ncc(NC=O)c1=O)C(=O)C(F)(F)F 1535352 YBEHUPABZXNTEU-CYBMUJFWSA-N 430.408 1.812 0 1 IDAF Nc1nc(NC[C@H]2CC[C@@H]3CN(c4ncccn4)CCN3C2)nc2nc(-c3ccco3)nn12 13585888 BBVRFFOGAIOFTE-HUUCEWRRSA-N 447.507 1.164 0 1 IDAF CCCCc1nc(C(N)=O)c(C(N)=O)n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1 13861191 JNTFMOXDOZPNHL-UHFFFAOYSA-N 433.476 1.443 0 1 IDAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(C)no4)CC3)c(F)c2)C(=O)O1 26639215 NQEDDEJCJDTQCS-SFHVURJKSA-N 431.468 1.906 0 1 IDAF COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)N[C@@H]3CCCCNC3=O)cs2)c1 82084787 YAODWVHJUZVIHK-OAHLLOKOSA-N 432.502 1.342 0 1 IDAF O=C(NCC(F)(F)F)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)C1CCCC1 95879217 QCTIZBQPQMTSHY-UTJXIGIESA-N 427.423 1.207 0 1 IDAF CCOCC[C@]1(Oc2ccc(Oc3ccc(C(=O)O)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101034980 AHZYHNGWSULLBY-HTAPYJJXSA-N 442.424 1.274 0 1 IDAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(N)CCc2cccnc21 209413574 DIDMYCBKRZYIHV-AVRDEDQJSA-N 427.936 1.601 0 1 IDAF COc1ccc(C2=C[C@H]3C(C)=NC(N)=N[C@@H]3N([C@H]3CC[C@H](OCCO)CC3)C2=O)cn1 299849990 ZYJHGGZORZZVEJ-OGNFBWPZSA-N 427.505 1.367 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(F)c(Br)c2[nH]1 587220856 OIWZOVQZJRNIOU-APPZFPTMSA-N 431.218 1.289 0 1 IDAF CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=C(C(=O)O)c1ccccc1)OC(C)=O 2356589658 MVNGFZJEQDPKGX-SLFFLAALSA-N 436.413 1.513 0 1 IDAF NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1 2047328 OWWCIKSGGKYNHT-ZDUSSCGKSA-N 430.300 1.515 0 1 IDAF in-vivo COC(=O)[C@H]1CCCCN1C(=O)C[C@@]1(c2ccc(OC)cc2)CC(=O)N(C2CC2)C1=O 11814921 FTIVMIOZBHYXFE-JPYJTQIMSA-N 428.485 1.799 0 1 IDAF COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 15063088 NNXFUYOQDUBSHH-KEMOVMIVSA-N 430.409 1.381 0 1 IDAF endogenous,in-man O=C(N[C@@H](Cc1ccccc1)C(=O)COCC(=O)N1CCC[C@@H]1C(=O)O)c1ccccc1 28095381 JEXNTKVTKDPTMQ-VQTJNVASSA-N 438.480 1.689 0 1 IDAF CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4ncccc4[nH]3)[C@@H]2SC1 40632264 RUMFVABQYOIITP-DYVFJYSZSA-N 445.501 1.812 0 1 IDAF O=C(N[C@H]1C=C[C@@H](O)CC1)OC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 45354782 LPQCYTOOLCUADP-USXIJHARSA-N 435.452 1.793 0 1 IDAF CCCCOCCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(CC)n1 82071276 JDIBAVNGARSWTP-OAHLLOKOSA-N 431.580 1.991 0 1 IDAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O 82236044 PBTPXXQAPSHZOH-AEFFLSMTSA-N 448.589 1.348 0 1 IDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)Nc1nccs1 95887139 VRYAUKFZDYSKTM-TVFCKZIOSA-N 431.514 1.921 0 1 IDAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)C3CCOCC3)[C@H](CO)O2)cc1 95906386 XWVKCTKPCBSRBM-HOJAQTOUSA-N 440.562 1.115 0 1 IDAF CCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CC)c1=O 653838810 VPRSOVYIPNSJNZ-UHFFFAOYSA-N 426.521 1.882 0 1 IDAF CC(=O)O[C@@H]1C[C@]2(O)[C@@]3(CC(=O)[C@@]4(C)[C@@](OC(=O)C5=C(C)CCC5)(OC[C@]42C)[C@H]3O)[C@H]1C 2356423734 DKNBXDRUZVMTKZ-FJXUVCDUSA-N 448.512 1.805 0 1 IDAF CC=CC(=O)OC[C@H]1O[C@H](Oc2cccc3cc(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O 2356499852 LURXRRLSCZWBMJ-DYNDKMGHSA-N 446.452 1.362 0 1 IDAF O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc(-n2cnnn2)cc1 12881535 VXIRIIPLAJRAFB-UHFFFAOYSA-N 431.412 1.296 0 3 IDAF C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1 15937375 HCJVAFQTTGRFCO-KBPBESRZSA-N 444.488 1.731 0 3 IDAF CN(C)CCn1c(=O)c2ccc3c4c(nn3CCN(C)C)-c3cc(N)ccc3-n(c1=O)c24 3842139 RZGGHEGQYNEYLI-UHFFFAOYSA-N 433.516 1.188 0 1 IDAF O=c1c(I)cc(I)c2n1C[C@@H]1CNC[C@H]2C1 13519632 PZHBDNKGVXGCFL-NKWVEPMBSA-N 442.038 1.764 0 1 IDAF COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3c(n1)CCCC3)C2=O 13744361 NOSGWAWGZYIQJU-UHFFFAOYSA-N 433.486 1.893 0 1 IDAF CC(C)Nc1nc2nc3cc(Cl)c(Cl)cc3nc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49110200 GHVFXLCFRDYFAN-JXFSHQFZSA-N 428.276 1.718 0 1 IDAF NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2ncnc3nc(-c4c[nH]c5ccccc45)[nH]c23)C[C@@H]1O 114584167 GELKIUGEMSHZAZ-RWSFTLGLSA-N 444.473 1.240 0 1 IDAF O=C(NC[C@H]1COc2ccccc2O1)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 169294461 KFLFJDFLCLHVQZ-MLZGLXEUSA-N 438.505 1.986 0 1 IDAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 299876441 FRJNRTOGXQCIPN-OFCAXSSNSA-N 426.517 1.800 0 1 IDAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(C(=O)OC)nc3[nH]2)c1 587231207 MRBGODYBPIMXFY-UHFFFAOYSA-N 425.445 1.692 0 1 IDAF Cc1c(C(=O)N2CC[C@@H]3CCC(=O)N(C4CC4)[C@H]3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857577502 PAXXMRZLLISMQN-KSSFIOAISA-N 435.488 1.132 0 1 IDAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C)cc2)N1C 2356300956 OZBUNSUIKHJBKP-GBAAUQCPSA-N 442.604 1.786 0 1 IDAF COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O 2356565850 NOXWYBLOGTVDPC-QAGCRWGBSA-N 430.409 1.381 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)c2ccc(OC)cc2NC(=O)[C@@H]2CCCN2C(=O)C=CNC1=O 2356797666 OGWBEHRFSAQZJP-IXDGSTSKSA-N 428.489 1.413 0 1 IDAF CN(C)CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(Cl)cc1 2356824001 GQZAQTUBBVMTCU-SCTDSRPQSA-N 429.030 1.822 0 1 IDAF Cc1cc(C)nc(CCNC(=O)C[C@H]2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1 61969842 WNRFUKPCSXASEJ-SFHVURJKSA-N 433.915 1.935 0 3 IDAF COCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(CCCOC)c1=O 13679025 STGTTYAHEHFQEG-UHFFFAOYSA-N 445.472 1.695 0 1 IDAF Nc1nc2c(c(=O)[nH]1)[C@@H](CCCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CC2 13736735 WSOFBZAUJLUORC-BBRMVZONSA-N 442.472 1.453 0 1 IDAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C 82164976 XSXJMLLZEOGGIJ-PKOBYXMFSA-N 430.549 1.703 0 1 IDAF CC(C)[C@@H]1Cn2c(c(NC(=O)CN)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206840 WAUFPDMAWANPSJ-ZDUSSCGKSA-N 426.304 1.712 0 1 IDAF O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1 95675843 WNYASTHCVUIKOZ-HKBOAZHASA-N 435.540 1.846 0 1 IDAF O=C(NCCc1ccncc1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2ccccc2)c3=O)[C@@H]1CO 95879481 OJPJHKXBAMLNED-JFJDKTSWSA-N 430.508 1.520 0 1 IDAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1ccc(F)cc1 95880916 YRBWMYWNIGZCMX-LMQGHGSNSA-N 425.460 1.318 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1 95899491 FXINGHTZOQSVHK-ZMUPPCTCSA-N 448.516 1.199 0 1 IDAF C[C@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 96172649 DNOQIYPSWDGDSP-MRXNPFEDSA-N 436.530 1.908 0 1 IDAF CC(=O)O[C@H]1[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CC[C@H](C(C)=O)[C@@]3(O)C2)OC[C@@H](O)[C@@H]1O 238773063 VBZBMHHXONIZHW-NVTTYYAUSA-N 428.522 1.328 0 1 IDAF CN(C)S(=O)(=O)c1cccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c12 587135823 PPDGFIQHOIFLEZ-UHFFFAOYSA-N 448.448 1.709 0 1 IDAF N[C@H](Cc1nc2ccc(OCc3ccccc3)cc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587221935 RTGLZCWAOWHHOJ-NVXWUHKLSA-N 440.456 1.446 0 1 IDAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(c3ccccc3F)CC2)C1=O 653707998 CPTUHCVCDVDCJV-MBSDFSHPSA-N 444.482 1.915 0 1 IDAF CN1[C@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ncc[nH]1 2356299552 KTULLBQPMRPYKB-OPYAIIAOSA-N 428.512 1.019 0 1 IDAF CC(=O)N1CCC(N2CCN3[C@H](C2)CN(S(=O)(=O)c2ccccc2)CC3(C)C)CC1 2356302868 HKADITUSHXXALY-HXUWFJFHSA-N 434.606 1.467 0 1 IDAF CCN1C[C@@]2(C)CC[C@H](O)[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]2O)[C@@H]14 2356532492 MZXUDTSYASXIOP-TYFPRWJASA-N 435.561 1.010 0 1 IDAF C[C@@H]1C[C@@H](C)CN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)C1 9724588 KYFLTZCLXBWCPE-HZPDHXFCSA-N 447.557 1.678 0 1 IDAF COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNC(=O)Nc3ccccc3)[C@@H](O)[C@H]2O)cc1 12603563 VVLAJRKZQQVMBT-IZZBFERCSA-N 429.473 1.012 0 1 IDAF biogenic NC(=O)COc1ccc(C(=O)N[C@@H]2CN(C(=O)NCc3ccccc3)CCC[C@H]2O)cc1 15671894 XOQOZDOSYMYZJD-WOJBJXKFSA-N 440.500 1.016 0 1 IDAF biogenic Cn1cc(Br)c(C(=O)N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)n1 58569228 BXCPIIVQUYLJHY-UHFFFAOYSA-N 446.305 1.237 0 1 IDAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82198475 JOVUXKSVIYSFOY-YSIASYRMSA-N 449.548 1.586 0 1 IDAF O=C1CCCN1CCn1c(=O)c(NCc2ccoc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82208542 POTFRBGDWRZSJP-SFHVURJKSA-N 435.484 1.852 0 1 IDAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O 82236767 JOVQLPPVBPTESL-KRWDZBQOSA-N 436.940 1.742 0 1 IDAF O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccccc1F 95905077 RBZJQGZBGSXTGJ-AHRSYUTCSA-N 434.489 1.495 0 1 IDAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 95906123 ZWAFIMYTTPUBSA-UFYCRDLUSA-N 430.480 2.000 0 1 IDAF CS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(Cl)cc2)nn1 96928092 UBCWHFUEZKKFLH-UHFFFAOYSA-N 447.904 1.859 0 1 IDAF O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccccc2)CC1 66148576 KMARMZLDSPVBTN-UHFFFAOYSA-N 444.539 1.978 0 3 IDAF CC(C)OC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 95694086 FYUBIBUWDYYNKH-XYJFISCASA-N 425.530 1.279 0 3 IDAF CC(C)[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](NC(=O)OCc2ccccc2)CS1(=O)=O 26254596 IMLNVGDSKZYRPP-HOTGVXAUSA-N 440.518 1.820 0 1 IDAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)c3cnccn3)[C@H](CO)O2)nn1 95678390 WCJFLIIYNCSVNP-XPIZARPCSA-N 438.488 1.472 0 1 IDAF O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]1N2C(=O)NC1CCCC1 95880325 BXRRWUXOCAVVBW-YSHGAJCASA-N 439.472 1.006 0 1 IDAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCC2)C(=O)[C@@H](O)CO)c1 166825043 ZQWFWHOWVQFWAH-BJESRGMDSA-N 443.588 1.868 0 1 IDAF CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccon4)o3)cc2Cl)CS1(=O)=O 209029257 WAFSYBQRXBRHQH-AWEZNQCLSA-N 428.883 1.912 0 1 IDAF COC(=O)CNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2nc(OC)ccc12 1772641724 NXNKYHOHXLLTIR-UHFFFAOYSA-N 448.382 1.436 0 1 IDAF NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OC[C@@H]1COCCO1 1857551264 VMGFFRRZIASDCC-HNNXBMFYSA-N 440.905 1.963 0 1 IDAF C[C@]12[C@@H](O)C[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 2356422992 ZPIIXVYSZMGSSR-UKABAHSWSA-N 432.513 1.363 0 1 IDAF CC(=O)N[C@H](CSC1=CC=CN2[C@H](C=C(C)C=CC3CC3)[C@H](O)[C@@](C)(O)[C@H]12)C(=O)O 2356850429 PPTCDVNOVILZNG-AQFHFAHGSA-N 434.558 1.797 0 1 IDAF O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 250529925 KFLFJDFLCLHVQZ-UXUGMQHLSA-N 438.505 1.986 0 3 IDAF CCC(=O)N(c1ccccc1)C1(COC)CCN([C@H](C)Cn2nnn(CC)c2=O)CC1 26377241 BKHYJILOADVNME-GOSISDBHSA-N 430.553 1.772 0 1 IDAF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n1 28457608 FRWZKRLEMTXUMX-INIZCTEOSA-N 430.413 1.789 0 1 IDAF Cc1nc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)no1 35017645 VBNUYFILDWGMIT-UHFFFAOYSA-N 442.451 1.460 0 1 IDAF CCCN1[C@H](C(=O)N2CCOCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95881308 MZTAXRZXNWZKTQ-RLBLXZPPSA-N 437.540 1.748 0 1 IDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)N1CCCCC1 95885271 FWLSGIJCRPISDL-DGQTTZFYSA-N 434.508 1.978 0 1 IDAF COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3c(F)ccc(F)c3F)C2)nc(C)c1F 96173879 VRRVVCOABSEJKG-UGZDLDLSSA-N 438.385 1.678 0 1 IDAF CN(C)CCn1c(=O)/c(=C/c2ccc(F)c(F)c2)s/c1=C1\C(=O)Nc2cc(F)ccc21 101746405 JZYONXOFYFOBHV-AGFIUOOXSA-N 445.466 1.869 0 1 IDAF Cc1cn([C@H]2C[C@H](n3cc(COc4ccc5ccccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O 103283846 MVZSPSWKALAPLQ-PWRODBHTSA-N 449.467 1.690 0 1 IDAF COC[C@H](NC(=O)C1(N)CCN(c2ncnc(N)c2C#N)CC1)c1ccc(Cl)cc1 219317739 JSNDXOCWYFGDCT-INIZCTEOSA-N 429.912 1.385 0 1 IDAF N[C@@H](CN1C=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)C1)C(=O)O 587342725 GUTDIYNVTKRLMR-BPXKWBHBSA-N 426.400 1.439 0 1 IDAF O=C1C[C@]2(CNC(=O)N1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963447640 LVYVULFRXQZWKQ-SBUREZEXSA-N 432.436 1.744 0 1 IDAF CC(C)Oc1ccc(N2CCC(C3=C4C(=NC(=O)[C@@H](O)[C@H]4C(F)(F)F)NN3)CC2)nc1 1857585241 OFVYUZAZOTWPEL-RDJZCZTQSA-N 439.438 1.925 0 1 IDAF CSc1[nH]c2ncnc(=NCc3nc(O)c(O)c(C(=O)O)n3)c-2cc1Br 1857643039 TZXDDORRILDWBQ-UHFFFAOYSA-N 439.251 1.394 0 1 IDAF CC(=O)O[C@@H]([C@@H](C)OC(C)=O)[C@H](OC(C)=O)[C@@H](C=C[C@@H]1CC=CC(=O)O1)OC(C)=O 2356562894 IIGKKKGWVQSBLY-SGAWPSBESA-N 426.418 1.161 0 1 IDAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ncccc4C)[C@H](O)[C@@H]3O2)cc1 2356626984 RLTYBJVUWUOSDV-NLGOSWSYSA-N 441.528 1.481 0 1 IDAF C[C@@]12CCCc3coc(c31)C(=O)c1cc(C(=O)O)c(C(=O)NCCS(=O)(=O)O)cc12 2356794274 HUTBDVPMQVOIPQ-FQEVSTJZSA-N 433.438 1.782 0 1 IDAF CN(C)c1ccc(C(=O)N2CC[C@H](CC(=O)O)[C@@H](CCN3CCC[C@H]3C(N)=O)C2)cc1 2356828587 IIKOAYBJMKDXPH-HBFSDRIKSA-N 430.549 1.645 0 1 IDAF O=C(Nc1ccccc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@H]12 2356851091 QEBYBNJXCHEQST-CTMNZFAUSA-N 427.482 1.227 0 1 IDAF COc1ccc(N2C(=S)N(Cc3cccs3)[C@@H]3[C@H](O)[C@H](O)C[C@H](C(N)=O)[C@H]32)cc1 2356854785 RSHYJYYTUXLMBV-OBVSXPTNSA-N 433.555 1.328 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1cccc(O)c1 61945556 GQDZDOSXBZGUQJ-NPPFBWRTSA-N 445.564 1.640 0 3 IDAF COc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC 103262001 RGOURZFAYYUSIW-UHFFFAOYSA-N 435.458 1.836 0 3 IDAF CC(C)C[C@@H](C(=O)NCC(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2138851 RPGJWOKKMHWDTL-KSFYIVLOSA-N 426.473 1.819 0 1 IDAF biogenic NCCC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2F)cc1)C(=O)O 13728873 BFFCUPVMMUQRMT-HNNXBMFYSA-N 442.451 1.178 0 1 IDAF COc1c(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 59737509 HCWDWJFVGNXGNS-CBEOBQEQSA-N 446.408 1.086 0 1 IDAF biogenic COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO 95905382 WOYSTVVSTQQRPS-BQFCYCMXSA-N 426.535 1.285 0 1 IDAF O=c1cc(-c2cccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c2)oc2c1ccc1occc12 95914500 DJCDSGSDGQRCIB-JSSYZSAGSA-N 440.404 1.385 0 1 IDAF biogenic,in-vitro COc1ccc(CNC(=O)N2C[C@H](O)[C@H](N3CCN(c4ccccc4F)CC3)C2)cc1 96913763 JCVAWNBXRPZXEI-YADHBBJMSA-N 428.508 1.911 0 1 IDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(c2ccc3[nH]c(=O)c(=O)[nH]c3c2)N1 587775999 AVZKPYYKJQBUMQ-WPCRTTGESA-N 448.248 1.980 0 1 IDAF CN=c1[nH]c2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1 1857652820 KEBPTIFOURCVEJ-CQSZACIVSA-N 442.545 1.538 0 1 IDAF CC(=O)OC[C@H](C)CCCCc1cc(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(C)c(=O)o1 2356323404 BUZRENAZMZDBDP-MKIWGECQSA-N 428.478 1.067 0 1 IDAF CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)[C@H](O)[C@](C)(O)[C@@H](O)[C@H](C)C(=O)OC1(C)C 2356402842 SARSXWQMUBQWIQ-JHOHAOBVSA-N 444.565 1.866 0 1 IDAF CC(C)(CC(=O)O)CC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1Oc1ccccc1 2356864356 VTUOMUCSTNUENH-DTDBQYNISA-N 431.449 1.180 0 1 IDAF COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NC2CCCCCC2)cc1 9806754 MZRYWDABLLKMFO-QGZVFWFLSA-N 437.562 1.804 0 3 IDAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)CN)C[C@@H]1C(=O)N2 25208076 ZIPKUYJRNUSMNJ-QGZVFWFLSA-N 428.876 1.579 0 1 IDAF biogenic C[n+]1ccc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3CC2)cc1 26376629 GPBTUIDDDIUSNG-NXHRZFHOSA-O 439.517 1.089 0 1 IDAF CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O 29040289 IQPCHXGNQWZETD-UOYMAUKRSA-N 440.888 1.200 0 1 IDAF CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCOCC3)[C@H](O)CC[C@H]2[C@]1(C)CO 43553865 LWDCWJXHHVOKLI-FXSVLNLJSA-N 440.581 1.926 0 1 IDAF biogenic COc1cc(-c2cc(=O)c3c(O)c([C@H]4O[C@H](C)C(=O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O 59734317 ZXKDFTZACWMRCV-ZJQNYMDASA-N 444.392 1.336 0 1 IDAF CCCCOCCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(CC)n1 82071277 JDIBAVNGARSWTP-HNNXBMFYSA-N 431.580 1.991 0 1 IDAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C 82236615 GMPAWKFSDGVIHN-RHSMWYFYSA-N 436.940 1.740 0 1 IDAF COc1cccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccncn3)O[C@H]2CO)c1 95676538 UTNFYOAWBFBPFR-OTWHNJEPSA-N 429.477 1.222 0 1 IDAF O=C(O)CNC(=O)C1=C(O)CCN(Cc2cnc(Oc3ccc(Cl)cc3)cn2)C1=O 208111094 PHSJETVGEDMVSU-UHFFFAOYSA-N 432.820 1.668 0 1 IDAF CC(C)C[C@H](C[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@H](N)C(=O)O 253712437 VOENIXXZJQNKKG-OWCLPIDISA-N 431.426 1.080 0 1 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PUMWDRFJNKAWSM-LJQANCHMSA-N 425.507 1.247 0 1 IDAF Cc1nc([C@@](C)(CS(C)(=O)=O)NC(=O)c2cc(OCCF)c(C3CC3)cn2)no1 146217627 NCYNLQAEJJGHLS-GOSISDBHSA-N 426.470 1.689 0 1 IDAF CCCCCC[C@@H](O)/C=C/OC(=O)[C@H]1[C@@H](C)OC(=O)[C@@H](C)[C@H](O)[C@](C)(O)[C@H](O)[C@@H]1C 238765045 ALINAPXPPYTTOZ-ZNXYUNINSA-N 430.538 1.681 0 1 IDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(c2cc(S(N)(=O)=O)cn2C)N1 587840661 MHQNBHCFKOXJJM-ZKANADHPSA-N 446.298 1.437 0 1 IDAF COC(=O)C1=C(CN2CCOCC2=O)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1 1857613765 TUGRUORLBOAGGN-OAQYLSRUSA-N 444.488 1.833 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@]2(O)CCCN2C(=O)[C@@]1(O)[C@@H]3O 2356334514 IMHUEQFKKFHEOM-OZPQRRJYSA-N 427.457 1.073 0 1 IDAF CC(C)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O 787010 RRDNNZLLPXZGRL-JOCHJYFZSA-N 438.528 1.707 0 1 IDAF CN(CC(=O)OCCN(CCN)CCO)C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085631 ZVQJFAKOFMBCAL-UHFFFAOYSA-N 440.953 1.332 0 1 IDAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O 95688495 XSLDIBSITHUXPL-BXTJHSDWSA-N 435.521 1.624 0 1 IDAF COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)O)O[C@@H](CO)[C@H]2O3)c1 95794312 RCOZULGMWMMNJR-TVLKCDEOSA-N 449.481 1.965 0 1 IDAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CCC[C@@H](C(N)=O)C3)c2c1=O 115624660 OKGWYFIJNQNQCB-QGZVFWFLSA-N 448.527 1.534 0 1 IDAF Cc1cc2c(cc1S(=O)(=O)NCCCN1CCN(c3ccccc3)CC1)NC(=O)CO2 299867287 XUWYVKVHKIWNIW-UHFFFAOYSA-N 444.557 1.817 0 1 IDAF CCCCNS(=O)(=O)c1ccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2c1 586929047 QECVHMYNUSMIFA-UHFFFAOYSA-N 437.547 1.857 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(OCc3ccccc3)c2[nH]1 587223504 WLNWNDBYXKNIBX-ZBFHGGJFSA-N 440.456 1.966 0 1 IDAF 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)OC(C)(C)C 653913860 FKWXOMZZVNFGOG-ZAKQPJNESA-N 429.535 1.877 0 1 IDAF COc1ccc(S(N)(=O)=O)cc1NC[C@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C 1857557996 OPEPWSQFEYHWCL-MAUKXSAKSA-N 439.559 1.842 0 1 IDAF Cc1c(C(=O)N2CCCN(CCC(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857576352 ZSHAFFZTZGZCFR-UHFFFAOYSA-N 437.426 1.617 0 1 IDAF Cc1c(C(=O)N2CCN([C@@H]3CCCC3(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857593765 NXXXRHVYGWZHFU-MRXNPFEDSA-N 431.447 1.462 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)CN(C)C)Oc2cccc(c2)C=CNC1=O 2356467041 AMXAWKPSMWQEDY-HGWQEYRNSA-N 428.533 1.228 0 1 IDAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]2(O)C[C@@H]3[C@H](O)C[C@@H](C)C(=O)N3CCCC[C@@]12C(=O)OC 2356874148 YTEXKALAJAYHGH-HSXZDWLDSA-N 437.533 1.266 0 1 IDAF O=C(Nc1ccccc1F)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 61906592 BXIFPQVUIHAJGE-PLLDYVMSSA-N 434.445 1.203 0 3 IDAF COc1ccc(CN2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCC(N)=O)cc3)C2)cc1 15671916 QWSLAWBYNRSMTI-NHCUHLMSSA-N 427.501 1.315 0 1 IDAF biogenic O=C1C[C@@H](N2CCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H](N3CCCCC3)C2=O)cc1 18021982 GEUXJOUPTCNTDK-WOJBJXKFSA-N 438.528 1.922 0 1 IDAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 38841038 JBVVDXJXIDYDMF-IRZLKUTCSA-N 446.540 1.688 0 1 IDAF world COc1cc2nc(NC[C@@H](O)CO)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82125129 GAJBTVJNRVHPIG-CYBMUJFWSA-N 428.445 1.753 0 1 IDAF CC(C)(C)OC(=O)N(CCn1nnc2c(C(N)=O)ncn2c1=O)c1ccc(Cl)cc1 96910814 FUQJNPQXINJLHX-UHFFFAOYSA-N 433.856 1.480 0 1 IDAF CCCCOC(=O)N[C@@H](CNC(=O)CC1=NO[C@H](c2ccc(C(=N)N)cc2)C1)C(=O)OC 100794708 XHTGTKQGRUDNHM-IRXDYDNUSA-N 447.492 1.362 0 1 IDAF CN1C(=O)[C@@H](Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c2ccccc21 205044536 SUZYWGSEEIWQNM-ODDCISTRSA-N 445.443 1.009 0 1 IDAF CC1(C)O[C@@H]2[C@@H](COC(=O)Cc3cccc(F)c3)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 473117969 JFXIEMQVVCNOLO-AEVYOOLXSA-N 443.435 1.751 0 1 IDAF Nc1nccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 586957506 CCCMIFOJJFCRDO-UHFFFAOYSA-N 426.458 1.482 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@H](CCN2C(=O)CN(C)C)Oc2ccc(cc2)C=CNC1=O 2356618216 JPEVGZLXTREPOA-CEDBRAGKSA-N 428.533 1.228 0 1 IDAF Cc1cccc2c1O[P@@](=O)(OC[C@H](CO)OCn1cnc3c(=O)[nH]c(N)nc31)OC2 3637031 ZAYQPAHALAMQRS-IDPPAEMMSA-N 437.349 1.079 0 1 IDAF CC(C)[C@H](NC(=O)C1(O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1 14947291 NQTVJXXFQHKABQ-YJBOKZPZSA-N 436.530 1.114 0 1 IDAF COC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CNCCN1C(=O)NC1CCCCC1 25425967 QRPGYRVEIJFUFP-WOJBJXKFSA-N 446.548 1.212 0 1 IDAF biogenic COc1ccc(CN2CCN(C(=O)[C@@H]3COc4ccc(O)cc4O3)CC2)c(OC)c1OC 27301211 BAMUDFUJSZRVDO-FQEVSTJZSA-N 444.484 1.902 0 1 IDAF COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1 59736492 YMFOIRDYBGXPNA-LSPIENPCSA-N 430.409 1.337 0 1 IDAF biogenic COc1ccc(C(=O)C2CCN(CC(=O)NCc3cc4c(c(=O)o3)COCC4)CC2)cc1 208820960 YZNNBKHGBJWVKC-UHFFFAOYSA-N 440.496 1.932 0 1 IDAF C[C@H](C[C@@]1(c2cccc(CO)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C(=O)O 963224404 RZUVQULKEKJUPM-STHPHPIISA-N 438.484 1.014 0 1 IDAF CC(C)NC[C@@H](O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 1857537963 GSFLHNJHWSDSTE-GOSISDBHSA-N 435.546 1.044 0 1 IDAF CCCCn1ccc(-c2ccc(S[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)cc1=O 1857650527 BLVKGRMYNSTURT-QAGBHRCTSA-N 435.542 1.516 0 1 IDAF CCN1C[C@@]2(OC)CCC[C@]34[C@H]1[C@](O)([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 2356572878 RKBFEMRBRGHDEZ-ODTQVZAXSA-N 437.577 1.053 0 1 IDAF CC(C)C[C@H](NC(=O)C1=C[C@H](Oc2ccccc2Br)[C@@H](O)[C@@H](O)C1)C(N)=O 2356733043 QHQUENBXXUBQKC-OTRWWLKZSA-N 441.322 1.265 0 1 IDAF COc1cc(C=C(CC(C)C)C(=O)O[C@@H]2[C@H](O)O[C@H](C)[C@H](O)[C@H]2OC(C)=O)ccc1O 2356755328 ANAIPMYUPUEUDW-SLCSDDKPSA-N 438.473 1.772 0 1 IDAF CC(C)C(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@@H]1C 2356807380 WHRRCTVCKVGFOK-MVERIQSTSA-N 436.461 1.154 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2-c2ccccc2)cc1 25417084 QQJPBUNMFPJHIO-XWSJACJDSA-N 427.486 1.334 0 1 IDAF biogenic C[C@H]1C(CN(c2ccc3ccccc3c2)S(C)(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 27736997 MMCLNERNNHGPEU-AUECHSEWSA-N 444.509 1.802 0 1 IDAF 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)oc2c1 59767185 SMGALHQWCQAJSC-QYTBBRMPSA-N 446.408 1.086 0 1 IDAF biogenic C[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO 82061081 VHOJSBZGBODBOL-LKUPVBHCSA-N 428.485 1.341 0 1 IDAF COC(=O)Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205551 UMPVQCLRGXKHDM-KRWDZBQOSA-N 434.452 1.472 0 1 IDAF COc1ccc(CCN(C)C[C@@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1OC 84462370 VDFQWBKXMIZFPX-GOSISDBHSA-N 438.546 1.990 0 1 IDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO2 95690048 IPCOCSCQFWJAQB-AVYPCKFXSA-N 435.521 1.624 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cccnc1)CC31CN(C(=O)CN(C)C)C1 95868607 ADVFCDLPUTUUKF-OAQYLSRUSA-N 449.555 1.762 0 1 IDAF CCOC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccc(Nc3ccccc3)cc2c1=O 205680817 JRUHYMYNBRZFNE-ZHHKINOHSA-N 440.452 1.533 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587224064 YDFBIRRPKZBMQL-ZBFHGGJFSA-N 438.440 1.618 0 1 IDAF CS(=O)(=O)N1CCN(c2ccc3ccc(C(=O)NCC4(CO)CCCC4)cn23)CC1 1772650164 TUXVVZWJZFSFMH-UHFFFAOYSA-N 434.562 1.303 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3cccnc3)[C@@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356288950 NGJLGLUGBUZTAS-FSAOVCISSA-N 444.463 1.335 0 1 IDAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCC[C@@H]3CO)[C@H](O)CC[C@H]2[C@@]1(C)CO 2356650922 WECAUXLLVVCMMQ-YPLUFQGESA-N 440.581 1.660 0 1 IDAF COc1ccc(C[C@@H]2NC(=O)[C@H]3C[C@@H](NC(=O)c4cccc(F)c4)CCN3C2=O)cc1 25177523 DAGDVACZCFQOQH-YSIASYRMSA-N 425.460 1.665 0 1 IDAF biogenic O=C(N[C@@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]2C1)c1cnccn1 25200924 YJWPCZQNNFPUHJ-IAQYHMDHSA-N 430.262 1.594 0 1 IDAF biogenic CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C2)cc1 26824150 LGBGBJRXINUEFH-ICSRJNTNSA-N 449.548 1.734 0 1 IDAF CN(C)C(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C 58582150 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COC(=O)c1nc(N)nc2c1-c1c([nH]c(Br)c1Br)C(=O)NC2 147499734 SFCMPVWUVZLOFH-UHFFFAOYSA-N 431.044 1.609 0 1 IDAF CCOC(=O)[C@@H]1[C@H](c2ccco2)N(N=O)[C@@H](c2ccco2)[C@H](C(=O)OCC)S1(=O)=O 169306013 AWLXDHLLOYMLKB-YHUYYLMFSA-N 440.430 1.930 0 1 IDAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@@H]6OC(C)=O 255286805 ZEBMMHUDQRRILP-XKKRNEKGSA-N 449.588 1.448 0 1 IDAF C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H]1CC=C[C@H](C2CCCCC2)N(C)C1=O 473102910 LOCMCOZIZVXKNU-AGOPTVSRSA-N 440.588 1.913 0 1 IDAF O=C(O)c1nn(Cc2nc3c(S)nc(S)nc3[nH]2)cc1I 587184504 AHWZRONZYSOVFL-UHFFFAOYSA-N 434.244 1.478 0 1 IDAF COc1cc(O)cc([C@H](OC)[C@H](CO)Oc2c(OC)cc(C[C@@H](O)CO)cc2OC)c1 2356454287 GRGKJJGKXXGAKD-CZAAIQMYSA-N 438.473 1.441 0 1 IDAF CCOc1ccc2c(c1)[C@H](Nc1ncnc3c1ncn3[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CCC2 36272050 WERRUBKZVTWMKP-MQQLFPLSSA-N 441.488 1.326 0 1 IDAF CCCCSc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 84707062 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CCOC(=O)[C@H]1CCCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)C1 6577492 NJZGIYRCBMCBFO-AWEZNQCLSA-N 449.529 1.204 0 3 IDAF O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 64622687 ANPYGAXKTCRRDY-UHFFFAOYSA-N 447.841 1.656 0 1 IDAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C 82236616 GMPAWKFSDGVIHN-YOEHRIQHSA-N 436.940 1.740 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3Cc4ccccc4C3)[C@H]2N1C(C)=O 95881133 CFJPFXRCAHHSOZ-IPQQVXMASA-N 447.535 1.675 0 1 IDAF COc1cccc(C(=O)[C@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c1 110672085 CIPHQRJOEIFHFY-LEWJYISDSA-N 437.496 1.764 0 1 IDAF CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(C)C 169319848 YSOFSRKCAJLYTE-CADBVGFASA-N 428.618 1.165 0 1 IDAF CCCC(=O)[C@H]1C(=O)[C@@H](C[C@@H]2C(=O)[C@@H](C)C(=O)[C@@H](C(=O)CCC)C2=O)C(=O)C(C)(C)C1=O 238784046 ZJHRUSPPIPIFIA-USXSHJJOSA-N 446.496 1.684 0 1 IDAF C[C@]12CC[C@@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 255252505 OFRQPIDILSGNKE-LFYBAWFVSA-N 432.513 1.507 0 1 IDAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(N)ncc2[nH]1 586934498 CROJTAIUCQQTRD-LBPRGKRZSA-N 443.938 1.648 0 1 IDAF O=C(NC[C@@H]1OC(=O)N2c3cc(F)c(C4=CCN(CCO)CC4)cc3OC[C@@H]12)C1CC1 1772584380 JHWVFNYMKAIVNQ-ICSRJNTNSA-N 431.464 1.520 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@@H](O)[C@@H]2O)cc1 2356287884 RHMZLUQLHMGYTQ-ABFRBSLYSA-N 432.420 1.665 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccncc3F)[C@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356288303 AHEVTKVNQUONTD-PYDYAWQMSA-N 433.455 1.442 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2-c2ccccc2)cc1 2356852523 QQJPBUNMFPJHIO-MKXGPGLRSA-N 427.486 1.334 0 1 IDAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4ccon4)CC3)c(F)c2)C(=O)O1 29128614 IAOJCIXDCHPKAP-HNNXBMFYSA-N 446.439 1.629 0 1 IDAF COC(=O)[C@@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 29322099 ZLAWDQOPWUTEAN-CABCVRRESA-N 438.502 1.641 0 1 IDAF Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1CCCC(=O)N1CCN(C)CC1 64448297 YYWQXACDBDCTHO-UHFFFAOYSA-N 443.935 1.997 0 1 IDAF CN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 95881036 LIPPLQAPJWOFIW-MJUUVYJYSA-N 427.476 1.107 0 1 IDAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)nn1 95907993 BDZIUCAOVCBDSU-LRXVAGHRSA-N 444.532 1.795 0 1 IDAF COc1ccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccccn3)O[C@@H]2CO)cc1 95908021 GEVYJHFWGQLEQA-VAMGGRTRSA-N 428.489 1.827 0 1 IDAF CC[C@]12C=CCN3CC[C@@]4(c5ccccc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 169413786 SASWULSUPROHRT-MVTPHRBASA-N 426.513 1.633 0 1 IDAF CCCCC[C@H]1Cc2c(C)c(O)c(C)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2CO1 2356437575 XUKJWPXLCBGIPO-YHIDOVLJSA-N 426.506 1.209 0 1 IDAF CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12 15956413 DCRPSJUFMLYVCT-ASSNKEHSSA-N 432.473 1.856 0 1 IDAF biogenic CC(C)N1C(=O)c2ccccc2[C@@H](NC(=O)[C@H](C)NC(=O)Cc2ccccn2)C(=O)N1C 27104903 AZIBDOAYVGGDGR-MGPUTAFESA-N 437.500 1.224 0 1 IDAF CCN1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)C(=O)C1=O 34820446 NJLOOHYIZKBYNA-UHFFFAOYSA-N 437.431 1.600 0 1 IDAF COc1ccc(/C=C/c2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1OC 68198887 DEJFSKBTILLYIQ-JRCCUDCKSA-N 436.896 1.414 0 1 IDAF CCN(C)c1ncc(C(=O)NCCNC(C)=O)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144904 OSNHZJRPOCRJMN-UHFFFAOYSA-N 431.493 1.491 0 1 IDAF COC[C@@H]1CC[C@@H](COC)N1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF 96271845 CQZGDWVTSVZNOU-GJZGRUSLSA-N 442.509 1.780 0 1 IDAF COC(=O)[C@@]1(C)CCC[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]12 103226631 HAKMHCYHCYXDLW-VGUYIGQBSA-N 435.561 1.955 0 1 IDAF COc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@H](C)NS(C)(=O)=O)n2)cc1OC 115622057 NQVFKFYSLGOFRJ-LBPRGKRZSA-N 447.517 1.362 0 1 IDAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NC[C@@H]2CCCO2)C(=O)[C@@]31C 504304729 XGDXGVGJOYVJQV-PUYAPDRXSA-N 440.500 1.896 0 1 IDAF biogenic CN(C1(C(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccccc1F 1772600861 MVCOPEUODMDXJS-IYYAYNBDSA-N 449.548 1.775 0 1 IDAF COC(=O)C1=C(CN2CCOCC2)NC(c2nccn2C)=N[C@@]1(C)c1ccc(F)cc1 1857566586 PEWWPRUTRIYRBL-QFIPXVFZSA-N 427.480 1.584 0 1 IDAF COC(=O)[C@]1(C)[C@H](O)CC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)C[C@@H]12 2356411568 SVMFGPCJDDIVQK-OYIRGDSUSA-N 435.561 1.955 0 1 IDAF C[C@]12CC[C@H](O)[C@@H](O)[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 2356624871 RHIQPXHDMPKJGN-NRCGJAAVSA-N 432.513 1.363 0 1 IDAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)cc1)CC2=O 13334205 PUWJAAZFHRQRJQ-NZFZGXJISA-N 432.425 1.314 0 1 IDAF biogenic C[C@H]1OC(c2cccc(O)c2O)=N[C@H]1C(=O)NCCCCNC(=O)c1cccc(O)c1O 14653700 TZYHZQRDONBPTB-SJKOYZFVSA-N 443.456 1.369 0 1 IDAF biogenic COc1ccc(OC)c2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O 26747483 NCRWZJOWOSHPED-UHFFFAOYSA-N 433.471 1.574 0 1 IDAF C[C@@H](N[P@@](=O)(O)OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)C(=O)O 28520344 RBWKRPXNZCXHHH-FOGDFJRCSA-N 437.397 1.280 0 1 IDAF COC(=O)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1 82196026 HXLJGDDJJNOYBJ-UHFFFAOYSA-N 428.411 1.933 0 1 IDAF CC(=O)OC[C@@H]1CC(n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@H]1COC(C)=O 95597557 NJHQGNJFHVCYLU-OALUTQOASA-N 442.468 1.700 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)[C@@H]2N1C(=O)c1cnccn1 95866963 JHOJGSWODVQHRT-GEYQFGGHSA-N 449.511 1.144 0 1 IDAF CCc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(OC)c1F 96173871 VPIGILKZCIYGRP-FKIZINRSSA-N 434.422 1.793 0 1 IDAF CCC(=O)[C@@H]1C(=O)[C@H](C[C@@H]2C(=O)[C@@H](C(=O)CC)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O 169719650 OLUHZGASAASKLT-BAESOJJISA-N 432.469 1.294 0 1 IDAF COc1ccccc1N1CCN(CCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 299819358 BUHBOWJCWQWYTJ-UHFFFAOYSA-N 440.548 1.435 0 1 IDAF N[C@H](Cc1nc2cc(Cl)cc(Br)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587222520 YWNGDIIUVGCRQC-BDAKNGLRSA-N 447.673 1.283 0 1 IDAF COC(=O)c1cc(C)c(C(=O)OC[C@@H](O)CO)c(OC)c1C(=O)c1c(C)cc(O)cc1O 1857548252 ZPBYVVFEVZVNBB-ZDUSSCGKSA-N 448.424 1.251 0 1 IDAF Cc1c(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCCC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857608141 CEZXIEFPCJHPTG-QGZVFWFLSA-N 449.515 1.381 0 1 IDAF CN1[C@H]2CCN(Cc3cccc(Cl)c3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCOCC1 2356839482 LUXXKFFEALESFP-SVFBPWRDSA-N 434.968 1.352 0 1 IDAF COc1ccc(C2=C(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C=C3[C](O)C=C(O)C=C3O2)cc1O 2356855615 BDBPNLYRTMGZOU-HKEAHRGHSA-N 447.416 1.114 0 1 IDAF COC(=O)C[C@@H]1C(=O)NCCN1Cc1nc(N2CCCC2)c2cc(OC)c(OC)cc2n1 11978800 MVMNNNGLHSBKFJ-MRXNPFEDSA-N 443.504 1.111 0 1 IDAF C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)c(F)c1)c1ccc2c(c1)NC(=O)CO2 13489428 QSGZFIAIMITZHA-JTQLQIEISA-N 428.424 1.440 0 1 IDAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1C[C@@H](O)[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29391395 LILMKTKATZAEQA-KNDFWCDDSA-N 434.345 1.810 0 1 IDAF N[C@@H](CC(=O)N1CCC[C@H]1c1nc(N2CCOCC2)no1)Cc1cc(F)c(F)cc1F 45317737 BMEZKLJURVSDDT-DYVFJYSZSA-N 439.438 1.947 0 1 IDAF CN(CCC(=O)N1CCN(c2ccncc2)CC1)S(=O)(=O)c1cccc2nsnc12 73219005 PVPZHDXORJGAOP-UHFFFAOYSA-N 446.558 1.446 0 1 IDAF C[C@@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 85534252 MUOHJTRCBBDUOW-YXUOPCPJSA-N 448.512 1.175 0 1 IDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2 95901721 MRLAOALNSBFOMY-IRLNJFMJSA-N 431.533 1.584 0 1 IDAF CO[C@@H]1C(=O)C[C@]23C[C@H](CC(C)=O)N(C)[C@@]24C[C@@H](O[C@]14OC)c1cc2c(cc13)OCO2 101586300 SOMHCTSZFQAYCX-SWKHDPQKSA-N 429.469 1.881 0 1 IDAF C=[S@@](N)(=O)C(C)(C)c1cc(N2CCOC[C@H]2C)nc(-n2c(NC)nc3ccccc32)n1 169694616 CTVGYLGOJOMONM-JKGBWWFKSA-N 443.577 1.908 0 1 IDAF O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586888909 KPFJOUOOHWPNJI-ZIAGYGMSSA-N 445.375 1.861 0 1 IDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(I)c2[nH]1 586939411 OEBGOAGWYKGMDD-MRVPVSSYSA-N 431.259 1.941 0 1 IDAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(C(=O)OC)ccnc3[nH]2)c1 587230078 DYQMHBCIJBNROD-UHFFFAOYSA-N 425.445 1.692 0 1 IDAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)OC2 1857652813 JMDUOQSYEVXQFG-DEYRLNKFSA-N 435.429 1.693 0 1 IDAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@H]1O)Nc1cccs1 2356290307 OOJOMXJTNARUTO-SEQRPAEDSA-N 431.461 1.413 0 1 IDAF CC=C1CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@H](OC(C)=O)C[C@H]1[C@]4(CO)C(=O)OC 2356398655 YKWZJLVAKWBWGX-GRAZHTGVSA-N 426.513 1.839 0 1 IDAF COC(=O)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1 27522634 ASYAFOMKQHLDEF-RBUKOAKNSA-N 427.501 1.691 0 1 IDAF CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)N 95592507 BKRFMPSFQHBJGO-MNWLJHKSSA-N 429.561 1.934 0 1 IDAF O=C(NCc1ccccc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cccnc1 95880555 CLCANBKWYJGKTL-NAMDQGSHSA-N 430.508 1.724 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1C(=O)c1ccc(F)cc1 95884590 QHTBDTJLVQLHTQ-LTEJCMSVSA-N 439.487 1.913 0 1 IDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccccc1Cl 95887132 WLNIOOYIEOTSJB-LCLWPZTBSA-N 436.936 1.892 0 1 IDAF CCC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@H]21 95887650 LJZGTTWSAOWWCB-HCXYKTFWSA-N 426.460 1.517 0 1 IDAF CN(C)CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 148115976 WPZVKHYZBGTHGE-UHFFFAOYSA-N 442.539 1.177 0 1 IDAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cccc(S(N)(=O)=O)c3[nH]2)c1 587232496 XYWBHPGHLWXYGU-UHFFFAOYSA-N 445.501 1.158 0 1 IDAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(CC(=O)N(c3ccc(Cl)cc3)N=C1C(N)=O)NCC2 962921037 FTYSVMSTQCUAPP-JOCHJYFZSA-N 439.903 1.661 0 1 IDAF CC(=O)OC[C@@]12[C@@H]3CC[C@H](O)[C@]1(O)CO[C@]2(O)C[C@@H](C)[C@]31C[C@@H](c2ccoc2)OC1=O 1857755841 PDJXLEORRFBKGA-HFGPNYIFSA-N 436.457 1.064 0 1 IDAF O=C(N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1Oc1ccc2c(c1)OCO2)c1ccccc1 2356868328 XAJYZLYNAPRMQA-RGCFKVTRSA-N 437.412 1.331 0 1 IDAF C/C=C/c1ccc(OCC(=O)NC[C@@H](O)CNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 40503718 IGVDCSXEGLPNDV-IWAYRVGRSA-N 445.560 1.787 0 1 IDAF O=C(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccccc1F 95908183 RDGNRWNQTDLRBG-ZYSHUDEJSA-N 432.496 1.907 0 1 IDAF COC[C@@H]1C[C@@H](OC)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF 96271868 VYMYMLZCAIOYEX-UONOGXRCSA-N 428.482 1.390 0 1 IDAF Cn1c(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)nc2ccccc21 205032832 YUXWLNINYWGZAN-ZSOIEALJSA-N 444.459 1.378 0 1 IDAF O=c1nc(N2CCOCC2)[nH]c(N[C@@H]2CCCNC2)c1-c1csc(-n2cccn2)n1 220763890 KAVLANJWWMSOJI-CYBMUJFWSA-N 428.522 1.080 0 1 IDAF COc1ccc(C=c2nc(O)c(=Cc3cc(OC)c(OC)c(OC)c3)nc2O)cc1OC 253637421 IKTHRERUSYOAGA-UHFFFAOYSA-N 440.452 1.588 0 1 IDAF O=C1c2ccc(O)cc2O[C@](CO)(CN[C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(F)cc1 587378076 UGHYSORGMBYEKQ-VMRPVKRXSA-N 435.473 1.398 0 1 IDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N(C)C)n(C)c(=O)n(C)c2=O)N1 587758909 JQEXGQNEMHWOOD-PSLIRLAXSA-N 425.302 1.675 0 1 IDAF CCOc1ccccc1N1CCN([C@@H]2NC[C@@H]3C(=O)N(C4CCCC4)C(=O)N[C@@H]3N2)CC1 618016491 XHWKNHVRODNKRB-RBDMOPTHSA-N 442.564 1.120 0 1 IDAF Cc1cncc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@H]2C(F)(F)F)c1 1772642920 YHGUUWGFTFIRKO-ZOBUZTSGSA-N 449.433 1.948 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@H](O)[C@H]2O)cc1 2356287886 RHMZLUQLHMGYTQ-XJNFMUPTSA-N 432.420 1.665 0 1 IDAF COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NS(=O)(=O)c4cccs4)CCN3C2=O)cc1 2356439194 HWGSPWYIALLIIC-PVAVHDDUSA-N 449.554 1.136 0 1 IDAF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](C=CC[C@H](C)[C@H](O)[C@H](C)O)[C@H]1O 2356455120 HOIPGQDLLAWNHD-QLFKNCJHSA-N 429.557 1.726 0 1 IDAF C[C@@H]1N=C2N[C@H](CCCCCCCO)C[C@H]3CCC(=C1C(=O)OCCCCNC(=N)N)N23 2356794888 IDZQIPKXZXFJKL-RCCFBDPRSA-N 448.612 1.964 0 1 IDAF Cc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)N(C)Cc4ccccc4)[C@@H]32)cc1 2356824177 GTERMASKBPPWAO-CRSSMBPESA-N 425.554 1.827 0 1 IDAF CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(N)=O 4574498 GNHVPYLBVPZWJZ-YVSFHVDLSA-N 440.585 1.933 0 1 IDAF CC(C)[C@H](N)C(=O)N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 29473311 NPFADDOCJCNGEK-ZBEGNZNMSA-N 431.468 1.247 0 1 IDAF CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C 82235211 ALPHPYQBEXHVQC-JTDSTZFVSA-N 448.589 1.428 0 1 IDAF O=C(Cc1ccccc1O)NCCCNCCNCCCNC(=O)Cc1ccccc1O 95596293 OHUYBUZSRKTHHM-UHFFFAOYSA-N 442.560 1.075 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1cccnc1 95818541 QSHHTQCGWZKCKD-OPYAIIAOSA-N 430.553 1.330 0 1 IDAF NC(=O)c1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1 1857548402 IVKMHAXTGHCVDQ-UHFFFAOYSA-N 435.513 1.776 0 1 IDAF COc1ncc(-c2cc3c(c(OC[C@@H]4CN(C)CCO4)c2)COC3)cc1NS(C)(=O)=O 1857579087 LAKNCFVOLBSBLJ-KRWDZBQOSA-N 449.529 1.868 0 1 IDAF C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]21C[C@H]2C(=O)N[C@@H](O1)c1nc3ccccc3c(=O)n12 1857611304 LBXIJULPKFPKKF-JBVXHHJSSA-N 429.436 1.046 0 1 IDAF O=C(Cn1c(=O)n(C[C@H]2CCCO2)c(=O)c2ccccc21)N1CCN(c2ccccc2)CC1 3958328 QAWOKCYZCBKKBP-HXUWFJFHSA-N 448.523 1.691 0 3 IDAF C[C@H]1C[C@H](C)CN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)C1 9724582 KYFLTZCLXBWCPE-HOTGVXAUSA-N 447.557 1.678 0 1 IDAF C=C1CC[C@H](OC(C)=O)[C@]2(C)C=CC(=O)[C@H](C)[C@@H]2[C@H](O)[C@]2(O)[C@H](C)C(=O)O[C@@H]2[C@@H]1Cl 13386527 HENRLMNHFQWNTI-CBXOCZBDSA-N 440.920 1.927 0 1 IDAF biogenic OC[C@@H]1O[C@@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O 36272284 TZYJXOMNJGXXGA-RPLOAYLJSA-N 445.479 1.662 0 1 IDAF CCC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@@H]21 95887653 LJZGTTWSAOWWCB-ZSYWTGECSA-N 426.460 1.517 0 1 IDAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1 95889508 HOWCPYZGABXTMR-QANKJYHBSA-N 444.513 1.912 0 1 IDAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCS(=O)(=O)CC2)CC1 117610957 POFOVSSQYYGIPJ-GASCZTMLSA-N 441.579 1.013 0 1 IDAF Cc1ncnc(C(=O)NC[C@H](O)CO)c1Nc1ccc(I)cc1F 169337229 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COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccnc1)N(C)[C@@H]2c1cccnc1 100056103 UVQUONDMOVVIJI-GIHONLOASA-N 438.484 1.038 0 1 IDAF NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3[nH]c(-c4ccccc4Cl)nc23)C[C@@H]1O 114582398 YKTNFMDCYQYTIZ-CWSCBRNRSA-N 438.897 1.445 0 1 IDAF COCCN1C(=O)CC[C@@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@H]2N(C)c1ccccc13 195424724 PNNUDRSZJRIMHV-GCJKJVERSA-N 427.457 1.024 0 1 IDAF COc1ccc(-n2ncc3cnc(-c4cncc(C)n4)cc32)nc1N1CCNC[C@@H](O)C1 216481368 VBLIOVPAIOHWTR-MRXNPFEDSA-N 432.488 1.360 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(C)(=O)=O)cc3[nH]2)[C@@H](C)O)cc1 586935301 LFNLMDVCTIZETJ-PIGZYNQJSA-N 439.515 1.375 0 1 IDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21 587408037 DHWJWSZTTJCAIX-OAQYLSRUSA-N 443.481 1.411 0 1 IDAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@@]1(O)C(C)(C)CCC(=O)[C@]21C 2356421239 ZYLJCUKCYXHXHV-BLYWMVOMSA-N 434.485 1.757 0 1 IDAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCC[C@@H]3CO)[C@H](O)CC[C@@H]2[C@]1(C)CO 2356650920 WECAUXLLVVCMMQ-CMHDHDCYSA-N 440.581 1.660 0 1 IDAF CC(=O)OC[C@@](O)(COC(=O)c1ccccc1)[C@H](O)C=CCOC(=O)c1ccccc1 2356673723 OCQFOVJTJRPGIU-NFBKMPQASA-N 428.437 1.912 0 1 IDAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)CCC(=O)O)C=C2C)CC1 2356872194 YQHKCLBUJDRLGX-SLFFLAALSA-N 435.565 1.903 0 1 IDAF COc1cc(CNC(=O)Nc2nnc([C@H]3C[C@H](O)[C@@H](CO)O3)s2)cc(OC)c1OC 61905526 WIYFXIYRCVCQDE-ZLKJLUDKSA-N 440.478 1.069 0 3 IDAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)CCC(=O)O)C[C@H]2C(=O)N3)cc1 4236407 VJFHTEGOWUIKHY-IBGZPJMESA-N 437.452 1.832 0 1 IDAF biogenic CC(C)C[C@H](NC(=O)[C@@H](C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819323 HHHCHMWEUVMQER-BUFVEUBRSA-N 427.501 1.921 0 1 IDAF COc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)c2c(c1OC)O[C@@H](c1ccccc1)CC2=O 59778028 VPGZAAVNFQFLSM-HGJCVKKISA-N 446.452 1.617 0 1 IDAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(C)C)S(=O)(=O)c1ccc(OC)cc1 62188952 GGIQKEHIZONYJO-UXPWSPDFSA-N 443.610 1.725 0 1 IDAF CN(C)C(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCOCC1 95881433 GAIIVBPAQZZTRV-KZKAQZJJSA-N 441.572 1.894 0 1 IDAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)c1ccccc1F 95904830 XRNCHJXGRGGEOY-CWFSZBLJSA-N 436.505 1.833 0 1 IDAF N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CC(=O)N2CC[C@@H](F)C2)[C@@H]1c1cc(F)ccc1F 169701986 FHVSRZATIGXZJU-JWKLYUKHSA-N 448.493 1.717 0 1 IDAF O=C(c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1)N1CCN(CCO)CC1 587127889 CMXXAOUJWSXALW-UHFFFAOYSA-N 442.430 1.355 0 1 IDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(c2ccc3[nH]c(=O)c(=O)[nH]c3c2)N1 587775997 AVZKPYYKJQBUMQ-LILOVNGRSA-N 448.248 1.980 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@H](CCN2C(=O)CN(C)C)Oc2cccc(c2)C=CNC1=O 2356467039 AMXAWKPSMWQEDY-CEDBRAGKSA-N 428.533 1.228 0 1 IDAF COc1c(C)c2c(c(O)c1C/C=C(\C)CN(CCP(=O)(O)O)C(C)=O)C(=O)OC2 36338570 CTVDXZNQAVJRHH-VZUCSPMQSA-N 427.390 1.895 0 1 IDAF Nc1ncnc2ncn([C@H]3CC[C@@H](COS(=O)(=O)NC(=O)c4ccccc4O)C3)c12 40764368 QNELDFKVSYNMOB-NEPJUHHUSA-N 432.462 1.147 0 1 IDAF OC[C@H]1O[C@H](n2cnc3c(NCc4c(Cl)cccc4Cl)ncnc32)[C@H](O)[C@@H]1O 49017290 RFGDSMVWSQFLNE-GDLHICMESA-N 426.260 1.357 0 1 IDAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O 82236042 ZJHNZXFRJSILBK-IBGZPJMESA-N 430.549 1.787 0 1 IDAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)NC[C@@H]1C 95667265 ORFROPTWDCALKP-AVYPCKFXSA-N 427.505 1.823 0 1 IDAF Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1 95845909 ADWJBSWPWOPVMW-IIMJZQEZSA-N 443.548 1.763 0 1 IDAF O=C(NC1Cc2ccccc2C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)CC1CC1 95881807 WBLJESZVKDDCFM-WOLFRULKSA-N 447.535 1.422 0 1 IDAF O=C(Cn1ncn2nccc2c1=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657633 BTGBIGVKIPDJFD-UHFFFAOYSA-N 434.362 1.887 0 1 IDAF CC(=O)CC(=O)NCCNC(=O)C[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587754701 KTQIOHMYQSKFNV-NSPYISDASA-N 442.329 1.939 0 1 IDAF C[C@@]1(CC(=O)Nc2ccc(Cl)cn2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963211300 BOYTZPDFMMSTCJ-PJSUUKDQSA-N 428.880 1.460 0 1 IDAF C[C@H]1C[C@@H](Nc2nc(N3CCOCC3)nc(O)c2-c2ccc3ccccc3n2)[C@H](O)[C@@H]1O 1772625804 UHWHHMOXGHPIMW-KORVSZGISA-N 437.500 1.776 0 1 IDAF CNc1cc(=Nc2cccn(-c3ccc(F)nc3)c2=O)[nH]n2c(C(=O)NC3CC3)cnc12 1857573115 HZFXQHPLBDWPPX-UHFFFAOYSA-N 434.435 1.514 0 1 IDAF CC[C@]12C=CCN3CC[C@]4(c5ccccc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1C(=O)OC)[C@H]32 2356424160 PKGMBIOEGLBVKD-PZAKEOCDSA-N 426.513 1.490 0 1 IDAF Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)NCc1ccc(F)cc1 15935127 KXNOUVZAGIYQBG-UHFFFAOYSA-N 431.287 1.550 0 3 IDAF CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@H]1CCCCNCCCCCNC1=O)P(=O)(O)O 3800920 RQNKISSEPZPZDA-OKZBNKHCSA-N 448.545 1.449 0 1 IDAF CNC(=O)COc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1ccccc1Cl 27181467 HTHKGFHQTSWDSF-KRWDZBQOSA-N 449.935 1.153 0 1 IDAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@H](O)C[C@H](N)CC(C)C)C(C)C 29232203 RCZVWNRAXBXPPY-JBPLPALLSA-N 449.592 1.542 0 1 IDAF Cc1ccccc1OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 49020929 IUTJXZOXHFVWDR-HXLNDQMISA-N 427.461 1.034 0 1 IDAF Cc1ccc(S(=O)(=O)C[C@H](C2C(N)=NN=C2N)S(=O)(=O)c2ccc(C)cc2)cc1 53133453 XDDDRUHNVUIXTC-MRXNPFEDSA-N 434.543 1.179 0 1 IDAF CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1 95601928 DWMQGQSPNDGKJC-PLACYPQZSA-N 428.614 1.513 0 1 IDAF Cn1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1C(N)=O 101500490 KZDYTAXBOFTVGN-RMHZUWNSSA-N 434.504 1.969 0 1 IDAF Nc1nc2[nH]c(CCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1 103278186 OXCYOGOEPBVZSJ-AWEZNQCLSA-N 435.481 1.541 0 1 IDAF OCCCc1cn(C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 169353813 CSUMERSQNWQRFA-NRFANRHFSA-N 447.490 1.298 0 1 IDAF Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCS(=O)(=O)[C@H](C5CC5)C4)ccc23)cn1 221618986 DJWNWHNVQNUTBT-NRFANRHFSA-N 439.541 1.743 0 1 IDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)(c2cc(S(N)(=O)=O)cn2C)N1 587840815 MRXQRQQLDSCZFR-PWJLMRLQSA-N 446.298 1.437 0 1 IDAF COC(=O)C1=C(CN2CCOCC2=O)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1 1857613764 TUGRUORLBOAGGN-NRFANRHFSA-N 444.488 1.833 0 1 IDAF CS(=O)(=O)c1ccc(OCC2(CNC(=O)c3ccc(F)cc3)C[C@H](O)[C@@H](O)C2)cc1 2356301545 LXINASCOSBAZLP-OALUTQOASA-N 437.489 1.540 0 1 IDAF CC(C)=CCCC(C)=CCO[C@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](C)[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1O 2356410012 ZBANEZUKJSONQR-UEZJSRPASA-N 444.565 1.509 0 1 IDAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12 2356580610 UDDBQHDQODRIRM-OJUGTZTBSA-N 435.561 1.955 0 1 IDAF C[C@@H]1C(=O)N2c3ccccc3[C@@]34C[C@H]5C(=O)N(CN1[C@@H]23)[C@@H](O4)c1nc2ccccc2c(=O)n15 2356752457 QWWBXBCMNXTPTL-GTQHBOLESA-N 441.447 1.442 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NC(=O)c3ccco3)CN12)NCc1ccc(F)cc1 2356809633 ARSLJVOYFVTKBZ-KZNAEPCWSA-N 428.464 1.186 0 1 IDAF O=C(CCc1cccc(NS(=O)(=O)O)c1)NCc1cccc(NS(=O)(=O)O)c1 14952768 UWGCDTODPMLETQ-UHFFFAOYSA-N 429.476 1.365 0 1 IDAF in-vitro Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3ccc(Br)cc3)C2)cc1F 49792406 IYZAUDYNOFCLEW-QWRGUYRKSA-N 431.287 1.799 0 1 IDAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCCCN3CCOCC3)c2cc1OC 82119726 PGLSXAYOAFGTNO-KRWDZBQOSA-N 445.564 1.990 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1cccc(O)c1 95810151 GQDZDOSXBZGUQJ-SVMVAKDDSA-N 445.564 1.640 0 1 IDAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1C(=O)C1CC1 95880462 COGOHFRHRORWQV-SGLNWRHMSA-N 439.487 1.643 0 1 IDAF COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1 95899493 FXINGHTZOQSVHK-ZLLBNUPZSA-N 448.516 1.199 0 1 IDAF COc1ccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccccn3)O[C@H]2CO)cc1 95906748 COYRZIMCDQBJMO-AQNXPRMDSA-N 426.473 1.603 0 1 IDAF CN(C)C(=O)C(F)(F)[C@@H](c1ccccc1Br)C1C(=O)N(C)C(=O)N(C)C1=O 102947473 XRAJUCPERLATGD-LBPRGKRZSA-N 446.248 1.923 0 1 IDAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CCC[C@H](C(N)=O)C3)c2c1=O 115624658 OKGWYFIJNQNQCB-KRWDZBQOSA-N 448.527 1.534 0 1 IDAF CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2C 169340972 IPQVHKNNVQDDIM-UHFFFAOYSA-N 431.522 1.069 0 1 IDAF COc1cc2c3c(c1)O[C@](C)(CCCCN1C(=O)[C@H]4[C@@H](N=CN4C)N(C)C1=O)[C@@H](C2)C3=O 587436472 ROUXTJQQQYLIBE-SHLYYBDNSA-N 440.500 1.934 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@H](O)[C@H]2O1 2356751475 ILPWROZSELRZSX-DRACIFKTSA-N 432.439 1.234 0 1 IDAF CCOC(=O)CCNC(=O)N1CCC2(CC1)CCN(c1ccc(C(=N)NO)cc1)C2=O 3947886 WPRYUBZRUOJTTC-UHFFFAOYSA-N 431.493 1.472 0 1 IDAF Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)c2ccccc2)c(N)c1=O 13489218 BUIUXNUKSBOYIU-UHFFFAOYSA-N 441.513 1.174 0 1 IDAF C[C@@H]1CCC[C@H](NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)[C@@H]1C 20484331 VCKPWHXCPDTAQR-WZRBSPASSA-N 433.372 1.988 0 1 IDAF CCOCCN(CCOCC)C(=O)c1cnc(NCCNC(C)=O)nc1-c1ccco1 82142707 STPWZRGKRGQMTD-UHFFFAOYSA-N 433.509 1.800 0 1 IDAF O=C(NCC(F)(F)F)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCC(F)(F)F 95864499 LNIFNTVPABEUDA-RCCPXBDUSA-N 427.345 1.443 0 1 IDAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)O)O[C@@H](CO)[C@H]2O3)cc1 95900389 IEHAYHWJNYCLRG-DYZHCLJRSA-N 449.481 1.965 0 1 IDAF Cn1ncc(NC(=O)c2nc(-c3ccccn3)sc2N)c1N1CCNCC(F)(F)C1 169699302 PRILMORRGUIIQS-UHFFFAOYSA-N 434.476 1.818 0 1 IDAF CCOC(=O)OC[C@H]1O[C@H](Oc2ccccc2Cc2ccc(OC)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 169725032 QLXKHBNJTPICNF-AANPDWTMSA-N 448.468 1.646 0 1 IDAF Cn1c(=O)c(C(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)c(O)c2ccccc21 1772641326 RJOTUTMQRBJPKO-UHFFFAOYSA-N 448.523 1.708 0 1 IDAF Cc1ccc(-c2cc(C(=O)N3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 1857592465 MVWIFDDJQANEGY-UHFFFAOYSA-N 426.498 1.968 0 1 IDAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NC(=O)Nc3ccccc3)CN12)NCc1cccnc1 2356853294 RFKVMNQIERAPBF-VAMGGRTRSA-N 436.516 1.241 0 1 IDAF Cc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)NCCCN3C[C@@H](C)C[C@@H](C)C3)sc2n1 3960217 PNKOOWZWQWLUHD-HLLBOEOZSA-N 432.594 1.912 0 3 IDAF N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1 27996264 ZLVJBSQEZXKUSC-ZENOOKHLSA-N 435.468 1.982 0 1 IDAF Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1 95675707 LEDFMEUSPBTDMF-BZSNNMDCSA-N 431.493 1.465 0 1 IDAF CN(C)Cc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@H](CO)O2)nn1 95677156 JOZKTRAUEBYZEE-UWVAXJGDSA-N 446.508 1.189 0 1 IDAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO)c1cccc(F)c1 95905255 UELYGSFVHXTZRB-MISYRCLQSA-N 436.505 1.833 0 1 IDAF O=C(O)CC[C@]1(c2ccc(F)c(F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963210376 ZPLOLSXVKDLEEH-QYWGDWMGSA-N 430.411 1.554 0 1 IDAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)NC(=O)c2ccccc2O)[C@H]1NC(C)=O 1772647189 OOBKMKSDQYJBGY-QXAKKESOSA-N 446.504 1.508 0 1 IDAF CCOC(=O)OCOC(=O)c1c(OC)ccc2c1OB(O)[C@@H](Sc1nncs1)C2 1911573417 YUWXLYSBTFYKBN-NSHDSACASA-N 440.264 1.950 0 1 IDAF CCCCC[C@@H]1Cc2c(C)c(O)c(C)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2CO1 2356437574 XUKJWPXLCBGIPO-XDFVJKNYSA-N 426.506 1.209 0 1 IDAF Cc1cccc2c1NC(=O)CN([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O 786755 GLVOEZLSPBPFED-QFIPXVFZSA-N 442.560 1.787 0 1 IDAF CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 13486963 DTKJGQRHUHIVHR-UEXGIBASSA-N 425.441 1.028 0 1 IDAF NCCCC[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N1COC[C@H]1C(=O)O 29239822 BMZMDXKVONWOAH-ROUUACIJSA-N 442.449 1.978 0 1 IDAF Cn1ccc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1 36520086 PRHMKGKKUARNFW-UHFFFAOYSA-N 440.479 1.502 0 1 IDAF COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(O)cc1 37866139 ZDXBUNGSLQDEGV-HNNXBMFYSA-N 430.482 1.921 0 1 IDAF C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4nnn[nH]4)cn1c23 43203724 PGGOXLGRXYEHIB-JTQLQIEISA-N 425.428 1.555 0 1 IDAF COC(=O)Cn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82210054 LBCYWPQWWDBPER-AWEZNQCLSA-N 430.461 1.793 0 1 IDAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1Cc1cocn1 95866481 FSEOLNCVSJNCQV-KRXUUXHPSA-N 449.511 1.588 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccn3)[C@@H]2N1CC1CC1 95880509 IINCCXMGNJYWFY-VNVFKDOTSA-N 434.540 1.966 0 1 IDAF NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 473086866 IJJGNQUJORCACD-UHFFFAOYSA-N 430.412 1.497 0 1 IDAF OC[C@H]1C[C@@H](Nc2nc(N3CCCC3)nc(O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O 473115520 UCINNDFXFDNZAE-ZPUIDXCVSA-N 443.529 1.574 0 1 IDAF NS(=O)(=O)c1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587606862 IWHNLPRVLSZUDI-DYESRHJHSA-N 438.417 1.849 0 1 IDAF O=C(O)CCCCCCC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356428290 FRYDKAQIHUYGDP-YYDGMXKLSA-N 448.553 1.528 0 1 IDAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)Cc1ccccc1 13589590 MDFBTPMSHHCBFM-KRWDZBQOSA-N 434.470 1.445 0 1 IDAF CC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)CC1)C(=O)O 15958251 LFGKSTXMMGLRGH-QUCCMNQESA-N 428.533 1.892 0 1 IDAF biogenic O=C(CS(=O)(=O)c1ccccc1)N[C@@H]1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1 25196372 WUFBZTRLLHQHSR-KDOFPFPSSA-N 427.482 1.202 0 1 IDAF biogenic CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3ccccc3)CS(=O)(=O)[C@H]12 26508171 UDPPXSMFKKRISQ-DOTOQJQBSA-N 425.528 1.986 0 1 IDAF C[C@]12CC[C@H]3c4ccc(O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@@H]3[C@@H]1CC[C@H]2O 59066857 MUOHJTRCBBDUOW-BNOXFRDVSA-N 448.512 1.175 0 1 IDAF in-vitro CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95714963 DHKXXLZGLOQMBT-QYWGDWMGSA-N 447.557 1.996 0 1 IDAF COc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1OC 98083688 VHDFPWKESGSWFS-UHFFFAOYSA-N 425.488 1.487 0 1 IDAF CNC(=O)c1nn(CCOC)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 140526985 YZDSIMWDVDWOBL-UHFFFAOYSA-N 436.476 1.947 0 1 IDAF CC(=O)O[C@@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@]1(O)COC(=O)c1ccccc1 213749620 WBFAMVDHSGIPNA-UGTOYMOASA-N 426.421 1.663 0 1 IDAF Cn1cc(S(=O)(=O)N2C[C@@H]3CC[C@H](NC(=O)c4ccc(Cl)cc4Cl)[C@H]3C2)nn1 261146749 OACBZHMUMSVRTK-XEGUGMAKSA-N 444.344 1.951 0 1 IDAF COC[C@H]1O[C@H](O[C@@H](CCCCCC(C)=O)CCCCCC(=O)O)[C@@H](O)[C@H](O)[C@H]1O 2356379789 IBDPEULNUMJDEE-GLNRLIEQSA-N 434.526 1.400 0 1 IDAF CC(C)OC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C 61945758 IKLKAEKDATVYNM-JFIYKMOQSA-N 425.530 1.279 0 3 IDAF CC1=C(C)C[C@@H]2C(=O)N(CCCCN3CCN(c4ncccn4)CC3)S(=O)(=O)[C@H]2C1 25978397 XTXFMSMFKDEYJU-OALUTQOASA-N 433.578 1.666 0 1 IDAF Nc1cc(N)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1 29561521 JTBQUEMZJXWQEI-HNNXBMFYSA-N 426.429 1.825 0 1 IDAF CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3ccc(O)cc3)c2)OC1(C)C 95576747 MUEUXVPQEBLPOJ-WBADGQHESA-N 445.512 1.988 0 1 IDAF Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)CN5CCOCC5)C[C@@H]34)cc2)cc1 95871462 UNXYFLQJDNVEMA-FXSPECFOSA-N 449.551 1.492 0 1 IDAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)CC1CC1)N1CCc2ccccc2C1 95880906 PAHJMAUPRZQLOD-KYXKYNKESA-N 447.535 1.724 0 1 IDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccncn1 95887123 NYVFUIYOPYIRRS-YSFYHYPLSA-N 444.507 1.432 0 1 IDAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2ccccc2F)c2ccccc21 143852526 VVNBGKKCPQZWQI-LIRRHRJNSA-N 438.463 1.957 0 1 IDAF CN(C)C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1 205019388 APCOCRQLBIEWFU-LPPOOGIUSA-N 447.503 1.594 0 1 IDAF CN1CCN2C[C@@H](NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)C[C@H]2C1 261185742 XJDDEFAOESHKGJ-GMAHTHKFSA-N 439.604 1.505 0 1 IDAF CC[C@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c(O)nc2ccccc2c1=O)C(=O)O 504248871 NKLARHDZJWJDSF-QANKJYHBSA-N 446.504 1.249 0 1 IDAF biogenic COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(=O)N2CCCC2)C[C@H]1OC 653712861 WGBLULDSWQGXLB-PKOBYXMFSA-N 438.956 1.762 0 1 IDAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCN2CC[C@@H](N(C)C)C2)nc1 1772653724 SDJIALPIKLYWLZ-QGZVFWFLSA-N 435.598 1.671 0 1 IDAF N=c1nc(O)c2cc(CCNC(=O)c3ccc(C(=O)NCc4cccnc4)cc3)[nH]c2[nH]1 1857534998 XVEHMXAYEWAUAY-UHFFFAOYSA-N 431.456 1.374 0 1 IDAF Cc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4ccc(F)c(F)c4)C3)C2=O)o1 2356295728 XNZQVNLXHLXWOT-HNAYVOBHSA-N 431.439 1.425 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(C)C)NC1=O 2356406594 ACTUUECIBHHYLY-KZYORJDKSA-N 438.613 1.734 0 1 IDAF CC(C)=CC(=O)N[C@@H]1CCN(C(=O)C=C(C)C)[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O 2356578116 GBNBWNBIEJSBOT-WOIUINJBSA-N 440.544 1.217 0 1 IDAF O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)nc1 13673245 DFCKVMFGLWCSNQ-INIZCTEOSA-N 430.848 1.853 0 1 IDAF C[C@@H]1C[C@@H]1CNc1cc(C(=O)N[C@H](CN)Cc2ccccc2)cc(N(C)S(C)(=O)=O)n1 28953540 YVDYUARNOWTGPV-LZQZEXGQSA-N 445.589 1.845 0 1 IDAF C[C@H](NC(=O)[C@@H]1C[C@H](OCc2ccc(F)cc2)CCN1C(=O)c1cccn1C)C(N)=O 33899207 DAMBGOOGQUBNEL-YJLNNSPDSA-N 430.480 1.344 0 1 IDAF biogenic CCOc1ccc2c(c1)[C@@H](Nc1ncnc3c1ncn3[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CCC2 36272054 WERRUBKZVTWMKP-ZSZPTSAKSA-N 441.488 1.326 0 1 IDAF Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](C(=O)N(C)C)[C@@H](O)[C@H]1O 40407910 ASXINKHQNHEIHN-HRLGVUPISA-N 446.895 1.108 0 1 IDAF OC[C@H]1O[C@H](n2cnc3c(N[C@@H]4CCCC[C@@H]4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49109871 CDSUVXRXKVQKEJ-LLBDEHLISA-N 425.489 1.576 0 1 IDAF O=C(C1CN(S(=O)(=O)c2ccc3ncccc3c2)C1)N1CCN(c2ccncc2)CC1 84671985 YVPNQGPBJDONTM-UHFFFAOYSA-N 437.525 1.599 0 1 IDAF CCOC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(OC)cc2)[C@@H](O)[C@@H](O)[C@H]1O 89840380 QLXKHBNJTPICNF-LLVBAIKDSA-N 448.468 1.646 0 1 IDAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2 95732655 YMXRISRBAYOBDY-VWPFAFIFSA-N 439.516 1.897 0 1 IDAF NC(=O)C12CC3C[C@H](C1)C(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)[C@H](C3)C2 101390313 FIYNKWKDUNGCAQ-FNXWHJOJSA-N 449.548 1.775 0 1 IDAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccc3c(c2)C(=O)c2ccccc2-3)[nH]c1=O 102992783 LSJZZVLXCPYLGK-ACXSEBCSSA-N 438.487 1.953 0 1 IDAF CCC(=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 169340082 UVIOAKNWFGGRCJ-ATUMAIHMSA-N 426.550 1.129 0 1 IDAF O=C(CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F)c1cccnc1 210853223 XGBPPWZZWJJKCD-DZKIICNBSA-N 435.406 1.640 0 1 IDAF COc1cc2c(cc1OC)[C@@]13CCN(C)CC4=CCO[C@H]5CC(=O)N2[C@H]1[C@H]5[C@@]4(O)CC3=O 238774088 XNKNGPNWPWCKCC-OTGYPNLISA-N 440.496 1.041 0 1 IDAF CN(C)S(=O)(=O)c1ccc2nc(-c3nccnc3I)[nH]c2c1 587186712 PTKOXJSHINQXNF-UHFFFAOYSA-N 429.243 1.875 0 1 IDAF CC1(C)C(=N)N[C@@]2(c3cc(NC(=O)c4cnsn4)ccc3F)COC[C@H]2S1(=O)=O 1772650542 NBXVSRKCBQOQQR-CXAGYDPISA-N 439.494 1.297 0 1 IDAF CCCc1cc(=O)oc2c1c(OCCN1CCOCC1)cc1[nH]c(C(=O)N(C)C)[n+]([O-])c12 1857760872 MHEVSAFTNGADJN-UHFFFAOYSA-N 444.488 1.273 0 1 IDAF COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(Cc4ccccc4)C3)C2=O)cc1 2356318677 LXKYPWJWVJEOPS-SFTDATJTSA-N 449.507 1.032 0 1 IDAF Cc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4Cl)C3)C2=O)o1 2356687108 DKUMJUWEKWXVQH-VQIMIIECSA-N 429.904 1.800 0 1 IDAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccccc3)[C@H]12 2356815680 CUGIBNYREUDNTN-LHDHZVESSA-N 427.526 1.185 0 1 IDAF COc1cc2c(cc1OC)[C@H]1C(=O)c3ccc4c(c3O[C@H]1CO2)C[C@@H]([C@@](C)(O)CO)O4 14420791 HCVCUIIDODCONY-GJPOJAMWSA-N 428.437 1.871 0 1 IDAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@@H](O)C[C@@H](N)CC(C)C)C(C)C 29232183 RCZVWNRAXBXPPY-XWUOBKMESA-N 449.592 1.542 0 1 IDAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3nccn3)ccnc12 34821145 MMGWFAKSILPXDJ-UHFFFAOYSA-N 429.440 1.311 0 1 IDAF CSc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)c(C)c1C 49054766 JPWOQYHMCWLWDM-FQBWVUSXSA-N 440.949 1.574 0 1 IDAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(N)=O)cs2)c1 82084243 FMKXTJYNYZLTLA-CQSZACIVSA-N 438.531 1.238 0 1 IDAF COc1ccc(-c2coc3c([C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)c(OC)cc(O)c3c2=O)cc1 86002381 DXJQWYBXEGXWSW-KXAZNSGNSA-N 444.436 1.725 0 1 IDAF biogenic CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCOC)O[C@@H]1CO2 95888401 IHRBIJYXVKLGBU-SZVBFZGTSA-N 433.505 1.568 0 1 IDAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3cccnc3)c2)[nH]c1=O 114629675 VOPAVQOZCBMWEJ-YZLQMOBTSA-N 441.491 1.367 0 1 IDAF CC(C)(C)C(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=S)[nH]cnc21 169335907 KBKPBRWMLZMPAB-QYVSTXNMSA-N 430.379 1.860 0 1 IDAF COc1ccc(S(=O)(=O)N[C@H](c2nc3nc(Br)c[nH]c-3n2)[C@@H](C)O)cc1 586935120 CEPJPWRTLQQZSG-PELKAZGASA-N 442.295 1.476 0 1 IDAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(S)nc(S)nc3[nH]2)[C@H](C)O)cc1 586935567 LUSSIPBUFQSFRK-XVKPBYJWSA-N 427.533 1.339 0 1 IDAF Cc1c(C(=O)N2CC3(CCN(CC(F)(F)F)CC3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857598274 JDOBEUMYVYZSBL-UHFFFAOYSA-N 449.437 1.617 0 1 IDAF CSC[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O 15967856 RIHUJOWHAWJBEM-AEFFLSMTSA-N 441.509 1.416 0 1 IDAF biogenic O=C(NC(=O)c1ccccc1)NC1CCN(C[C@@H](O)[C@H]2COc3ccccc3O2)CC1 27985955 PQAATWANOQMFFD-WIYYLYMNSA-N 425.485 1.791 0 1 IDAF CN1CCN(c2ccnc(-n3ccnc3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 35273985 GSOOHDJMKOKFNJ-QGZVFWFLSA-N 435.488 1.218 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCCC3)N(C(=O)C3CC3)[C@@H]21 95866547 BDDQFQZVHLZVOY-WZCLIWAWSA-N 425.529 1.840 0 1 IDAF O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CCCC1 95903242 DZIFQUZGFVHCNY-NEWSRXKRSA-N 428.526 1.709 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@@H]1CO 95903844 YOVIKOMHMVLWHE-XYJFISCASA-N 426.535 1.188 0 1 IDAF COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccccn3)O[C@@H]2CO)c1 95906188 VIJXAPQWZHATHO-VAMGGRTRSA-N 428.489 1.827 0 1 IDAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)CN5CCOCC5)C[C@@H]3N4)cc2)c1 100108428 YMUGLUKGBHIOOW-FVRPBGSPSA-N 448.567 1.654 0 1 IDAF O=C(CCCCCCCCCCO)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 103255473 ZLKUBWDXEWWHOD-ZTFGCOKTSA-N 447.479 1.571 0 1 IDAF CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ncco4)o3)cc2Cl)CS1(=O)=O 209022215 LFWBCPDUZIJXPI-AWEZNQCLSA-N 428.883 1.912 0 1 IDAF Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)cn2)cn1 473136146 YBYBWGIRJCSNDL-FPOVZHCZSA-N 432.484 1.760 0 1 IDAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(C(=O)O)cc4[nH]3)CC2)CC1 586956129 VVXUBCUEXPFXKV-UHFFFAOYSA-N 449.533 1.574 0 1 IDAF O=C1N[C@H]2c3nc4ccccc4c(=O)n3[C@@H]1C[C@@]21c2ccccc2N2C(=O)[C@@H]3CCCN3[C@H]21 1857544092 GACSRZKCZGCRJX-AATVZCHVSA-N 439.475 1.601 0 1 IDAF C[C@H](NC(=O)c1cnn(-c2ccccc2)c1N)c1ccc(C(=O)NC(C)(C)C(N)=O)cc1 1857608981 MXBINBYZXRUCPX-AWEZNQCLSA-N 434.500 1.939 0 1 IDAF Cc1ccc(C)c(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)c1 13131535 HTKLFWSXUPJNSE-SFHVURJKSA-N 431.562 1.776 0 3 IDAF CN1C(=O)[C@](O)(Cc2ccccc2O)N(C)C(=O)[C@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12 14765793 XNRUYCJWMXPFHD-VGOFRKELSA-N 438.440 1.555 0 1 IDAF biogenic CCc1c2c(nc3ccc4c(c13)C[C@@H](CO)O4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 28470568 JTJGRQHPCNMNAA-VDBVYFBLSA-N 448.475 1.938 0 1 IDAF CCCC(=O)OC[C@H](CCn1cnc2c(O)nc(N)nc21)COC(=O)[C@@H](N)[C@H](C)CC 29484731 AWQICHCIONKAKT-IPYPFGDCSA-N 436.513 1.380 0 1 IDAF N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 39805925 YRXXUYPYPHRJPB-NQIIRXRSSA-N 447.495 1.447 0 1 IDAF biogenic COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3c(=O)c2O)cc1 59762525 ICWFJNMXUFYHBV-DTKSIFFHSA-N 446.408 1.086 0 1 IDAF CCc1nc(C(=O)NCc2ccc(C(=O)OCCOCCN3CCNCC3)cc2)cs1 82069830 FVUVHOCOBMMKSL-UHFFFAOYSA-N 446.573 1.714 0 1 IDAF CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1O)Cc1cc2cc4c(cc2nc1-3)OCCO4 84729359 VLIWYXLGLWONEI-REWPJTCUSA-N 436.420 1.212 0 1 IDAF CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]1(C(=O)O)C[C@@H]1c1ccccc1 95588959 RADIYFUBJBILRA-BZDHPDOMSA-N 449.573 1.512 0 1 IDAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95717246 AATJBSCTRZIUKT-SIFCLUCFSA-N 448.545 1.391 0 1 IDAF CCCn1c(=O)c2nc([C@H]3CC[C@H](C(=O)NCCN(C)C)CC3)[nH]c2n(CCC)c1=O 101106608 TXELAPVVYAWXKZ-IYBDPMFKSA-N 432.569 1.658 0 1 IDAF CCc1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)no1 142891141 XKTDLLOBRXQBKU-INIZCTEOSA-N 440.456 1.785 0 1 IDAF O=C(O)CCNC(=O)c1ncc2c(cc(-c3cncnc3)c(=O)n2Cc2ccccc2)c1O 169711037 QXVZQMBKRJJDNH-UHFFFAOYSA-N 445.435 1.812 0 1 IDAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccnc2c1c(=O)n(C)c(=O)n2C 587869691 MYERIKLFEVPXTK-UHFFFAOYSA-N 432.362 1.907 0 1 IDAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2c[nH]cc(Br)c2=O)c1OC 587942355 WFQNQYKZRSGUMN-UHFFFAOYSA-N 429.223 1.375 0 1 IDAF CCSc1nc(N[C@H](C)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 84710697 UXRKHJAALIIKCM-SSFGXONLSA-N 431.518 1.723 0 1 IDAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccncc3)O[C@@H](CO)[C@@H]1O2 95900471 DBZIBAKRSCOVBR-LUFCQUEKSA-N 441.484 1.367 0 1 IDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2 95901726 MRLAOALNSBFOMY-WVVHNUNQSA-N 431.533 1.584 0 1 IDAF CN(C)CCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccccc21 101744165 DYQUPEWWEWCFBW-PCZWAXSUSA-N 435.505 1.180 0 1 IDAF CCOC(=O)[C@H]1C[C@H](n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@H]1C(=O)OCC 103101386 AQBCLTAIABWYDV-NNZMDNLPSA-N 442.468 1.700 0 1 IDAF O=C(N[C@@H](CC1CC1)C(=O)NN1CC[C@@H](O)C1)c1ccc(C2CC2)c(OCC2CC2)n1 143387052 CGQUCWYHTAARRN-XLIONFOSSA-N 428.533 1.744 0 1 IDAF Cc1c(C(=O)N2CCC(n3ccnc3Cl)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857597725 IBJQMXQTOFNUQD-UHFFFAOYSA-N 426.868 1.844 0 1 IDAF CN1[C@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccs1 2356810882 BCHTZRSDQWXZJK-QFUCXCTJSA-N 427.574 1.613 0 1 IDAF C[C@H](OCc1ccccc1)[C@@H]1NC(=O)[C@@H]2CN(C(=O)c3cccc(F)c3)CCN2C1=O 25221983 SURWUEAHRNYSAQ-YSSFQJQWSA-N 425.460 1.582 0 1 IDAF biogenic C[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCOCCN1CCNCC1 82070605 QXECGRYRZNYJQA-INIZCTEOSA-N 432.546 1.393 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)C 95836982 GYGWQVDMDXJIHF-YZVOILCLSA-N 427.505 1.511 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccncc1 95846073 NJZPXWDDBMYIMJ-WFXMLNOXSA-N 430.553 1.330 0 1 IDAF O=C1C[C@H](N2CCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H](N3CCCCC3)C2=O)cc1 104658898 GEUXJOUPTCNTDK-BGYRXZFFSA-N 438.528 1.922 0 1 IDAF O=C(NC1CCN(C(=O)CCC(=O)N2CCNCC2)CC1)NC12CC3CC(CC(C3)C1)C2 169329989 YZKPSUUUOPBKBE-UHFFFAOYSA-N 445.608 1.457 0 1 IDAF C[C@@]1(O)C([C@H]2C(=O)Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc32)=Nc2ccccc21 169692440 JBUUDGRWYDNRAN-UGKGYDQZSA-N 441.509 1.862 0 1 IDAF COC(=O)CCC[C@@]1(c2cccs2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963215249 ADATXWYZDLLAFH-VFCRVFHLSA-N 428.514 1.816 0 1 IDAF OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(O)c3c2OCC3)[C@H](O)[C@@H](O)[C@@H]1F 1857652091 BSBHQOFIMOUJAR-MDBOPMCTSA-N 448.443 1.181 0 1 IDAF NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccco2)c1N 8680650 QWWSELYTPFGPAE-UHFFFAOYSA-N 431.449 1.515 0 3 IDAF COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O 36388521 WBDDYCZEJPEYHH-DOTOQJQBSA-N 431.489 1.713 0 3 IDAF COC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C/C(C)C)NC(=O)[C@H](CCSC)NC=O 5847934 BBZRVOZGTAYAPS-ZSCLYBAYSA-N 449.573 1.411 0 1 IDAF CCCn1c(=O)c2nc([C@@H]3CCC[C@H]3C(=O)N(C)CCN(C)C)[nH]c2n(CCC)c1=O 29560544 AMDKNJXHYHSSLT-HZPDHXFCSA-N 432.569 1.610 0 1 IDAF C/C=C/c1ccc(OCC(=O)NC[C@H](O)CNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 40503715 IGVDCSXEGLPNDV-OZSKJFCKSA-N 445.560 1.787 0 1 IDAF Cn1ccnc1SC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O 49020295 CSGICLCLXOKRJK-SCFUHWHPSA-N 431.522 1.326 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)[C@H]2N1Cc1ccncc1 95881192 ZWXYAPGHKVXPHQ-GOZPSUGXSA-N 434.540 1.966 0 1 IDAF CO[C@@H]1[C@@H](CO[P@](C)(=O)O)O[C@@H](n2cnc3c(NCC=C(C)C)ncnc32)[C@@H]1O 96095238 ZZAJAFIJXXGYEJ-LSCFUAHRSA-N 427.398 1.310 0 1 IDAF in-vitro Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(C(=O)N3CCOCC3)cc2)c1 114079267 XNEXYQNHODUCKT-UHFFFAOYSA-N 448.527 1.928 0 1 IDAF OCc1cc([C@@H](O)CN[C@H]2CC[C@H](NC[C@H](O)c3ccc(O)c(CO)c3)CC2)ccc1O 254112383 DKLSRAFLYIWYLN-TZYAJKAJSA-N 446.544 1.340 0 1 IDAF Cc1ccc(-n2cc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)nn2)cc1 299839792 ZGVCKWSNEGBGFK-HXUWFJFHSA-N 432.417 1.974 0 1 IDAF COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)C2 587246957 KRSVRKRXGZHGQI-RUZDIDTESA-N 449.555 1.665 0 1 IDAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CC[C@H](O)C3)[C@H](O)CC[C@@H]2[C@]1(C)CO 2356416132 JRQUGSFVUGYTDM-WVONTNGXSA-N 426.554 1.270 0 1 IDAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)N(C)Cc4ccccc4)[C@H]32)cc1 2356809050 ANBQRRYNFNYTSW-YMQHIKHWSA-N 441.553 1.527 0 1 IDAF Cc1ccc(NC(=O)NC[C@@H]2O[C@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1 2356874671 YXYZURJYZJLPKI-YXYSEUPNSA-N 431.464 1.451 0 1 IDAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)[C@H]3CCCN3)C[C@@H]12 4236057 DYJCEFNZENVVTF-MOPGFXCFSA-N 448.479 1.439 0 1 IDAF biogenic CC(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1 13526017 ZEDMSBVBKUUZHF-CABCVRRESA-N 430.534 1.238 0 1 IDAF OC[C@H]1O[C@H](n2cnc3c(N[C@H]4CCCC[C@@H]4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49109869 CDSUVXRXKVQKEJ-MFVSCEAVSA-N 425.489 1.576 0 1 IDAF CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C 82235553 IRGIEQAEOFTXEE-LEWJYISDSA-N 444.576 1.969 0 1 IDAF C[n+]1ccccc1N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccccc1 169326689 FOWPRDSUIBHXGU-PFRQMTDMSA-O 441.533 1.296 0 1 IDAF CC(C)(O)CNC(=O)c1ncncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701729 SGWHHTFPGORONI-UHFFFAOYSA-N 449.475 1.431 0 1 IDAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)CC1 586957322 YJVCWRXLRYSMBQ-UHFFFAOYSA-N 426.502 1.367 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)C(=O)O 587220736 STVZNGKDMLLTGL-RKDXNWHRSA-N 436.774 1.539 0 1 IDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N(C)C)n(C)c(=O)n(C)c2=O)N1 587758913 JQEXGQNEMHWOOD-VFZGTOFNSA-N 425.302 1.675 0 1 IDAF CS(=O)(=O)N1CCN(c2ccc3ccc(C(=O)NC4Cc5ccccc5C4)cn23)CC1 1772621069 PQISIBZURNOSBI-UHFFFAOYSA-N 438.553 1.918 0 1 IDAF Cc1cc(CNC(=O)[C@@H]2CCC[C@H](NS(=O)(=O)c3ccccc3)CN(C)C(=O)C2)no1 2356313833 FMVXKAFWXMWBTL-SJORKVTESA-N 448.545 1.595 0 1 IDAF Cc1cc(C(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)nn1C 61929619 WAINVMBOICFSRI-GOSISDBHSA-N 442.444 1.440 0 3 IDAF Nc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C(=O)Nc1cccnc1 38469830 XNDBMYMVADOBNP-UHFFFAOYSA-N 440.485 1.394 0 1 IDAF CCCCOCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(CC)n1 82071030 HUHZKLVIOHDMCF-HNNXBMFYSA-N 444.623 1.954 0 1 IDAF C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(S(C)(=O)=O)c3)c3c(N)ncnc32)C1 95575791 MWEDOQAZWAIPIK-CQSZACIVSA-N 426.502 1.829 0 1 IDAF COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)c3cnccn3)[C@H](CO)O2)nn1 95678397 WCJFLIIYNCSVNP-KUDFPVQQSA-N 438.488 1.472 0 1 IDAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(=O)C1CC1 95881038 XVLQYAHBGYVAGN-XCLNPWKQSA-N 426.444 1.728 0 1 IDAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCNC(=O)C3)cc2F)cn1 224826033 NXXAZXBCGOIWME-UHFFFAOYSA-N 427.461 1.652 0 1 IDAF O=C(C[C@@H]1CC=CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO 254046187 NSUMOVJWMPQMTN-ZJOUEHCJSA-N 446.519 1.983 0 1 IDAF N[C@H](Cc1nc2cc(Cl)cc(Br)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587222526 YWNGDIIUVGCRQC-RKDXNWHRSA-N 447.673 1.283 0 1 IDAF C[C@H](NS(=O)(=O)c1ccc([C@@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1)C(=O)O 963023880 IOGCPTAISPLHOL-FBJOKTGGSA-N 443.525 1.755 0 1 IDAF Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4C[C@@H](O)OC[C@@H]4O)c4ncccc43)cc2)n1 1857643163 BKKAXYGBHIUTBW-BVSLBCMMSA-N 447.495 1.683 0 1 IDAF COCCNc1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1 1857650309 QVPMLWJGHXDRIZ-GOSISDBHSA-N 428.533 1.849 0 1 IDAF CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2)C(=O)[C@@H]2C[C@H](O)CN23)cc1 2356291231 OLBFEXJNYOUVOU-VXKWHMMOSA-N 448.523 1.204 0 1 IDAF CC(C)C[C@H](N)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]21 2356609784 MYOPTJMMYAOHNG-XSDIEEQYSA-N 440.544 1.500 0 1 IDAF C[C@@H]1N[C@H](CCCCCC[C@H](CO)CC[C@H](O)CC(=O)O)[C@@H](N2CC=NC2)C[C@@H]1O 2356859324 STKOPELNMTWEEW-OLGWUGKESA-N 427.586 1.375 0 1 IDAF CCN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1cc(OC)ccc1OC 8589813 OITDWWDDHFKAHM-UHFFFAOYSA-N 438.484 1.973 0 1 IDAF O=C([C@@H]1CCCN1C(=O)CCCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCC1 13491610 JHATVQRRMGRLKM-OALUTQOASA-N 432.565 1.384 0 1 IDAF O=C(Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@H](c1ccccc1)CN2)c1ccco1 82210014 XIBFOUHAVJIXIT-INIZCTEOSA-N 449.467 1.493 0 1 IDAF [O-][n+]1ccc(COc2ccc3c(c2)n2ncc(I)c2n[n+]3[O-])cc1 95601115 VMBGBGYFONQZSD-UHFFFAOYSA-N 435.181 1.333 0 1 IDAF CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)CC5CC5)ccc4O[C@H]3[C@H](CO)O2)CC1 95900183 UJBMHCLCDUZLRI-OFYLTFBOSA-N 443.544 1.584 0 1 IDAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)c1cccnc1 95905236 CPSQSDGHTZCQHA-UHOSZYNNSA-N 437.493 1.228 0 1 IDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-n4cccn4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 96282341 RCLRXHUQCKKASD-PKOFMYQESA-N 436.917 1.693 0 1 IDAF NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(OCc3cccc4ccccc34)ncn2)C[C@@H]1O 114582862 LAKZPZSUPYNBBK-SCTDSRPQSA-N 445.497 1.947 0 1 IDAF CCOC(=O)c1cn2c(n1)CN([C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F)CC2 169339814 BYSOBSZDGOYDED-SPLOXXLWSA-N 446.458 1.722 0 1 IDAF Cc1ccc(-c2n[nH]c3cnc(-c4cnn(C)c4)cc23)nc1N1CC(N2CCNC(=O)C2)C1 205261482 QGRXFBMPBXBHHN-UHFFFAOYSA-N 443.515 1.349 0 1 IDAF NS(=O)(=O)c1cccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c12 587025565 OJHXPLUNAOHVSI-UHFFFAOYSA-N 429.487 1.695 0 1 IDAF Cn1cnc(S(=O)(=O)N2CC3(C2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)c1 587610297 XIJKRYIXSIDIJH-KRWDZBQOSA-N 427.438 1.531 0 1 IDAF FC(F)c1nc2ccccc2n1-c1nc(=NC2CCNCC2)nc(N2CCOCC2)[nH]1 1772653009 QHAZJLMFMKGHAW-UHFFFAOYSA-N 430.463 1.571 0 1 IDAF CC(=O)N[C@@H]1[C@H](OCC(C)=C2CC(C)(C)C[C@H]3[C@@H]2CC[C@H]3C)O[C@H](CO)[C@H](O)[C@@H]1O 2356627195 ZTCHPQNUISFMBP-WWKZCBPXSA-N 425.566 1.746 0 1 IDAF CC(C)=CCc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(CC=C(C)C)c1O 2356643225 LIWBQFPPTPWDET-KHOWPEFISA-N 436.501 1.366 0 1 IDAF CCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c1=O 2498531 JZFYPBKJWRYQIE-UHFFFAOYSA-N 447.495 1.526 0 1 IDAF CN(C)CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1=O 6296491 QOOHCJFQFUMZSZ-UHFFFAOYSA-N 440.525 1.571 0 1 IDAF COC(=O)CCCNC(=O)[C@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)CSC 25187251 TUTSQQHQZPSIOF-MAUKXSAKSA-N 442.582 1.020 0 1 IDAF biogenic C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCC(N)=O)cs4)cc3c21 28902369 RSMIXTOJGKJJLP-VIFPVBQESA-N 440.485 1.329 0 1 IDAF COC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C 40520805 IXBBSGVZUPOAKN-TVKQPGBESA-N 443.585 1.133 0 1 IDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1cccnc1 95810240 BVMGYWBUQYFDAA-UEXGIBASSA-N 430.553 1.330 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC2CC2)[C@@H](C(=O)NCc2ccccn2)[C@@H]1CO 95881157 FBYPAYZJNFTJHP-YDIOIROFSA-N 434.540 1.966 0 1 IDAF O=C(N[C@H]1C=C[C@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@H]1CO)c1ccccc1 95904924 RSNQCSQMOYJCBD-VJBWXMMDSA-N 435.524 1.840 0 1 IDAF CN(C)CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(F)cc21 101739083 IGABLYFTJUACKT-JIBXFAECSA-N 425.485 1.296 0 1 IDAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C1 299887020 YEJFJUGXVGNWBI-SBHAEUEKSA-N 437.500 1.014 0 1 IDAF C[C@@H]1CC[C@@H]2[C@H](C1)S[C@@H]1N[C@@H](Cn3nc(C(=O)O)c4ccccc4c3=O)NC(=O)[C@H]12 618012750 VNOANRGLWVPONH-KYEXFRCCSA-N 428.514 1.634 0 1 IDAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C(=O)N1Cc1ccccc1 2356290716 AEWNXQJUQOOVNQ-UYAOXDASSA-N 425.916 1.899 0 1 IDAF COC(=O)N1c2ccccc2[C@]23CCN4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@H]5O)[C@@H]43 2356504811 GMLJERYGIGLLSG-YXOZZMDPSA-N 428.485 1.177 0 1 IDAF CN(Cc1ccccc1)[C@@H]1[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)O[C@H](CO)[C@H]1O 2356643222 LIOVIZSJOAXEFB-MTQWCTHYSA-N 440.949 1.240 0 1 IDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OC[C@@H](CO)O4 26286732 BTLQOFAZWQXSEL-ZLOXQWCVSA-N 436.420 1.212 0 1 IDAF CC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1 95880881 GZXIYBRCPIZAPS-VXSCBNMQSA-N 425.529 1.985 0 1 IDAF O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)n1ncc2ccc(Cl)cc2c1=O 587655301 ZVDIZYPHOSFILB-UHFFFAOYSA-N 433.873 1.759 0 1 IDAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCNCC1 1772635084 OENUKUUHPGYBMB-UHFFFAOYSA-N 432.594 1.861 0 1 IDAF CCc1nn(CC(=O)NCCCN2CCN(C)CC2)c(=O)c2cc3sc(C)cc3n12 20384185 XMNPZENMHCJLLV-UHFFFAOYSA-N 430.578 1.335 0 3 IDAF COc1ccc(OC)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccccc2)c1 61902885 NDOLJXUUVLWIPS-NRFANRHFSA-N 432.498 1.742 0 3 IDAF COc1cc(C)c(C(=O)O[C@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@@]23O)c(O)c1 14680905 XXMVVKDVYBWXPQ-OORWWCFASA-N 448.512 1.446 0 1 IDAF endogenous,in-man COc1cc([C@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)CNC=O)cc(OC)c1OC 27437242 VPXSWYHLQBFKQP-JOCHJYFZSA-N 442.472 1.744 0 1 IDAF CCC(=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 40520539 UVIOAKNWFGGRCJ-DBLBMHMYSA-N 426.550 1.129 0 1 IDAF C[C@@H](N[P@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1)C(=O)OCCc1ccccc1 40864107 PVROTLPXYPJVNC-JOIQHEEQSA-N 436.405 1.156 0 1 IDAF COC(=O)CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1C 72116343 KFEZZAPQNJGLMN-GFCCVEGCSA-N 447.463 1.866 0 1 IDAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCN(C)C 82084389 HXYWLJNYUNECLC-AWEZNQCLSA-N 440.547 1.433 0 1 IDAF O=C(Cc1ccncc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO 95797238 OJCJNUJOIVBJQI-FUHIMQAGSA-N 430.302 1.584 0 1 IDAF O=C(NCCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1ccccn1 95881652 ZMVBPFYUTZNCSY-KAKDDGLXSA-N 444.535 1.766 0 1 IDAF Cc1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccccc2)n1 1911574687 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0 1 IDAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@]2(OC)O[C@@H]3[C@H]2C[C@@H]4[C@H]31 2356596227 HURGDYWDOUPLCK-MOONFNBRSA-N 449.588 1.522 0 1 IDAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3cccnc3)C2)C(=O)N1Cc1cccc(Cl)c1 2356641355 MZZQOPIAAWKUOO-RTBURBONSA-N 426.904 1.294 0 1 IDAF CN1[C@H]2CCN(C3CCOCC3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCc2ccccc21 2356867676 WULYDALRVJVVQO-UNWVZKJWSA-N 426.561 1.408 0 1 IDAF CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccccc1 61949103 SXRAUVBKPYDUAM-XZWCOCNFSA-N 431.492 1.586 0 3 IDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2ccccc21)C(C)(C)C 13581838 OINZSHMABRPILQ-MVJPYGJCSA-N 428.577 1.920 0 1 IDAF CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](C)CC)c12 15956151 XNCFSPASXCGLFC-ASSNKEHSSA-N 432.473 1.774 0 1 IDAF biogenic C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95730171 VSGSOHISLZISDI-UHESYJEOSA-N 440.562 1.593 0 1 IDAF 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CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1 206558724 JKHAXURJIZDRKK-VHSSKADRSA-N 430.530 1.221 0 1 IDAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@@H](CNCc4ccco4)[C@H]3[C@H](O)[C@H]12 299885719 VWZKFYOLHAYPQG-RIQCHXTKSA-N 449.500 1.427 0 1 IDAF COc1cc2c(cc1OC)[C@@]1(O)[C@@H](CO2)Oc2c(ccc3c2C[C@H]([C@H](C)CO)O3)[C@H]1O 1911585712 KTRCEGUOADNTAE-FYDDKXSVSA-N 430.453 1.710 0 1 IDAF COC(=O)[C@@]1(C)[C@H]2CC(=O)[C@@H]3[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356411570 SVMFGPCJDDIVQK-YOUQZRHOSA-N 435.561 1.955 0 1 IDAF COCC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 61922102 SBYAEQQHLNEWQQ-XUJVJEKNSA-N 444.326 1.169 0 3 IDAF CC(C)[C@@H](NC(=O)CNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)O 15955696 AMHDFTNCJFDZNE-HXUWFJFHSA-N 430.457 1.392 0 1 IDAF biogenic CN1CCN(c2cccc(CNc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 45387634 HOJYIPVBRINFGF-UHFFFAOYSA-N 432.532 1.439 0 1 IDAF CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OC)C1 82199420 GSWIIWSWCFZTLQ-PWRODBHTSA-N 445.560 1.761 0 1 IDAF CCCC(=O)N1CC2(C1)CN(S(C)(=O)=O)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868585 HXFGIYZIUIPVJV-KRWDZBQOSA-N 435.546 1.376 0 1 IDAF COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)O)O[C@H](CO)[C@H]2O3)c1 95899808 RCOZULGMWMMNJR-IBRSFNOQSA-N 449.481 1.965 0 1 IDAF O=C(O)Cn1nnc(-c2nnc(N3CCC4(CC3)CC(=O)c3ccccc3O4)s2)n1 200038656 FCERPQDQSVNERQ-UHFFFAOYSA-N 427.446 1.281 0 1 IDAF Nc1ncnc(N2CC[C@@](N)(CNC(=O)c3ccc(F)cc3F)C2)c1Br 218670123 ABTCIXPAKHAJMG-MRXNPFEDSA-N 427.253 1.437 0 1 IDAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=C[C@H]4C(Cl)=CN[C@H]4N=C3)CC1)C2 261150047 ORBPEPRDUUNUKH-MAUKXSAKSA-N 428.924 1.748 0 1 IDAF Cc1cccnc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2[C@@H]1O 2356340087 GXWABIUJMGQYQO-JYWLFISISA-N 429.492 1.611 0 1 IDAF CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN4CCC[C@@H]4C3)cc2)CC1 61855059 KTNLUHAPMGPGFL-QGZVFWFLSA-N 427.592 1.576 0 3 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1cccc(O)c1 61945949 GQDZDOSXBZGUQJ-HMFYCAOWSA-N 445.564 1.640 0 3 IDAF C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(CCl)[C@@H]2[C@@H]2OC(=O)[C@H](CC(C)C)[C@H]12 13437449 WYZJBFDJUPUJOF-GQRQAWKGSA-N 442.936 1.577 0 1 IDAF biogenic CCCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCCCNCCCCNCCCN 13606827 RSEXFRQQJHVYPG-QFIPXVFZSA-N 433.641 1.719 0 1 IDAF OC[C@@H]1O[C@@H](n2cnc3c(NC[C@H]4CCCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 36272014 UXTNOAZIQFOQSU-HTFSQMSJSA-N 425.489 1.360 0 1 IDAF CC(C)CC[C@@H](O)C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 68197105 URHZTTMFXXOXBL-DLBZAZTESA-N 433.900 1.316 0 1 IDAF O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccccc1 68197108 GWVQLZBMUDQUPM-ZWKOTPCHSA-N 439.863 1.252 0 1 IDAF COc1cc2nc(NC[C@H](O)CO)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82125127 GAJBTVJNRVHPIG-ZDUSSCGKSA-N 428.445 1.753 0 1 IDAF CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCO)OCC 82193109 OBVFAHRKDRTVML-ZWKOTPCHSA-N 442.449 1.547 0 1 IDAF Cc1cccc2c1NC(=O)[C@@H](C)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O 82235969 HDIUCSYLQTXMFN-IEBWSBKVSA-N 430.549 1.641 0 1 IDAF CN1[C@H](C(=O)NCC(F)(F)F)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21 95880572 UQSOOYFVCNYNEM-ONIAQPFYSA-N 439.409 1.926 0 1 IDAF COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccccc3)O[C@@H]2CO)c1 95905150 VMNQMYFNQJOFMA-CEWLAPEOSA-N 446.525 1.365 0 1 IDAF COc1cnc(C(=O)Nc2ccc3c(c2)[C@]2(COC(N)=N2)C2(COC2)C(C)(C)O3)cn1 207183415 WZWNQLAVZZUSHH-OAQYLSRUSA-N 425.445 1.465 0 1 IDAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cccc(OCc3ccccc3)c2[nH]1)C(=O)O 587221877 QYZUXOFIMFULQG-GOEBONIOSA-N 440.456 1.446 0 1 IDAF Cc1c(C(=O)N2C[C@H]3CN(C(=O)OC(C)(C)C)[C@H]3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857589412 KWNWRIVERQRMKC-BBRMVZONSA-N 439.476 1.208 0 1 IDAF CC(=O)O[C@@H](C=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC=CC(=O)O1)[C@@H](C)OC(C)=O 2356641336 MMNBRQJCWMECEK-UOBYQRFISA-N 426.418 1.161 0 1 IDAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O 2356714537 AKSOODVGSHGQHA-FKSLSLAPSA-N 438.613 1.734 0 1 IDAF O=C(NCCN1CCOCC1)C1=CC2=N[C@@H](c3ccc(F)cc3)C[C@@H](C(F)(F)F)N2N1 104030486 ARGXXOWHTJCBEY-WBVHZDCISA-N 441.429 1.752 0 3 IDAF CCC1=C[C@H]2C(=O)N(N)C(SCCCN3CCN(c4ncccn4)CC3)=N[C@H]2S1 40933628 ABUGGQAKQLDEOZ-CVEARBPZSA-N 433.607 1.777 0 1 IDAF CCS(=O)(=O)N1CCN(c2ccc(OC3CCN(C(=O)OC(C)C)CC3)cn2)CC1 49068387 MSBKDDLMQUUQDX-UHFFFAOYSA-N 440.566 1.942 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)C3CCOCC3)O[C@H]2CO)cc1 95905703 OHXKHEIIZAMIOV-RLLQIKCJSA-N 440.562 1.115 0 1 IDAF CC(C)(C)[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 96927641 VZUZBMLNNLSJEW-HZPDHXFCSA-N 447.438 1.989 0 1 IDAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)CCc2cnccc21 209411934 UKLUJODMQQYJQM-UGKGYDQZSA-N 428.920 1.635 0 1 IDAF COc1ccc2c(c1O)N(C(C)=O)[C@H]1[C@@H]3[C@@H](OC(C)=O)OCC=C4CN5CC[C@]21[C@@H]5C[C@@H]43 238743568 WUSIMBJXHMBCII-QPDGOKAXSA-N 440.496 1.944 0 1 IDAF CCCN1CCN(C(=O)c2cc(Cn3c(=O)nc(O)c4ccccc43)ccc2F)CC1=O 584905071 JJDFDZDTXGPNIC-UHFFFAOYSA-N 438.459 1.984 0 1 IDAF in-vitro Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cnc(Cl)[nH]c-3n2)cc1 586940336 MVXHVYNTRGPAEE-AWEZNQCLSA-N 434.909 1.908 0 1 IDAF COC(=O)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1OC 586942260 UUTWYEDUZQZBPA-UHFFFAOYSA-N 433.442 1.608 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(OCc3ccccc3)cc2[nH]1)C(=O)O 587223592 WWESNLNOWZXHLE-WBVHZDCISA-N 440.456 1.446 0 1 IDAF Cc1c(O)c(C)c2c3c1O[C@H](c1ccc(O)cc1)C[C@@H]3O[C@@H]1[C@H](O2)O[C@H](CO)[C@H](O)[C@H]1O 2356521047 IAQOOCVBIITHOV-GGHUNETBSA-N 446.452 1.496 0 1 IDAF COC(=O)[C@@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1ccc(OC)cc1 96020346 BEOYLVVTLICZQE-NRFANRHFSA-N 432.542 1.927 0 3 IDAF NN1C(=O)C[C@]2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 604717 DXEVNPQPRMJBHN-LJQANCHMSA-N 446.232 1.641 0 1 IDAF CCCC(=O)N1Cc2ccc(O)cc2C[C@H]1C(=O)NCCCNCCCCNCCCN 13606825 NNECBHVUDIYMHT-QFIPXVFZSA-N 447.624 1.260 0 1 IDAF Cn1cc(CN2CCC[C@@H]2CNc2nc(N)n3nc(-c4ccco4)nc3n2)c(Cl)n1 13612532 LMHUMVDYMLVHEJ-GFCCVEGCSA-N 428.888 1.825 0 1 IDAF Cc1ccn2cc(C(=O)N3CCOc4ccc(CN5CCN(CCO)CC5)cc4C3)nc2c1 19739633 NTABEZGDRCSISM-UHFFFAOYSA-N 449.555 1.787 0 1 IDAF NC(=O)C(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1 25208488 NFHYVRQRFLZCCB-INIZCTEOSA-N 446.385 1.463 0 1 IDAF biogenic CCCCCNC(=O)[C@@H](Cc1ccc(C=C(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O 27717320 CLMCAJVBLXHSQD-QGZVFWFLSA-N 448.472 1.438 0 1 IDAF COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](CO)N=C3N1 36381594 RHXILCUJBMIAJK-YVPSIOQSSA-N 447.491 1.680 0 1 IDAF COc1cc(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)c(O)c3)oc2c1 59736692 UQDIHJADFOWJCW-SSHZRWQLSA-N 446.408 1.086 0 1 IDAF biogenic COCCNC(=O)c1cnc(N2CCOCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144781 IJFPDVVRCPZDPR-UHFFFAOYSA-N 432.477 1.382 0 1 IDAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2 95901725 MRLAOALNSBFOMY-LUFCQUEKSA-N 431.533 1.584 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1 95905676 GWKFRHXVKPHPFG-CEWLAPEOSA-N 447.557 1.326 0 1 IDAF CO[C@@H]1[C@H]([C@H](CC(N)=O)NC(=O)Nc2ccc(C)c(Cl)c2)O[C@H]2OC(C)(C)O[C@H]21 103286018 PUOPVUNAOOSCGV-RKOFLFEYSA-N 427.885 1.905 0 1 IDAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2csc(CC(=O)N(C)C)n2)c1 114079259 UVQHJBUGKGJWEA-UHFFFAOYSA-N 427.534 1.543 0 1 IDAF O=S(=O)(O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2c1 586946690 OOBCEHYQABOTKG-ZDUSSCGKSA-N 437.499 1.934 0 1 IDAF COc1ccc2cc([C@@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c(OC)nc2c1 963215282 AGWNSHDKKJNGAM-CMKODMSKSA-N 433.468 1.822 0 1 IDAF CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NCCCCCCNC1=O 1911584829 RKGLTAVMFKCLEG-HLAWJBBLSA-N 430.593 1.913 0 1 IDAF COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NC2CCCCCC2)cc1 9806760 MZRYWDABLLKMFO-KRWDZBQOSA-N 437.562 1.804 0 3 IDAF CNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 13527005 HIXQZUJVMIZJLX-UHFFFAOYSA-N 439.907 1.788 0 1 IDAF Nc1nc(N2CCN3C[C@@H](COc4ccccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585834 XSSSZWNOKWNALH-HOTGVXAUSA-N 447.503 1.736 0 1 IDAF CC(=O)O[C@H]1C(COC(=O)c2ccccc2)=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14489664 DNKKICSBPVSNIP-PLACYPQZSA-N 448.424 1.510 0 1 IDAF endogenous,in-man O=C(O)CC1(CC(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2-c2ccccc2)CCCC1 25219152 CZGYRFVPCONVTC-LPWQTFTOSA-N 441.488 1.589 0 1 IDAF biogenic [O-][n+]1nc2c(I)cnn2c2cc(I)ccc21 28649511 FWDXFBVOYOMMSQ-UHFFFAOYSA-N 437.966 1.725 0 1 IDAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)OCCN(CCN)CCO)co1 82072766 WYELZEUPWAAXST-IBGZPJMESA-N 430.505 1.051 0 1 IDAF COc1cc2nc(N(C)CCN(C)C(=O)C(N)=O)nc(NCc3ccco3)c2cc1OC 82118236 RBTBTWFTSKNMKV-UHFFFAOYSA-N 442.476 1.232 0 1 IDAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 82211441 DNDBJPZSGJWUPC-SVFBPWRDSA-N 443.548 1.394 0 1 IDAF COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@H]2CO)c1 95676552 UTNFYOAWBFBPFR-QYZOEREBSA-N 429.477 1.222 0 1 IDAF CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1C(=O)C1CC1 95880461 COGOHFRHRORWQV-PZBISTMVSA-N 439.487 1.643 0 1 IDAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 95906127 ZWAFIMYTTPUBSA-XUVXKRRUSA-N 430.480 2.000 0 1 IDAF CCOC(=O)c1cnc(N2CC(NC(=O)NS(=O)(=O)c3ccccc3)C2)c(Cl)c1 96272843 UBLUZXPVNMESOL-UHFFFAOYSA-N 438.893 1.788 0 1 IDAF O=C(/C=C/c1ccccc1)N[C@@H](COC(=O)[C@@H]1CCC(=O)N1)C(=O)NC1CCCCC1 653786726 XODSLIGVXRZLII-VDYYAZEHSA-N 427.501 1.455 0 1 IDAF C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 2954157 OYVZPLIOAXICIF-SJLPKXTDSA-N 429.583 1.477 0 3 IDAF COC(=O)[C@H](C)NC(=O)[C@H](NS(=O)(=O)c1nc2ccccc2s1)c1ccccc1 1654819 NPKQWUZEAKGBJI-BLLLJJGKSA-N 433.511 1.994 0 1 IDAF Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1NC(=O)c1ccc(-c2ccccc2)cc1 27216096 XLLSTVYNFIRBRM-MOKWFATOSA-N 446.467 1.125 0 1 IDAF CN(CCOc1ccccc1NS(C)(=O)=O)CCc1ccc(NS(C)(=O)=O)cc1 40503822 OQMMEJNMMROTJM-UHFFFAOYSA-N 441.575 1.983 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1cccnc1 95810161 QSHHTQCGWZKCKD-DBXWQHBBSA-N 430.553 1.330 0 1 IDAF C[C@@]1(O)C([C@@H]2C(=O)Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc32)=Nc2ccccc21 169692442 JBUUDGRWYDNRAN-KNQAVFIVSA-N 441.509 1.862 0 1 IDAF Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(F)F 169701768 XMONCOJFWGVHSS-UHFFFAOYSA-N 443.418 1.868 0 1 IDAF CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2[C@H](Cc3occc3[C@@]2(C)O)[C@@]2(C)[C@@H](O)CC(=C(C)C)[C@]12O 197414398 SXORLAASMMVJPZ-HXUHSEGLSA-N 448.512 1.991 0 1 IDAF CCOCc1cc(OC)nc(N2C[C@@H]3[C@@](c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)c1 219512251 OCCCKEDUBNBLLE-UTKZUKDTSA-N 445.545 1.301 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)[C@H](C)O)cc1 586936082 HABHFJPNVZFUOW-QPUJVOFHSA-N 431.396 1.732 0 1 IDAF N[C@H](N=O)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1 587184856 FIRDJLKPPGAIBW-GFCCVEGCSA-N 426.174 1.834 0 1 IDAF O=C(Cn1c(=O)c(Oc2ccc(O)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F 1857564761 CVFMLBGCIMBWIC-UHFFFAOYSA-N 443.359 1.860 0 1 IDAF COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](OS(=O)(=O)O)C2=O 2356679944 NEFAJGBCGHGZRI-MSOLQXFVSA-N 426.399 1.922 0 1 IDAF CN(C(=O)CSC1=NN/C(=C2\C=Nc3ccccc32)N1C1CC1)[C@@H]1CCS(=O)(=O)C1 103772993 CJUMJHDTEBLZII-DZTQIWHNSA-N 445.570 1.788 0 3 IDAF O=C(CS(=O)(=O)c1ccccc1)N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1 3840453 WUFBZTRLLHQHSR-KSSFIOAISA-N 427.482 1.202 0 1 IDAF biogenic Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ncn(C)n4)CC3)c2[nH]1 95561443 PYHJSQTURRFLIU-UHFFFAOYSA-N 426.916 1.771 0 1 IDAF O=C(NCc1ccc(F)cc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccncc1 95880944 NAGICHIZJBKNOI-NAMDQGSHSA-N 448.498 1.863 0 1 IDAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCC1CC1 95886519 KWQDURMLURWIFI-NMLBUPMWSA-N 435.496 1.883 0 1 IDAF CC(=O)O[C@H](C)[C@@](C)(O)C(=O)OC[C@H]1CCN2CC[C@@H](OC(=O)c3ccccc3O)[C@@H]12 238783676 GCEGBPGJRGEBFU-QBGJNQBWSA-N 435.473 1.258 0 1 IDAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2C[C@H](F)[C@@H](CO)C2)CC1 261184042 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CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CC2)C(=O)N1Cc1ccc(F)cc1 95600497 GWXDDADWJHWCBT-KRWDZBQOSA-N 429.492 1.976 0 3 IDAF O=C(N[C@H]1C[C@H]2CC[C@H]1C2)C1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 103952283 SLJIUNWYPQESNO-OWQGQXMQSA-N 430.534 1.572 0 3 IDAF CNCC(=O)N1CCN2C(=O)c3cc(-c4ccc(OC)cc4OC)ccc3NC(=O)[C@@H]2C1 25207275 AWHWOXOMZBQNOC-IBGZPJMESA-N 438.484 1.195 0 1 IDAF biogenic CCCN[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 28004105 DULOCGCCMRABHS-HWIQRTGZSA-N 448.516 1.049 0 1 IDAF CCC(CC)Nc1ncnc2c1ncn2[C@H]1O[C@H](C(=O)NCc2ccccc2)[C@@H](O)[C@H]1O 49000123 BLAIZXRDUIBTST-SUWCGCSTSA-N 440.504 1.362 0 1 IDAF COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)N2CCOCC2)cc(OC)c1OC 82143480 NBPDXVWEAAAQAJ-UHFFFAOYSA-N 444.488 1.478 0 1 IDAF O=C(c1ccccc1)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1 96926905 KNCUAOLJTIQUNS-UEQSERJNSA-N 448.604 1.781 0 1 IDAF O=C(c1nn(CCc2ccccn2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112941305 BWIHIUBESPVABD-UHFFFAOYSA-N 438.509 1.948 0 1 IDAF CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)[C@@H]1CC[C@H]3C(=O)N(CC)C(=O)N[C@@H]3C1)CC2 618014699 YQSUUWMQIGXFQA-DJIMGWMZSA-N 448.545 1.231 0 1 IDAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962720372 TXBDWPZGIJUSTB-PMUMKWKESA-N 432.370 1.680 0 1 IDAF CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O 1772586298 PWANAKRSKQRVSS-QKZATRHHSA-N 432.912 1.109 0 1 IDAF CC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1 199249143 JNJGXWLGENPARX-FQEVSTJZSA-N 436.555 1.956 0 3 IDAF COc1ccc([C@H]2OC(=O)C[C@H]2C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1OC 201462623 JFYGYSQHEJQUBP-OXFYSEKESA-N 432.473 1.158 0 3 IDAF CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1ccc(OC)cc1 14952720 HIFLGNOXUZTUCD-IBGZPJMESA-N 447.513 1.542 0 1 IDAF COc1cccc(CN2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCC(N)=O)cc3)C2)c1 15671934 QYHFRFUCVNHJLK-NHCUHLMSSA-N 427.501 1.315 0 1 IDAF biogenic COc1ccccc1OC[C@@H](O)CNCC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1 27105907 IVHMRKVRLRDQTD-KRWDZBQOSA-N 426.473 1.277 0 1 IDAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCOCC1 34874146 RHWCOKRHWWCNNY-AEFFLSMTSA-N 439.509 1.453 0 1 IDAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@H]1O 59735936 KIWXLHWYSZKGIL-PWUSSTIMSA-N 430.409 1.422 0 1 IDAF COc1ccc2nc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)sc2c1 84633045 OMTPUOCOBRCKNS-WOJZAVQGSA-N 437.909 1.512 0 1 IDAF C/C=C/C(=O)OC[C@H]1O[C@@H](Oc2cccc3cc(C)c(C(C)=O)c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O 95563613 LURXRRLSCZWBMJ-IYFSQHSYSA-N 446.452 1.362 0 1 IDAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95709495 AVRAEXJKRPVVHI-MRUHUIDDSA-N 447.557 1.996 0 1 IDAF O=C(NC1CCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]2N1CC1CC1 95879118 YJSYDSVLVKCNEJ-RLBLXZPPSA-N 434.540 1.953 0 1 IDAF O=C(NCc1ccncc1)[C@H]1N[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]2[C@@H]1CO 95879902 MXEOZNHFXNPAAG-DKTATWLQSA-N 442.519 1.981 0 1 IDAF C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)NC(=O)O 98207794 YLCJIHHAPKJGHH-BHYGNILZSA-N 448.520 1.843 0 1 IDAF in-vitro CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(F)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O 101034251 QLKCAKIBINXIIQ-KZOVSVDNSA-N 446.870 1.260 0 1 IDAF CC(=O)OC[C@H]1C[C@H](n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@H]1COC(C)=O 103101004 NJHQGNJFHVCYLU-PMOLBWCYSA-N 442.468 1.700 0 1 IDAF CS(=O)(=O)NCCNc1nonc1/C(=N\O)Nc1ccc(F)c(Br)c1 113207825 UCDYISCEVMDSNZ-UHFFFAOYSA-N 437.251 1.180 0 1 IDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ncccc2c1)C(C)C 169343556 NKUCFAOLRPHEKK-BEVDRBHNSA-N 425.533 1.913 0 1 IDAF COC(=O)[C@@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccncc1)N(C)[C@@H]2c1ccncc1 169345207 UXLOOZWAXWHJHU-DPZOUVDISA-N 438.484 1.038 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@H](C)O)cc1 586934609 HOZSTIUMQGIGNG-MGPLVRAMSA-N 441.487 1.219 0 1 IDAF COc1nccc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c12 586940463 SOMXFUBLFSYVSZ-INIZCTEOSA-N 429.502 1.917 0 1 IDAF COc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(C4CCC(F)(F)CC4)C3)C2=O)cc1 2356290053 IANSWCYNPHTIMA-PKOBYXMFSA-N 449.498 1.632 0 1 IDAF COc1c(O)c(=O)oc2c(C)c(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=N)O)[C@@H]3O)ccc12 2356348773 FGTASPCJRQYQNT-BWUSGFMJSA-N 439.417 1.583 0 1 IDAF CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2C(C)=C(C)[C@H](O)[C@@H]3C=C(C)CC[C@H](O)[C@H]1O 2356510955 SEJALNVFDONJGO-UAICPSIOSA-N 449.588 1.897 0 1 IDAF CCCCC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)OC[C@H](O)CO)[C@@H](O)C[C@H]1O 2356604018 NWKPOVHSHWJQNI-GFJXEVPCSA-N 428.566 1.855 0 1 IDAF CN1[C@H]2CCN(Cc3cn(C)c4ccccc34)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCCC1 2356813180 CDYQONVZMGERAG-UCFCWBNQSA-N 437.588 1.954 0 1 IDAF C[C@@H]1N[C@H](CCCCCC[C@H](CO)CC[C@H](O)CC(=O)O)[C@H](N2CC=NC2)C[C@H]1O 2356859325 STKOPELNMTWEEW-POHNSKBLSA-N 427.586 1.375 0 1 IDAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccccc3)O[C@@H](CO)[C@@H]1O2 61922223 YVTBGWIZNUOCEY-OFYLTFBOSA-N 440.496 1.972 0 3 IDAF COc1ccccc1N1CCN(C(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)CC1 3620287 OIYDGNWJSMGWLV-UHFFFAOYSA-N 448.523 1.784 0 1 IDAF C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O 29324485 LAXPARIXUSIUCP-JBYOLUDKSA-N 434.496 1.581 0 1 IDAF CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H]4O)ccc2Cl)cc1 71332924 MCIACXAZCBVDEE-YFNVTMOMSA-N 436.888 1.357 0 1 IDAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CO)CSCNC(C)=O)cs2)c1 82084124 FGGASXPIXSBUNI-ZDUSSCGKSA-N 425.532 1.745 0 1 IDAF O=C1CN([C@@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)C(=O)c2ccccc2N1 82235524 KKIWACQVLDLLRV-DYESRHJHSA-N 426.517 1.254 0 1 IDAF O=C1NC(=O)[C@@H](Cc2ccc(OCCNc3ccc(OS(=O)(=O)O)cn3)cc2)S1 95618716 ULPCBLHRDLQTTD-CQSZACIVSA-N 439.471 1.648 0 1 IDAF world COCC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95731611 SBYAEQQHLNEWQQ-YWPYICTPSA-N 444.326 1.169 0 1 IDAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CN(S(C)(=O)=O)C1 95796288 GSHVRPGKGLBQJS-KRWDZBQOSA-N 433.530 1.365 0 1 IDAF 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O=C(C=Cc1ccccc1)OC[C@H]1O[C@@H](OC(=O)C=Cc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 2356527011 SGNCWGPDJRRZCQ-FBHBTBFLSA-N 440.448 1.307 0 1 IDAF O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1Sc1ncccn1 2356618153 HOFVUUGSWYCYSP-KBXIAJHMSA-N 427.446 1.570 0 1 IDAF COc1cccc(CNC(=O)c2ccc(C/N=c3/c(N4CCOCC4)c(O)c3=O)cc2)c1 8912330 GCAUAQKDXIHJAA-QQTULTPQSA-N 435.480 1.504 0 1 IDAF O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12 9692509 FVDQJELXSYOGOP-DOTOQJQBSA-N 446.554 1.876 0 1 IDAF O=C(N[C@@H]1CCN2C(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@@H]2C1)[C@@H](O)c1ccccc1 25197150 HMAQUFPJQWHHKB-FYQPLNBISA-N 425.460 1.076 0 1 IDAF biogenic COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(S(C)(=O)=O)C[C@H]2C(=O)N3)c(OC)c1 25207833 JEVHJPNCRBVYRR-SFHVURJKSA-N 445.497 1.409 0 1 IDAF biogenic CC(C)NCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CCO 29480461 WLAJMYFOKJSSCW-VWLOTQADSA-N 449.507 1.593 0 1 IDAF CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCCCN(C)C)cs1 82071263 OLQPCVZQZNPUQU-HNNXBMFYSA-N 430.596 1.516 0 1 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CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(=O)c3ccccc3)CS(=O)(=O)[C@H]12 26570107 PHGHZKIEWLDNMW-DOTOQJQBSA-N 437.470 1.051 0 1 IDAF Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)oc2cc3c(cc2c1=O)OCCO3 28524710 IRGOZGLALCCJTQ-HNNXBMFYSA-N 436.420 1.268 0 1 IDAF OC[C@@H]1O[C@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 36272527 STBHGUDBFRVICM-RLBWGYBJSA-N 433.468 1.639 0 1 IDAF CCCCOC(=O)COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(CC)n1 82071266 WHKPXAQYIMSXMY-CQSZACIVSA-N 445.563 1.517 0 1 IDAF CCOC(=O)N1CCC(Nc2nc(N3CCN(c4ncccn4)CC3)ncc2C)CC1 82212959 MYBKRBYWATVGTR-UHFFFAOYSA-N 426.525 1.934 0 1 IDAF CC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95714977 DHKXXLZGLOQMBT-GCKMJXCFSA-N 447.557 1.996 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCC1CC1 95886517 KWQDURMLURWIFI-ZGXWSNOMSA-N 435.496 1.883 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@@H]1CO 95903846 YOVIKOMHMVLWHE-LZLYRXPVSA-N 426.535 1.188 0 1 IDAF CCOc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1 103253969 XVXUVCNXGWHZIM-DODNOZFWSA-N 431.460 1.742 0 1 IDAF CNC(=O)[C@@](C)(NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)c1noc(C)n1 146277509 SLZUAAUYEASRFX-KRWDZBQOSA-N 427.383 1.983 0 1 IDAF C[n+]1ccccc1N[C@H](C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccccc1 169326693 FOWPRDSUIBHXGU-OGNFBWPZSA-O 441.533 1.296 0 1 IDAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3nc(Br)c[nH]c-3n2)[C@H](C)O)cc1 586935131 CEPJPWRTLQQZSG-QPUJVOFHSA-N 442.295 1.476 0 1 IDAF COc1c(O)c(=O)oc2c(C)c(O[C@@H]3OC(C)(C)[C@H](OC)[C@H](OC(=N)O)[C@@H]3O)ccc12 2356348775 FGTASPCJRQYQNT-LMWIJYBJSA-N 439.417 1.583 0 1 IDAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CC[C@H](O)C3)[C@H](O)CC[C@@H]2[C@@]1(C)CO 2356416131 JRQUGSFVUGYTDM-HIIGGSFSSA-N 426.554 1.270 0 1 IDAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1 2356649702 WHVSTINJJCCIPI-RAPRXNDQSA-N 434.529 1.300 0 1 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccncc1 61946321 NJZPXWDDBMYIMJ-BBTUJRGHSA-N 430.553 1.330 0 3 IDAF COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 61947235 WTWKPOICXKXOKX-XZWCOCNFSA-N 449.507 1.464 0 3 IDAF COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CCN3CCOCC3)C2=O)cc1 13473143 CYQXLGKLNFOSNA-UHFFFAOYSA-N 425.485 1.831 0 1 IDAF C[C@]12C(=O)N(CCCN3C(=O)[C@]4(C)[C@H]5CC[C@H](O5)[C@]4(C)C3=O)C(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1 14680443 QAJLNPRUKGVGJK-WJDUAKQISA-N 430.501 1.262 0 1 IDAF O=C(NC(=O)c1ccc(F)cc1)NC1CCN(C[C@H](O)[C@@H]2COc3ccccc3O2)CC1 27984062 MIMQUBLOLPQHPP-RXVVDRJESA-N 443.475 1.930 0 1 IDAF O[C@@H]1[C@@H](CSc2cccc(F)c2)O[C@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@@H]1O 49793030 HYSLMPVDMNYCFX-IBEFBCMPSA-N 447.492 1.578 0 1 IDAF C[C@H]1COC(=O)[C@@H](N)CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 169356602 VFEYLGADIZPNOZ-YUYSWNEWSA-N 431.533 1.129 0 1 IDAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(N)=O)cc3[nH]2)C(C)C)cc1 586933473 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COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587449085 APJSTPLGJUEGCJ-XWRIVVANSA-N 429.450 1.514 0 1 IDAF O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC=C[C@@H]3CCC[C@H]32)O[C@@H]1CO 2356787961 VYICBJMONMLZIS-FONQPSFISA-N 448.468 1.059 0 1 IDAF O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCN1CCc2ccccc2C1 20104794 PXGSSQILISWJMF-UHFFFAOYSA-N 432.524 1.682 0 3 IDAF CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3cnccn3)C2)cc1 4547933 SYNYVGVWDUCGJD-ICSRJNTNSA-N 426.517 1.683 0 1 IDAF CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)C1 6758267 VIIASFUDSCIYLZ-GOSISDBHSA-N 429.583 1.477 0 1 IDAF CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1 28106439 RLCZTSJLSWOTKF-UHFFFAOYSA-N 435.479 1.383 0 1 IDAF CCCS(=O)(=O)NCCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O 29481279 CJTLTQKZMMVFDH-MJGOQNOKSA-N 429.608 1.339 0 1 IDAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)N[C@H]3CCCCNC3=O)cs2)c1 82082970 STCDJABJCYVIEN-WBMJQRKESA-N 446.529 1.731 0 1 IDAF COC(=O)Cn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82210527 QWQIGYWVDWKBDI-KRWDZBQOSA-N 449.467 1.164 0 1 IDAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)CNC(=O)OCc2ccccc2)C1 82219188 ZGJSYYBSEVOJNM-BHIYHBOVSA-N 435.521 1.196 0 1 IDAF CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O 82236045 PBTPXXQAPSHZOH-SJLPKXTDSA-N 448.589 1.348 0 1 IDAF CC1(C)S[C@@H]2[C@H](NC(=O)c3cccc(C(=O)N4CCCCC4)c3)C(=O)N2[C@H]1C(=O)O 84635485 BQWJNEDRGKYTPS-ZRGWGRIASA-N 431.514 1.558 0 1 IDAF C=C1NC(=O)[C@H](CCCc2ccc(OC)cc2)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C)NC1=O 85556909 SYONRRYXABHFOE-ZYSHUDEJSA-N 445.516 1.219 0 1 IDAF biogenic COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95892333 SHGSXOPALMRSQH-ILZDJORESA-N 446.500 1.995 0 1 IDAF Cn1cnc2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)nc(NC3CC3)c2c1=O 115626486 JEINHSFGEFOPEP-UHFFFAOYSA-N 441.513 1.591 0 1 IDAF C[C@@H](O)[C@H](CO)NC(=O)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12 169704245 IXPTZPMMOJWPBZ-UUWFMWQGSA-N 431.443 1.821 0 1 IDAF NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)c(CO)s1 1857610651 VPMPVUWUCPFUNK-CYBMUJFWSA-N 441.435 1.966 0 1 IDAF O=S1(=O)C[C@@H](N2CCCC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 72127840 TZLBLWSWELUKMG-KRWDZBQOSA-N 429.468 1.955 0 3 IDAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1 4533638 OCXXHYOCKACRJE-UFYCRDLUSA-N 425.485 1.817 0 1 IDAF CC[C@@H](C)[C@@H](NC(=O)Cc1c(C)c2ccc(OC)c(OC)c2oc1=O)C(=O)NCC(=O)O 15959740 FLABSHONISSMLL-ADLMAVQZSA-N 448.472 1.393 0 1 IDAF biogenic COC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccccc1 28712141 WTXITEQXXBKUKS-UHFFFAOYSA-N 446.514 1.933 0 1 IDAF OCc1cc(OC[C@@H](O)CNC2CCN(c3ncnc4ccsc34)CC2)ccc1O 64539948 QDRWSPZEWFBUHM-INIZCTEOSA-N 430.530 1.888 0 1 IDAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C 95690941 VZXWWTHKMGUIJI-TYILLQQXSA-N 441.550 1.411 0 1 IDAF O=C(NCc1ccccc1F)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)CC1CC1 95880513 PQJSONVRMMYTJL-ROEJJBDBSA-N 439.487 1.594 0 1 IDAF 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COc1ccccc1N1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccc3)[C@@H]2O)CC1 2356833709 KIZJPSSMQMSXRL-DFWAIWNTSA-N 425.529 1.460 0 1 IDAF C/C=C1/CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@H](OC(C)=O)C[C@@H]1[C@@]4(CO)C(=O)OC 5487995 YKWZJLVAKWBWGX-JPUSPYMVSA-N 426.513 1.839 0 1 IDAF COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1 5957689 UIESYHDNHVGZRB-DLBZAZTESA-N 435.525 1.249 0 1 IDAF CCOC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(OC)cc1 6498910 ZZRBRAQBJIZHDC-DLBZAZTESA-N 432.454 1.179 0 1 IDAF Cc1nc(NC(P(=O)(O)O)P(=O)(O)O)c(Br)cc1Br 33818246 LWEGNLZHTHVUCA-UHFFFAOYSA-N 439.921 1.966 0 1 IDAF COc1ccc2nccc(N3CCN(CCNCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1 45188681 DGRLVKZWDKWIBJ-UHFFFAOYSA-N 449.515 1.276 0 1 IDAF CN1C(=N)N[C@](C)(c2c(F)ccc(NC(=O)c3ccc(F)cn3)c2F)CS1(=O)=O 144646233 VXLAYHUGSSZHSG-KRWDZBQOSA-N 427.408 1.766 0 1 IDAF COc1ccc(C(=O)N2C[C@@H]3CN(c4cc(N(C)C)ncn4)C[C@H]3C2)c(-n2nccn2)c1 167192762 VDRDHAQEEYXBBP-HOTGVXAUSA-N 434.504 1.340 0 1 IDAF C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)NCCO)C(=O)N1 169355837 KDODNZUZOWRBPF-HOVWPQCGSA-N 434.508 1.887 0 1 IDAF CN1C[C@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)[C@H]1c1cc(F)c(F)cc1F 261155871 PXWNVWRPDHAUBO-DPZKZMLUSA-N 429.468 1.196 0 1 IDAF C[C@H](C[C@]1(c2cccc(CO)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C(=O)O 963224400 RZUVQULKEKJUPM-OFBGFOQGSA-N 438.484 1.014 0 1 IDAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@@H](NCc4ccncc4F)[C@H]3O)c2cc1OC 2356297398 TXYXPHFMCSBBCW-ADAARDCZSA-N 430.436 1.403 0 1 IDAF O=C(N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)c4cccs4)[C@H]3C(=O)N2C1)C1CCCCC1 36353202 UCZTYCVJTSOZBR-KYHPRHEASA-N 444.557 1.127 0 1 IDAF biogenic C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2c(NC(=O)c3cnccn3)cccc2C1=O 95834034 GYGWQVDMDXJIHF-ZRGWGRIASA-N 427.505 1.511 0 1 IDAF CC(C)[C@@H](O)C(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1 220953757 NBMNINPLEKZKBH-QGZVFWFLSA-N 443.483 1.508 0 1 IDAF Cc1c(Br)ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12 587219263 NPECIHBCUKRISA-MWLCHTKSSA-N 427.255 1.458 0 1 IDAF COCc1cc(OC)nc(N2C[C@@H]3[C@@](c4ccccc4)(C2)NC(=N)N(C)S3(=O)=O)c1 1772573015 LELOSQBFNBDVQT-UZLBHIALSA-N 431.518 1.120 0 1 IDAF CN1C(=N)N[C@](C)(c2sc(-c3nnc(-c4cnccn4)o3)cc2Cl)CS1(=O)=O 1772592419 GCEWRWXQKXNTAP-HNNXBMFYSA-N 439.910 1.923 0 1 IDAF NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCO)[C@H]2c2ccc(Cl)cc2)cc1 1857574288 ZTNPVYBROJICQU-FUHWJXTLSA-N 437.905 1.190 0 1 IDAF COc1ccc2c(=O)n([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nnc2c1 1911581366 UXCBNPVZIKKASR-MPBGBICISA-N 428.399 1.819 0 1 IDAF COc1cc(C[C@H](CO)O[C@H](CO)[C@H](OC)c2cc(OC)c(O)c(OC)c2)ccc1O 2356657463 HIJPNHPIXAZIDF-RBQRDFNRSA-N 438.473 1.792 0 1 IDAF CCOC(=O)N1CCC(NC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)CC1 4101271 BURPGJXAHRFQMK-UHFFFAOYSA-N 446.552 1.267 0 3 IDAF CCOC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(OC)cc1 2414905 ZZRBRAQBJIZHDC-IRXDYDNUSA-N 432.454 1.179 0 1 IDAF Cc1ccc(S(=O)(=O)N[C@H](Cc2cccc(C(N)N)c2)C(=O)N2CCCCC2)cc1 27634762 UHXFBNSWVMZPBK-HXUWFJFHSA-N 430.574 1.813 0 1 IDAF CC(C)NCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CCO 29480458 WLAJMYFOKJSSCW-RUZDIDTESA-N 449.507 1.593 0 1 IDAF COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 59737024 NNXFUYOQDUBSHH-YAEAUUKWSA-N 430.409 1.381 0 1 IDAF endogenous,in-man CCOC(=O)c1c(C)oc2cc(OC(=O)N3CCOCC3)c(OS(=O)(=O)O)cc12 72106027 GIFSOHVFENEXIE-UHFFFAOYSA-N 429.403 1.931 0 1 IDAF COc1cc2nc(NCCCNC(=O)C(N)=O)nc(NCc3cccs3)c2cc1OC 82118787 UWSRPTSOPLHQBM-UHFFFAOYSA-N 444.517 1.724 0 1 IDAF CC(=O)N(C)C[C@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95717242 AATJBSCTRZIUKT-AUSJPIAWSA-N 448.545 1.391 0 1 IDAF O=C(Nc1nccs1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)C1CCCC1 95866967 XYTKUHSPYKRVAS-KJWYOANISA-N 428.514 1.624 0 1 IDAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2C(=O)C1CC1 95881504 YVZLAXVGGRSZTP-YJMBLLCNSA-N 448.523 1.337 0 1 IDAF C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(F)F)c1 116099749 CWJODOXDFWRIIH-CYBMUJFWSA-N 447.460 1.225 0 1 IDAF CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NCCOc2ccccc2/C=C\CNC1=O 169366079 ZVFAGNKUXGGANI-HNYHWMLXSA-N 444.576 1.612 0 1 IDAF COc1nccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c12 586955898 PHLSIGBXBNYFIX-UHFFFAOYSA-N 436.538 1.280 0 1 IDAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2nc(N3CCCCC3)ncc2F)c1OC 587945388 OCORPZRFIMZRJR-UHFFFAOYSA-N 436.440 1.844 0 1 IDAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(c3ccccc3)CC2)C1=O 653708019 KABDUBCLDIGZHS-REWPJTCUSA-N 426.492 1.776 0 1 IDAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@H](NCc2ccc3c(c2)OCO3)C[C@H]1O 2356288488 FJBDKSHVCAUUBQ-UWHLTILDSA-N 434.496 1.958 0 1 IDAF COc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4ccc(F)cc4)C3)C2=O)cc1 2356290098 JOYUCEUTOSOXCG-PZJWPPBQSA-N 439.487 1.393 0 1 IDAF COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCN1CCN(c2ccc(C)cc2)CC1 3777409 IFZHSRQACZNBJX-UHFFFAOYSA-N 446.573 1.593 0 3 IDAF 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1.778 0 1 IDAF CNS(=O)(=O)Nc1ccc(O[C@@H]2CCCOC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146790001 ISEKBIHDSBDVFN-CQSZACIVSA-N 432.502 1.968 0 1 IDAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)[C@@H](C3)C2 169306164 FIYNKWKDUNGCAQ-NUXXGDSXSA-N 449.548 1.775 0 1 IDAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)nc(N3CC4CC3C4)n2)cn1 221231106 YVKYSYILKUDWPF-MOQPVCNJSA-N 432.454 1.940 0 1 IDAF NS(=O)(=O)N1CCN(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)CC1 1772585879 FACONIUNBCGEJX-UHFFFAOYSA-N 448.530 1.015 0 1 IDAF O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)C1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 253987398 SLJIUNWYPQESNO-QANKJYHBSA-N 430.534 1.572 0 3 IDAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCO)c(OC)c1OC 4039753 AHDXHJGLZKDTFY-ICSRJNTNSA-N 443.500 1.979 0 1 IDAF CS(=O)(=O)N1CCC(N(Cc2ccc3ccc(C(=N)N)cc3c2)S(C)(=O)=O)CC1 28714171 NNBMGBNZCANHPA-UHFFFAOYSA-N 438.575 1.309 0 1 IDAF CCC(=O)N1CCc2cc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc21 34783049 KQNUHFCFBZWUNU-WBVHZDCISA-N 427.526 1.955 0 1 IDAF COc1cc2nc(N3CCC(C(N)=O)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82130878 RUNHSAZZXJXWGF-OAHLLOKOSA-N 442.520 1.429 0 1 IDAF CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)C=C[C@]1(O)COC(=O)c1ccccc1 95552541 VBAXWWJTLJNJHX-GJPOJAMWSA-N 426.421 1.663 0 1 IDAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CC1 95881197 KMLXOVBCBPHJMK-YJMBLLCNSA-N 435.524 1.942 0 1 IDAF CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)n2)c(N)n1 219003182 NUEIKLHJDKPZGO-MRXNPFEDSA-N 425.371 1.439 0 1 IDAF COC(=O)c1cccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc12 587186121 RSIUSVXMQWRKRG-UHFFFAOYSA-N 426.170 1.902 0 1 IDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(S(N)(=O)=O)cc12 587841183 QJPUJVHSQGZRNS-QPFGOUBPSA-N 440.294 1.966 0 1 IDAF CSc1nc(Cl)c([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c(N(C)C)n1 963200558 DVOCFBAXLHVDBL-MJVIPROJSA-N 447.952 1.488 0 1 IDAF CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CC[C@H](O)C3)[C@H](O)CC[C@@H]2[C@@]1(C)CO 2356321290 CVHCKFXIOFZJJJ-UZEWKZLLSA-N 440.581 1.660 0 1 IDAF COc1ccc(CCNC(=O)Cn2nnc(-c3cccc(OC)c3OC)n2)cc1OC 1330307 JBRSJNCVBRYYHA-UHFFFAOYSA-N 427.461 1.733 0 3 IDAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)c1ccccc1 61946326 XQMLHVPKHCFFAW-WFXMLNOXSA-N 443.548 1.575 0 3 IDAF C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(CCl)[C@@H]2[C@@H]2OC(=O)[C@@H](CC(C)C)[C@@H]12 13437455 WYZJBFDJUPUJOF-DMGREBCKSA-N 442.936 1.577 0 1 IDAF biogenic Nc1ncc2c(n1)NC[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C2 26580279 DKCUJHQRKRWPFM-CJNGLKHVSA-N 427.461 1.324 0 1 IDAF CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3csc(CN4CCCC4)n3)[C@@H]12 27304896 NQYHLMBEIZXPMN-DJIMGWMZSA-N 440.591 1.396 0 1 IDAF CN1CCN(CCCNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=O)[nH]c3c2)CC1 28639631 QGTAZFIUSCRENK-UHFFFAOYSA-N 439.491 1.185 0 1 IDAF COc1ccccc1N1CCN(CCn2c(=O)c3cscc3n(C(C)=O)c2=O)CC1 29470236 PRVKDSDTGRZROY-UHFFFAOYSA-N 428.514 1.716 0 1 IDAF CCCS(=O)(=O)N(CCNS(C)(=O)=O)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 29487098 VOKPZGOVCXDDJQ-MJGOQNOKSA-N 429.608 1.339 0 1 IDAF COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 73129640 HQXHYGAANFLAOZ-UHFFFAOYSA-N 447.446 1.830 0 1 IDAF O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1 95675844 WNYASTHCVUIKOZ-PWRODBHTSA-N 435.540 1.846 0 1 IDAF COc1ccc([C@@H]2[C@H](c3ccc4c(O)nc(O)nc4n3)C(=O)C(=O)N2CCC(=O)O)cc1 587557860 MDVQRVIHLQFTFH-JKSUJKDBSA-N 438.396 1.156 0 1 IDAF CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)[C@]2(N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)[C@](C)(O)C12CC2 963487766 DAIDMWJKBZAHKD-VMNTUDDASA-N 441.524 1.656 0 1 IDAF CN1CCc2c(O)nc(N3CCC4(CC3)C(=O)N(CCO)c3cc(F)cc(F)c34)nc21 1857541093 RSDNLMODCLIZFE-UHFFFAOYSA-N 431.443 1.330 0 1 IDAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3Cl)[C@@H](O)[C@H]2O1)N1CCC(F)(F)C1 2356540528 ATARGYCPZKVKCF-GJSASXELSA-N 430.879 1.973 0 1 IDAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccncc3)c2=O)CC1 25230999 QGPGZHNGWBUFFE-MJGOQNOKSA-N 435.528 1.926 0 1 IDAF biogenic COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCCN3CCCC3)ccc2c1=O 28642256 MAVMOEUGKANUQI-UHFFFAOYSA-N 436.512 1.962 0 1 IDAF Cc1c(O)c(C)c2c3c1O[C@H](c1ccc(O)cc1)C[C@H]3O[C@H]1[C@H](O2)O[C@H](CO)[C@@H](O)[C@@H]1O 28969904 IAQOOCVBIITHOV-UWKTVYOHSA-N 446.452 1.496 0 1 IDAF Nc1ncnc2c1ncn2[C@H]1O[C@H](CSCCCc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O 48999544 RMYXKRUUQXYXBV-FLTJSSMESA-N 440.529 1.875 0 1 IDAF CC(C)C[C@H](NC(=O)[C@H](C)N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O 58655594 RFIATXCLWWIOFV-ZFWWWQNUSA-N 429.410 1.649 0 1 IDAF in-vitro Nc1ncn(CC[C@]2(N)OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)n1 72173415 HJGBGGMSAMEBAM-QHCPKHFHSA-N 449.467 1.468 0 1 IDAF COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82144017 MLHWLXFNXOMFEA-UHFFFAOYSA-N 443.504 1.953 0 1 IDAF COc1ccc([C@H](O)[C@@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)nn1 146298416 DBRMKKSVHPLIOJ-QVKFZJNVSA-N 437.504 1.610 0 1 IDAF C/N=C(\N(C)C)N(C)c1nc(Nc2ccccc2)nc(N2C(N)=NC(=O)[C@@H]2CC(C)C)n1 147628110 GJVCTWZJWRVIME-SPWUXBQFSA-N 438.540 1.675 0 1 IDAF Cc1ncc(Nc2ccc(I)cc2F)c(C(=O)NC[C@@H](O)CO)n1 169337224 OGVOOJOLLOWNCI-SNVBAGLBSA-N 446.220 1.355 0 1 IDAF N#CCOc1ccc(Nc2nc(=O)n(CCO)c(=O)n2Cc2ccc(Cl)cc2)cc1 200529756 DAHFGHKKJUUEMZ-UHFFFAOYSA-N 427.848 1.745 0 1 IDAF CCN1C[C@]2(C)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]1O)[C@@H](O)[C@@H]42 255262572 RLBOHEVJVBXZQZ-FCXNFKKQSA-N 435.561 1.010 0 1 IDAF COc1ccccc1N1CCN(C[C@H]2COC3(CCN(C(=O)[C@@H]4CCCN4)CC3)O2)CC1 299837048 PCMIZIOZMQFVGQ-PMACEKPBSA-N 444.576 1.303 0 1 IDAF CC=CC=CC=CC(=O)N[C@@H]1CCCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O 2356400322 WTFVTPDZPCKVCO-ZVDOUQERSA-N 446.592 1.790 0 1 IDAF COC(=O)[C@@]1(C)[C@H]2C[C@@H](O)[C@H]3[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356621023 MAYAXGHCLYHEPK-VGSFCWHUSA-N 437.577 1.747 0 1 IDAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N(CCC2=CCCCC2)CC2CC2)[C@@H](O)[C@H]1O 95603107 NQACDSICRCBRRK-RQXXJAGISA-N 442.520 1.157 0 3 IDAF Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Br)n(C)c1=O 3839215 CADOMWLQFMIXFQ-CYBMUJFWSA-N 447.337 1.172 0 1 IDAF in-vitro C[C@H](OCc1ccccc1)[C@H]1NC(=O)[C@@H]2CN(C(=O)c3cccc(F)c3)CCN2C1=O 25221994 SURWUEAHRNYSAQ-RYGJVYDSSA-N 425.460 1.582 0 1 IDAF biogenic C[C@H]1C(c2cn3cnc(C(=O)[C@@H]4CCCCN4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 28640353 SKFLMKYLWQRMHF-YIBHEWFUSA-N 444.513 1.374 0 1 IDAF CCCO[P@](=O)(N[C@H](C)C(=O)OC)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 31998383 GBEFLIFBOXKLBC-PAUUPAOQSA-N 431.382 1.001 0 1 IDAF O=C(c1ccccc1)N1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 40564805 KXVZZRJBUAWXEI-JOCHJYFZSA-N 427.455 1.902 0 1 IDAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 82214398 ZNDARWZCFCIEEV-LNPUBYCDSA-N 443.544 1.885 0 1 IDAF Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1 95847274 ADWJBSWPWOPVMW-YYFZDKIDSA-N 443.548 1.763 0 1 IDAF COc1ccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccccn3)O[C@@H]2CO)cc1 95906753 COYRZIMCDQBJMO-XUVXKRRUSA-N 426.473 1.603 0 1 IDAF CN(C(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C)C1COC1 169701858 ZQRKCIHXEXBAHP-UHFFFAOYSA-N 449.475 1.344 0 1 IDAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(C(N)=O)cc3[nH]2)cc1 586939755 DXNLWLMRUQBPOH-SFHVURJKSA-N 441.513 1.612 0 1 IDAF COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587411287 SCINNQCRWVFLGA-WMLDXEAASA-N 442.902 1.986 0 1 IDAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CN(S(=O)(=O)c3cn(C)cn3)C2)N1 587838912 DXQAWDBZBWHCBL-SNVBAGLBSA-N 429.315 1.756 0 1 IDAF COC(=O)c1ccc(-n2c(O)c(CC(=O)O)c(CC(=O)O)c2O)c(O[C@@H]2CCOC2)c1 587924526 BKMOOZVFGXNJFA-LLVKDONJSA-N 435.385 1.097 0 1 IDAF CCCCN(C(=O)CN(C1CC1)[C@H](C)c1ccccn1)[C@H]1C(=O)NC(=O)N(CCC)[C@H]1N 618015448 JPZOFGPXVFKUOQ-MAODMQOUSA-N 444.580 1.851 0 1 IDAF CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCN)[C@H](O)C[C@H](O)C=CC=C[C@@H]1CCC[C@H](O)C1 2356535016 WAEFDBPQINDPOQ-YJUNPDAZSA-N 449.588 1.906 0 1 IDAF O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO 61948546 NSUMOVJWMPQMTN-NWXPIBSGSA-N 446.519 1.983 0 3 IDAF O=C1NCCC[C@H]1NC(=O)[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C1CCCCC1 25435710 DRGFJMDFCKFJKE-WOJBJXKFSA-N 440.544 1.315 0 1 IDAF biogenic O=c1[nH][nH]c2nc(CN3CCCN(S(=O)(=O)c4ccccc4)CC3)nc3cccc1c32 59277235 WCQTUVHOMVMRFB-UHFFFAOYSA-N 438.513 1.696 0 1 IDAF O=C(O)CCCCCCN1C(=O)CS(=O)(=O)[C@@H]1CC[C@H](O)COc1ccc(F)cc1 59866770 MNKLINPOPGSEDM-QFBILLFUSA-N 445.509 1.964 0 1 IDAF COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@H]2CO)c1 95676542 UTNFYOAWBFBPFR-QRVBRYPASA-N 429.477 1.222 0 1 IDAF COCC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95730565 AMHLQJBMVIBTQJ-YRNRMSPPSA-N 431.533 1.974 0 1 IDAF CNC[C@@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95835385 RMLWFMNHJNJKSV-YRNRMSPPSA-N 447.557 1.927 0 1 IDAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCC(F)(F)F)O[C@H](CO)[C@@H]1O2 95901233 VAUUPAPGFQQUDE-VPSJLMRDSA-N 432.395 1.335 0 1 IDAF O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccccc1F 95905075 RBZJQGZBGSXTGJ-DBVUQKKJSA-N 434.489 1.495 0 1 IDAF O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccncc2)[C@H]1C(=O)c1ccc2c(c1)OCO2 108702020 VDWPOVBCAOFSLS-VQTJNVASSA-N 437.452 1.094 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4cc(F)cc(F)c4)nc23)N1 205038524 UAZPHLBSYFRIQY-RZNTYIFUSA-N 426.387 1.769 0 1 IDAF CC(C)N(C(=O)[C@@]12[C@@H]3[C@@H]4[C@@]5(C(=O)O)[C@H]([C@@H]1[C@@]35I)[C@]42C(=O)O)C(C)C 254200543 ROJQONFGDNYZSI-QSBAKULMSA-N 445.253 1.467 0 1 IDAF C[C@@H]1N=C2N[C@@H](CCCCCCCO)C[C@H]3CCC(=C1C(=O)OCCCCNC(=N)N)N23 2356794887 IDZQIPKXZXFJKL-OKZBNKHCSA-N 448.612 1.964 0 1 IDAF CN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3cccs3)C[C@@H](CO)O2)CC1 61897122 IZWYIKLWITWLAA-DOTOQJQBSA-N 429.550 1.032 0 3 IDAF O=S1(=O)C[C@H](N2CCCC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 72127841 TZLBLWSWELUKMG-QGZVFWFLSA-N 429.468 1.955 0 3 IDAF O=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)Cc2ccccc2)c1=O 25218715 PIYMSMAXZJPICK-SJORKVTESA-N 439.468 1.076 0 1 IDAF biogenic CC(=O)N1N=C2N(N=C(Cc3ccccc3)C(=O)N2N(C(C)=O)C(C)=O)[C@H]1c1ccccc1 84614981 RPSOUVHBNHLMGM-NRFANRHFSA-N 446.467 1.871 0 1 IDAF COc1cccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccccn3)O[C@H]2CO)c1 95906304 YIDBDOPNZLFRGO-AQNXPRMDSA-N 426.473 1.603 0 1 IDAF CCS(=O)(=O)Nc1ccc(C)c(Nc2ncnc3cnc(N4CCN(C)CC4)nc23)c1 166160124 AERPPFNBVOLDPL-UHFFFAOYSA-N 442.549 1.985 0 1 IDAF Cc1onc([C@H]2CCCNC2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1 169685458 SNHMMEQARDQQGD-HNNXBMFYSA-N 434.518 1.295 0 1 IDAF COCCc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)n2)c(N)n1 207568903 RZPYITONBLAMAN-QGZVFWFLSA-N 439.398 1.230 0 1 IDAF OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc(F)cc2)cc1 299822806 PGOGHEZNHFQKSP-UEQSERJNSA-N 433.520 1.939 0 1 IDAF C[C@@H]1CNCCN1Cn1nc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2c1=S 1857611599 CNBMIPNUGKJKPM-SNVBAGLBSA-N 432.481 1.604 0 1 IDAF COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NCc3nccn3C)CN(C)C(=O)C2)cc1 2356300435 WMQBFFLMCRIERL-RBUKOAKNSA-N 427.549 1.852 0 1 IDAF COC(=O)N1c2ccccc2[C@]23CCN4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 2356504810 GMLJERYGIGLLSG-WCLPJODISA-N 428.485 1.177 0 1 IDAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3)C2)C(=O)N1Cc1ccccc1Cl 2356572061 NTZIAHLVUKOAEJ-UYAOXDASSA-N 425.916 1.899 0 1 IDAF O=C([C@@H]1O[C@H](CCN2CCC(CO)CC2)CC[C@H]1O)N1CCN(c2ccccc2)CC1 2356738195 COCVMASYTQKXMC-YTFSRNRJSA-N 431.577 1.338 0 1 IDAF COc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1 6577765 WVWAJYFHGXODGD-UHFFFAOYSA-N 439.516 1.634 0 3 IDAF COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cn3ccccc3n2)c1OC 12301304 WXXGSCQGASBEKQ-GOSISDBHSA-N 437.500 1.358 0 3 IDAF CC(C)CCNC(=O)[C@H]1CO[C@](O)([C@H](Cc2ccccc2)NC(=O)CC(C)C)CN1C 205855252 OTPCTAUZTJAOLK-DPLHUUCSSA-N 433.593 1.942 0 3 IDAF COc1cc(CC(=O)N2CCC[C@H]2C(=O)NCC2CCC(N)CC2)cc(OC)c1OC 13555135 PMXVGHZKNTWSIH-VJFUWPCTSA-N 433.549 1.880 0 1 IDAF CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82199084 NUQWRLHCGAFWFN-RTBURBONSA-N 435.521 1.198 0 1 IDAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)OCc2cn(nn2)CCCC1=O 95810242 QSHHTQCGWZKCKD-LVCYWYKZSA-N 430.553 1.330 0 1 IDAF 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Cc1cc2c(cc1O)[C@](C)(c1nn(-c3ccc(F)cc3F)c(=O)nc1O)N[C@H](C(=O)O)C2 963522570 FLYMNVNVKINWSW-LHSJRXKWSA-N 444.394 1.488 0 1 IDAF OC[C@H]1O[C@@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)[C@@H](O)[C@H](O)[C@H]1O 2356863901 UTRHHGVQLUCOIT-GCXAEWDSSA-N 440.448 1.611 0 1 IDAF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 13515299 MTKNDAQYHASLID-PNQWEGGDSA-N 448.512 1.526 0 1 IDAF endogenous,world O=C1O[C@@H](CNC(=S)NCCCO)CN1c1ccc(-n2nnc3ccccc32)c(F)c1 28524151 HJBPSAGSMLOHLY-AWEZNQCLSA-N 444.492 1.731 0 1 IDAF COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccccn2)N(CCCO)[C@@H]1c1ccccn1 28970697 SODJDWBWSHXLAH-MKXGPGLRSA-N 427.457 1.105 0 1 IDAF CC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 29416996 RHJLFEXXEGOUHX-LEWJYISDSA-N 440.544 1.020 0 1 IDAF CC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1OCc1c[nH]cn1 72118703 BBGYABOUTIQEBZ-QITLCBANSA-N 431.493 1.894 0 1 IDAF 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Cc1ccc([C@@H]2[C@@H](C(=O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)o1 169687274 ASCJKQMJZOBPAI-DLBZAZTESA-N 431.514 1.945 0 1 IDAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587232435 XBIVUXJAJHDYCQ-UHFFFAOYSA-N 434.460 1.486 0 1 IDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 587584506 APCPDZJJQRVVGF-UZUQRXQVSA-N 446.371 1.864 0 1 IDAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@]2(C=CC=CCC2=O)N1 963688385 SQKWJHJYGJJQME-STWLZBDKSA-N 432.476 1.999 0 1 IDAF COc1ccc(CNC(=O)[C@@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1 8235362 PSASLMAQFDNENA-UZLBHIALSA-N 432.565 1.428 0 1 IDAF biogenic O=C(NC1CCCCC1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1-c1ccc2c(c1)OCO2 25419263 SMBDUFDZGHOXBK-PDWMJMLSSA-N 442.476 1.408 0 1 IDAF biogenic CC(C)(CO)NC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29479273 APBLTTBDMZERMM-GOSISDBHSA-N 432.517 1.361 0 1 IDAF O=C(O)C(=O)N[C@H](Cc1ccc(OCC(=O)c2ccc(N3CCCC3)cc2)cc1)C(=O)O 45374255 MXWXMANEMYOKGH-LJQANCHMSA-N 440.452 1.745 0 1 IDAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@H](CC)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49113116 VCUQGOSHXYKVAK-GBGLDMQLSA-N 440.504 1.015 0 1 IDAF CCN1CCN(c2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)CC1 82131054 XJGQAYDEKUSFFU-MRXNPFEDSA-N 428.537 1.870 0 1 IDAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O 82236469 NADOYMPUUBYHNH-NRFANRHFSA-N 438.528 1.851 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@@H]1CO 95903208 XCNIEZODNQBKLQ-ZIFCJYIRSA-N 440.562 1.579 0 1 IDAF Cc1cc(N2C[C@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]32)nc(N(C)C)n1 145770242 NMXLIXYKBDZGLU-DNVCBOLYSA-N 436.495 1.922 0 1 IDAF C[C@@H](Cc1coc(C(=O)Oc2ccc(C(=N)N)cc2)c1)C(=O)N[C@@H](CC(=O)O)C(=O)O 145977049 GLUNNQRGCXKATF-HZMBPMFUSA-N 431.401 1.006 0 1 IDAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(C5CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]12 212708966 QKEHSEZUBTWJJC-NMIRZEMHSA-N 428.420 1.735 0 1 IDAF COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2 238767329 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CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(C)(C)NC(=O)[C@H](N)Cc1ccc(O)cc1 29462236 RHJLFEXXEGOUHX-RTWAWAEBSA-N 440.544 1.020 0 1 IDAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCN(C)C 82071212 ZASIYMOKNQUYGD-GOSISDBHSA-N 448.545 1.680 0 1 IDAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)CN(C)C)C23CN(C(=O)C2CCOCC2)C3)cc1 95668508 HCVCHWAVTGNBIT-JBXNISBESA-N 441.572 1.576 0 1 IDAF CC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95709493 AVRAEXJKRPVVHI-VWKPWSFCSA-N 447.557 1.996 0 1 IDAF O=C(C[C@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(F)cc1 95905983 OJKPHETYUXGHNN-DBXWQHBBSA-N 444.459 1.899 0 1 IDAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N[C@H]3CCS(=O)(=O)C3)c2c1=O 115622675 IYEAQHPXJGNDGA-ZDUSSCGKSA-N 429.502 1.217 0 1 IDAF COc1cncc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c12 586954930 BFCWEJYOLVIUGN-UHFFFAOYSA-N 436.538 1.280 0 1 IDAF Cc1c(C(=O)N2CCN(c3ccc(F)cc3F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857584657 PVFQBHLBXRXGPA-UHFFFAOYSA-N 439.426 1.757 0 1 IDAF COc1cccc(CN2CCC[C@@H](O)[C@@H](NC(=O)c3ccc(OCC(N)=O)cc3)C2)c1 2356855010 QYHFRFUCVNHJLK-LEWJYISDSA-N 427.501 1.315 0 1 IDAF C[C@H](NC(=O)[C@H](COC(=O)c1ccccc1)CC(=O)[C@@H](N)Cc1ccccc1)C(=O)O 72105308 SGZCLCXSHGZGSP-SNRMKQJTSA-N 426.469 1.578 0 1 IDAF CS(=O)(=O)n1cc2c(n1)CN([C@H]1CS[C@H](c3cc(F)cc(F)c3F)[C@@H](N)C1)C2 72317935 WOAQTPZMMMSKNP-HYSWKAIVSA-N 432.493 1.998 0 1 IDAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NC[C@@H](C)O)c2cc1OC 82128846 DFVGSTSCEFERRC-CQSZACIVSA-N 425.493 1.556 0 1 IDAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)O)O[C@@H](CO)[C@H]2O3)cc1 95794230 IEHAYHWJNYCLRG-TVLKCDEOSA-N 449.481 1.965 0 1 IDAF O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccccc1F 95905080 RBZJQGZBGSXTGJ-NSISKUIASA-N 434.489 1.495 0 1 IDAF CS(=O)(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1 96285676 OPSFJFHAFAOANF-UHFFFAOYSA-N 429.568 1.561 0 1 IDAF CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C 169294169 POKZVJVCUGVHME-LLUDDFSJSA-N 428.577 1.920 0 1 IDAF COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@H]3C(=O)C[C@@H]12 238768597 SVMFGPCJDDIVQK-IQOBBHQESA-N 435.561 1.955 0 1 IDAF Cc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(Cc4cnc5ccccc5c4)C3)C2=O)o1 2356593837 YSTWYBYPNJWICL-DENIHFKCSA-N 446.507 1.695 0 1 IDAF O=C(C1CCN(S(=O)(=O)c2c[nH]cn2)CC1)N1CCN(c2cccc(Cl)c2)CC1 20233936 ISENAZRNSVLVAD-UHFFFAOYSA-N 437.953 1.813 0 1 IDAF COC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C 26569952 IXBBSGVZUPOAKN-PDOICOKGSA-N 443.585 1.133 0 1 IDAF CC(=O)Oc1ccccc1C(=O)OCOC(=O)CCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-] 43075415 AMEMHUSEEPYVCA-CYBMUJFWSA-N 444.349 1.615 0 1 IDAF OCc1cc(OC[C@@H](O)CNC2CCN(c3ncnc4sccc34)CC2)ccc1O 64539777 FGTXRWDPSVWTOR-INIZCTEOSA-N 430.530 1.888 0 1 IDAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](C)C(=O)N2 82237159 DDHCOIZKFXFDEI-FXAWDEMLSA-N 430.549 1.559 0 1 IDAF COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 2356565849 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O=C(Cc1cnccn1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 96177867 SBHTZTGFYSYPKE-YJBOKZPZSA-N 445.487 1.615 0 1 IDAF Cn1cc(NC(=O)c2ccc3cc4n(c3n2)CCCNC4=O)nc1C(=O)NC1CCCC1 117698172 ZAAULFKSCDOLLO-UHFFFAOYSA-N 435.488 1.828 0 1 IDAF CNS(=O)(=O)Nc1ccc(O[C@H]2CCCOC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146790240 ISEKBIHDSBDVFN-AWEZNQCLSA-N 432.502 1.968 0 1 IDAF CN(C)CCn1c(=O)c(=Cc2ccc(F)c(F)c2)s/c1=C1\C(=O)Nc2ccc(F)cc21 299809388 ORLPIBWJUDTBDW-OZXCRFBZSA-N 445.466 1.869 0 1 IDAF COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCCO)cc1 1772627938 SMUQKROJYXFCTJ-IZZDOVSWSA-N 435.527 1.492 0 1 IDAF Cc1c(C(=O)N2C[C@@H]3CN(c4ccccc4)C[C@@H]3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857593511 DYRVZSPPZGTPFM-CALCHBBNSA-N 429.484 1.725 0 1 IDAF O=C(O)c1ccccc1C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 1857750495 YSEXGVPROLQJCK-UHFFFAOYSA-N 448.409 1.465 0 1 IDAF COc1cc2c(cc1OC)[C@@]1(O)[C@@H](CO2)Oc2c(ccc3c2C[C@H]([C@@H](C)CO)O3)[C@H]1O 1911585713 KTRCEGUOADNTAE-VWDLUFHTSA-N 430.453 1.710 0 1 IDAF COc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@H]1O 2356290460 TUJYZIIONNAISJ-QMALUCSJSA-N 426.460 1.328 0 1 IDAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccn3)C2)C(=O)N1Cc1ccccc1Cl 2356318175 XCPADZSZVHGSQU-IEBWSBKVSA-N 426.904 1.294 0 1 IDAF CN1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNS(=O)(=O)c2ccc(Cl)cc2)CC1 2356344857 QDSGZRSERHEEEI-SCTDSRPQSA-N 427.014 1.576 0 1 IDAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)CC(=O)N2 756186 XPBZGQGEYYWARP-XMSQKQJNSA-N 440.544 1.563 0 1 IDAF Cc1nc2ccc(NCc3ccc(C(=O)N[C@H](CCCN)C(=O)O)cc3)c(F)c2c(=O)[nH]1 27328416 BETGUEQQQUIULC-QGZVFWFLSA-N 441.463 1.905 0 1 IDAF CC(C)(C)OC(=O)NCCOCCOCCNc1nc(N)n2nc(-c3ccco3)nc2n1 73197275 AELSDQALOKPCDU-UHFFFAOYSA-N 448.484 1.331 0 1 IDAF CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1 73200263 DFIFOYFVGAPUQY-UHFFFAOYSA-N 426.550 1.315 0 1 IDAF O=C(C[C@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95676848 SPUVHZZOUOXYGN-LQWHRVPQSA-N 441.484 1.084 0 1 IDAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1CC1CCOCC1 95881305 QNLLZPMABJVJDU-MPJJRAAHSA-N 428.529 1.979 0 1 IDAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO 95903841 YOVIKOMHMVLWHE-BQFCYCMXSA-N 426.535 1.188 0 1 IDAF CCOC(=O)[C@@H]1C[C@@H]1[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1N 136151293 ISQKZHNYBLIHRH-GMIGKAJZSA-N 444.463 1.531 0 1 IDAF CC(=O)O[C@H]1C(=O)O[C@H]2O[C@@]34C(=O)O[C@@H]5C[C@@H](C(C)(C)C)[C@@]21[C@@]53C[C@@H]1OC(=O)[C@H](C)[C@@H]14 169364117 IOAIEQUCGXRBBY-HDLZSBPTSA-N 434.441 1.116 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N4CCC[C@H](C(F)(F)F)C4)nc23)N1 205033966 FRCZOAPHVIXPFO-OGGBREFQSA-N 436.398 1.658 0 1 IDAF Nc1nc(N)nc([C@@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)n1 963239618 XNFMGLYTCLDKBD-MBSDFSHPSA-N 427.468 1.669 0 1 IDAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)NC(=O)c2ccccc2)[C@H]1NC(C)=O 1772652593 ZNLNPNQNMLTAEN-IPMKNSEASA-N 430.505 1.803 0 1 IDAF COCC=C1CN2[C@H]3C[C@@]4(C(=O)Nc5c(OC)cc(OC)c(OC)c54)[C@H]2C[C@H]1[C@H]3CO 2356393560 NEEHQOPCPUPNMR-GYPXYDHCSA-N 430.501 1.560 0 1 IDAF CC(=O)CCC[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2OC(C)=O)CC1=O 2356692279 PSZRHBIWRDBKCP-NPWIQSMTSA-N 428.522 1.926 0 1 IDAF Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc21 4035329 IBTKJRKFYXEURN-UHFFFAOYSA-N 427.526 1.881 0 3 IDAF CNC[C@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 61947881 RMLWFMNHJNJKSV-RZQQEMMASA-N 447.557 1.927 0 3 IDAF OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 48999239 QKWLGZVPQPQDCJ-WGQQHEPDSA-N 448.483 1.794 0 1 IDAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C(C)C)CC2)nc1 73293101 GPACLUXKWVKLOA-UHFFFAOYSA-N 435.598 1.671 0 1 IDAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H](c1ccccc1)CN2 82210587 XBSOSTDCAXGOOV-GOSISDBHSA-N 435.484 1.833 0 1 IDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)CC1CC1 95860733 HNQMRPXTLMLLEW-SPYBWZPUSA-N 439.578 1.620 0 1 IDAF O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2)C1CCC1 95900102 XPQIGWXSEBSUCY-ZLLBNUPZSA-N 430.501 1.669 0 1 IDAF O=C(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)C1CC1 101418478 VAUPYVXYBIHXQM-BCUIYNNISA-N 426.441 1.574 0 1 IDAF COc1ncc(OC)c2c(C(=O)C(=O)N3C[C@@H]4CN(C(=O)c5ccccc5)C[C@H]4C3)c[nH]c12 299838369 QGMJLQAXMOHHGW-HOTGVXAUSA-N 448.479 1.993 0 1 IDAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)O 587221502 QHZBHCTUPVIARK-GDBMZVCRSA-N 438.440 1.098 0 1 IDAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncccn2)C[C@H]1c1ccc(F)c(F)c1 1772657019 SGEQEQDBVWLBEO-SFHVURJKSA-N 436.484 1.970 0 1 IDAF O=C(NCCc1ccccc1)c1nc(N2CCOCC2)[nH]c(=Nc2cccc(O)c2)c1CO 1857565823 OZTYSEFMZQUGDT-UHFFFAOYSA-N 449.511 1.649 0 1 IDAF C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1C 4165254 DUBQOIFSALCGIN-FRQCXROJSA-N 438.546 1.805 0 1 IDAF CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)c1nccc2ccccc12 13759595 QXMOZKBLCRFIAZ-ROUUACIJSA-N 426.517 1.979 0 1 IDAF CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)C 59201455 POKZVJVCUGVHME-LRGNLBRXSA-N 428.577 1.920 0 1 IDAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2n1)C(C)C 64597032 VKIHMDKFRXFTPD-QSFXBCCZSA-N 425.533 1.913 0 1 IDAF CCCOCCn1c(=O)nc(NC2CCNCC2)c2nnc(-c3ccc(OC)nc3)cc21 73196267 PKBCIHXZPJHTCZ-UHFFFAOYSA-N 439.520 1.848 0 1 IDAF CCN1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN(C)C 95869314 KIZBIBNNIVRCBU-KRXUUXHPSA-N 428.577 1.467 0 1 IDAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1 95889415 ZSURGMVBRIAFPA-DKSSEZFCSA-N 439.472 1.246 0 1 IDAF CC(=O)O[C@H]1C(COC(=O)c2ccccc2)=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 257407362 DNKKICSBPVSNIP-ANULTFPQSA-N 448.424 1.510 0 1 IDAF endogenous,in-man CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cnc(Cl)[nH]c-4n3)CC2)CC1 586956091 UDBLKMIIKWIZIU-UHFFFAOYSA-N 441.945 1.271 0 1 IDAF O=C(NN1[C@H](C(=O)NCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1)c1ccncc1 653817202 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CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O 82165625 JJCKBGNHFYZDIV-QFIPXVFZSA-N 444.576 1.951 0 1 IDAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)NC[C@H]1C 95687400 FJULPRZAUVEBKO-SIFCLUCFSA-N 427.505 1.823 0 1 IDAF CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3Cc3cccc(F)c3)O2)CC1 95887271 UZQWVSGPDQQYNK-YUMYIRISSA-N 435.540 1.099 0 1 IDAF O=c1ccn(COCCCC2(NS(=O)(=O)c3cccc(OCC4CC4)c3)CC2)c(=O)[nH]1 96172802 WWJTVFHWOYQYFA-UHFFFAOYSA-N 449.529 1.591 0 1 IDAF CC(C)(C)[C@@H](O)C(=O)N1[C@H](C(=O)NCc2cc(Cl)ccc2-n2cnnn2)C[C@H]2C[C@H]21 145795669 VHVGDYHORQYNPQ-JKEMJCCQSA-N 432.912 1.328 0 1 IDAF COc1ccc(C(=O)N2C[C@@H]3CN(c4cc(N(C)C)ncn4)C[C@@H]3C2)c(-n2nccn2)c1 167192556 VDRDHAQEEYXBBP-IYBDPMFKSA-N 434.504 1.340 0 1 IDAF C[C@@H]1C(=O)C[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3OC(=O)/C=C\c1ccccc1)[C@@H](C)[C@@]21COC1=O 238782809 IYGUFLRPYSIVFK-LHWBTFQBSA-N 440.448 1.446 0 1 IDAF C[C@@]1(c2cn(-c3cccnc3Cl)c(=O)nc2O)N[C@H](C(=O)O)Cc2cccc(F)c21 962906715 YYGKNKMTVDSIAM-RBZFPXEDSA-N 430.823 1.988 0 1 IDAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@H]2[C@@H]1O 2356308298 KCZJYTJPXOCHNF-SYPUJPNYSA-N 444.576 1.893 0 1 IDAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3cccc(F)c3)C2)C(=O)N1Cc1ccccc1F 2356325423 OKOYLOIRXLFNEW-ICSRJNTNSA-N 427.451 1.523 0 1 IDAF COc1cccc2c1[C@H]1O[C@@]34C[C@H]([S@](C)=O)[C@@]1(O)[C@H]1[C@@H]2O[C@](OC)(C[C@@](C)(O)C3)[C@H]14 2356476137 BNAIJPXWXSOOHM-ZIUDHZEXSA-N 436.526 1.592 0 1 IDAF C[C@]12CC[C@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O 13515303 MUOHJTRCBBDUOW-WHUSCNGYSA-N 448.512 1.175 0 1 IDAF endogenous,world CCCC(=O)N[C@]1(C(=O)NCCCNCCCCNCCCN)CCc2ccccc2C1 13606840 SZBBKBVEFNNLQZ-RUZDIDTESA-N 445.652 1.645 0 1 IDAF CC(C)=CC(=O)N[C@@H]1CCN(C(=O)C=C(C)C)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O 25167468 GBNBWNBIEJSBOT-XQBPLPMBSA-N 440.544 1.217 0 1 IDAF biogenic CSCO[C@]1(C)CO[C@@](C)(CC(=O)OC[C@@H]2O[C@@H](N3C=C(C)CNC3=O)C[C@@H]2O)C1 26489749 BBTHGUJSULHFPL-HGDKKCICSA-N 444.550 1.599 0 1 IDAF O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO 95904620 OHZKLWMFKAJXRA-FUHIMQAGSA-N 449.504 1.378 0 1 IDAF Cc1cc(N(C)C)nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]3C2)n1 116826080 OAMKHVKQSSRCDJ-IYBDPMFKSA-N 436.495 1.779 0 1 IDAF CNC(=O)CC1(NC(=O)c2cc(OCC(F)(F)F)c(N3CC(F)(F)C3)cn2)COC1 146149173 URNGDHWIAIPVHI-UHFFFAOYSA-N 438.353 1.113 0 1 IDAF O=C(O)c1cn(C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 169353834 YWTOAAYJPLZUTO-IBGZPJMESA-N 433.419 1.071 0 1 IDAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 257497219 NUFNGCDVYZKSKE-QKVUWXKQSA-N 446.408 1.086 0 1 IDAF endogenous,in-man OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(F)c1 299830626 IRIRASPSMMWZOM-CJRSTVEYSA-N 433.520 1.939 0 1 IDAF C[C@H](SC[C@@H]1NC(=O)[C@@H]2[C@@H](N1)SC[C@H]2c1ccccc1)C(=O)NCC(=O)NC1CC1 618014936 OQHKKVJUJQVXAK-WICNOSPLSA-N 448.614 1.021 0 1 IDAF C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(=N)[nH]c3cccc(F)c32)n1 1857764561 IIIVJEAZMHWWSX-GFCCVEGCSA-N 446.508 1.626 0 1 IDAF CSCO[C@@]1(C)CO[C@@](C)(CC(=O)OC[C@@H]2O[C@@H](N3C=C(C)CNC3=O)C[C@@H]2O)C1 26489742 BBTHGUJSULHFPL-RQOBALISSA-N 444.550 1.599 0 1 IDAF COc1ccc(-c2coc3c([C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(OC)cc(O)c3c2=O)cc1 59728973 DXJQWYBXEGXWSW-GRMHDWRHSA-N 444.436 1.725 0 1 IDAF Cn1c(=O)c2c(nc([S@@](=O)CCc3ccc(Br)cc3)n2C)n(C)c1=O 95560637 NVVHVVVKBKIYRD-RUZDIDTESA-N 425.308 1.084 0 1 IDAF CCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)[C@@H]2C1 95871437 DAXKWVKDYQISSY-IMSXRSKXSA-N 435.524 1.963 0 1 IDAF O=C(NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@@H](C3)[C@@H]4C(=O)O)c(F)c2)C(=O)O1)C(F)F 101379613 OVJJKGPTBIUVBU-QISWUMQESA-N 431.342 1.438 0 1 IDAF COc1cc2c(cc1OC)[C@@H](c1c(OC)nc(N)nc1N1CCOCC1)N(C)[C@H](C)C2 962561653 DMZUKCHBQMHUCU-YJYMSZOUSA-N 429.521 1.887 0 1 IDAF COc1cccc(CC(=O)N[C@H]2CCC[C@H](C(=O)N3CCN(C)CC3)CC(=O)N(C)C2)c1 2356298939 LGUANFMWKWVROG-PMACEKPBSA-N 444.576 1.145 0 1 IDAF C[C@H](O)[C@@H]1OC(=O)c2c1cc1c(c2O)C[C@H](C)[C@@]2(C[C@@]3(C[C@H](O)C(=O)O3)C[C@@H](C)O2)O1 2356466730 QTQCQKPBJYDKHV-DQJPPLIQSA-N 434.441 1.497 0 1 IDAF C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 2954160 OYVZPLIOAXICIF-AEFFLSMTSA-N 429.583 1.477 0 3 IDAF COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=O)CN)CC2)CC1 13439979 OFBHDACDYTWWDF-UHFFFAOYSA-N 437.972 1.322 0 1 IDAF c1ccc(CN[C@@H]2CO[C@H]3[C@@H](n4nnnc4Oc4ccc(-n5cncn5)cc4)CO[C@@H]32)cc1 36364175 MXYCJXXSVOHUIA-MHTWAQMVSA-N 446.471 1.543 0 1 IDAF biogenic C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 40873824 WHVSTINJJCCIPI-RNROHMHZSA-N 434.529 1.300 0 1 IDAF CCC1=C[C@@H]2C(=O)N(N)C(SCCCN3CCN(c4ncccn4)CC3)=N[C@@H]2S1 40933626 ABUGGQAKQLDEOZ-JKSUJKDBSA-N 433.607 1.777 0 1 IDAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cccnc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45335694 GICPJFFHVMVCEX-FTWQHDNSSA-N 449.916 1.359 0 1 IDAF C[S@](=O)CCNC(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 49066484 MOUILWNUONEGRZ-BEIWTESXSA-N 436.505 1.033 0 1 IDAF N[C@@H](CC(=O)N1CCS[C@@H]1C(=O)NCc1ccncc1)Cc1cc(F)c(F)cc1F 66066646 CJSHFPGMMMDUQX-JLTOFOAXSA-N 438.475 1.977 0 1 IDAF CC(C)[C@H]1Cn2c(c(NC(=O)CN)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206842 WAUFPDMAWANPSJ-CYBMUJFWSA-N 426.304 1.712 0 1 IDAF COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1 95676550 UTNFYOAWBFBPFR-GUDVDZBRSA-N 429.477 1.222 0 1 IDAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C 95688503 XCHGKOIROWQQCM-GCKMJXCFSA-N 448.564 1.539 0 1 IDAF O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@H]1CO)c1ccccc1 95904923 RSNQCSQMOYJCBD-VABKMULXSA-N 435.524 1.840 0 1 IDAF COC(=O)c1cc(/C=C/C(C)(C)O)c(O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(CC=C(C)C)c1 238759862 MIMUMYOVNAMOBO-AEFSPHBISA-N 436.501 1.584 0 1 IDAF O=C(O)Cn1cc(I)c(-c2nc3c(C(=O)O)cc(F)cc3[nH]2)n1 587184924 GTFXZPKFPHBFQN-UHFFFAOYSA-N 430.133 1.953 0 1 IDAF C[C@@H]1CC[C@@H]2[C@H](C1)S[C@@H]1N[C@H](Cn3nc(C(=O)O)c4ccccc4c3=O)NC(=O)[C@@H]12 618012748 VNOANRGLWVPONH-CEXJDODHSA-N 428.514 1.634 0 1 IDAF [C-]#[N+]c1ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)cc1F 1772621735 SBNBHZFUAUBLGK-PXNSSMCTSA-N 448.462 1.574 0 1 IDAF COc1ccc(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)cc1 1857766483 TUQISOXZEWPWAS-UHFFFAOYSA-N 429.498 1.588 0 1 IDAF CCCC(=O)c1c(C)cc2cc(OC)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2c1O 2356356180 KECAUDIZBHZVFZ-ZVTWKCCJSA-N 436.457 1.024 0 1 IDAF Cc1cc(C)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4cccs4)[C@H]32)c1 2356824044 GRKPVZWTPSLXBV-ZWJWXYIHSA-N 431.583 1.855 0 1 IDAF O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 4340509 PYGPPZHEBFRENN-UHFFFAOYSA-N 440.529 1.626 0 3 IDAF CC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1 263590466 JNJGXWLGENPARX-HXUWFJFHSA-N 436.555 1.956 0 3 IDAF N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O 13599996 CRXVFHGVQJYDBU-OYSTVDSJSA-N 445.516 1.150 0 1 IDAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O 64532253 CCVBKVXTZSDRHL-AMMZPXFLSA-N 426.491 1.455 0 1 IDAF COCC(=O)N1CC2(C1)CN(Cc1ccccn1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95868760 BNNXPXJTAUAJPX-FQEVSTJZSA-N 436.512 1.847 0 1 IDAF O=C(NCC(F)(F)F)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CCC(F)(F)F 95869252 HEJQUAMFHNTPGN-ZNIXKSQXSA-N 427.345 1.443 0 1 IDAF COc1ccc(OC)c([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c1 100280050 GLUXFHFEMWNEGO-UXHICEINSA-N 442.468 1.581 0 1 IDAF CS(=O)(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@@H]2CCC(=O)N2)c1 103239963 BZCHYPMZULUXMU-INIZCTEOSA-N 440.518 1.699 0 1 IDAF CCNc1nc(-c2ccc(NC[C@H](C)O)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 115626255 DXRGTJCDCCMBGR-LBPRGKRZSA-N 431.518 1.624 0 1 IDAF CC/C=C\CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 136567939 OUMRXXRKHIERIV-OBTKVKAUSA-N 430.450 1.442 0 1 IDAF C[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)CO 299885327 VHOJSBZGBODBOL-SCWSEQNSSA-N 428.485 1.341 0 1 IDAF NCCN=c1nc(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)[nH]c(N2CCOCC2)n1 653825225 FGTTVXVSRWEJAC-UHFFFAOYSA-N 431.504 1.788 0 1 IDAF C[C@@]1(c2cccc(NS(C)(=O)=O)c2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857592027 VRFILGDMYYXHCP-IBGZPJMESA-N 437.424 1.986 0 1 IDAF C[C@@H]1COCCN1c1nc(-c2c[nH]c(=N)cc2C(F)(F)F)nc(N2CCOC[C@H]2C)n1 1857601089 MWOTYENQWQSOQV-VXGBXAGGSA-N 439.442 1.815 0 1 IDAF CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1CO)C1CCCCCC1 2356876336 ZJQFNRKCHMXBQG-MLNNCEHLSA-N 442.641 1.904 0 1 IDAF COCCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H](CO)O1 61926007 LPTZRMCHRDHYJU-DLBZAZTESA-N 432.912 1.930 0 3 IDAF CS(=O)(=O)Nc1cc2cc(C(=O)O)nc(C(=O)c3ccc4c(c3)OCO4)c2cc1O 13490174 VYTMVLBKQAJVGF-UHFFFAOYSA-N 430.394 1.970 0 1 IDAF CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CO[C@@H]3[C@@H](OCc4ccccc4)CO[C@@H]32)cc1 36363522 UALBCBZFDMCMRK-PLACYPQZSA-N 432.498 1.675 0 1 IDAF biogenic COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(N)c3)CC2)c(F)c1 36382544 NZIGHJSJPVTZFS-UHFFFAOYSA-N 447.485 1.251 0 1 IDAF CN(CCOc1ccc(S(N)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 40639792 INNONSBDOJLZID-UHFFFAOYSA-N 427.548 1.259 0 1 IDAF CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCOCC3)[C@H](O)CC[C@@H]2[C@]1(C)CO 43553863 LWDCWJXHHVOKLI-UMAOWIGISA-N 440.581 1.926 0 1 IDAF biogenic O[C@@H]1[C@@H](COc2ccccc2Cl)O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O 49792912 PTJYRQWMLNHQJP-SEYPNCJNSA-N 447.879 1.379 0 1 IDAF N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 58541862 JEQZLTRYTKQZEH-ROUUACIJSA-N 442.903 1.482 0 1 IDAF CC(=O)OCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1 82196353 WCKZBRLKGZGWOT-UHFFFAOYSA-N 428.411 1.933 0 1 IDAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCO)c1 82209603 URRLDINJWVVFNC-ICSRJNTNSA-N 434.533 1.992 0 1 IDAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@H]1CO2 95888006 NSCZWYSKYSQQRQ-HQRMLTQVSA-N 445.516 1.568 0 1 IDAF CP(C)(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772577248 GQTMDDCLPUCMOL-HNNXBMFYSA-N 444.480 1.327 0 1 IDAF O=c1c2nnnn2c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1C1CCCC1 1857588093 VVYBWCOSZNOIBW-UHFFFAOYSA-N 433.476 1.925 0 1 IDAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@]3(C)[C@H]([C@H](C)O)O[C@@](C)([C@H]2O)[C@@H]3O)c1C 2356421187 BSRDUXPTQGXEQN-CGLDHUGBSA-N 434.485 1.500 0 1 IDAF CSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)O 8790032 DDDLLUYLHYJMDV-BTRQGYIVSA-N 435.590 1.802 0 3 IDAF biogenic OC[C@H]1O[C@@H](n2cnc3c(NC[C@H]4CCCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 13649559 UXTNOAZIQFOQSU-XTSRKLGDSA-N 425.489 1.360 0 1 IDAF O=C1c2cscc2S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 25986460 XUZIVQZWLVBRGU-UHFFFAOYSA-N 441.966 1.938 0 1 IDAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C[C@@H](O)C[C@H](N)CC(C)C)C(C)C 29231431 RCZVWNRAXBXPPY-XAPVIXHLSA-N 449.592 1.542 0 1 IDAF CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3cccc(OC(F)(F)F)c3)CN21 35442253 BLLOXRAHWFWNCO-JZXOWHBKSA-N 442.482 1.921 0 1 IDAF biogenic OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(C4CCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45336113 JHOYDOIEDNFLJW-FTWQHDNSSA-N 440.949 1.955 0 1 IDAF CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCC(C)(C)N(C)C)cs1 82071262 WQBCWOUSUIUHKG-CQSZACIVSA-N 430.596 1.514 0 1 IDAF CO[C@H]1[C@@H]2[C@@](C)([C@H](O)CC=C(C)C)OC[C@@]2(O)CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)C 95586484 XNNPTYCPWACBKC-YGNPUIHWSA-N 442.553 1.253 0 1 IDAF Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1 95675704 LEDFMEUSPBTDMF-KSZLIROESA-N 431.493 1.465 0 1 IDAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CC2)O1)NCc1ccccc1Cl 95887131 WLNIOOYIEOTSJB-QGZVKYPTSA-N 436.936 1.892 0 1 IDAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO)c1cccc(F)c1 95905259 UELYGSFVHXTZRB-DFQSSKMNSA-N 436.505 1.833 0 1 IDAF COCc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@H](CO)O2)nn1 95907214 HLTFJJYVJJZGHO-BXWFABGCSA-N 433.465 1.274 0 1 IDAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CC(=O)O)C(=O)O 144355167 SZJWWBVFVRUWES-YGRLFVJLSA-N 431.401 1.006 0 1 IDAF Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N1CCOCC1 169701802 SHOMNZXYTSEXTE-UHFFFAOYSA-N 449.475 1.346 0 1 IDAF COc1cc2[nH]c(=O)n(CC(N)=O)c2cc1NS(=O)(=O)c1cccc(Cl)c1Cl 299840703 YUZGLBMXNPELSU-UHFFFAOYSA-N 445.284 1.931 0 1 IDAF CCOC(=O)Cn1c(C)cc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1C 963218507 IGZGNNFMPZGXTD-ABSDTBQOSA-N 425.489 1.238 0 1 IDAF CCN1C[C@@]2(C)CC[C@H](OC)[C@@]34[C@H]2C[C@@]2(OCO[C@]25C[C@H](OC)[C@H]2C[C@@]3(O)[C@H]5[C@H]2OC)[C@@H]14 2356702530 IHKHAWFZFAIWRL-CXKFAXFMSA-N 449.588 1.808 0 1 IDAF C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)c(F)c1)c1ccc2c(c1)NC(=O)CO2 13489427 QSGZFIAIMITZHA-SNVBAGLBSA-N 428.424 1.440 0 1 IDAF CC(C)[C@H](NC(=O)Cn1c(-c2cccs2)ncc(NC=O)c1=O)C(=O)C(F)(F)F 13516097 YBEHUPABZXNTEU-ZDUSSCGKSA-N 430.408 1.812 0 1 IDAF COc1ccccc1OC[C@H](O)CNCC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1 27104407 LXDCNDLUKHSICP-CRAIPNDOSA-N 440.500 1.523 0 1 IDAF COc1nc(C(C)(C)NC(=O)c2nnc(C)o2)nc(C(=O)NCc2ccc(F)cc2)c1O 73200479 SXHFPENACOCWEO-UHFFFAOYSA-N 444.423 1.616 0 1 IDAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O 85966991 KIWXLHWYSZKGIL-OGSWCDHWSA-N 430.409 1.422 0 1 IDAF biogenic C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)[C@H]2N1CC1CCOCC1 95880762 SGCBRRVTICWEAC-GOZPSUGXSA-N 441.572 1.798 0 1 IDAF O=C1N=c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2=C1NNc1ccccc1C(=O)O 200777524 MKPZUKFILDVINK-UHFFFAOYSA-N 448.866 1.853 0 1 IDAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccnc2[nH]1 587046060 UNWUZWBBAPNQFP-MBGYTDRXSA-N 445.593 1.970 0 1 IDAF CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587354280 APAIPKXHAIDQCY-JZACSSPNSA-N 432.400 1.313 0 1 IDAF Cc1c(Oc2cnc(C(=O)N[C@H](CO)CCC(F)(F)F)cn2)ccc2c1B(O)OC2 1772613461 WVMNGDXALFWNQB-LBPRGKRZSA-N 425.172 1.228 0 1 IDAF Cc1c(C(=O)N2CCC([C@@H](O)C(F)(F)F)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857616635 VKHDUEPMTXIRLG-OAHLLOKOSA-N 425.411 1.940 0 1 IDAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(-n2cccn2)c2cncnc12 95593500 FXXXIMSCVMUAJI-UHFFFAOYSA-N 429.440 1.107 0 1 IDAF CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@H](CO)O2)nn1 95677150 JOZKTRAUEBYZEE-QKLQHJQFSA-N 446.508 1.189 0 1 IDAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO)c1cccc(F)c1 95905256 UELYGSFVHXTZRB-RLLQIKCJSA-N 436.505 1.833 0 1 IDAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CC[C@](F)(CO)C3)c2c1=O 115626653 XEOVKPJDTNKDQU-HSZRJFAPSA-N 439.491 1.743 0 1 IDAF O=C(O)C1=C(Cc2cccnc2)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 145815437 AASGLNXFSZLCEZ-WRWLIDTKSA-N 425.466 1.096 0 1 IDAF O=C(NCC(=O)N1CCCCC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F 169091154 NBOFMLOYCKLJFI-UHFFFAOYSA-N 427.480 1.600 0 1 IDAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC(C)=O)[C@H](C[C@@H]23)[C@@H]14 169372603 ZEBMMHUDQRRILP-JKZFQHEASA-N 449.588 1.448 0 1 IDAF C[C@](O)(C(=O)Nc1nnc(CCSCCc2nnc(N)s2)s1)C(F)(F)F 169697744 WESNFOAAYTYUPX-NSHDSACASA-N 428.487 1.742 0 1 IDAF N=C(N)NCCC[C@H](NC(=O)c1nnc(C(c2ccccc2)c2ccccc2)o1)C(=O)O 299839332 XVLXSGJIEVEISG-INIZCTEOSA-N 436.472 1.696 0 1 IDAF O=S(=O)(c1cc(Br)cc(-c2nc3ncc[nH]c-3n2)c1F)N1CCOCC1 587139670 OTYBBJHZKAXJAV-UHFFFAOYSA-N 442.270 1.894 0 1 IDAF N[C@@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587220920 OOQACRYUHRAIAF-GOEBONIOSA-N 438.440 1.098 0 1 IDAF COc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)CC1 1857538497 IRCBUPUOHFGCJQ-DVECYGJZSA-N 438.528 1.645 0 1 IDAF CCCCC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)OC(CO)CO)[C@H](O)C[C@H]1O 2356340327 MCKWHVMNQVXLMH-GLOJMNGXSA-N 428.566 1.855 0 1 IDAF O=C(Cc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(CN3CCOCC3)on2)CC[C@@H]1O 2356769213 YNFGSUVWWWMYIM-BVSLBCMMSA-N 429.517 1.317 0 1 IDAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(O)cc2)OCc2cnnn2CCCC1=O 95699167 QPXXSBPXMIWUTR-FGSXEWAUSA-N 445.564 1.640 0 3 IDAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCN)OCO3 833264 VWDMDZKNACPQQN-HSZRJFAPSA-N 435.436 1.310 0 1 IDAF CCCCCNC(=O)[C@H](Cc1ccc(OS(C)(=O)=O)cc1)NC(=O)CCC(=O)O 13472220 GJMOABKNHLHUCI-INIZCTEOSA-N 428.507 1.224 0 1 IDAF OC[C@H]1O[C@@H](n2c(N3CCCC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13607491 DUACVZOIDOBZNS-WVSUBDOOSA-N 443.529 1.330 0 1 IDAF COc1cc(CCOc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)ccc1NC(=O)C(=O)O 14980330 WRJYYNLHGHGXDL-UHFFFAOYSA-N 443.364 1.850 0 1 IDAF O=C1N[C@@H](Cc2ccc(F)cc2)C(=O)N2CC[C@@H](NC(=O)[C@H](O)c3ccccc3)C[C@@H]12 25197143 HMAQUFPJQWHHKB-FUMNGEBKSA-N 425.460 1.076 0 1 IDAF biogenic O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 25982206 LDSKIEVSPOEGTE-UHFFFAOYSA-N 435.937 1.877 0 1 IDAF CN(C)C(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C 40429460 YFIBTPCBIAMZLW-GOSISDBHSA-N 431.537 1.196 0 1 IDAF Cc1ccc(S(=O)(=O)C[C@@H](C2C(N)=NN=C2N)S(=O)(=O)c2ccc(C)cc2)cc1 53133452 XDDDRUHNVUIXTC-INIZCTEOSA-N 434.543 1.179 0 1 IDAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ncc[nH]1 96902094 PFUVPVAVWLKTQT-VXKWHMMOSA-N 447.539 1.872 0 1 IDAF in-vivo CC(C)c1cc(-c2nnc(O)n2-c2ccc(N(C)C)c(S(N)(=O)=O)c2)c(O)cc1O 115807233 AWQYCRPWIHHGII-UHFFFAOYSA-N 433.490 1.888 0 1 IDAF Cn1c(O[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc(-c2ccncn2)cc1=O 146517975 QXIKEWKKRZMKMZ-HNNXBMFYSA-N 427.486 1.469 0 1 IDAF N[C@@H](CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12)[C@@H]1CC=CCC1 169347147 FXKWLFHPGVRTKL-HRWHDRTOSA-N 442.541 1.436 0 1 IDAF Cc1cc(=O)oc2cc(NC(=O)Cn3ncc(N4CCNCC4)c(Cl)c3=O)ccc12 1772577599 MLOGOWXUPSLHCY-UHFFFAOYSA-N 429.864 1.360 0 1 IDAF Cc1cc(C)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccs4)[C@@H]32)c1 2356824043 GRKPVZWTPSLXBV-ZSXDVEMLSA-N 431.583 1.855 0 1 IDAF CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)(O)O 3794406 WKAFHMQHWQPVLN-BZSNNMDCSA-N 443.481 1.387 0 1 IDAF CSCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15958012 YFYYUMMMSAYHTR-QZTJIDSGSA-N 441.509 1.796 0 1 IDAF biogenic CCCN[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 28004095 DULOCGCCMRABHS-RWQYCXNXSA-N 448.516 1.049 0 1 IDAF O=C(OC[C@H](NC[C@H]1NC(=O)[C@H](O)[C@@H]1O)c1ccccc1)c1ccc(Br)cc1 40918911 LPEBKSIPCCGPPX-XMTFNYHQSA-N 449.301 1.157 0 1 IDAF Nc1nc2sc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 42890550 SPLMCWYQFZQLIA-AWEZNQCLSA-N 444.469 1.400 0 1 IDAF OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(F)nc32)[C@H](O)[C@@H]1O 48998801 GGRTVQQANDNMAO-WVSUBDOOSA-N 425.420 1.342 0 1 IDAF CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OC[C@@H]2CCCN2C)cs1 82071273 IMCLWPHFMMSZED-DZGCQCFKSA-N 428.580 1.268 0 1 IDAF COCCNc1ncc(C(=O)N2CCOCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143600 MWFWYSJDFRTEDK-UHFFFAOYSA-N 432.477 1.700 0 1 IDAF CCCCCCNc1nc(SCCC)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 84705890 UMROAKAVEMPNPT-SCFUHWHPSA-N 425.555 1.932 0 1 IDAF O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@H]1CO 95904623 OHZKLWMFKAJXRA-HLIPFELVSA-N 449.504 1.378 0 1 IDAF O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO 95904624 OHZKLWMFKAJXRA-ABSDTBQOSA-N 449.504 1.378 0 1 IDAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc([C@H](O)c3ccccc3)c2)[nH]c1=O 102992773 JAXFDEUXPHRRCK-UIKLGREESA-N 442.519 1.823 0 1 IDAF CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4cnn(C)c4)o3)cc2Cl)CS1(=O)=O 209029305 OGUXXBZPJZTFQL-HNNXBMFYSA-N 441.926 1.657 0 1 IDAF CC(=O)O[C@@H]1C#CC=CC#CC[C@H]2C(=O)N(C(=O)NCCC(=O)NCc3ccccc3)[C@H]12 299806359 GGHARFMQVGYBQD-SJBKTWHCSA-N 433.464 1.128 0 1 IDAF Cc1cn([C@H]2C[C@H](N3C(=O)CS[C@H]3c3ccc4[nH]ccc4c3)[C@@H](CO)O2)c(=O)nc1O 473135793 LBQIXZSUSDXMKG-QXOCSCLMSA-N 442.497 1.661 0 1 IDAF C[C@]1(Cn2cccn2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963667957 QDHNLVPWCISRJB-HFMPRLQTSA-N 434.496 1.912 0 1 IDAF CC(C)n1nnc(-c2cc(O)cc(N=c3nc[nH]n4ccc(CN5CCC(N)CC5)c34)c2)n1 1857593345 CNACSDYVLFCDEW-UHFFFAOYSA-N 448.535 1.758 0 1 IDAF Cc1nc(C)c(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1 1857654458 NMGNSNUSOVFCDS-UHFFFAOYSA-N 434.543 1.653 0 1 IDAF CO[C@@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)[C@H](O)[C@H](O)[C@]1(COC(C)=O)C(CO)=CCC[C@@H]12 2356764005 XIHPRVOVLWHVMX-QRJMZICJSA-N 436.501 1.950 0 1 IDAF O=C(COc1ccccc1)N[C@@H]1CO[C@H]2[C@@H](n3cc(COc4ccccc4)nn3)CO[C@@H]21 2356858908 SPYOWMKOXDSMCD-SKWRMQMOSA-N 436.468 1.760 0 1 IDAF COC(=O)[C@H]1c2cc3c(c(O)c2CC[C@]1(O)CC(C)=O)C(=O)c1c(O)ccc(O)c1C3=O 13367632 XOAAVQINRXWIGE-JPYJTQIMSA-N 440.404 1.492 0 1 IDAF biogenic CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@H](=O)O 13733567 PVTPKXMAKXRUSO-OKZBNKHCSA-N 427.482 1.676 0 1 IDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4c5ccccc5-c5ccccc54)ncnc32)[C@@H](O)[C@@H]1O 26651763 CCBDZINEVBVRPC-YLTWVVNKSA-N 431.452 1.620 0 1 IDAF CCCO[P@](=O)(N[C@H](C)C(=O)OC)OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 28226751 GBEFLIFBOXKLBC-FNZVLFJYSA-N 431.382 1.001 0 1 IDAF CCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O 38731642 MORVXKHVGBWREP-UFHDJZAFSA-N 428.434 1.385 0 1 IDAF N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 39805931 YRXXUYPYPHRJPB-WIYYLYMNSA-N 447.495 1.447 0 1 IDAF biogenic O=C(Cc1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1 95796449 WYNVVLFFXKOHGG-FYYLOGMGSA-N 428.492 1.901 0 1 IDAF COc1cccc(CNC(=O)[C@H]2[C@H]3c4cccc(=O)n4C[C@@H]([C@@H]2CO)N3C(=O)C2CC2)c1 95879226 HHBBZWANORDDKP-HVJHZFLKSA-N 437.496 1.074 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(C)=O)[C@@H](C(=O)NCCc2ccccc2)[C@@H]1CO 95881418 RRBVHMKLQNNYPB-GKHPOEOTSA-N 435.524 1.750 0 1 IDAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(-n5ccnc5)cn4)nc23)N1 205051737 LBVUHDCOQZMYRQ-CHHVJCJISA-N 442.443 1.808 0 1 IDAF CC[C@@]12C[C@@H]3CN4CC[C@]5(c6ccccc6N(C)[C@@H]5[C@@](C(=O)OC)(O3)[C@@H]1OC(C)=O)[C@H]42 238743227 PANUOOHRXJWULJ-PIGWULSJSA-N 426.513 1.873 0 1 IDAF CN(C)c1cccc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1 1857596743 ITXPYFKTTDNLPN-MSOLQXFVSA-N 446.552 1.626 0 1 IDAF CN(C)c1ccc(C(=O)NC[C@@H]2O[C@H](CO)[C@H](O)[C@H]2N2CCc3ccccc3C2)cc1 2356361269 XPUGZFPCVOETRJ-BJESRGMDSA-N 425.529 1.030 0 1 IDAF COc1ccc(-c2coc3cc(O[C@@H]4C[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)cc1 2356594449 AHVGRDMMMLZUJT-HFTYTCDZSA-N 444.436 1.017 0 1 IDAF Cc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1 206489947 KZFMRRJCWDLBTQ-UHFFFAOYSA-N 428.514 1.057 0 3 IDAF O=C(NCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=O)[nH]c2c1 28642552 GYYNBVIENAMYLL-UHFFFAOYSA-N 442.903 1.454 0 1 IDAF O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](c2ccccc2)C[C@H]1O 40510597 XNKURTYISKMSJH-GMTAPVOTSA-N 434.167 1.221 0 1 IDAF CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(C)C 82235458 KUUKXRLIFDYDBK-PMACEKPBSA-N 430.549 1.579 0 1 IDAF O=C1C[C@@H](c2ccccc2Br)C(=O)N1CN1CCN(c2ncccn2)CC1 84731879 DUFAGQBBOMUZEX-HNNXBMFYSA-N 430.306 1.861 0 1 IDAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc3c(c2)OCO3)O1)N1CCCCC1 95887171 TYHBJRPCTKOJBR-FAKFISEUSA-N 446.544 1.927 0 1 IDAF COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)c4cnccn4)[C@@H](CO)O3)nn2)cc1 95906851 MSNUEHBAXXDRLU-WAOWUJCRSA-N 438.488 1.472 0 1 IDAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](OS(=O)(=O)O)C2=O 95914725 NEFAJGBCGHGZRI-ZWKOTPCHSA-N 426.399 1.922 0 1 IDAF biogenic,in-vitro CN(C)CCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(Cl)cc21 101740225 POLVXHOAVDOFQQ-IIRVMKKASA-N 441.940 1.810 0 1 IDAF NC(N)=Nc1nc(-c2cccc(N3CCN(CCO)CC3)c2)c2cc(Cl)ccc2n1 167254199 KSIUWZHGKSKREE-UHFFFAOYSA-N 425.924 1.969 0 1 IDAF CCc1c(N)ncnc1N1CCC(N)(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CC1 219317477 OGZMWIPILJMRDJ-KRWDZBQOSA-N 432.956 1.812 0 1 IDAF N[C@@](CO)(CCc1ccc(-c2cn(-c3ccc(F)cc3)nn2)cc1)COP(=O)(O)O 299837031 PAQCIOUCGIZYSB-LJQANCHMSA-N 436.380 1.805 0 1 IDAF Cc1ccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3C[C@]2(C)C(F)(F)F)cn1 1772629093 KZQPTROOFWGLSN-AUSJPIAWSA-N 449.433 1.948 0 1 IDAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@@H](O)[C@H]2O1 2356751477 ILPWROZSELRZSX-GJSASXELSA-N 432.439 1.234 0 1 IDAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(F)cc1 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430.879 1.973 0 1 IDAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C1 6577523 UGRKKSWIDPTKJP-LJQANCHMSA-N 445.589 1.786 0 3 IDAF CC(C)(C)OC(=O)NCC(=O)N[C@H]1CC=CC[C@@H]1NC(=O)CNC(=O)OC(C)(C)C 5714130 GPTOSRIQHNHSKW-KBPBESRZSA-N 426.514 1.355 0 1 IDAF COc1cc(OC)c2c(=O)cc(-c3ccc(O[C@@H]4OC[C@](O)(CO)[C@@H]4O)c(O)c3)oc2c1 15052357 DHRIZUTVXJEWCC-BHIFYINESA-N 446.408 1.002 0 1 IDAF biogenic CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C 59201454 POKZVJVCUGVHME-NASSWSRMSA-N 428.577 1.920 0 1 IDAF CC(=O)N1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1 95880218 JMRFDIRRGPDTQP-VXSCBNMQSA-N 439.487 1.691 0 1 IDAF O=C(O)c1cccnc1SCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586968466 OUPNGLPZKBZOPW-UHFFFAOYSA-N 434.499 1.969 0 1 IDAF O=C(O)C1=C2CC[C@H](C(=O)O)N2C(=O)C[C@]12c1c(Cl)ccc3c1CCN2[C@@H]3C(=O)O 962565501 AGKGYDXOKKNXCU-QROBEVECSA-N 432.816 1.351 0 1 IDAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)CCc2ncccc21 1772574786 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CBWPMMFEOJLIPC-UHFFFAOYSA-N 446.367 1.234 0 1 IDAF biogenic COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)cc3c(=O)c2O)cc1 14757250 ICWFJNMXUFYHBV-CWBPMFKJSA-N 446.408 1.086 0 1 IDAF endogenous,in-man CN(CCOc1ccccc1)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 26272031 FEJYIVNEBRKFED-UHFFFAOYSA-N 426.560 1.966 0 1 IDAF COC(=O)C[C@H](C(=O)O)N1CCC(Nc2nc(-c3ccc(C(=N)N)cc3)cs2)CC1 27080789 OZAJBBZJZBUQOI-MRXNPFEDSA-N 431.518 1.987 0 1 IDAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(N)=O)ccc(F)c12 32086622 UOJRJWHMPXSUHY-CYBMUJFWSA-N 436.443 1.962 0 1 IDAF CC(=O)Oc1ccccc1C(=O)OCOC(=O)CCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-] 43075412 AMEMHUSEEPYVCA-ZDUSSCGKSA-N 444.349 1.615 0 1 IDAF COc1ccc2nc(C)cc(NC(=O)CN3C[C@H](CN4CCN(C)CC4)OC3=O)c2c1 72119008 SDSXXYDALWJVHZ-KRWDZBQOSA-N 427.505 1.559 0 1 IDAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1 95889506 HOWCPYZGABXTMR-MZMPZRCHSA-N 444.513 1.912 0 1 IDAF 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Cc1ncc(Nc2ccc(I)cc2F)c(C(=O)NC[C@H](O)CO)n1 169337222 OGVOOJOLLOWNCI-JTQLQIEISA-N 446.220 1.355 0 1 IDAF CC(=O)OCCNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12 169352016 XYTRSOQFDCSKJO-UHFFFAOYSA-N 432.383 1.817 0 1 IDAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 299875023 CINHYFMPWBBJML-ZBFHGGJFSA-N 442.520 1.442 0 1 IDAF COC(=O)C1=C(CN2CCOCC2)NC(c2nccn2C)=N[C@]1(C)c1ccc(F)cc1 1857566585 PEWWPRUTRIYRBL-JOCHJYFZSA-N 427.480 1.584 0 1 IDAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(Cc3ccccc3)CC2)C1=O 1857772229 AARLSAHQVGPBSH-QPPBQGQZSA-N 440.519 1.771 0 1 IDAF CO[C@@H]1C=C(CO)[C@@H]2C1=C(COC(=O)CC(C)C)[C@@](O)(OC)O[C@@H]2OC(=O)CC(C)C 2356634614 IMRTUFADCJFUJY-ZKMOHVOUSA-N 442.505 1.674 0 1 IDAF Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O 786787 LYRMOZCBCAKKFO-RTWAWAEBSA-N 444.576 1.887 0 1 IDAF CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C 13557402 URLODFDTHZGOLV-UFYCRDLUSA-N 449.548 1.464 0 1 IDAF COc1ccccc1CN1C(=O)C[C@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12 14976649 MGAOEUROKBHMFA-OAQYLSRUSA-N 428.828 1.977 0 1 IDAF Cc1nc2c(c(C)c1CCC(=O)N1CCC(N3CCCCC3)CC1)c(=O)n(C)c(=O)n2C 20283946 BGGGXAZTQUWBSG-UHFFFAOYSA-N 441.576 1.659 0 1 IDAF Cc1ccc(-c2ccc(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1 40919054 AVJHHZKCFDWAHM-GLJUWKHASA-N 437.493 1.078 0 1 IDAF COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@H](CO)NC3=N1 66112591 RHXILCUJBMIAJK-RQYMNKHTSA-N 447.491 1.680 0 1 IDAF O=S(=O)(CCc1cnccn1)Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1 84670314 YRXHHDKZFCWSQP-UHFFFAOYSA-N 426.502 1.323 0 1 IDAF CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2C(=O)N(CC)CCO3)cc1 142193255 NOPWTTHKAYNSLR-UHFFFAOYSA-N 440.504 1.976 0 1 IDAF CCCCN1C(=O)NC(=O)[C@@H](N(Cc2ccco2)C(=O)CCc2nc(CCC)no2)[C@@H]1N 214239911 OGQCRLCZDXWIDD-RBUKOAKNSA-N 446.508 1.582 0 1 IDAF CCC(CC)O[C@@H]1C=C(C(=O)NOCc2ccccc2)C[C@H](NC(=N)N)[C@H]1NC(C)=O 299837343 OJIYHXVOKHBHJY-XUVXKRRUSA-N 431.537 1.495 0 1 IDAF Cc1nsc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3c(OCC4COC4)cccn3[nH]2)n1 1911572802 RYPQDXHJYSMRJB-SCAQPMJSSA-N 427.534 1.663 0 1 IDAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3F)C2)C(=O)N1Cc1ccccc1F 2356291519 WYZGIZDMVLJYCU-PXNSSMCTSA-N 427.451 1.523 0 1 IDAF C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@@H]2[C@H]1O 2356316106 DERGAPNGLWHSKS-LJAKAVKASA-N 449.636 1.789 0 1 IDAF CC(=O)OC[C@H](C)CCCCc1cc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)c(C)c(=O)o1 2356323406 BUZRENAZMZDBDP-YHOCWWQGSA-N 428.478 1.067 0 1 IDAF O=C(NCc1ccccc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@H]12 2356822036 FRKDWOHCAJRDCN-LFDJNIOPSA-N 431.945 1.830 0 1 IDAF O=C(CNC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1)OCc1ccccc1 15935427 YIHBTELFDOAZRI-UHFFFAOYSA-N 447.495 1.845 0 3 IDAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)c1ccccc1 61946410 KNHKBBCFGVHHOP-WAOWUJCRSA-N 443.548 1.575 0 3 IDAF CN1C(=O)[C@@](O)(Cc2ccccc2O)N(C)C(=O)[C@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12 14765796 XNRUYCJWMXPFHD-VGSWGCGISA-N 438.440 1.555 0 1 IDAF biogenic O=C(NCCN1CCOCC1)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O 35933729 PFSBXHMOTJFBIE-UHFFFAOYSA-N 426.448 1.421 0 1 IDAF CC[S@@](=O)CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O 45339949 ZKOHKGVMFGEAED-LJAQVGFWSA-N 432.527 1.949 0 1 IDAF CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCO)C(=O)c1ccccc1 82210973 AIEMHQQMMSOUIU-RTWAWAEBSA-N 445.560 1.434 0 1 IDAF CCSc1nc(N[C@@H](C)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 84710695 UXRKHJAALIIKCM-KFAHYOAQSA-N 431.518 1.723 0 1 IDAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNC(=O)Cc2ccccn2)O[C@H]1CO 95907785 AOZMTWDNWAPOQA-QFUCXCTJSA-N 442.516 1.869 0 1 IDAF N[C@H](C(=O)N1C[C@@H](F)[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1 253681924 AIYXNQFHSNZHDN-JYTKFJRWSA-N 437.459 1.648 0 1 IDAF COC(=O)c1ccnc2nc(-c3c(I)c(C(=O)O)nn3C)[nH]c12 587181582 WAZPPBWCEAVKIK-UHFFFAOYSA-N 427.158 1.448 0 1 IDAF CNc1nc(-c2nc3cnc(N4CCOCC4)cc3n2C[C@H]2CCCO2)cn2c(C)nnc12 1772598380 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CN(C)c1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4ccccc4)[C@@H]32)cc1 2356831279 JNTXAUCTHWLVEB-HGJUEJDCSA-N 440.569 1.242 0 1 IDAF O=C1Nc2ccccc2-n2nnnc2[C@@H]1N1CCN(c2ccc(C(F)(F)F)cn2)CC1 95603460 DQBDIXQEDDLONI-INIZCTEOSA-N 430.394 1.892 0 3 IDAF Cc1c(NC(=O)N[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c(=O)n(-c2ccccc2)n1C 13147493 YRFMEBFPGYEBAL-HITLURFISA-N 435.484 1.759 0 1 IDAF COc1ccc([C@H]2c3cc4c(cc3O[C@](O)(CO)[C@H]2C(=O)O)OCO4)c(OC)c1OC 17176757 PCTHWZMPAXEOPM-CSODHUTKSA-N 434.397 1.347 0 1 IDAF O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CCN(C(=O)[C@@H]3CSCN3)C[C@@H]12 25207327 IVAWGPZQQZHTRE-OALUTQOASA-N 440.500 1.760 0 1 IDAF biogenic Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@H]2CO)cc1 95905669 GWKFRHXVKPHPFG-TYPHKJRUSA-N 447.557 1.326 0 1 IDAF O=C(NC1CCCCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO 95906542 KKBLAIOWBJRVEJ-DFQSSKMNSA-N 439.578 1.895 0 1 IDAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142850158 OHJASJJMGQDYNR-FHZAEYJHSA-N 438.362 1.795 0 1 IDAF NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)nc2)[C@@H]2C=C[C@H]1C21CC1 168454956 AURVGAODLFSDJC-NOXHYTERSA-N 433.306 1.603 0 1 IDAF COC(=O)C1=C(C(=O)OC)[C@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](CO)NC3=N1 169334601 RHXILCUJBMIAJK-LMNXFLSBSA-N 447.491 1.680 0 1 IDAF O=C(NC1CCCCC1)NS(=O)(=O)N1CCC(CCNC(=O)c2cscn2)CC1 169340750 BPSQDIFDFOVWSD-UHFFFAOYSA-N 443.595 1.852 0 1 IDAF COc1ccccc1CNC(=O)CCCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 618006804 FNWAZPVNBMASGT-UHFFFAOYSA-N 431.514 1.955 0 1 IDAF O=C(CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@@H]1C(F)(F)F)c1ccccn1 1772589729 OFSQULAWYDEHKK-HEHGZKQESA-N 435.406 1.640 0 1 IDAF CC(=O)N1CCC(N2CC3(CN(C(=O)c4ccccc4F)C[C@H]4COCCN43)C2)CC1 2356289749 YVFOANPOCGRCJV-IBGZPJMESA-N 430.524 1.048 0 1 IDAF CN(Cc1ccccc1)Cc1cn(C[C@@H]2C[C@H]3CCN2C[C@@H]3C(=O)N2CCOCC2)nn1 2356391894 HMSVBHSYNVRDRR-PUHATCMVSA-N 438.576 1.479 0 1 IDAF COc1ccccc1N1CCN(C[C@H]2CN=C3Nc4ccccc4S(=O)(=O)N32)CC1 13780703 TZJPDCMORKSJDF-MRXNPFEDSA-N 427.530 1.672 0 1 IDAF COc1cccc(CN2C(=O)C[C@]3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1 14976655 IJRKCYVJCJRDTH-OAQYLSRUSA-N 428.828 1.977 0 1 IDAF CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN)n(CCCN(C)C)c2n1 28639775 AGEIWONBDYYJIU-UHFFFAOYSA-N 436.630 1.490 0 1 IDAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)NC[C@H]1C 95693510 ORFROPTWDCALKP-STXHMFSFSA-N 427.505 1.823 0 1 IDAF O=C(Cc1cccnc1)N[C@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO 95907093 DZKRMZUNSVPHCK-RJGXRXQPSA-N 435.528 1.921 0 1 IDAF CCOc1ccc(-c2cnn3c(=O)[nH]c(SCc4[nH]c(=O)[nH]c(=O)c4Cl)nc23)cc1 103288822 ONWRFTFILFQDBE-UHFFFAOYSA-N 446.876 1.806 0 1 IDAF O=c1oc2cc(S(=O)(=O)Nc3ncns3)ccc2n1Cc1cccc2c1CNCC2 205454854 SGBRXFSGVCHLHG-UHFFFAOYSA-N 443.510 1.941 0 1 IDAF O[C@H]1CNCCN(c2cccc(-n3ncc4cnc(-c5cncc(C6COC6)c5)cc43)n2)C1 211034224 PFVAOPOASVOPOG-FQEVSTJZSA-N 443.511 1.762 0 1 IDAF CO[C@H]1O[C@@H](c2ccoc2)C[C@]12[C@H](C)[C@H](O)[C@@H](O)[C@@]1(COC(C)=O)C(CO)=CCC[C@H]21 238735011 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BQXPJFPCKYJDQK-BHIFYINESA-N 436.512 1.235 0 1 IDAF COCC(=O)N1CC2(C1)[C@@H](c1ccc(-c3cccc(F)c3)cc1)[C@H](CO)N2C(=O)COC 95796353 GYMYVWYUEUGNPR-REWPJTCUSA-N 442.487 1.653 0 1 IDAF Cc1noc(C)c1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21 95887304 XOXZVIQHUYDNGA-FJIDUMEYSA-N 436.509 1.349 0 1 IDAF Cn1c(CC(=O)N2CCc3c(Br)cccc32)nc(N2CCOCC2)cc1=O 115067618 AQSNIJYAFOANGL-UHFFFAOYSA-N 433.306 1.511 0 1 IDAF COCC(=O)N[C@@H](C)CNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12 115624154 ACMQPCRVJNTRMM-ZDUSSCGKSA-N 440.504 1.181 0 1 IDAF CCOC(=O)[C@H]1C(=O)NC(NC(=O)C(F)(F)F)=N[C@H]1c1ccc(Br)cc1 169353693 AUWYDBINXIIEJZ-ZJUUUORDSA-N 436.184 1.834 0 1 IDAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@@H]1c1ccccc1OCc1nonc1C(N)=O 169715863 VZSIUHVYWPTTCR-RDJZCZTQSA-N 442.428 1.542 0 1 IDAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccco4)CC3)nc2c(F)c1OC 210838673 BMCZWUOSMJSARN-CYBMUJFWSA-N 444.467 1.700 0 1 IDAF CC(C)(c1nc(-n2c(N)nc3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O 221370866 CBHYTLBXAZHCMA-LBPRGKRZSA-N 444.517 1.275 0 1 IDAF CC(C)C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCCCCN 1772604244 NELYNJBBQIDLOY-KRWDZBQOSA-N 428.470 1.915 0 1 IDAF CNC(=O)Cn1nc(OC)c2c(NS(=O)(=O)c3cccc(Cl)c3Cl)ncnc21 1772608748 BUIXDIAOOAYQEM-UHFFFAOYSA-N 445.288 1.689 0 1 IDAF CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(N)=O)CC3)cc2O1 1857578443 TVWUXEGJFJCUJM-UHFFFAOYSA-N 449.515 1.302 0 1 IDAF Cc1cc(C)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccnc4)[C@@H]32)c1 2356851717 QIWKWILNDJPZGS-SWBPCFCJSA-N 426.542 1.188 0 1 IDAF Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C)N2CCN(C(=O)c3ccco3)CC2)cc1 20098298 JROFCZWLFUHOTP-INIZCTEOSA-N 444.517 1.525 0 3 IDAF N=C(N)NCCC[C@@H](NC(=O)OCCCCCn1cnc2c(Cl)ncnc21)C(=O)O 3943064 PBNSWMVXGZXYPI-LLVKDONJSA-N 440.892 1.093 0 1 IDAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCOCCO 4041203 VTYBUWWNXOGNOD-IFMALSPDSA-N 427.501 1.978 0 1 IDAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)c3cnccn3)C2)cc1 4547921 SYNYVGVWDUCGJD-UYAOXDASSA-N 426.517 1.683 0 1 IDAF COc1ccc(OC)c(S(=O)(=O)N2CC[C@@H]3NC(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)c1 25423486 TVXKNZFLNAHKHP-MAUKXSAKSA-N 449.460 1.731 0 1 IDAF biogenic CC(=O)O[C@@H]1C[C@H](O)[C@](O)(CO)[C@]2(C)[C@H](O)C[C@H](C)[C@](C)(C[C@H](O)c3ccoc3)[C@@H]12 85668947 DOMHCLIJRKCLHA-ZLUWNNSXSA-N 426.506 1.152 0 1 IDAF biogenic O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 95905634 MCXZGVOKNRJVDH-UFYCRDLUSA-N 430.480 2.000 0 1 IDAF CC(=O)NS(=O)(=O)[C@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1 96258531 WQDHPFPKNCWHIS-MRXNPFEDSA-N 431.426 1.601 0 1 IDAF Cn1nc(C(=O)N2CCOCC2)c2c1-c1cccc(Br)c1S(=O)(=O)C2 112931407 CEVATHVJOLRWIW-UHFFFAOYSA-N 426.292 1.609 0 1 IDAF C[C@H](O)CNc1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1S(C)(=O)=O 115624662 DFZYWIGGJMQBJG-LBPRGKRZSA-N 443.529 1.766 0 1 IDAF C=c1nns/c1=c1\[nH][nH]c(=O)\c1=C/c1cn(C)c2ccc(OC)c(Br)c12 169719835 FUBWOXITIKWWQW-JFWSSZSXSA-N 432.303 1.343 0 1 IDAF CCN1[C@@H]2[C@@H]3[C@@H](OC(C)=O)[C@H]4[C@@]2([C@@H]2CC[C@@]4(C)[C@H]1O2)[C@@H]1C[C@@H]2[C@@H](OC)C[C@@]3(OC)[C@H]1[C@H]2O 255222335 KCKWLTSMSXSQHY-SXSSEPDDSA-N 447.572 1.810 0 1 IDAF COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4n[nH]cc34)CC2)c1 473115930 VUTDBZFATUOXQL-UHFFFAOYSA-N 437.504 1.926 0 1 IDAF Cc1noc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)nc(O)c4n3)cc2)c1C 584904730 JJZFSJXETRBCPR-UHFFFAOYSA-N 442.461 1.725 0 1 IDAF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCC(C(N)=O)CC3)nc3ccccn3c1=O)O2 587396064 WNGNNEOTLTYBEN-SFHVURJKSA-N 447.495 1.993 0 1 IDAF COC(=O)[C@@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)Cn2nnnc2C)c1 1857767332 JNOLGOLNWRBHCP-IBGZPJMESA-N 438.444 1.761 0 1 IDAF COc1ccc(O[C@@H]2[C@H](CNC(C)=O)O[C@@H](OC)[C@H](O)[C@@H]2OCc2ccccc2)cc1 29477841 GVRPTAVOBUGLIX-BVAFDOMYSA-N 431.485 1.896 0 1 IDAF C[C@H](OCc1ccccc1)[C@H]1NC(=O)[C@H]2CN(C(=O)c3cccc(F)c3)CCN2C1=O 36361719 SURWUEAHRNYSAQ-CWFSZBLJSA-N 425.460 1.582 0 1 IDAF biogenic 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CN=c1ccc(-c2nn(Cc3cn(Cc4ccccc4)nn3)c3nc(=NC)[nH]cc23)c[nH]1 1857643593 SAFQFVHHXNCDOR-UHFFFAOYSA-N 426.488 1.504 0 1 IDAF CN1CCN(CCCNC(=O)c2ccc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3c2)CC1 28639944 ALLIDGGOEDKOOQ-UHFFFAOYSA-N 439.491 1.185 0 1 IDAF O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCF)CC2)C(=O)N1 73200243 BRXGWWVUCIZYMM-UHFFFAOYSA-N 426.448 1.627 0 1 IDAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)C2CCC2)C1 95666460 PURZRKHUMDFKNR-SFHVURJKSA-N 447.557 1.376 0 1 IDAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C 95690212 ORSJUXOXPPDIAU-ZOCZFRKYSA-N 448.564 1.539 0 1 IDAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95860334 YPTDOJABTLFXTA-XFQAVAEZSA-N 447.557 1.927 0 1 IDAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)O)[C@H]2N1S(=O)(=O)c1ccccc1C 95879823 ZPGVUHHMQUCILC-OYKSMBLBSA-N 444.509 1.627 0 1 IDAF O=C(Nc1nccs1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)C1CCCC1 95884625 WZQJIBXYFKEECF-WCZJQEMASA-N 428.514 1.624 0 1 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