smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cccc(C#Cc2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CC5)C[C@@H]34)cc2)c1 95869569 GQKFVVIXGAQVAS-LSQMVHIFSA-N 430.504 2.003 30 1 IEEF C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)OC(C)=O)[C@@H]12 238776534 UVQXRXOCNNIDKR-GWZJGEDASA-N 448.468 2.053 30 1 IEEF CC(C)(CS(=O)(=O)c1ccc(-c2cccc(F)c2F)cc1)C(=O)N[C@H](C#N)CC(N)=O 1857580134 VUYGGYJTEDCXHP-AWEZNQCLSA-N 449.479 2.315 30 1 IEEF CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/CCc1ccccc1)CC(=O)NO 28825757 RTWRPNRMLWESPM-VLBBBODESA-N 448.523 2.396 30 1 IEEF C[C@@](CCn1ccc(-c2ccc(-c3nccs3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O 84587714 FTTVJBWCONWODZ-HXUWFJFHSA-N 447.538 2.338 30 1 IEEF COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1OC 95555574 JZBYJYKJCCEKMS-RTBURBONSA-N 440.544 2.331 30 1 IEEF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95701876 VHFAWLIVIAJBQU-FIKGOQFSSA-N 442.560 2.115 30 1 IEEF CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C#N)CCc2ccccc2)CC1 621428642 SJQPXRZWHRGUBE-GOTSBHOMSA-N 433.556 2.196 30 1 IEEF C=C(COC(C)=O)C(=O)C[C@@H]1CC(=C)[C@@H]2C[C@H](OC(C)=O)[C@]3(CO3)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 2356707041 GTSOTOVVHXPNJT-MXORVIHWSA-N 444.480 2.076 30 1 IEEF C=C(C)[C@@H]1Cc2c(ccc3c2NC(=O)[C@]32C[C@@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@H]4C2(C)C)O1 2356799864 UYNBPQWNZPHIGV-SZBZTVEHSA-N 447.535 2.436 30 1 IEEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)C)C(=O)[C@H](C)CCC[C@](C)(O)[C@@H]2OC(=O)C(C)C 28642811 IDYIWKGLGJZZOR-JLTTZLCZSA-N 438.517 2.360 30 1 IEEF N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@H](CO)N3)cc1 95877683 JAPAYWGLNFDLSX-OPHFCASCSA-N 432.524 2.233 30 1 IEEF CO[C@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)CCCC(=O)N(C)C[C@H]1O2 95898447 QFSKOESEFSVCGT-DZFGPLHGSA-N 429.517 2.214 30 1 IEEF CO[C@@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)CCCC(=O)N(C)C[C@@H]1O2 95898450 QFSKOESEFSVCGT-WMQCIHAUSA-N 429.517 2.214 30 1 IEEF CC(C)n1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21 1857574859 HXJFYDSKJKWFNO-VOTSOKGWSA-N 437.504 2.375 30 1 IEEF C=CCCCCCCCC(=O)N(C)[C@@H](CC[S@](C)=O)C(=O)N[C@H]1CCCCNC1=O 95591217 KLUDSSOBSZABAT-XYSIDCHVSA-N 441.638 2.284 30 1 IEEF CN(C)C[C@H]1CCCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C1 219297549 HSYBJTSDYKJCLC-WCDSQHRASA-N 427.568 2.295 30 1 IEEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@@]1(C)[C@@H]2[C@@]2(CC[C@H]1OC(=O)C(=CC)CO)CO2 2356414609 ZWXSBUDXCXVESV-VCBDZJPLSA-N 448.512 2.091 30 1 IEEF CC(=O)OCC1=C2[C@H](OC(=O)CC=C(C)O)C[C@H](C)C(=O)CC[C@]3(C)O[C@@H]3[C@@H]2OC1=O 2356745935 FPVYXQIHBCMREG-OVASFXTKSA-N 436.457 2.082 30 1 IEEF N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1 66167356 AVLXSCZSESAVBL-UHFFFAOYSA-N 436.537 2.368 30 1 IEEF O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CCCC3)cc1)[C@@H]2CO 95864480 GAOFVJSIDNGGCL-CUYJMHBOSA-N 436.552 2.152 30 1 IEEF CO[C@@H]1CC[C@]2(CC[C@]3(O2)[C@]24CCC[C@](C)(C(=O)OC2)[C@@H]4[C@H](OC(C)=O)C[C@@]32CO2)O1 95913532 FTCUDPODGIHZKH-CGLIZGANSA-N 436.501 2.469 30 1 IEEF biogenic,in-vitro C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 225692353 QWKKSXTZIMZFAW-NOPHNCEQSA-N 449.364 2.213 30 1 IEEF N#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1)C1CC1 1772580712 YMHCSLZTNCXUIU-HNNXBMFYSA-N 448.878 2.151 30 1 IEEF CCC/N=C(/O)c1ccccc1N1CCN(CCCN2C(=O)[C@@H]3CCCN3C2=O)CC1 13861465 ISCJYNJGFIYUPS-FQEVSTJZSA-N 427.549 2.340 30 1 IEEF CN(C)C1=N[C@H]2C(=[N+]([O-])O)c3c(cccc3[N+](=O)[O-])[C@@H]([C@@H]1c1ccccc1)[C@H]2[N+](=O)[O-] 299849217 YXIHAMUQNRMBEW-PCODUJHASA-N 425.401 2.152 30 1 IEEF CC(C)(C)C(=O)OCOC(=O)[C@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C 12503317 NPGNOVNWUSPMDP-YMVWJVHRSA-N 439.578 2.412 30 1 IEEF world O=C(O)c1cc(/C=N/c2ccc(S(=O)(=O)N[C@@H]3N=CCS3)cc2)c2c(c1)COCO2 34759569 MNYLDMABQDFESN-GICSZMDTSA-N 447.494 2.381 30 1 IEEF N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 38415557 SQONZYIXEJJLGV-CYBMUJFWSA-N 442.372 2.199 30 1 IEEF C=CCOc1cccc([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c1 110808818 RHBYURSBFSOWBA-SFTDATJTSA-N 438.480 2.128 30 1 IEEF CCCNc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772641776 WKMZLWVHEDDZNQ-QGZVFWFLSA-N 425.468 2.348 30 1 IEEF CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)[C@H](C)CC)CC2)cc1 28861986 CBEZXYHTYKUDTE-QGZVFWFLSA-N 449.573 2.056 30 1 IEEF CNS(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C 49781440 AGSCTHMUNVWIEG-UHFFFAOYSA-N 448.492 2.228 30 1 IEEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](O)[C@@](C)(O)C[C@H]2C=C(C(=O)O2)[C@@H](OC(C)=O)C1 2356798972 TVJBHYSIIHBGNQ-GJULKKAOSA-N 448.468 2.163 30 1 IEEF N#CCNC(=O)[C@@H](Cc1ccc2occc2c1)NC(=O)c1ccc(N2CCOCC2)cc1 82062253 AOXOGRBKPRIFPY-OAQYLSRUSA-N 432.480 2.250 30 1 IEEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(O)c2)CC[C@@]3(O)[C@H]1C5 95555335 CXONYIWQLLTLGQ-HJUABUFYSA-N 448.519 2.237 30 1 IEEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(N)c2)CC[C@@]3(O)[C@H]1C5 95556820 ANIPKBHQLXNORM-HJUABUFYSA-N 447.535 2.113 30 1 IEEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)O[C@H]2CCOC2)CC1 222074392 FELCLKYUPVMEMA-KRWDZBQOSA-N 438.488 2.356 30 1 IEEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)[C@H]1[C@@](C)([C@@H](OC(C)=O)CC[C@@]1(C)O)[C@H]2OC(C)=O 2356610996 FEXGKPQUFQIACK-ZTYSJGLDSA-N 438.517 2.170 30 1 IEEF CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)[C@@H](S)CC(=O)OC 13731982 RXFIBNVNUQIYSK-WDSOQIARSA-N 433.574 2.465 30 1 IEEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(N2CCC(O)CC2)CC1 219334988 JZOWBKFNAYHEPI-UHFFFAOYSA-N 441.511 2.268 30 1 IEEF CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1 13674649 KLWUGXOQJJWEBZ-UHFFFAOYSA-N 434.539 2.498 30 1 IEEF N#Cc1ccc([C@@H](c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1 40410914 SGRBZPZPWNVVPZ-INIZCTEOSA-N 434.275 2.132 30 1 IEEF CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(N)=O)cc4c5ccccc5nc3-4)nc2C1=O 100980994 ADWRYLUXPAJNIB-UHFFFAOYSA-N 425.404 2.228 30 1 IEEF CCOc1cc([C@H]2c3c(n[nH]c3C)OC(=N)[C@@H]2C#N)ccc1OCCN1CCOCC1 169690833 MRQTXGJATBLEBN-OXQOHEQNSA-N 425.489 2.469 30 1 IEEF C[C@]12CN(C(=O)C3CC3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12 58502133 GCBWXGNQAJQNCP-LPTDTENNSA-N 447.413 2.482 30 1 IEEF CCc1ncnc(-c2cc(F)c(C(=O)N3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1 148351339 KZMQGBUVYQNFQQ-UHFFFAOYSA-N 448.477 2.407 30 1 IEEF CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](O)CO 169630289 IACXMECMZISNLR-DLBZAZTESA-N 428.459 2.298 30 1 IEEF N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCC=CCCN3CCC[C@@H]3C(=O)N2)CC1 1857628679 MCAYUIJQWRSBTG-RBUKOAKNSA-N 442.947 2.343 30 1 IEEF CC[C@H](C[C@@H]1CC2=CC(=O)[C@](C)(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1)OC 2356614780 HVSHYHSSAQMWQE-ZZKPGPIZSA-N 434.485 2.412 30 1 IEEF N#C[C@H](C(=N/N=C(\N)S)/C(=N\NC(N)=S)[C@@H](C#N)c1ccccc1)c1ccccc1 17197163 YHSIOISZLFPZGH-KHFZXMDKSA-N 434.554 2.391 30 1 IEEF Cc1cc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)nn1C 95555895 QONRMJHUJZVDMG-UHFFFAOYSA-N 436.438 2.181 30 1 IEEF N#Cc1cc(F)c2[nH]c(=O)c3cc(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)ccc3c2c1 219293030 MNYYEKIQRSTSFR-IWLLQYOYSA-N 429.455 2.383 30 1 IEEF CC(=O)OC[C@@]12[C@H]3[C@@H](CC[C@@]14CO4)O[C@@H](C1=CC(=O)OC1)C[C@@]3(C)[C@@H](C)C[C@H]2OC(C)=O 2356630614 XWFHCQHFLICJMD-XSVRVAIESA-N 448.512 2.333 30 1 IEEF C=C1[C@H]2C[C@H]3[C@H](O)[C@H](OC(C)=O)C(C)=C([C@H](OC(C)=O)[C@@H](O)[C@]2(C)CC[C@H]1O)C3(C)C 2356635018 PZDKBVVKIPWUKP-GEEUJKFZSA-N 436.545 2.281 30 1 IEEF CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O 8035743 FTLDCABHDXBNSD-BXEDAJGDSA-N 437.533 2.465 30 1 IEEF CO[C@H]1CC[C@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2 95898487 KLTTUROVXNDFDZ-IHPCNDPISA-N 429.517 2.214 30 1 IEEF Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CN3CCC2CC3)c2ccc(C#N)cc2)cc1 1772582091 NGEPOLPMLVNHHR-JOCHJYFZSA-N 438.553 2.272 30 1 IEEF O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1 95869576 PEYWGRPBZXZIPM-ARNLJNQMSA-N 444.535 2.220 30 1 IEEF CN1CCN(c2ncc(C(=O)NCCCCCCC(=O)NO)cn2)[C@@H](c2ccccc2)C1 169699040 KNWTWZNBBOELKZ-HXUWFJFHSA-N 440.548 2.155 30 1 IEEF COc1cc(O)c2c(c1C(=O)NCc1cccs1)OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@]12C 169723314 ZBSVXVHEJFDRBW-KSFYIVLOSA-N 441.461 2.283 30 1 IEEF COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)[C@@H](C)N)C4)c3c2)cc1C#N 1857571832 SMEKVAPKVDFUPI-KDOFPFPSSA-N 431.500 2.322 30 1 IEEF C=C1C(=O)[C@]23[C@@H](O)[C@@H]1[C@H](O)C[C@H]2[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3OC(C)=O 2356399729 FVOCMTWTYAFHJT-GQSWJUDSSA-N 434.529 2.179 30 1 IEEF O=C1Nc2ccc(Br)cc2/C1=N/N1C(=O)C(=O)N(C2CCCCC2)C1=S 6041455 FHQBNVOBEHKWDQ-UHFFFAOYSA-N 435.303 2.394 30 1 IEEF N#Cc1c2n(c3c(N4CCN(S(=O)(=O)Cc5ccccc5)CC4)ncnc13)CCCC2 13559624 IOSFUQKPGNNSCC-UHFFFAOYSA-N 436.541 2.291 30 1 IEEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)C 95709202 FISLKFJVTNPNBH-GSHUGGBRSA-N 425.504 2.402 30 1 IEEF C#CCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)c1ccc(CC)cc1 96174888 GSVSNSLLACYRSK-NRFANRHFSA-N 440.521 2.192 30 1 IEEF N#C[C@H](Cc1ccc([C@@H]2CCCN([C@@H]3CCOC3)C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219322667 PLDLYKGVWLEKJA-PDHRJTCOSA-N 440.563 2.485 30 1 IEEF CC(=O)OCC1=C[C@H](O)[C@]2([C@H](O)C=C(C)C=CC=C(C)CC[C@H]3OC3(C)C)O[C@H]2C1=O 2356678841 VPTYXVWXRRWDJT-PRIYHUNESA-N 432.513 2.324 30 1 IEEF C=C1C(=O)[C@]23C[C@H]1C[C@H]1O[C@]12[C@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)CC(C)(C)[C@H]1[C@@H](O)C3 169664133 YIWYAZOZBLFDOV-RBBAGYTJSA-N 432.513 2.340 30 1 IEEF CC(C)=CC(=O)NC1=C(C(C)=Nc2ccccc2N(C)C=O)C(=O)[C@]2(C)[C@@H]3O[C@@H]3[C@@H](C)N12 2356797627 OEGMHUGOVUBCAS-JPQHHOBXSA-N 436.512 2.479 30 1 IEEF CC(C)C[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 27625063 JJZVSKBNMAQIIF-WDSOQIARSA-N 433.549 2.357 30 1 IEEF O=S(=O)(/N=C(\O)c1cncc(/C(O)=N/S(=O)(=O)c2ccccc2)c1)c1ccccc1 73197664 SGWVWSAHSLDLIL-UHFFFAOYSA-N 445.478 2.469 30 1 IEEF 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30 1 IEEF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccco4)CC3)cc21 140347501 RBKZCTFGDRKBRR-ULJHMMPZSA-N 442.447 2.452 30 1 IEEF CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCS(N)(=O)=O 49784644 CKUVUKJYCLTZAY-UHFFFAOYSA-N 448.492 2.358 30 1 IEEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C 95716271 PKRPMWQRKVUTTE-PWHSHALESA-N 442.581 2.417 30 1 IEEF COCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Nc4ccc(F)cc4)C[C@@H]23)cc1 95871533 LSFJHWKCAFZMFO-QNWVGRARSA-N 437.471 2.027 30 1 IEEF CO[C@@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)CCCC(=O)N(C)C[C@H]1O2 95898690 DXVJXLONGZUJOS-DFQSSKMNSA-N 429.517 2.214 30 1 IEEF C[C@H]1Cc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc2/C1=N/NC(=N)N 101288785 UTTOGXNQLFEWEI-IUOHVYKCSA-N 437.938 2.229 30 1 IEEF C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=CC(=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCc1ccccc1 101835430 UBAOJCKBODNGDK-JVPPOTCQSA-N 448.471 2.073 30 1 IEEF C=CCOc1cccc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c1 110808814 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C=C1[C@H]2C[C@@]3([C@@H]1OC(C)=O)[C@H]([C@@H]1O[C@H]12)[C@@]12CCCC(C)(C)[C@H]1[C@H](OC(C)=O)[C@@]3(O)OC2 2356376178 NGGQOCWAVGUKFE-MYZXIZRVSA-N 432.513 2.355 30 1 IEEF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@@H]([C@]1(C)CO1)O4 2356604579 AFMUPHIHAGLSEN-JFSTXAPLSA-N 426.421 2.020 30 1 IEEF N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@@H](CO)N3)c1 95878565 UCZOMBZXOGMQKV-QFZRFWILSA-N 432.524 2.233 30 1 IEEF COCCN(C)Cc1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC(C)(C)O)cc1-2 205815407 JKOCWFNYSSVCAL-UHFFFAOYSA-N 440.519 2.421 30 1 IEEF N#C[C@H](Cc1ccc(C2=CCN([C@@H]3CCOC3)CC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219323025 HPIWKFZLWFOWST-PHQLXWQESA-N 438.547 2.395 30 1 IEEF C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C#N)n2)c(F)c1 224761525 IWSKRBPHGYYHFI-GFCCVEGCSA-N 427.461 2.063 30 1 IEEF C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(N(C)C)cc4)n3)CO[C@H]12 5399052 BOPYTVVBNXMBAH-MTQWCTHYSA-N 425.489 2.069 30 1 IEEF biogenic O=C(NO)[C@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1 13835753 ITNSNSYBFZWVPE-OXJNMPFZSA-N 431.514 2.212 30 1 IEEF C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@@H]1[C@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12CC=C 14856786 XBKKBTPYPCCCKA-GKJHBJHPSA-N 448.512 2.357 30 1 IEEF CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCc2ccccn2)cc1 40577219 DENFQVRZIWBRGE-FQEVSTJZSA-N 441.532 2.018 30 1 IEEF C=CC[C@@H](OC(C)=O)[C@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169335164 RVGZPANFQPPDPE-WSBTUJRTSA-N 443.496 2.407 30 1 IEEF COc1cc(O)c2c(c1C(=O)NCc1ccsc1)OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@]12C 169723316 JOMITTWBURKCKO-KSFYIVLOSA-N 441.461 2.283 30 1 IEEF C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3 238744642 UEXWVHZDGPPISG-WGBNSCJMSA-N 434.529 2.179 30 1 IEEF O=C(N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccc2[nH]ccc2c1 40567218 OEDZEMNCQGEVFM-RBUKOAKNSA-N 425.510 2.398 30 1 IEEF C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCCC1)O2 95699386 IQQWQLJGOQFGIW-QPXQOZNCSA-N 443.588 2.156 30 1 IEEF O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3ccc(N4CCOCC4)nc3)n1)CC2 113844211 BHUBIMGMKPNANW-HXUWFJFHSA-N 446.511 2.464 30 1 IEEF Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccco1 142116405 KEJKLTQVOAAOON-UHFFFAOYSA-N 439.497 2.119 30 1 IEEF COC(=O)[C@@H](Cc1cccc(C#N)c1)NC(=O)c1cnn(-c2ccc(OC)c(OC)c2)c1 621430435 WEDDJSGVBQFHGE-LJQANCHMSA-N 434.452 2.275 30 1 IEEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@H]2CC[C@@](C)(O2)[C@H](OC(C)=O)CC[C@@](C)(O)[C@@H](O)C1 2356469685 XSLKTOZEKJVWIJ-PQELXKSKSA-N 442.549 2.028 30 1 IEEF CO[C@H]1CC[C@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(Cc2ccncn2)C3=O)C[C@@H]1C 473198022 NAZOMBGGSSUBEQ-YSCRXONVSA-N 430.512 2.488 30 1 IEEF CC(=O)O[C@@H]1CC=C(C)[C@@H]2[C@H](O)[C@]34O[C@]3(C)C(=O)O[C@@H]4C=C(C)CC[C@@H](OC(C)=O)[C@@]21C 2356334067 YXCIOULYFUHQTK-ZQTPIJHUSA-N 448.512 2.376 30 1 IEEF CC(C)c1nn(C)c2c1[C@]1(NCC2)c2ccccc2C(=O)c2c(N)c(C#N)c(C#N)c(N)c21 962913243 BXDGKNUEPLARPM-RUZDIDTESA-N 437.507 2.433 30 1 IEEF C[C@]1(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccccc1C#N 101543734 ZJLVAYCYGSVTKL-DSFIBKFUSA-N 443.569 2.157 30 1 IEEF C/C(=C\[C@@H](C)[C@@H]1OC(=O)[C@@H](C)[C@H](O)[C@H]1C)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O 238758118 WLUGKZAYPJIJDO-FSMNHOGLSA-N 441.480 2.246 30 1 IEEF C=CC(C)(C)c1[nH]c2c(C[C@@H](O)C(C)(C)O)cccc2c1C=C1NC(=O)[C@H](C)NC1=O 2356609957 BGZGVRPXCLBHLM-SCLBCKFNSA-N 425.529 2.281 30 1 IEEF C/C=C(\C)C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C 34097920 GFAGCYRBGVCTPP-MDYQULRUSA-N 430.541 2.476 30 1 IEEF biogenic,in-vitro COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(O)c(OC)cc4[nH]3)C[C@H]3C[C@]123 35076374 XRQMRYPUKXXSBJ-QVQLBTGDSA-N 433.420 2.491 30 1 IEEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC(CN3CCOCC3)=CC2=O)N1 587775816 VBGIPFZZOJAVMD-HXPMCKFVSA-N 425.298 2.133 30 1 IEEF CCOc1ccc(-c2ccc(C(=O)NO)nc2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 1772588890 PLORDXSOTXFDIZ-UHFFFAOYSA-N 434.456 2.466 30 1 IEEF NS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 587896467 PKTVRENXIVZNFE-UHFFFAOYSA-N 442.280 2.259 30 1 IEEF CN(C)C(=O)[C@]1(c2cccn2-c2ccccc2C#N)N[C@H](C(=O)O)Cc2cc(F)ccc21 962894254 HXVCUXRIAGAIRC-CYFREDJKSA-N 432.455 2.419 30 1 IEEF CCN(CC)C1=CC(=O)/C(=C/Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)C=C1 103995138 FWPFELIPOFBPLA-WUKNDPDISA-N 447.557 2.377 30 3 IEEF CCc1ncnc(-c2ccc(C(=O)N3C[C@H](O)CO3)c(C)c2)c1C#Cc1ccc(N)nc1 167391579 PECPVXATHUSMDW-SFHVURJKSA-N 429.480 2.140 30 1 IEEF C=C1C[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@H](O)[C@H](O)[C@]2(C)[C@@H](C(=O)OC)[C@]1(C)C(=O)OC 2356538924 WFNFGKNIVJWELU-STKLRNSNSA-N 436.545 2.284 30 1 IEEF CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1 103990184 MQNWZDHGRSFPQS-SADKCHQCSA-N 437.496 2.234 30 3 IEEF COc1ccc(/C=N/OC[C@@H](O)CNCCCN2CCOCC2)cc1OC1CCCC1 45256772 XJYWLUIIBTWCNR-KXWHUPIZSA-N 435.565 2.040 30 1 IEEF CC(=O)OC[C@H](OC(C)=O)[C@H]1OC(=O)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1 109021667 FXWGBVKUVFLSPJ-HISRKGDDSA-N 438.440 2.343 30 1 IEEF Cc1cc(NS(=O)(=O)c2ccc(N/N=C3/C(=N)[C@@H](C)C(=O)[C@@H](C)C3=O)cc2)nc(C)n1 141068394 CDURTDLOPLXSNP-PLFFVXTNSA-N 442.501 2.106 30 1 IEEF CCCNC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3ccc(F)cc3)cc1)[C@@H]2CO 95795593 DOALLTYVODRUPQ-GPXNEJASSA-N 435.499 2.316 30 1 IEEF CC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95709940 DLFNEOYGIFRSNQ-XCGNWRKASA-N 436.512 2.319 30 1 IEEF CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCCN(C)C 136795436 MLEBELOJMPTVTD-MDZDMXLPSA-N 444.580 2.456 30 1 IEEF C=C1C(=O)O[C@@H]2C[C@H]1C[C@H]1[C@@H]2[C@]23[C@@H](O)CCC(C)(C)[C@H]2[C@H](O)[C@@]1(O)O[C@@H]3OCCCC 238740090 FJTWQOXWINHCOL-WEXSYXIRSA-N 436.545 2.130 30 1 IEEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cccc(C(F)(F)F)c3[nH]2)cc1 586939986 GMEJWPHSPHXVIT-UHFFFAOYSA-N 437.403 2.048 30 1 IEEF C#CCO[C@H]1CCC(C)(C)[C@@H]2[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@@](C)(C=C)CC(=O)[C@]3(O)[C@@]12C 1857642761 PPTPWPRZSFTINA-QBMVSNJHSA-N 448.556 2.177 30 1 IEEF CN1C(=O)N(C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C 29338033 MIXVCULNWAELJE-IBGZPJMESA-N 436.468 2.493 30 1 IEEF N=c1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)[nH]c(=N)[nH]1 587883662 RMKDTTQEGDOOAE-UHFFFAOYSA-N 427.295 2.381 30 1 IEEF C=C1[C@@H](O)CC[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](O)[C@@H]2OC(C)=O 34556692 VFDBONDRGJBCGO-AEJBIRJGSA-N 436.545 2.425 30 1 IEEF CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1 95871429 BUTAAEMUXUTQEB-ZEVJAHDQSA-N 431.536 2.219 30 1 IEEF C=C(CO[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)C(=O)OC 100659693 ZLKXBHFJETUNMU-MXRFJIIXSA-N 441.524 2.071 30 1 IEEF N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccncc4s3)CC2)CC1 84671830 PKKSDDOTWDEHSA-HZPDHXFCSA-N 438.557 2.319 30 1 IEEF 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CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 253854831 SXLVEQKPKLFNFZ-VEYOAYMESA-N 440.483 2.393 30 1 IEEF Cc1nccn1Cc1ccc(C#Cc2ccc3c(c2)CC[C@@H]3N[C@H](C(=O)NO)[C@@H](C)O)cc1 1772602411 DLWUDLKHEZAEEK-XATISFHKSA-N 444.535 2.471 30 1 IEEF C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)NCCc1ccccc1 1857652458 NCKCMDOJFGGCRW-QMFSFYERSA-N 449.547 2.301 30 1 IEEF CC(=O)Oc1ccc2c3c1C(=O)[C@@H]1O[C@@H]1[C@@H]3[C@]1(O)CCC(=O)c3c(OC(C)=O)ccc-2c31 2356289641 SUAXNRIAAHNYHJ-AZOUXBGGSA-N 434.400 2.429 30 1 IEEF CN1CCN(CCCCn2c(O)cn(/N=C3\CCOc4ccc(Cl)cc43)c2=O)CC1 169721363 ZPZCASHJYKITPP-PTGBLXJZSA-N 433.940 2.071 30 1 IEEF CN1C(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc([N+](=O)[O-])cc32)C(=O)N(C)C1=O 299838718 QWFOLVCKEIBEMW-OAHLLOKOSA-N 427.413 2.381 30 1 IEEF CNC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)[C@@H](S)CC(=O)OC)[C@@H](C)OCc1ccccc1 27324618 MBNSXGLWMMYBCN-HYJFEMIMSA-N 438.590 2.346 30 1 IEEF CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95701682 HPDDLJUNDLOXID-WWMYMODYSA-N 448.585 2.085 30 1 IEEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CC1)O2 95727210 BKLUTVDPLYRFFN-LLGFUMIMSA-N 427.545 2.322 30 1 IEEF CNCCCNC(=O)/C(Cc1cc(Br)c(OC)c(Br)c1)=N/O 199755888 WSJXNKLYMMJIOZ-XDHOZWIPSA-N 437.132 2.319 30 1 IEEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc2ncc(C#C[C@@H](C)O)cc2C1=O 95699385 IQQWQLJGOQFGIW-KCESLBEFSA-N 443.588 2.156 30 1 IEEF CO[C@@H]1O[C@H](CNC2=C(Br)C(=O)c3ccccc3C2=O)[C@H]2OC(C)(C)O[C@@H]12 1857652873 BFMSJELTLFTEKT-INXYXQHBSA-N 438.274 2.153 30 1 IEEF C=C1C[C@@]23C[C@H](O)[C@]4(O)[C@](C)(COC(C)=O)CC[C@H](O)[C@]4(C)[C@H]2C[C@H]1C[C@H]3OC(C)=O 2356819571 FCZMTQMONRFJOT-FSEQGTLESA-N 436.545 2.117 30 1 IEEF Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2C)cc1 17252499 JYJLAZOWRAUFBK-FEMVVNLUSA-N 444.513 2.402 30 1 IEEF CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3ccccn3)CC2)cc1 28816884 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CC#COc1cc(-n2nnc3c(C(=O)OCC)c(SC)nn3c2=O)c(F)cc1Cl 103274565 PWQCFMYTPLRJMT-UHFFFAOYSA-N 437.840 2.326 30 1 IEEF C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]1C[C@H]3O 2356398397 YRWPRVQNSDGOHW-SAGMSKBJSA-N 434.529 2.181 30 1 IEEF C=C1[C@]2(C(=O)OC)C(=O)[C@H](O)[C@]1(C)C[C@@H]1[C@](C)(O)C3=CC(=O)OC(C)(C)C3=CC[C@@]12C 2356719048 NFTKIUNNMLJEDD-YDNDTPHJSA-N 430.497 2.021 30 1 IEEF CN(C)C(=O)c1cccc(/N=C2\NS(=O)N=C2N[C@@H](c2ccco2)C2(C)CC2)c1O 29037945 CMANXHXTSWTYRG-XSTXYMSBSA-N 429.502 2.428 30 1 IEEF CO[C@H]1CC[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(Cc2ncccn2)C3=O)C[C@@H]1C 473198099 TXIYYIMILCUFDC-GJIHSXFNSA-N 430.512 2.488 30 1 IEEF O=C(COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)NCCO 587886008 IHBLKZFGHWOPSS-UHFFFAOYSA-N 435.307 2.191 30 1 IEEF COc1ccc(N=C2S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@H](O)[C@@H]3N2CC2CCCCC2)cc1 2356308758 WHGZVAODCFXNLJ-JAZQRGJZSA-N 433.574 2.276 30 1 IEEF O=C(c1cnccn1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1 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O=C1c2ccc(O)cc2O[C@]2(COC(CN3CCOCC3)=CC2=O)[C@H]1c1ccc(F)cc1 587345604 QFDSGRGDUBNBST-UPVQGACJSA-N 439.439 2.444 30 1 IEEF C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)[C@@H](OC(C)=O)[C@H]2[C@@]3(C)[C@@H](O)CC[C@@]2(C)COC(C)=O)[C@@H]1O 66263967 YLAQTEHVFWEICH-MQAPUGLSSA-N 434.529 2.181 30 1 IEEF C[C@@](CCn1ccc(-c2ccc(-c3ccccn3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O 72315416 GVJJDWNTWSOHQV-JOCHJYFZSA-N 441.509 2.276 30 1 IEEF CC[C@@H]1CNCCN1/C(=N/C)[C@H](C=N)NC(=O)c1nc(-c2c(F)cccc2F)sc1N 261153335 PJGGOLHEXAFDQN-WKGQFQOFSA-N 449.531 2.131 30 1 IEEF C=C(C)C(=O)O[C@@H]1C[C@@](C)(OC(C)=O)C(=O)CCC(C)=C[C@@H]2OC(=O)C(COC(C)=O)=C21 2356392379 AYGIXFJCJFNCRB-YZZKKUAISA-N 448.468 2.281 30 1 IEEF C=C1[C@@]2(C)C[C@]3(C(C)=O)C4=CC(=O)OC(C)(C)C4=CC[C@]3(C)[C@@]13C(=O)O[C@@H](C)[C@@]3(O)C2=O 2356719044 NCCIBFYSFDVNGE-VRJXSEBGSA-N 440.492 2.372 30 1 IEEF COc1cc(-c2ccccn2)nc(C(=NO)SC[C@H](NC(C)=O)C(=O)O)c1SC 2356843286 NKJZTXAEYFBLRZ-ZDUSSCGKSA-N 436.515 2.332 30 1 IEEF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CC[C@H](C#N)c2ccccc2)n1 29127357 XOOHAVZSZVLUFG-NHCUHLMSSA-N 447.543 2.482 30 1 IEEF C/C(=N\n1cc(O)[nH]c1=O)c1ccc2nnc(C(F)(F)c3ccc4ncccc4c3)n2n1 169694207 OWZKMIGWAMHMJM-LUOAPIJWSA-N 436.382 2.280 30 1 IEEF C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)O)cc2c1C=C1NC(=O)[C@@H](C)NC1=O 2356561840 ICDCJXUIMDWCFI-YJYMSZOUSA-N 425.529 2.281 30 1 IEEF CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(F)cc1)CC(=O)NO)C(C)(C)C 13741996 LNSULHYVZXTWFG-RDTXWAMCSA-N 425.501 2.163 30 1 IEEF CC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(O)nc3=O)cc2Cl)nn(C)c1=O 34842590 LWMPMTQXFCDBBA-UHFFFAOYSA-N 447.282 2.319 30 1 IEEF CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95712958 QDLQMLGWTWBKPZ-WWMYMODYSA-N 436.574 2.085 30 1 IEEF CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@]34CC[C@@H](CN3)C4)cc2)ccc1C#N 169710017 PZLHFILSWHGRPR-QATBIIFWSA-N 448.548 2.322 30 1 IEEF CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 8585554 IQJRRHANLCJZMZ-INFKZJHJSA-N 436.455 2.251 30 1 IEEF C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccncc2C#N)cn1 169326838 TYKANWVCVGBBPK-GFCCVEGCSA-N 446.393 2.439 30 1 IEEF C=C[C@@H]1CN2CC[C@]3(O[C@H]2C[C@@H]1C(=COC)C(=O)OC)C(=O)Nc1cccc(OC)c13 2356409033 WJALLKXSRQIWHF-YBYFIDKVSA-N 428.485 2.416 30 1 IEEF C=C1[C@@H]2O[C@@H]3C=C(C)[C@@]4(c5ccc(F)cc5C[C@@H]5CCCN54)[C@@H](O)[C@]3(CO)[C@@]1(C)C[C@H]2O 963119760 ZCKUZXWPXXGHRC-NARXCQSXSA-N 441.543 2.436 30 1 IEEF CCOC(=O)C1=C(N/N=C(/Cl)C#N)N=C2NNC(C)=C2[C@@H]1c1ccc(N(C)C)cc1 1857653952 LXKMCBNZOANGKE-MMDHUZEPSA-N 427.896 2.070 30 1 IEEF N#CCc1ccc(N2CCN(CCn3c(O)nc4c([nH]c5ccccc54)c3=O)CC2)cc1 13523158 WLWSNVBUVBRFDK-UHFFFAOYSA-N 428.496 2.472 30 1 IEEF CCOC(=O)[C@H]1C=C2C(=O)N3C=CC=C[C@H]3N=C2N(C)/C1=N\C(=O)/C=C/c1ccccc1 95798555 YFYYWVFXXAGMJX-NHTGCGLMSA-N 430.464 2.326 30 1 IEEF CCCNC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95871439 UBARPKRQUIRKCI-WPFOTENUSA-N 435.499 2.316 30 1 IEEF C=CCC1=CC(OC)(OC)C(=O)[C@@](OC)([C@@]2(OC)[C@]3(CC=C)C=C(OC)C(=O)[C@@]32OC)C1 238735334 ZDHDEDPHUKUUAQ-KOVSNXQUSA-N 448.512 2.296 30 1 IEEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)CCO)cc1 587897053 ZSCNQQAAEUPWSL-UHFFFAOYSA-N 426.321 2.470 30 1 IEEF Nn1c(S)nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1=O 587897224 XHLPCMRSWVIGDG-UHFFFAOYSA-N 433.320 2.416 30 1 IEEF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95701882 VHFAWLIVIAJBQU-WWMYMODYSA-N 442.560 2.115 30 1 IEEF COCCCOC(=O)N1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1 205063756 UHZKGARVKDTXJF-KDOFPFPSSA-N 444.467 2.424 30 1 IEEF COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)N1CCOCC1 1857571358 BQEKCTABABAGDE-LEWJYISDSA-N 435.524 2.443 30 1 IEEF CC(=O)NCc1cccc(-c2csc(/N=C(\N)NCCNC(=O)c3ccccc3)n2)c1 26987856 HNILUBWECDHYCN-UHFFFAOYSA-N 436.541 2.412 30 1 IEEF CNC[C@@H]1Oc2cc(C#Cc3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95733533 SJHPEWGCSFZDDK-JLHGSKIFSA-N 446.544 2.214 30 1 IEEF C=CCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1 36384174 SWKZSHVJTYJPON-UHFFFAOYSA-N 439.493 2.494 30 3 IEEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNS(=O)(=O)c2cn[nH]c2)no1)NO 28701880 NEAIQDNHCTZACT-CQSZACIVSA-N 440.526 2.001 30 1 IEEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CC1)O2 95727213 BKLUTVDPLYRFFN-FVJLSDCUSA-N 427.545 2.322 30 1 IEEF Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1 15529212 DMRXQBXKFQMOBD-ISTRZQFTSA-N 437.905 2.495 30 1 IEEF in-vitro Cc1cccc([C@@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)c1 26576100 IXMHJODCXNUKGY-UFYCRDLUSA-N 442.537 2.475 30 1 IEEF C/N=C(/[C@H](C=N)NC(=O)c1nc(-c2ccccc2F)sc1N)N1CC[C@@H](N)[C@H](F)CC1 169699304 UCEPDIBPDGOATP-MTADJPRXSA-N 449.531 2.069 30 1 IEEF CC(=O)[C@H](O)[C@H](C)CC=C[C@@H]1[C@@H]2O[C@]2(C)[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]12O 2356717220 KMJNSPVEHHWLFP-WABFSXMOSA-N 427.541 2.031 30 1 IEEF COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)c1 95583466 ZIYQBTVQWQURSW-IBGZPJMESA-N 430.512 2.314 30 1 IEEF O=C(Cc1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1 95796900 KCRKYRBMVWWXTM-NLJOTIRTSA-N 443.547 2.364 30 1 IEEF O=C(CCCCCN1C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2S1(=O)=O)NO 103266752 KNPBZHQMZSGLAD-UHFFFAOYSA-N 445.497 2.078 30 1 IEEF CC(=O)OCC1=C[C@@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)C[C@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@]2(O)C1 2356599813 NFSCEXJSMYPVGG-QNZZFIEJSA-N 432.513 2.101 30 1 IEEF COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O3)cc1 95715880 RCSFXXBMTWWUDB-IEGUWTFLSA-N 437.540 2.272 30 1 IEEF CS(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@@H]2CO 95874855 QHKPGYUJIRFXOU-VJBWXMMDSA-N 425.554 2.409 30 1 IEEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)OC 2356416571 YNMSVISDRQKUQB-APFQBPGGSA-N 426.506 2.491 30 1 IEEF C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1 1772590169 XJFBDHGCAVAKJA-JTQLQIEISA-N 433.863 2.433 30 1 IEEF CC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95725940 VZACAISISOHQEQ-XLNZFTOWSA-N 449.551 2.374 30 1 IEEF CO[C@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@H]1O2 95898677 WNHZFTQVONQUSH-MFHCWRBVSA-N 429.517 2.070 30 1 IEEF CC(=O)/C(=N\Nc1ccc(Br)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 1857570837 LZVGOAHQURMYHV-RCCKNPSSSA-N 439.291 2.092 30 1 IEEF COc1cc(O)c2c(c1Br)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O 473160626 YRSFLMDOEJMQIV-DXSBHSQTSA-N 441.274 2.363 30 1 IEEF O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CSC[C@H]1c1ccccc1 26287860 ZVXOVHYLULMGIL-FHWLQOOXSA-N 444.578 2.414 30 1 IEEF C[C@]1(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)CCCN1S(=O)(=O)c1ccccc1C#N 101543743 ZJLVAYCYGSVTKL-YRIGYBNNSA-N 443.569 2.157 30 1 IEEF CN1C(=O)Cc2ccc(-c3ccc(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(O)c3)cc21 219308457 YXZHSQPRBJFDQC-SMOZNVCYSA-N 430.508 2.269 30 1 IEEF CC1=NO[C@H](CN2CC[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C2)C1 220721510 HHAPLZZSRBMWSE-UCLAIMLFSA-N 425.468 2.416 30 1 IEEF CCOCCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO 299807174 GMNFREWQYNXZAF-WENCNXQZSA-N 434.429 2.499 30 1 IEEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 586940355 NMVDKLVZCRBTKD-UHFFFAOYSA-N 438.296 2.336 30 1 IEEF CC(C)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)NC[C@@H]1C[C@H]1C(C)(C)O 1772649837 GETBHCJTWVJGRH-WMLDXEAASA-N 448.531 2.226 30 1 IEEF C=C(CCN)N[C@@H](CCCCNc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1)C(=O)O 100192656 WJCCUTGGAHHSGY-SFHVURJKSA-N 431.489 2.216 30 1 IEEF in-vitro C=C(C)C(=O)O[C@H]1C/C(C)=C\[C@@H](OC(C)=O)C[C@@](C)(O)/C=C2/OC(=O)C(COC(C)=O)=C21 140188571 SBZYIOCHWBZFIG-FZUPFVKXSA-N 448.468 2.198 30 1 IEEF biogenic CC(C)/C(O)=N/c1cccc(N2CCN(CCCN3CC(=O)N4CCC[C@@H]4C3=O)CC2)c1 13861479 MUECEXHMGCXDKA-OAQYLSRUSA-N 441.576 2.276 30 1 IEEF CS(=O)(=O)n1c(COCCN2COc3ccccc3C2=O)cc2cc(C#N)ccc21 103266602 LVYPBWVNEZHQEB-UHFFFAOYSA-N 425.466 2.330 30 1 IEEF CC(=O)O[C@H]1CC(C)(C)[C@H]2[C@@H](O)C[C@@]34C[C@@H](C[C@H]5O[C@]53[C@]2(C)[C@H]1OC(C)=O)[C@@H](C)C4=O 238737453 XAIMBTMOJZRNBR-SIQMLQJMSA-N 434.529 2.420 30 1 IEEF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NC1CCC1 1772633051 YOFASDGWGZYYLR-GOSISDBHSA-N 437.479 2.490 30 1 IEEF CC(=O)C=C[C@@H]1[C@H](C(=O)N(C)[C@H](CO)C(=O)O)C(=O)[C@@]2(C)[C@@H]1C(C)=C[C@@H]1C[C@@H](C)CC[C@H]12 2356327467 ARANVBSJVTTXRP-YSEZEUROSA-N 445.556 2.485 30 1 IEEF Cc1c(/N=N/c2ccccc2)c(C)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N 31861094 UPWGPMLIPLXQSD-UYSJRJKQSA-N 430.486 2.094 30 1 IEEF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95701881 VHFAWLIVIAJBQU-LZJOCLMNSA-N 442.560 2.115 30 1 IEEF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CCCC3)cc1)[C@@H]2CO 95866434 KCRKYRBMVWWXTM-DXBVXKBHSA-N 443.547 2.364 30 1 IEEF C=C1[C@@H]2O[C@@H]3C=C(C)[C@]4(c5ccc(F)cc5C[C@H]5CCCN54)[C@@H](O)[C@]3(CO)[C@@]1(C)C[C@H]2O 963119762 ZCKUZXWPXXGHRC-RAWMUIIGSA-N 441.543 2.436 30 1 IEEF COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4ccccc4F)C[C@@H]23)cc1 95796831 JQIVWCFXIXDPKG-XJUOHMSHSA-N 437.471 2.027 30 1 IEEF N#C[C@@H](Cc1ccc(-c2ccc3c(c2)CCNC3=O)cc1F)NC(=O)[C@H]1N[C@H]2C[C@@H]1[C@@H]1C[C@H]21 219308723 KLLOKUHZQAWUNF-OMWOTYHLSA-N 444.510 2.326 30 1 IEEF O=c1c2ccccc2n(C/C(O)=N/C[C@@H]2CCCO2)c(=O)n1Cc1ccc2c(c1)OCO2 34857994 UYCJOQDBWGETSD-INIZCTEOSA-N 437.452 2.076 30 1 IEEF CNC[C@@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95709367 XUNHGUVBVXWOQZ-YVHKJVDXSA-N 446.544 2.214 30 1 IEEF CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C#N)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95716476 UIQRRMWKPWNXRZ-PONJGIIJSA-N 436.512 2.319 30 1 IEEF COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCCCC4)=CC3=O)c2cc1OC 101134093 GGZYCXRYKHXMHU-UHFFFAOYSA-N 438.484 2.481 30 1 IEEF CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccncn3)n2)CC1 218407210 JITWKVUBKKLCDX-UHFFFAOYSA-N 426.481 2.155 30 1 IEEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCOCC2)nc1C(=O)O 587881669 WAHYPWFNVWBKEG-UHFFFAOYSA-N 449.294 2.029 30 1 IEEF C=CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1 72119808 DBHDSGVPTUJUNY-FTWQHDNSSA-N 426.918 2.072 30 1 IEEF COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Cc4ccccn4)C[C@@H]23)cc1 95874582 FBEYEKZHBIXGQL-GSLIJJQTSA-N 433.552 2.073 30 1 IEEF CC(C)CCc1noc(COc2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)n1 169686510 COUSQMRXTQZUAG-FQEVSTJZSA-N 439.534 2.479 30 1 IEEF CC[C@@H](C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@H]4C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C 299863862 LSIXYKVIRINGAR-NTUFOGPGSA-N 432.557 2.412 30 1 IEEF CCOc1ccc(C[C@H]2C[C@@H](C(=O)NO)C2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 1772645367 WFSWUBOROARLDR-OKILXGFUSA-N 425.489 2.359 30 1 IEEF C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](C)NC(=O)[C@H](CC=C)CC(=O)NCCO 61948640 ZGLLOGDJSOVJOS-RLLQIKCJSA-N 448.535 2.299 30 3 IEEF N#C[C@@H]1CS(=O)(=O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 220727560 VONAFDGGTACLKB-YGRLFVJLSA-N 427.408 2.244 30 1 IEEF C=C(CO)C(=O)O[C@H]1CC[C@@]2(CO2)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)CC(C)C)C[C@@]12C 238751175 CZUIWBITAJXBIZ-CUCGTHSTSA-N 448.512 2.091 30 1 IEEF CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 299821176 YNDXUCZADRHECN-AXEMNKABSA-N 434.504 2.419 30 1 IEEF Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2cncc(C#N)c2)C3)ccc2c1COC2=O 1772571853 HKZDGSKUZVILNC-QFIPXVFZSA-N 446.507 2.485 30 1 IEEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(CC[C@H](OC(C)=O)[C@]2(C)CO[C@H](OC(C)=O)[C@@H]21)COC3=O 2356472665 FCLJXTKZNMUCAS-CLSOBLCOSA-N 446.496 2.339 30 1 IEEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C 95716263 PKRPMWQRKVUTTE-DNVFCKCGSA-N 442.581 2.417 30 1 IEEF O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1 95869577 PEYWGRPBZXZIPM-OYRHQHFDSA-N 444.535 2.220 30 1 IEEF CS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1 95874854 QHKPGYUJIRFXOU-DNVJHFABSA-N 425.554 2.409 30 1 IEEF C=C1[C@@]2(C)C[C@@H]3[C@](C)(O)C4=C(C=C[C@]3(C)[C@@]13C(=O)O[C@H](C)[C@@]3(O)C2=O)C(C)(C)OC(=O)C4 2356719159 POGMGKCDTIOBIY-UIIVGQAOSA-N 442.508 2.164 30 1 IEEF C=CCNc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCCOC 4222558 LJYXCXRVTLSWPU-LUAASJNPSA-N 437.606 2.309 30 1 IEEF biogenic CCCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1NC 28708605 AMISPFDDXDWRHH-GZPJKGAFSA-N 431.468 2.149 30 1 IEEF N#C[C@@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@H]2CNC[C@H]21 100009088 RXWDGEMOXLVZFG-NRAANUMRSA-N 445.458 2.115 30 1 IEEF COc1cc(Oc2ccc(S(=O)(=O)C[C@@H](C)C(=O)NO)cc2)cc(OC)c1OC 26739684 LUOBAMXDTNOZAD-GFCCVEGCSA-N 425.459 2.420 30 1 IEEF COc1ccc(CCN(CCS)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1 95562123 XCPNXHGEZRNITK-UHFFFAOYSA-N 429.585 2.262 30 1 IEEF CCC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCN(C(=O)c2ccc3cnccc3n2)CC1 95592602 VPKFOKGKKMTOSN-SQBLYHGDSA-N 432.528 2.102 30 1 IEEF 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COC[C@@H]1OC(=O)C(=CO)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@H]34)[C@@]21C 2356331596 KWQBIHMTNCMUPB-KXWNLDEGSA-N 446.452 2.019 30 1 IEEF CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4C=CC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 299853669 OFBFHEDLHIWDQX-AMTWPJRWSA-N 428.525 2.493 30 1 IEEF C/C(=N\n1c(N)cc(N)c(C#N)c1=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 299872056 ZUUBJLYYSZHVHD-AFUMVMLFSA-N 436.497 2.266 30 1 IEEF C=C1NC=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)C(=O)N1Cc1nc(C)no1 587891046 KZEZGDHYDBMFJD-UHFFFAOYSA-N 446.294 2.334 30 1 IEEF Cc1cc2c(c(C(=O)[C@H](C)[C@@H]3O[C@H]4[C@H](C)C(=O)O[C@@H]([C@H]4C)[C@@H]3C)c1O)C(=O)C=C(N)C2=O 2356331477 JFJSMDIDCGMPON-RKSDEQPWSA-N 441.480 2.342 30 1 IEEF C=C1C(=O)[C@@]23[C@@H](CC(=O)[C@H]1[C@H]2O)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3OC(C)=O 2356442346 ZJTQVLHYMFFVCC-CVSJYCPOSA-N 432.513 2.387 30 1 IEEF Cc1c(/N=N/c2ccccc2)c(C)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N 17252494 UPWGPMLIPLXQSD-DTYKBPSCSA-N 430.486 2.094 30 1 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C=CC[C@H](OC(C)=O)[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42 253854646 RVGZPANFQPPDPE-GMBLASJHSA-N 443.496 2.407 30 1 IEEF C=C(CO)C(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@H](OC(=O)CC(C)C)C[C@]21C 2356550300 CZUIWBITAJXBIZ-DPLJMMPYSA-N 448.512 2.091 30 1 IEEF COc1ccc(/C=N\n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1 32311405 SDGOPSQAYWFNJR-MXAYSNPKSA-N 447.495 2.203 30 1 IEEF CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)Cc1ccccc1 1857561310 HWDRWFZRZKDDTO-WDSOQIARSA-N 433.549 2.357 30 1 IEEF C=C1C(=O)[C@@]23[C@@H](C[C@@H](O)[C@H]1[C@H]2O)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3OC(C)=O 2356399730 FVOCMTWTYAFHJT-HNHWPFAASA-N 434.529 2.179 30 1 IEEF CO[C@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@H]1O2 95898584 QSJJIXXWPSYZRO-APMMZXSISA-N 429.517 2.070 30 1 IEEF CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@]45CCO[C@@H](CCN4)C5)cc3)cc21 169710009 SVWPHMXSWNIINX-AOJNWGRGSA-N 444.535 2.334 30 1 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COc1ccc(Cl)cc1C#Cc1cc(N)ccc1N(S(C)(=O)=O)S(C)(=O)=O 587918352 OBGQWXINAWAQQA-UHFFFAOYSA-N 428.919 2.056 30 1 IEEF N#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)cc1OC1CCOCC1 1772600510 HVWPVOAZECFVCY-UHFFFAOYSA-N 437.456 2.196 30 1 IEEF COc1ccc(C=C2Oc3cc(OCC(=O)N[C@@H](C)C(=O)O)ccc3C2=O)cc1OC 2356747394 PLCWAURDNJOWHU-LBPRGKRZSA-N 427.409 2.288 30 1 IEEF Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2F)c1 49034815 LVVBHCHMLUHZFA-UHFFFAOYSA-N 439.422 2.375 30 1 IEEF CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@]45CCO[C@@H](CCN4)C5)cc3)cc21 169710008 SVWPHMXSWNIINX-MCEYFSPLSA-N 444.535 2.334 30 1 IEEF CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4F)nc3C2=O)COc2cc(C#N)ccc21 1772647181 OEAGNKPUFCSDIG-FQEVSTJZSA-N 445.454 2.364 30 1 IEEF COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CC5)C[C@@H]34)cc2)c1 95869570 GQKFVVIXGAQVAS-JBRSBNLGSA-N 430.504 2.003 30 1 IEEF O=C1c2c(O)c(Cl)cc3c2[C@@]2(Oc4cc(Cl)c(O)c5c4[C@]3(O2)[C@@H]2O[C@@H]2C5=O)[C@@H]2O[C@H]12 38657700 NJXOYNMFAXWFQF-YRYYUTHUSA-N 447.182 2.151 30 1 IEEF CCO/N=C1\C[C@@H](NC)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 66080194 LSFTUKLDNLLZRF-NQYNXFSVSA-N 446.479 2.373 30 1 IEEF C[C@H]1CC(=O)[C@@H](CC(=O)O)[C@H]1[C@@H](C(=O)C(=O)Nc1cc(Cl)ccc1Cl)[N+](=O)[O-] 103131992 ZCSJDMLHTYMQPU-DIADBUEYSA-N 431.228 2.462 30 1 IEEF C=CC[C@@H](OC(C)=O)[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 195389710 RVGZPANFQPPDPE-UUFOLDKYSA-N 443.496 2.407 30 1 IEEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cnc(Cl)[nH]c-3n2)cc1 586959684 SUNHZYSZWGJJDX-UHFFFAOYSA-N 426.882 2.205 30 1 IEEF N#Cc1ccc([C@H](c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1 40410917 SGRBZPZPWNVVPZ-MRXNPFEDSA-N 434.275 2.132 30 1 IEEF CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95708579 JYYXWGXBTDTELL-IXFSTUDKSA-N 435.524 2.180 30 1 IEEF CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 238731072 GTJXDGIYMWUALM-ZGJPEDHDSA-N 448.512 2.458 30 1 IEEF 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C=C1[C@H]2[C@@H](OC(C)=O)[C@@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H](O)[C@@]2(C)CC[C@H]1O)C3(C)C 14763743 MDHKZXOBFLENOK-CLTPNJOKSA-N 434.529 2.489 30 1 IEEF biogenic Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN3CCNCC3)ccc2[nH]1 72178051 SEPYSEPEBJLEAG-KKMKTNMSSA-N 427.484 2.426 30 1 IEEF COc1cc(C[C@H]2CC#C[C@@H](CCNC[C@H](C)O)CC[C@H](O)C[C@@H]2OC(C)=O)ccc1O 85628470 VRCZWFZJASYQEK-JFJSIVICSA-N 447.572 2.406 30 1 IEEF biogenic,in-vitro C=C1CO[C@]2(CC[C@@H]3[C@H](C[C@@H]4[C@@H]3CC[C@@H]3[C@@H]4CC=C4C[C@H](O)CC[C@@]43O)O2)[C@H](O)[C@H]1O 2356596741 OUKGCAYTOXHCFM-OQSMLLSSSA-N 432.557 2.054 30 1 IEEF C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(N2CCS(=O)(=O)CC2)c(C#N)c1 199269894 DZCMNWCFCXECGI-MRXNPFEDSA-N 434.562 2.239 30 3 IEEF C=CCNc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCOCC1 4222559 CPMVZZASGVQOHW-MVAUCRKUSA-N 449.617 2.405 30 1 IEEF biogenic CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCO/N=C(\C)c3ccc(Cl)cc3)[C@@H]2SC1 29209394 AVBDHWQFTBLBSD-ILYMFQAVSA-N 437.905 2.229 30 1 IEEF CO[C@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@H]1O2 95898581 QSJJIXXWPSYZRO-STRKUORWSA-N 429.517 2.070 30 1 IEEF N#Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cn2)c1N[C@H]1C[C@@H]2CC[C@@H]1C2 100061154 QLPWKFGKRINDFG-BREBYQMCSA-N 426.424 2.406 30 1 IEEF CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 253699262 HYRKAAMZBDSJFJ-ULZZUVMISA-N 434.504 2.322 30 1 IEEF CCCCCCC[P@](=O)(O)CNC(=O)[C@H](CC(C)C)NC(=O)CC[C@@H](N)C(=O)O 44031826 RCCNZGOUINUSBH-CVEARBPZSA-N 435.502 2.024 30 1 IEEF N#CCCN(CCC#N)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(F)cc1 82139732 HDGMZSQDELUGAY-KRWDZBQOSA-N 449.490 2.254 30 1 IEEF C[C@@](CCn1ccc(-c2ccc(Cl)c(F)c2F)cc1=O)(C(=O)NO)S(C)(=O)=O 84633543 JDALVRLKLJTOMR-QGZVFWFLSA-N 434.848 2.146 30 1 IEEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C 95716269 PKRPMWQRKVUTTE-SFYKDHMMSA-N 442.581 2.417 30 1 IEEF C=CCc1ccccc1OC[C@@H](O)CN[C@H](C)CO[C@@H](C)CO[C@@H](C)COC[C@@H](C)N 169290065 WGFQNLLQPZNKGH-RBRWEJTLSA-N 438.609 2.307 30 1 IEEF N#C[C@H](Cc1ccc([C@H]2CCN3CCOC[C@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219318781 UVMGBTLVJPDNFH-LYAMXQPKSA-N 426.536 2.095 30 1 IEEF C=C1[C@@H]2C[C@@H](O)[C@@H]3[C@](C2)(C(=O)O[C@@H]2CCC(C)(C)[C@H]4[C@H](OC(C)=O)OC[C@@]324)[C@@H]1OC(C)=O 238761082 JYONRQNNTNTMMV-WXIIZVRESA-N 448.512 2.129 30 1 IEEF CC(=O)OCC(=O)[C@@]12ON(C)C[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]12C 299808096 LIFDLVXCWWQBGC-UALAGYAASA-N 443.540 2.239 30 1 IEEF Cn1cc(C(=O)/N=C2\SC[C@@](C)(O)N2c2ccc(I)cc2)cn1 473086089 ARURMHUNDMVJSH-SULWINFOSA-N 442.282 2.483 30 1 IEEF COC(=O)c1ccc(-n2cc(CCCOS(=O)(=O)c3ccc(OC)cc3)nn2)cc1 1911576477 JMLOBTSSWHLTIE-UHFFFAOYSA-N 431.470 2.401 30 1 IEEF O=C1C(Br)=CC2(C=C1Br)CCNC1=C2C(=O)c2[nH]cnc2C1=O 1644216 XRCFQKKSALLZAF-UHFFFAOYSA-N 439.063 2.163 30 1 IEEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(COC(CN3CCOCC3)=CC2=O)N1 587777196 ZQGVREVJVCOHAL-HXPMCKFVSA-N 425.298 2.133 30 1 IEEF C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](CC(C)C)C1=O 61944833 ZMLUPGCGZXEVIF-KRWDZBQOSA-N 427.364 2.471 30 3 IEEF O=C[C@H](CC(=O)O)NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccccc1)c1ccccc1 13553891 KDOPAFPGHQRJGA-ICSRJNTNSA-N 446.525 2.077 30 1 IEEF C[C@@H]1CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)[C@H](C)CO1 28883724 MELJWOAVLVTHPR-GHMZBOCLSA-N 429.424 2.175 30 1 IEEF C[C@@H](O)CNC(=O)COc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1 72175314 LJVMBCSXWASBGC-CQSZACIVSA-N 440.463 2.356 30 1 IEEF CN(C)CCOc1ccc(-n2ccc3c[nH]c(=N)nc32)cc1C#C[C@](C)(O)c1nccs1 1857612084 ARMPPJOVFTTZIJ-QHCPKHFHSA-N 448.552 2.489 30 1 IEEF O=C(N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc(O)ccc2[nH]1 36185292 HHEQINWJTSBZAS-IEBWSBKVSA-N 441.509 2.104 30 1 IEEF O=C(Cc1c[nH]c2ccccc12)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O 40764243 MUKVKCNSWLIMAW-VQTJNVASSA-N 439.537 2.327 30 1 IEEF CCCN(C)C[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95714838 ZEYGGRPOGBQCKC-XQBPLPMBSA-N 443.588 2.300 30 1 IEEF O=C(c1ccccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95866956 FPWLRFZHZVOXTR-KYPHJKQUSA-N 437.499 2.293 30 1 IEEF C[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C#N)n2)c(F)c1 224737587 IWSKRBPHGYYHFI-LBPRGKRZSA-N 427.461 2.063 30 1 IEEF N#Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cn2)c1N[C@@H]1C[C@H]2CC[C@H]1C2 253639197 QLPWKFGKRINDFG-OUJBWJOFSA-N 426.424 2.406 30 1 IEEF C=C1C(=O)[C@@]23COC[C@@]4([C@@H](CO)[C@@](C)(COC(C)=O)CC[C@H]4OC(C)=O)[C@H]2CC[C@H]1C3 2356732184 CYDPIHCYNDWGMB-KQBQERSASA-N 434.529 2.448 30 1 IEEF CC(C)CS(=O)(=O)C[C@H](NC(=O)c1cc(-c2ccccc2)cs1)C(=O)NCC#N 95575374 QFGPBWRVGRVYGV-KRWDZBQOSA-N 433.555 2.224 30 1 IEEF N#Cc1cc(N=c2nc(-n3ccc(C(F)(F)F)n3)[nH]c(=NC3CC(F)(F)C3)[nH]2)ccn1 1857770674 UDPIYDLIPGHOFT-UHFFFAOYSA-N 437.336 2.140 30 1 IEEF N#Cc1cccc(S(=O)(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C[C@@H](O)[C@H]2O)c1 2356566134 WIUIFLZWAFPYQZ-BSDSXHPESA-N 426.416 2.133 30 1 IEEF COc1ccc(CCN2C(=O)N(NS(=O)(=O)CC#N)C[C@@H]2c2ccc(OC)cc2)cc1 45259748 FAPNSGCVSUELJK-HXUWFJFHSA-N 444.513 2.083 30 1 IEEF CC(=O)OC[C@@]12C(=O)[C@H](O)[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 238738453 QSVDZKYXMZJQNL-HDZMMMLHSA-N 448.512 2.458 30 1 IEEF O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C[C@@H]2CC[C@H](C1)O2 101008307 REZSPXZZCJTZIK-YRWFTTLQSA-N 436.461 2.482 30 1 IEEF 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(=O)C[C@H](C)[C@@]3(C)O[C@]132 238744038 BYGPNBOCMIOVDR-FBNJSBNQSA-N 446.496 2.296 30 1 IEEF NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)CC3CCCC3)cc12 14960760 ZXCUCSAPANYTAE-UHFFFAOYSA-N 439.925 2.059 30 1 IEEF COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O3)c1 95709256 OUNBOROXDCHKOD-PMAPCBKXSA-N 437.540 2.272 30 1 IEEF CC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95725934 VZACAISISOHQEQ-KHCICDEESA-N 449.551 2.374 30 1 IEEF COc1cccc(C#Cc2ccc([C@@H]3[C@H]4CN(C(=O)C5CC5)CC(=O)N4[C@H]3CO)cc2)c1 95869605 GQKFVVIXGAQVAS-GIFXNVAJSA-N 430.504 2.003 30 1 IEEF C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3 95913483 YVUFIOMPRJXFAY-AXGDVPTCSA-N 434.529 2.179 30 1 IEEF biogenic,in-vitro CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)c3ccccc3)cc21 49089564 NPRGDRYIMFLLIG-HNNXBMFYSA-N 447.499 2.285 30 1 IEEF CO[C@@H]1CC[C@@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2 95898489 KLTTUROVXNDFDZ-RLLQIKCJSA-N 429.517 2.214 30 1 IEEF C#CCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)c1ccc(C)c(F)c1 96174896 SBPVCUIHIUIADA-FQEVSTJZSA-N 444.484 2.077 30 1 IEEF Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(C#N)cn4)cc[nH]c3=O)nc12 29040935 AIDPYGNJDVIIOF-UHFFFAOYSA-N 444.499 2.244 30 1 IEEF N#Cc1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCS(=O)(=O)CC2)[nH]1 29046720 IRZATOLKYBKBAO-UHFFFAOYSA-N 425.514 2.203 30 1 IEEF N#CCCN(CCC#N)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccccc1F 82151433 VKIWQZBFSXGBBD-INIZCTEOSA-N 449.490 2.254 30 1 IEEF O=C(c1ccccn1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95866457 FPWLRFZHZVOXTR-GNKBHMEESA-N 437.499 2.293 30 1 IEEF C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=C(NCCS(=O)(=O)O)C3=O 100921103 VNBMBKJPEWZCPD-QFIPXVFZSA-N 441.461 2.207 30 1 IEEF N#Cc1ccc([C@@H](Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1 209366199 IQJMKRMGKMJWQI-MRXNPFEDSA-N 448.302 2.327 30 1 IEEF CNC1CCN(C(=O)CN(c2ccc(C#N)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 1772617281 GICVNMFFKQCJLA-UHFFFAOYSA-N 426.542 2.272 30 1 IEEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)C(=CCO)OC(C)=O)[C@@H]12 2356595825 UVQXRXOCNNIDKR-CWJKEVGVSA-N 448.468 2.053 30 1 IEEF C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1 13478671 JLWVFXZQMVPNFD-HYBUGGRVSA-N 432.480 2.464 30 3 IEEF O=C(c1cnccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO 95797717 XVHSXEOZZAOXRA-GIFXNVAJSA-N 444.535 2.220 30 1 IEEF CN1CC[C@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2C2CC2)C1=O 219532393 HHCOWQRJZDPTRG-HVMXPJQXSA-N 434.471 2.042 30 1 IEEF N#Cc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(C#N)c3)C(=O)[C@H]42)c1 254130820 GZQWFNJRACDGTN-BGJURXJTSA-N 448.438 2.157 30 1 IEEF Cn1nc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(I)c1C(=O)O 587179922 JDOFJSFDMWLHFW-UHFFFAOYSA-N 428.577 2.186 30 1 IEEF COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4ccccc4F)C[C@@H]23)cc1 95796849 JQIVWCFXIXDPKG-QZNHQXDQSA-N 437.471 2.027 30 1 IEEF COCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Cc4ccccn4)CCCCN3[C@H]2CO)cc1 95874581 FBEYEKZHBIXGQL-RMTZWNOUSA-N 433.552 2.073 30 1 IEEF N#Cc1nonc1COc1ccc2c(c1)[C@H]1CN(C(=O)C3CCCCC3)CC(=O)N1CC2 299831596 QWPHIOYCOVATTA-OAQYLSRUSA-N 435.484 2.369 30 1 IEEF C#CCOc1ccc(C(=O)N[C@H]2CN(C(=O)Nc3cccc(OC)c3)CCC[C@@H]2O)cc1 2356876301 ZJGWAGTXMVINLQ-VXKWHMMOSA-N 437.496 2.494 30 1 IEEF CCO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H](C)COC)C[C@]1(C)N 45301517 AJRDZROBNGPJBY-WAVONQRYSA-N 448.495 2.366 30 1 IEEF NS(=O)(=O)c1cc(C(=O)O)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896477 PUGCCMCVDFHLKZ-UHFFFAOYSA-N 447.321 2.111 30 1 IEEF CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)N(C)c1nc(-c2ccc(F)cc2)cs1 1772616556 UFXZVAUJVJELBT-BPUTZDHNSA-N 435.477 2.295 30 1 IEEF CC(C)(CS(=O)(=O)c1ccc(-c2cncc(Cl)c2)cc1)C(=O)N[C@H](C#N)CC(N)=O 1857572092 XESNKKPXBWENOI-INIZCTEOSA-N 448.932 2.086 30 1 IEEF COc1ccc(-c2c(C#N)c(O)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1 1650957 JVFSFNVFNFLTKC-UHFFFAOYSA-N 436.449 2.214 30 1 IEEF CCCCCCCCCCCCNC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 49771418 VDTPBYBUCBOTNQ-SUWCGCSTSA-N 448.568 2.065 30 1 IEEF CCCOC1=CC(=O)/C(=C/Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)C=C1 103995145 FCTREUFBJOUGHD-FOCLMDBBSA-N 434.514 2.461 30 3 IEEF C/C=C(\C)C(=O)C[C@@H]1C2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@]12O[C@H](C)CC[C@H]2O 299815426 JKRPQALLNGSXLZ-UPQYBXLFSA-N 432.469 2.098 30 1 IEEF CC(C)C[C@H](NC(=O)c1cccc(NC(=O)N2CCC(N(C)C)CC2)c1)C(=O)NCC#N 82061571 WEQFALJPPSMCFX-FQEVSTJZSA-N 442.564 2.029 30 1 IEEF O=C(NCC#Cc1ccc2ncnc(O)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O 144968850 HZMFMIIYPNCSQI-UHFFFAOYSA-N 447.401 2.000 30 1 IEEF O=C(CN1C(=O)C2(OCCCCO2)c2cc(Cl)ccc21)Nc1ccc(C(=O)NO)cc1 473106861 YKBUUTUVCILUNX-UHFFFAOYSA-N 445.859 2.424 30 1 IEEF C=C1[C@@H]2O[C@@H]3C=C(C)[C@]4(c5ccc(F)cc5C[C@@H]5CCCN54)[C@@H](O)[C@]3(CO)[C@@]1(C)C[C@H]2O 963119757 ZCKUZXWPXXGHRC-KNOGVKMZSA-N 441.543 2.436 30 1 IEEF O=C(N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccc2cc[nH]c2c1 40766656 MUGBELSZVRRSIR-IEBWSBKVSA-N 425.510 2.398 30 1 IEEF CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC[C@@]1(C)N 71281740 AVBABTJLTXDDSB-MNQDVBFDSA-N 432.452 2.112 30 1 IEEF COc1cc([C@H](O)CN2CCN(CCc3ccc4c(c3)COC4=O)CC2)c(F)cc1C#N 113486314 ONCPSIXPWLFIPY-JOCHJYFZSA-N 439.487 2.270 30 1 IEEF O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NO 13808279 FEWWJFPIJXNCFE-UHFFFAOYSA-N 433.364 2.310 30 1 IEEF CCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@H](O)CO 62592200 IACXMECMZISNLR-SJORKVTESA-N 428.459 2.298 30 1 IEEF in-vitro Cc1ccc(CN2CCC(c3noc(CN(C)c4ncc(C(=O)NO)cn4)n3)CC2)cc1 1857579537 DSDPQMCYEOZWTA-UHFFFAOYSA-N 437.504 2.303 30 1 IEEF CC(=CCOc1ccc(CCNC(=O)C=CS(C)(=O)=O)cc1)C1=CC(=O)C(C)(C)O1 2356455721 GIXCQHBTEXKBSX-UHFFFAOYSA-N 433.526 2.491 30 1 IEEF CC(C)(C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1 61903012 RFFVPMLBTKZLIJ-QFIPXVFZSA-N 425.510 2.332 30 3 IEEF CCCCCC[C@H]1C(=O)N[C@H](C(=O)NC)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO 26637797 MTBJWVRZEFKYMZ-AABGKKOBSA-N 433.549 2.341 30 1 IEEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc(Br)c[n+]1[O-] 587889962 IAESAJHJDUHXLN-UHFFFAOYSA-N 430.089 2.077 30 1 IEEF CC(C)(CS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)N[C@H](C#N)CC(N)=O 1857539937 IWBRTOLFTPCBJH-HNNXBMFYSA-N 449.479 2.315 30 1 IEEF O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c3c(nc4ccccc24)COC3)cc1 28821972 VCLBYIDCEBFPME-RBBKRZOGSA-N 447.491 2.496 30 1 IEEF C#CCN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)NCc2cccnc2)cc1 72109990 VVCIVKBXTMYDPD-UHFFFAOYSA-N 427.468 2.352 30 1 IEEF CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95701679 HPDDLJUNDLOXID-FVJLSDCUSA-N 448.585 2.085 30 1 IEEF O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1 95869206 GAOFVJSIDNGGCL-LSQMVHIFSA-N 436.552 2.152 30 1 IEEF CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1[C@@H](O)c1ccn[nH]1 219482201 DRMPXSHHMSIQBB-BTYVIFEQSA-N 435.459 2.147 30 1 IEEF COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c([N+](=O)[O-])c2)[C@H](C)C(=O)NO)cc1 13440802 SKFPUMSNQFTCEZ-LLVKDONJSA-N 443.865 2.342 30 1 IEEF Cc1ccccc1[C@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1 13756724 ORFNPOYNWDWXEI-AABGKKOBSA-N 442.537 2.475 30 1 IEEF CC(=O)OC[C@H](C)C1=C(OC(C)=O)[C@@H](O)C2=C(C1=O)[C@@H]1C[C@H]3C(C)(C)CCC[C@]23C(=O)O1 49792852 OHBCQBLMPCGYAH-JDDGANCYSA-N 446.496 2.385 30 1 IEEF C[C@@H]1CN(c2noc(C(F)(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1 84742147 IPMIRPYUNFWKRA-GFCCVEGCSA-N 446.393 2.439 30 1 IEEF CCCNC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccc(OC)c4)cc3)[C@@H]2C1 95795474 HWTLLAZAXGMWGF-LSQMVHIFSA-N 447.535 2.186 30 1 IEEF CC(C)[C@@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)B1OC(C)(C)C(C)(C)O1 169979768 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GZBXCCCGVZBCNA-RARDXLECSA-N 429.517 2.070 30 1 IEEF CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](O)[C@]34O[C@]3(C)C(=O)O[C@H]4/C=C(\C)CC[C@@H](OC(C)=O)[C@@]12C 169293394 YXCIOULYFUHQTK-LBVBNWCSSA-N 448.512 2.376 30 1 IEEF C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O 38560549 JSXKRCUMUDUIGE-HZWKRDQHSA-N 434.529 2.179 30 1 IEEF biogenic,in-vitro C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ncc(C#Cc3ccc(F)cc3)cc2C1=O 95711033 XFVCUIPREYYTQX-HYFFOGBASA-N 425.504 2.402 30 1 IEEF CC[C@H](C)C(=O)O[C@]12[C@H](O)[C@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@H]4C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C 2356336351 LSIXYKVIRINGAR-WJOUYISDSA-N 432.557 2.412 30 1 IEEF CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)N2CCOCC2)sc2c1CCC(C)(C)C2 28565541 NQESGWXXYKXKQW-UHFFFAOYSA-N 445.563 2.343 30 1 IEEF CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95699950 OVXTUXLMLPWPFB-BBTUJRGHSA-N 444.576 2.361 30 1 IEEF CC(=O)OCC(=O)[C@@]12ON(C)C[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]12C 118922721 LIFDLVXCWWQBGC-XKGGRSALSA-N 443.540 2.239 30 1 IEEF CC1(C)O[C@@H]2C[C@H]3[C@@H]4C=C(F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 299853121 GAZQXPXVWOYDFQ-JDBBSPJRSA-N 432.488 2.400 30 1 IEEF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1cccc(OCc2no[n+]([O-])c2C#N)c1 27622091 VTWGULVUKFAIBE-WENBPLFZSA-N 440.412 2.180 30 1 IEEF C[C@@H](O)[C@H](N)/C(O)=N/S(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)cc3c2)c1 95593029 BTVLHQLQEFSMDM-QGHHPUGFSA-N 434.905 2.491 30 1 IEEF CO[C@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)CCCC(=O)N(C)C[C@@H]1O2 95898453 QFSKOESEFSVCGT-YYWHXJBOSA-N 429.517 2.214 30 1 IEEF Cc1ncc(CN[C@@H]2CCN(CCn3c(=O)ccc4ncc(F)cc43)C[C@@H]2F)cc1C#N 169354093 VRBWHVVDAHGDLJ-VQTJNVASSA-N 438.482 2.313 30 1 IEEF CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@@H]1O2 95898672 WNHZFTQVONQUSH-UHMOLFJZSA-N 429.517 2.070 30 1 IEEF CN1C(=O)C(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21 219318753 MQKJSVBPRAMRJU-SUWCGCSTSA-N 446.482 2.343 30 1 IEEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@H](OC(C)=O)[C@H](O)C[C@]4(C)[C@H]2[C@H](OC(C)=O)C[C@@]1(O)C3 2356647283 GZSJTCUGXULIIY-PIHXBZNOSA-N 434.529 2.323 30 1 IEEF Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@H]5C[C@@H]4[C@@H]4C[C@H]54)c(F)c3)cc21 220466408 FUXYTNBGQFZKOD-MPYHZQTKSA-N 446.482 2.485 30 1 IEEF C=C[C@H]1CN2CC[C@]3(O[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC)C(=O)Nc1cccc(OC)c13 238775837 WJALLKXSRQIWHF-ATOZLQQRSA-N 428.485 2.416 30 1 IEEF CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC#N 621428575 AMZICDYMVZSMJK-NHCUHLMSSA-N 436.512 2.305 30 1 IEEF CN(CC#CCN1CCCC1)C(=O)CCCCCNC(=O)CCNC(=O)OC(C)(C)C 27857455 FCBDFICRUKNKER-UHFFFAOYSA-N 436.597 2.135 30 1 IEEF Cc1nnc([C@H]2C[C@H](S(=O)(=O)c3ccccc3Cl)CN2c2ccnc(C#N)n2)o1 168492493 ITYHJMUXLAOIPR-GXTWGEPZSA-N 430.877 2.487 30 1 IEEF CN1CCN(c2ccc(-c3ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc3)cc2)CC1 169708172 TWMDPMMQGPOXNB-QHCPKHFHSA-N 445.585 2.347 30 1 IEEF COc1cc2c3c(c1)O[C@](/C(=N/NC(N)=S)c1ccccn1)(c1ccccn1)[C@@H](C2)C3=O 587449795 CWQCTNQWZQFNOR-JQMHJICMSA-N 445.504 2.366 30 1 IEEF CN(C)C(=O)[C@H](CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 1772600456 MDDOBWSLPUGYEP-HNNXBMFYSA-N 444.344 2.074 30 1 IEEF C=CCNC(=O)[C@](C)(c1ccccc1)N(CCCN1CCOCC1)C(=O)c1cccnc1 28953284 NKGFACRQRGQAEI-VWLOTQADSA-N 436.556 2.464 30 1 IEEF O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)s1 28963477 NDDBGRAAXATVPM-UHFFFAOYSA-N 444.538 2.440 30 1 IEEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CC[C@@](C)(COC(C)=O)[C@H]1C=O 40420589 HNKDUUDWOTVMPV-QITKAHHGSA-N 446.496 2.181 30 1 IEEF C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4C(=O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O 95911650 LVHNVODDFAIJER-NRWHSTDNSA-N 434.529 2.179 30 1 IEEF biogenic,in-vitro N#C[C@@H]1CN(C(=O)O[C@@H]2CCOC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 205048393 UCLYZYIDGIMUDK-QBIMZIAESA-N 442.451 2.177 30 1 IEEF C=CCOc1ccc([C@@H]2c3c(n[nH]c3O)C[C@](O)(OCC)[C@@H]2C(=O)OCC)cc1OC 299816183 SNBPENMFILLKFM-LZNRXBQRSA-N 432.473 2.281 30 1 IEEF N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1[N+](=O)[O-] 473155196 QBRMKZCCAMZLKI-DNTJNYDQSA-N 439.348 2.081 30 1 IEEF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(Cl)nc(C#N)c3[nH]2)c1 587232451 XEPMAUCWXIPLKT-UHFFFAOYSA-N 426.864 2.430 30 1 IEEF C[C@@H](F)CNc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772625983 JNICTEJYEKCSES-SJKOYZFVSA-N 443.458 2.296 30 1 IEEF COc1ccc(N=C2S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@@H](O)[C@@H]3N2Cc2ccc(F)cc2)cc1 2356482238 JKGLYRUJTULDFV-LCWAXJCOSA-N 445.516 2.035 30 1 IEEF CO[C@@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)C(=O)[C@H](O)[C@]1(COC(C)=O)[C@@H]2CCC[C@@]12CO2 2356765318 KWYPDYJVSNSDPA-KXTNOPMNSA-N 434.485 2.398 30 1 IEEF C[C@@H]1CN(c2ccc3c(c2)OCO3)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1 43202259 WWNQYNHRFUFYFD-BHIYHBOVSA-N 438.528 2.431 30 1 IEEF CN(Cc1nc(C2CCN(Cc3ccc(F)cc3)CC2)no1)c1ncc(C(=O)NO)cn1 1857560167 IHPHEPNVDUTVLP-UHFFFAOYSA-N 441.467 2.134 30 1 IEEF C=CC[C@]12C=C(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1C(/C=C/C)=C[C@@]2(OC)C(=O)C1(OC)OC 14557706 JSAXPXNTZVWWDV-BRUFETCZSA-N 448.512 2.357 30 1 IEEF CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)[C@@H](C)CC)CC2)cc1 28861988 CBEZXYHTYKUDTE-KRWDZBQOSA-N 449.573 2.056 30 1 IEEF COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O3)cc1 95715881 RCSFXXBMTWWUDB-IXFSTUDKSA-N 437.540 2.272 30 1 IEEF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3cccc(C#N)c3)cc21 205479999 YTLVRUQLTNNDQH-XMSQKQJNSA-N 447.583 2.477 30 1 IEEF C=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@](C)(O)C(=O)C=C[C@@H](C)C[C@H]2OC(=O)C(=C)[C@H]21 2356477444 WNDICIQYTOGEOM-ZLBGYIBDSA-N 434.485 2.056 30 1 IEEF C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccncc2C#N)cn1 68250904 JVGLCNLAIQFPNA-GFCCVEGCSA-N 446.393 2.439 30 1 IEEF CC(=O)OCC1=C[C@H](O)[C@@]2([C@@H](O)/C=C(C)/C=C/C=C(\C)CC/C=C(/C)CO)O[C@H]2C1=O 136119202 LHMNMGQVKTZDNX-CVKZGLDPSA-N 432.513 2.086 30 1 IEEF Cn1cc(/N=C(\O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CC[C@@H](O)C2)n1 148604930 NMJAEFMQTZJCBR-OAHLLOKOSA-N 448.487 2.069 30 1 IEEF CCCCCCCCCCCCCCNCCNC(=O)C[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1 1857612873 OWKVXTZTIXCWKS-KOVSNXQUSA-N 444.657 2.391 30 1 IEEF CCCCNC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccc(N(C)C)cc1 1857764560 IHUFKRMPDWCPHH-UHFFFAOYSA-N 426.517 2.430 30 1 IEEF C=C[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 2356381335 JGSKXHVNDZFORI-MGRNKWFYSA-N 432.488 2.195 30 1 IEEF CC(=O)OC[C@@H](OC(C)=O)[C@H]1OC(=O)C(=NNc2ccccc2)C1=NNc1ccccc1 2356426677 FXWGBVKUVFLSPJ-WIYYLYMNSA-N 438.440 2.343 30 1 IEEF N=C(N)c1ccc(/C=C\C(O)=N/CC(O)C/N=C(O)/C=C/c2ccc(C(=N)N)cc2)cc1 64251856 JICJYMDYDRTCLP-JTAXDKCCSA-N 434.500 2.255 30 1 IEEF CC(C)[C@H](S)C(=O)N[C@@]1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)C[C@@H]2CC[C@@H]1C2 100760849 DLLWEEYOIQTAHB-JHFDAFLKSA-N 434.558 2.134 30 1 IEEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@@H]2O[C@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@H](OC(C)=O)C1 14971661 QFVLPFJFNHETFU-RQMVWPFUSA-N 446.452 2.420 30 1 IEEF biogenic CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95735202 MNKHAAOLWRLKCW-CSODHUTKSA-N 442.560 2.113 30 1 IEEF COCCOC(=O)N1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1 205056131 PJBGFZIHCTUJCB-CXAGYDPISA-N 430.440 2.034 30 1 IEEF COCCNCc1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC(C)(C)O)cc1-2 219493910 QJZUXBLCVIQZGC-UHFFFAOYSA-N 426.492 2.079 30 1 IEEF C=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@](C)(O)C(=O)C=C[C@@H](C)C[C@H]2OC(=O)C(=C)[C@H]21 2356477443 WNDICIQYTOGEOM-VKBRBPRPSA-N 434.485 2.056 30 1 IEEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(Cl)ncnc3[nH]2)cc1 586959026 MXBAYGHCYVSHEL-UHFFFAOYSA-N 426.882 2.253 30 1 IEEF N#Cc1cnn(C2(c3nc4ccc(N5CCC[C@@H](C(=O)N6CCCC6)C5)nc4[nH]3)CC2)c1 1772605207 IMGQLNRTKDJDFD-QGZVFWFLSA-N 430.516 2.402 30 1 IEEF COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CCCCN(C)C)C(=O)NO)cc1 13764138 MCNVXBJRJXJQBP-OAQYLSRUSA-N 449.573 2.492 30 1 IEEF N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(CC2CC2)C1 13918411 BPQMLXHICRTFEQ-QPPBQGQZSA-N 430.593 2.316 30 1 IEEF NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccccc3)cc12 14960756 ISCSYIIAJTXZIG-UHFFFAOYSA-N 447.904 2.069 30 1 IEEF CC[C@H]1[C@H]2[C@@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC(=O)[C@@]23OC)O[C@]12C=C(C)C(=O)O2 40943362 AYAJDGKYRMESJM-SBBDGTHUSA-N 431.485 2.084 30 1 IEEF biogenic,in-vitro C=C(CO)C(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@H](OC(=O)[C@@H](C)CC)C[C@]21C 2356665387 FHXZHXYEUJMURM-KROAHJEVSA-N 448.512 2.091 30 1 IEEF C=C1CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@H]4C)[C@@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](O)[C@H]2C1=C 238746889 QXNQBFTWZZTGHQ-AVWHQARQSA-N 428.481 2.228 30 1 IEEF N#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)CO)nc3)n2)cnc1N1CC[C@H](F)C1 1772643853 AYQFDNXVIZANTF-HNNXBMFYSA-N 434.435 2.028 30 1 IEEF CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 167355977 KUWGSNAXZXLPHP-KRWDZBQOSA-N 431.471 2.429 30 1 IEEF C=CCc1ccccc1OC[C@H](O)CN[C@@H](C)CO[C@@H](C)CO[C@@H](C)COC[C@@H](C)N 169290064 WGFQNLLQPZNKGH-YPSHPOCOSA-N 438.609 2.307 30 1 IEEF C#CCN1C(=O)[C@@H](C(=O)OCC)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccc(C)nc21 587398383 GAVCYBSSHXHDQP-CYFREDJKSA-N 433.464 2.300 30 1 IEEF CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CC[C@H](N)C1 653840717 RSWXZPSJDXQRBT-HNNXBMFYSA-N 431.504 2.415 30 1 IEEF CC(C)(C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1cccc(C#N)c1)c1ccccc1 61902435 AYDUPPVGSRURBE-JOCHJYFZSA-N 425.510 2.332 30 3 IEEF N#Cc1ccc(CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1 28640263 YRQVFVPVAUKNHM-VXKWHMMOSA-N 445.548 2.336 30 1 IEEF C[N+](C)(C)[C@H](Cc1cc(Br)c(O)c(I)c1)C(=O)O 95560174 JRMILWBTUZMVEQ-SNVBAGLBSA-O 429.072 2.461 30 1 IEEF O=C(NO)c1cccc(-c2cn([C@@H]3C[C@H](C(=O)O)N(CCCc4ccccc4)C3)nn2)c1 653721531 YVHHXROATFMUDA-TZIWHRDSSA-N 435.484 2.397 30 1 IEEF CC(=O)O[C@H]1CCC(C)=C[C@H]2OC(=O)[C@@]3(C)O[C@]23[C@@H](O)[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C 2356334065 YXCIOULYFUHQTK-SBXIPZKDSA-N 448.512 2.376 30 1 IEEF C=CCOc1cccc([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c1 2263015 RHBYURSBFSOWBA-RTWAWAEBSA-N 438.480 2.128 30 1 IEEF C/C(=C\COc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1)C1=CC(=O)C(C)(C)O1 14769734 GIXCQHBTEXKBSX-VKFAFFLXSA-N 433.526 2.491 30 1 IEEF O=C(N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1 36185298 GMSMRDONKXHVKL-PKOBYXMFSA-N 425.510 2.398 30 1 IEEF COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)c1 95583465 ZIYQBTVQWQURSW-LJQANCHMSA-N 430.512 2.314 30 1 IEEF CN(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)NC4CCCC4)CCCCN3[C@H]2CO)cc1 95874630 QNXDHZLMYFAEPW-DSITVLBTSA-N 438.616 2.476 30 1 IEEF C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O 95919439 UFVJYJLTYWQZSR-HZWKRDQHSA-N 434.529 2.179 30 1 IEEF biogenic,in-vitro CC1=CC=CN2C(=O)C(=C\c3sc(S)nc3O)/C(=N/CCCN3CCOCC3)N=C12 13638973 CMHQEIAKIOUHDD-NUOPWSFOSA-N 445.570 2.356 30 1 IEEF C=C(C)C(=O)O[C@H]1C[C@]23[C@@H](O)OC[C@](c4ccccc4)(CC[C@H]2O)[C@@H]3[C@H]2OC(=O)C(=C)[C@H]12 238747623 ZIRJPOSBPXPZIL-MPRSUDPESA-N 440.492 2.020 30 1 IEEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]1(COC3=O)[C@@H](C=O)[C@@](C)(COC(C)=O)CC[C@H]1OC(C)=O 2356467219 HNKDUUDWOTVMPV-KCQPBDOOSA-N 446.496 2.181 30 1 IEEF N#Cc1cccc([C@@H](NC2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)c1 1772585420 GAJGTZGPVVKZRU-QFIPXVFZSA-N 429.532 2.283 30 1 IEEF NS(=O)(=O)c1cccc(/N=C/c2ccccc2/C=N/c2cccc(S(N)(=O)=O)c2)c1 1772615464 DMCHSWGFRVWAFI-RNIAWFEPSA-N 442.522 2.483 30 1 IEEF N#Cc1ccc(CC(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4[nH]c(=N)nc(O)c34)cc2)c1 1857614328 ZVNRPTCYZJBJNB-UHFFFAOYSA-N 442.435 2.418 30 1 IEEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](O)[C@](C)(O)C[C@H]2C=C(C(=O)O2)[C@H](OC(C)=O)C1 2356798974 TVJBHYSIIHBGNQ-ZAWGFQLRSA-N 448.468 2.163 30 1 IEEF CCN[C@@H](CC(C)C)C(=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)C(=O)CS 34801709 WGUOMVALEOXXIU-SQNIBIBYSA-N 443.654 2.346 30 1 IEEF CN1CCN(S(=O)(=O)c2ccc3[nH]cc(/C(O)=N/C4CCCCCC4)c(=O)c3c2)CC1 34861244 PWPGQDOPVZQPTP-UHFFFAOYSA-N 446.573 2.492 30 1 IEEF Cc1nc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@](C)(F)CO3)no1 219445243 JASCOAPMRJUIMY-WOJBJXKFSA-N 428.445 2.437 30 1 IEEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCCN2CCOCC2)nc1 587887652 WWRZYJGVPCLICH-UHFFFAOYSA-N 447.366 2.843 30 1 IEEF NS(=O)(=O)c1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896507 QRBXWPOMEDQOGB-UHFFFAOYSA-N 441.292 2.049 30 1 IEEF COc1cccc(-n2cc(/C=C/C(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)nn2)c1 653771360 AUFDKUGUZQFYIX-ZHACJKMWSA-N 438.465 2.419 30 1 IEEF C=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@H]1C3 2356389947 LSJBRRZMOVGSIZ-QQXLCKQQSA-N 432.513 2.387 30 1 IEEF C=C(CO)C(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)CC(C)C)C[C@@]21C 2356550302 CZUIWBITAJXBIZ-VADAWIEUSA-N 448.512 2.091 30 1 IEEF CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](N=CN3CCCCCC3)[C@@H]2SC1(C)C 2356741860 XHKFBADIZIDYBU-AESZEHBQSA-N 441.550 2.384 30 1 IEEF NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(N)c4ccccc4nc23)cc1 31841026 LAXUPBAPADZLEF-UHFFFAOYSA-N 434.481 2.185 30 1 IEEF CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95712941 QDLQMLGWTWBKPZ-LLGFUMIMSA-N 436.574 2.085 30 1 IEEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(C(=O)CC2CC2)CC1 222102068 YQRHLLFCBOWEBB-UHFFFAOYSA-N 425.468 2.291 30 1 IEEF COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@H]1CCCN(C=NN)C1 914431362 YQDXLNDLKSCQKX-RPWUZVMVSA-N 446.551 2.291 30 1 IEEF C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)O)cc2c1C=C1NC(=O)[C@H](C)NC1=O 2356561838 ICDCJXUIMDWCFI-DJJJIMSYSA-N 425.529 2.281 30 1 IEEF CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1 103796843 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1 IEEF O=C1C(=O)c2ccccc2C2=C1[C@@]1(C(=O)Nc3c(Br)cccc31)N1NN=NC1=N2 1857555442 AFAQSBXBXZXEAK-IBGZPJMESA-N 449.224 2.330 30 1 IEEF COC(=O)c1ccc(-n2cc(CCCOS(=O)(=O)c3cccc(OC)c3)nn2)cc1 1911579701 JPVWDSDMSDVYNU-UHFFFAOYSA-N 431.470 2.401 30 1 IEEF C=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](OC(C)=O)C[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12 2356605830 SRMBMFNQVJKFFX-OMUMXTOASA-N 448.468 2.089 30 1 IEEF CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@](C)(C=O)[C@@]12O[C@](C)(O)CC2(C)C 2356751132 UGNZPDFYESFDHP-IRHOFKMOSA-N 432.469 2.121 30 1 IEEF CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NO 13544594 YBHTVSIBHATTHP-PMACEKPBSA-N 443.500 2.266 30 1 IEEF in-vitro COc1ccc(-c2n[nH]cc2/C=N/n2c(C)nn(CN3CCN(C)CC3)c2=S)cc1 43061774 QFAXQKMKTAQXNJ-LPYMAVHISA-N 426.550 2.208 30 1 IEEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)O 587917952 WTDKCORXHQECFK-GOSISDBHSA-N 449.912 2.366 30 1 IEEF CCO/N=C/c1ccc(OCCCCCN2CCN(c3cc[nH]c(=N)c3)S2(=O)=O)cc1 1857759312 KJLMLQMGEUJKSI-JJIBRWJFSA-N 447.561 2.481 30 1 IEEF C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@@H]1OC(=O)C(C)C 2356477441 WNDICIQYTOGEOM-QMHPAKCESA-N 434.485 2.056 30 1 IEEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)C(=O)CC1CC1 95716448 LURKYGRIVPEHRH-GSHUGGBRSA-N 439.556 2.322 30 1 IEEF O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1 95797292 XVHSXEOZZAOXRA-OYRHQHFDSA-N 444.535 2.220 30 1 IEEF Cc1nnc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2C(F)(F)CO3)o1 219448065 OZXLEUROYWDLMJ-SFHVURJKSA-N 432.408 2.344 30 1 IEEF C=C1[C@H](O)CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C[C@H](O)[C@@H]([C@@H](O)[C@@H]12)C3(C)C 2356532724 VMOLVZYQIKKQQH-LDGZROQSSA-N 436.545 2.281 30 1 IEEF C=C1[C@@]2(C)C[C@@H]3[C@](C)(O)C4=C(C=C[C@]3(C)[C@@]13C(=O)O[C@H](C)[C@]3(O)C2=O)C(C)(C)OC(=O)C4 2356719157 POGMGKCDTIOBIY-FETFLUBLSA-N 442.508 2.164 30 1 IEEF COC(=O)CN1C(=O)[C@@]2(c3ccccc31)c1c(C)nn(-c3ccccc3)c1OC(=N)[C@@H]2C#N 169691017 UXXWYYVUQUFBPJ-BXKMTCNYSA-N 441.447 2.496 30 1 IEEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@]1(O)C3 238780854 GZSJTCUGXULIIY-HADVILGZSA-N 434.529 2.323 30 1 IEEF N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCC(=O)NCCCc1cccc(n1)Nc1cc2ccn1 1911578441 BUEIIDNJPLCPBE-BXKMTCNYSA-N 446.511 2.182 30 1 IEEF CNC(=O)N(O)[C@@H]1N(N/C=C2\C=C(Br)C=CC2=O)C(=S)SC1(C)C 13120145 FOXLNSAQJVVATQ-AEZGRPFRSA-N 433.353 2.262 30 3 IEEF CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@H]23)cc1 95871394 BUTAAEMUXUTQEB-JQYIIUTOSA-N 431.536 2.219 30 1 IEEF N#C[C@@H]1CS(=O)(=O)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 220707161 VONAFDGGTACLKB-QMTHXVAHSA-N 427.408 2.244 30 1 IEEF CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]12 254128187 IQJRRHANLCJZMZ-UPZUXNHUSA-N 436.455 2.251 30 1 IEEF C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@@H](OC(=O)OCC)[C@@]2(C)O1 27555860 GIGRDMLVEUHHEP-CJPGAICASA-N 440.533 2.130 30 1 IEEF C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3 40874177 YVUFIOMPRJXFAY-KYFVBDFRSA-N 434.529 2.179 30 1 IEEF biogenic,in-vitro CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(/C=N/NC(=S)NC)c(O)c(C(C)(C)C)c1 1857639718 WQEIUGBUEXIEAV-GENGVREBSA-N 447.561 2.309 30 1 IEEF C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12CC=C 14856790 XBKKBTPYPCCCKA-YHDSQAASSA-N 448.512 2.357 30 1 IEEF CC[C@H](C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@H]4C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C 299863861 LSIXYKVIRINGAR-LXXAOEIBSA-N 432.557 2.412 30 1 IEEF CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569007 JMQWRPYJXFRNNT-ICSGCJEQSA-N 425.393 2.359 30 1 IEEF C[C@@H]1OC2(C=C[C@@H]1O)OC1=C(c3ccc(O)cc3)C(=O)C(=O)C(c3ccc(O)cc3)=C1O2 14713781 RJOYVERLYHMZBT-SJCJKPOMSA-N 434.400 2.408 30 1 IEEF biogenic CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/CCCCO 26747797 IYOUUOLNQRWAFX-YXXFYMNXSA-N 447.491 2.271 30 1 IEEF C#CCOc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 226084087 AJSWZVUYUZVZBK-GQWAEJPESA-N 429.839 2.293 30 1 IEEF CCNS(=O)(=O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896915 OEIQBVLQQMGPFT-UHFFFAOYSA-N 426.325 2.397 30 1 IEEF C[C@@H](CO)NC/C=C1\C(=O)CC(C)(C)C[C@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963234970 ROZAJPFXKPACMH-KAFWOPEJSA-N 437.540 2.315 30 1 IEEF CC(C)(CS(=O)(=O)c1ccc(-c2ccccc2F)cc1)C(=O)N[C@H](C#N)CC(N)=O 1857538894 ZPRNBLSUBUSDIJ-HNNXBMFYSA-N 431.489 2.176 30 1 IEEF N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)c[nH]c2c1=O 1857633034 PCYUDHWXQZZBAW-CQSZACIVSA-N 445.296 2.474 30 1 IEEF CC(=O)N1CCN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccccc3F)n2)CC1 82151304 JLTWAYYGNRESLU-UHFFFAOYSA-N 449.490 2.221 30 1 IEEF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2C1 95795590 DOALLTYVODRUPQ-ZDXQCDESSA-N 435.499 2.316 30 1 IEEF CC#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 226089048 ZQFHOZFDCKLZCZ-LSWYUMSHSA-N 445.401 2.307 30 1 IEEF CC(=O)O[C@@H]1CC[C@@]2(O)[C@](C)(CC[C@H]([C@H]3CO3)[C@]23C[C@H](c2ccoc2)OC3=O)[C@@]1(C)O 238777071 KBHRHGRYFQPREI-ZCNZEQCVSA-N 434.485 2.277 30 1 IEEF CC(=O)O[C@@H]1CCC(C)=C(Cl)[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](O)[C@@H]2[C@H](C)C(=O)C=C[C@@]12C 2356459489 NNOZMVMAFQKBIC-PMMQJHHYSA-N 440.920 2.276 30 1 IEEF C=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](OC(C)=O)C[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12 2356605831 SRMBMFNQVJKFFX-OYPPGJOMSA-N 448.468 2.089 30 1 IEEF CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)cc1 35818724 YXUJHGQKTDWIHA-FQEVSTJZSA-N 428.466 2.250 30 1 IEEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(S(=O)(=O)c2ccccc2)C1 222092699 ANBACVWLAHGSDI-UHFFFAOYSA-N 436.497 2.039 30 1 IEEF CO/N=C/Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4CCCN(C)[C@@H]4C3)c(F)c21 26953895 MBYRPETUTXKTBS-HQKBAFDCSA-N 434.443 2.141 30 1 IEEF CS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@@H]2CO 95874860 QHKPGYUJIRFXOU-XPWALMASSA-N 425.554 2.409 30 1 IEEF CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 888075756 POPFMWWJOGLOIF-YREZUZEHSA-N 436.520 2.499 30 1 IEEF CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)[C@H](S)CC(=O)OC 13731984 RXFIBNVNUQIYSK-YTQUADARSA-N 433.574 2.465 30 1 IEEF COc1ccc(/C=N/OC[C@H](O)CNCCCN2CCOCC2)cc1OC1CCCC1 45256766 XJYWLUIIBTWCNR-UVPCLOGWSA-N 435.565 2.040 30 1 IEEF COCC[C@]1(c2nc(NC(=O)c3ncc(C#N)cc3C)ccc2F)N=C(N)OCC1(F)F 96923944 PSPGXNMAHYIESQ-LJQANCHMSA-N 448.405 2.260 30 1 IEEF CCc1ncnc(-c2ccc(C(=O)N3C[C@H](O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 148671986 BWFWDKCSCQHZLJ-INIZCTEOSA-N 449.898 2.485 30 1 IEEF C=C(COC(C)=O)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](OC(C)=O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21 2356648009 LGNNWXPKLOJCAU-DGGDGUMWSA-N 430.453 2.199 30 1 IEEF C/C=C(\C)C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C 17195962 GFAGCYRBGVCTPP-RWXQRNLFSA-N 430.541 2.476 30 1 IEEF CCCCO[C@@H]1C[C@H](C(=O)NCCC#N)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82199092 LZYMRZXEEZHDQZ-WOJBJXKFSA-N 444.532 2.119 30 1 IEEF Cc1ncnc(-c2ccc(C(=O)N3C[C@H](O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 148573832 OXCYLDKQSYHQHD-INIZCTEOSA-N 435.871 2.231 30 1 IEEF CC(C)(C#N)c1cc(N=c2[nH]c(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C#N)c1 1911577986 RJTDRNOTQRMDCY-KRWDZBQOSA-N 446.559 2.271 30 1 IEEF C#CCN1CCC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(C(=O)NO)CC1 13674618 PRJCFROAJDAXAD-UHFFFAOYSA-N 428.510 2.473 30 1 IEEF COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O3)c1 95709258 OUNBOROXDCHKOD-IXFSTUDKSA-N 437.540 2.272 30 1 IEEF CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(CC4CCOCC4)C[C@@H]23)cc1 95875525 FFADYTJPCMLSOJ-GSDHBNRESA-N 425.617 2.251 30 1 IEEF C=CCn1cc(C(=O)N(C)C2CCN(c3cc(OC)nc(C)n3)CC2)c2cc[nH]c2c1=O 1772625234 DKDFRNZFAZHONL-UHFFFAOYSA-N 436.516 2.364 30 1 IEEF CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C 13437598 KQKNCQBWECCFKI-AABGKKOBSA-N 433.549 2.002 30 1 IEEF CN(O)C(=O)c1cc2c(CN3CCC[C@@H]3C(N)=O)cn(Cc3ccc(F)cc3)c2cn1 64559600 XGYYVDZJWSDWDE-LJQANCHMSA-N 425.464 2.135 30 1 IEEF investigational CO[C@H]1CC[C@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2 95898480 ARXXSDYOSSAWCH-DZFGPLHGSA-N 429.517 2.214 30 1 IEEF CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2 95898510 GZBXCCCGVZBCNA-ZSXHRAQDSA-N 429.517 2.070 30 1 IEEF CC(=O)O[C@H]1CC[C@](C)([C@@H]2C[C@H]3C=CO[C@H]3O2)[C@H]2C[C@@H]3C[C@]4(CO4)[C@]12[C@@H](OC(C)=O)O3 238752637 OGTLMHPRRNRHPI-LMMUITBASA-N 434.485 2.447 30 1 IEEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C(=CCO)OC(C)=O)[C@@H]12 2356595826 UVQXRXOCNNIDKR-GFOJFJKKSA-N 448.468 2.053 30 1 IEEF COc1ccc(S(=O)(=O)N2CCC(Oc3ccccc3)CC2)c(C(=O)NO)c1OC 26499577 RFLCSJBVTOHUGE-UHFFFAOYSA-N 436.486 2.055 30 1 IEEF CCS(=O)(=O)c1ccc2oc(/C(Cl)=N/OC[C@@H](O)CN3CCCCC3)nc2c1 43070318 ZVEMONMPKSDWSS-ZCBJIMFGSA-N 429.926 2.385 30 1 IEEF O=C(NCc1ccccc1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO 66157452 CIFXHVPPAHZMEH-IBGZPJMESA-N 428.489 2.457 30 1 IEEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C 95716267 PKRPMWQRKVUTTE-YYDVJCTNSA-N 442.581 2.417 30 1 IEEF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(OC)c4)cc3)[C@@H]2C1 95795352 HWTLLAZAXGMWGF-ARNLJNQMSA-N 447.535 2.186 30 1 IEEF COC(=O)COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(N)=O 587881479 YNJKKFPPXQKKMW-UHFFFAOYSA-N 449.290 2.355 30 1 IEEF COc1cc2nc(N3CCN(C(=O)/C=C/C(=O)c4ccccc4)CC3)nc(N)c2cc1OC 25963680 DZZRILBQFKPYLY-CMDGGOBGSA-N 447.495 2.317 30 1 IEEF COC[C@H](C)c1c(N2CC/C(=N\OC)[C@H](CN)C2)c(F)cc2c(O)c(C(=O)O)cnc12 71340349 QQFCUNHKXDKERE-RTDXDYDTSA-N 434.468 2.315 30 1 IEEF CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95712936 QDLQMLGWTWBKPZ-FIKGOQFSSA-N 436.574 2.085 30 1 IEEF Cn1c(O)c([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O 299833561 QCQQQFUDNMLXRL-OAHLLOKOSA-N 429.429 2.031 30 1 IEEF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/CCN(C)C 26742375 XBTWLFAEKFSCJN-YXXFYMNXSA-N 446.507 2.060 30 1 IEEF C[C@@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)/C(O)=N/S(=O)(=O)c1ccc(F)cc1 27553510 NLRNTDCFSNNBFP-NSHDSACASA-N 425.394 2.312 30 1 IEEF Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@](C)(c2ccccc2)P(=O)(O)O)c1O 38179885 YMGMBGLRDKSMMV-TWIVVOHQSA-N 430.290 2.174 30 1 IEEF in-vitro C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1O[C@H](C(=O)OC)[C@@H](CC(=O)O)C(=O)OC 238780151 YAQKZWSEMYQNQS-QUTZSFRZSA-N 426.506 2.332 30 1 IEEF NS(=O)(=O)c1ccc(N=C2NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)cc1 1857755226 LMASTTSQUHZWAS-YPKPFQOOSA-N 434.886 2.201 30 1 IEEF N#Cc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1 204629736 VMLCDXGHZQRAON-UHFFFAOYSA-N 434.477 2.171 30 1 IEEF C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@H]5OC(C)=O)[C@]3(C2)[C@@H]1O 238771355 ABGYNGKHRAYOJK-BYPWJSGUSA-N 434.529 2.338 30 1 IEEF NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)c3ccccc3)cc12 14960752 BPIQTAJUHXPPEI-UHFFFAOYSA-N 433.877 2.073 30 1 IEEF COCCCn1c(/N=C(\O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCOCC3)cnc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c3cc(C)cc(N)c3O2)c2ccc(C)nc21 587398385 GAVCYBSSHXHDQP-NTKDMRAZSA-N 433.464 2.300 30 1 IEEF N#Cc1c(N)ncnc1N1CC(F)(F)C[C@H]1c1nn2cccc2c(=O)n1-c1ccccc1 1772635317 GNILGFUJOZHSPR-INIZCTEOSA-N 434.410 2.316 30 1 IEEF 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429.517 2.214 30 1 IEEF CC1=NO[C@@H](CN2CC[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C2)C1 220721578 HHAPLZZSRBMWSE-POZUXBRTSA-N 425.468 2.416 30 1 IEEF Cn1c(O)c([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O 299833560 QCQQQFUDNMLXRL-HNNXBMFYSA-N 429.429 2.031 30 1 IEEF C=C1C(=O)[C@]23[C@@H](O)[C@@H]1[C@@H](O)C[C@H]2[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3OC(C)=O 2356399731 FVOCMTWTYAFHJT-SRQWQPDKSA-N 434.529 2.179 30 1 IEEF C=C(C)C(=O)N1C[C@]2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O 8694111 HSLWTNAEZZMYNE-YKSBVNFPSA-N 432.480 2.464 30 3 IEEF COCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Nc4ccccc4F)CC(=O)N3[C@H]2CO)cc1 95796830 JQIVWCFXIXDPKG-FUPPJEDESA-N 437.471 2.027 30 1 IEEF C=C(CC)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103148864 OFCZSFMNUPPAPX-IYACTCEOSA-N 430.541 2.332 30 1 IEEF CC=C(C)C(=O)O[C@]12C[C@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(CO)=C[C@@H]3[C@H]1C2(C)C 2356616760 GFAGCYRBGVCTPP-PUTPTMSISA-N 430.541 2.476 30 1 IEEF CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95874629 QNXDHZLMYFAEPW-ISJGIBHGSA-N 438.616 2.476 30 1 IEEF C#CCCCO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]3CC[C@@H]12 169355760 PCGFASDDDLYJAC-XHQNKIJASA-N 438.524 2.287 30 1 IEEF CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1 13776924 MXPPQWXYSRGIMR-UZLBHIALSA-N 428.533 2.375 30 1 IEEF O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccncc1)NO 40576768 XOKCJVAGWSDSCD-IBGZPJMESA-N 428.489 2.449 30 1 IEEF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H]2C1 95871472 UBARPKRQUIRKCI-CQOQZXRMSA-N 435.499 2.316 30 1 IEEF CC1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1 103240545 YJZKURYVZRISEA-VAMGGRTRSA-N 443.569 2.286 30 1 IEEF CN(C)C(=O)OC1=CC2=C3c4ccc(OC(=O)N(C)C)cc4OC[C@]3(O)CC2=CC1=O 45388530 LKKHWABPHKSOND-JOCHJYFZSA-N 426.425 2.119 30 1 IEEF CN(C)S(=O)(=O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895886 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2.028 30 1 IEEF Cc1ccc(COc2ccc(S(=O)(=O)N3CCC[C@@](C)(O)[C@H]3C(=O)NO)cc2)c(C)c1 253694829 WJLOBHTVOSELPJ-IFMALSPDSA-N 448.541 2.292 30 1 IEEF O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccc(O)cc3)c(=O)c3ccccc32)cc1 1857561900 PWUOLJLDIZJJPB-UHFFFAOYSA-N 431.448 2.279 30 1 IEEF C=CC(C)(C)c1[nH]c2c(C[C@@H](O)C(C)(C)O)cccc2c1C=C1NC(=O)[C@@H](C)NC1=O 2356609953 BGZGVRPXCLBHLM-FZKQIMNGSA-N 425.529 2.281 30 1 IEEF COC1=C[C@@H]2C3=C([C@@H](NC(=O)CC(C)=O)CCc4cc(OC)c(OC)c(OC)c43)[C@@H]2C1=O 2356787293 UMXLNCVITIMMEP-LAPQFRIASA-N 441.480 2.235 30 1 IEEF C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@@H]1OC(=O)C(C)C 103549091 WNDICIQYTOGEOM-SNUAIDGUSA-N 434.485 2.056 30 1 IEEF biogenic,in-vitro C/N=C(\[C@H](C=N)NC(=O)c1nc(-c2ccccc2F)sc1N)N1CC[C@@H](N)[C@H](F)CC1 261172629 UCEPDIBPDGOATP-CTZYDCDZSA-N 449.531 2.069 30 1 IEEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@H](F)C(C)(C)O 1772645267 KXZCEDGLILHLAT-KRWDZBQOSA-N 425.468 2.346 30 1 IEEF 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2.179 30 1 IEEF CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)cc1 35818728 YXUJHGQKTDWIHA-HXUWFJFHSA-N 428.466 2.250 30 1 IEEF N#Cc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(CO)c1 226124231 ARSMQLBXAZNREZ-YYFZDKIDSA-N 429.839 2.249 30 1 IEEF CC(C)=C[C@@H]1O[C@](C)(C[C@@H]2C(=O)C(C)=C[C@@H]2O)[C@@H]2C(=O)[C@]3(O)[C@H](C)CC[C@@H]3[C@@H](C)[C@]12O 2356535356 WTYGFUKSSZYWBE-VHGPMFQHSA-N 432.557 2.350 30 1 IEEF C=CC(C)(C)c1[nH]c2c(C[C@H](O)C(C)(C)O)cccc2c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c1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2 95710741 FLTFUEUBUAWTRQ-BSRJHKFKSA-N 437.540 2.272 30 1 IEEF N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cccc(F)c2)cc1 169338836 SQJUTVRHANSWMW-PMACEKPBSA-N 438.459 2.477 30 1 IEEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@]1(C)CO1)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C)[C@H]2OC(=O)CC(C)C 2356654769 JKWXXTNYYLHPTN-RKIRYXQYSA-N 446.496 2.154 30 1 IEEF C=C1[C@H]2[C@@H](OC(C)=O)[C@@H]3CC(=O)C(C)=C([C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)CC[C@H]1O)C3(C)C 14763736 QDESMWNHLBUHSX-PXZJYRQQSA-N 434.529 2.489 30 1 IEEF biogenic O=C(CCCNC(=O)OCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO 26507469 MSXHXOSUAWIDNZ-FQEVSTJZSA-N 438.484 2.407 30 1 IEEF CN1C(=O)N(C[C@@H](COc2cccc(-c3ccc(C#N)cc3)c2)N(O)C=O)C(=O)C1(C)C 29341085 OTHBKTUWXHXMSY-IBGZPJMESA-N 436.468 2.493 30 1 IEEF N#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)cc1OC[C@@H]1CCCO1 1772624336 ASSXAJKBWUNBPO-KRWDZBQOSA-N 437.456 2.196 30 1 IEEF CNC[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cncc(OC)c3[C@]2(O)[C@@H]1O 1911572716 IPZKVGILYLBCJN-DMFZTQHLSA-N 443.503 2.431 30 1 IEEF C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]1C[C@H]3O 2356398395 YRWPRVQNSDGOHW-OBONQIAOSA-N 434.529 2.181 30 1 IEEF COc1cc(C[C@@H]2CC#C[C@H](CCNC[C@H](C)O)CC[C@H](O)C[C@H]2OC(C)=O)ccc1O 2356777430 VRCZWFZJASYQEK-RISXONROSA-N 447.572 2.406 30 1 IEEF CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC 3798282 RXFIBNVNUQIYSK-NEWSRXKRSA-N 433.574 2.465 30 1 IEEF C=C1C(=O)O[C@@H]2c3oc(cc3C)[C@@H](OC)[C@](C)(O)C[C@H]3C=C(C(=O)O3)[C@H](OC(C)=O)C[C@@H]12 29042308 GXPJROHGAPZOAA-AZQXYKMHSA-N 446.452 2.374 30 1 IEEF Cc1cc(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc(C)c1O 36185326 MQPIZZYYYNDDAG-QZTJIDSGSA-N 430.526 2.239 30 1 IEEF COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@H]1CCCN(/C=N/N)C1 78938736 YQDXLNDLKSCQKX-VNLZXBPESA-N 446.551 2.291 30 1 IEEF in-vitro COCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)Nc4ccccc4F)CC(=O)N3[C@H]2CO)cc1 95796829 JQIVWCFXIXDPKG-GIWBLDEGSA-N 437.471 2.027 30 1 IEEF C[C@H]1Oc2ccccc2N(CCC(=O)O)C(=O)[C@H]1NC(=O)[C@@H](S)Cc1ccccc1 29481646 RRWODDRPKAWHEH-WNYOCNMUSA-N 428.510 2.301 30 1 IEEF CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569010 JMQWRPYJXFRNNT-WTBBCNCBSA-N 425.393 2.359 30 1 IEEF CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95734836 MNKHAAOLWRLKCW-FIKGOQFSSA-N 442.560 2.113 30 1 IEEF CCN(CC#CCF)CCNC(=O)c1cnc2cc(I)ccc2n1 96905508 AVPNDIAHNWODLH-UHFFFAOYSA-N 440.260 2.259 30 1 IEEF C=C(CO[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)C(=O)OC 100659685 ZLKXBHFJETUNMU-RFQYJGCESA-N 441.524 2.071 30 1 IEEF Cc1c(N2C(=O)C(C)(C)N(CCCS(N)(=O)=O)C2=S)ccc(C#N)c1C(F)(F)F 38269419 LZPRUZAMSHSECE-UHFFFAOYSA-N 448.492 2.276 30 1 IEEF CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1cccc(S(N)(=O)=O)n1 64559205 BPEAQTOVXXWKSB-UHFFFAOYSA-N 435.918 2.171 30 1 IEEF C=CC[C@@H](OC(C)=O)[C@@]12[C@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 195389702 RVGZPANFQPPDPE-SFAZKYJZSA-N 443.496 2.407 30 1 IEEF CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@]1(C)CNC1CC1 653762881 ZQIXOFCQNLQTMQ-XIIPJFCMSA-N 443.479 2.149 30 1 IEEF CC(=CC=C[C@H](C)C=CCC(C)C)[C@@H]1[C@@H](O)C=C(CNCCS(=O)(=O)O)C(=O)[C@@H]1O 2356318263 CIAWIHJSJQKZSE-CJXUKZFBSA-N 441.590 2.052 30 1 IEEF N#CCNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NC(=O)C(c1ccccc1)c1ccccc1 13470941 ZJBCMLOYTLDHGC-QFIPXVFZSA-N 439.519 2.470 30 1 IEEF N#C[C@@H]1CN(C(=O)O[C@H]2CCOC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 220729501 UCLYZYIDGIMUDK-SKDZVZGDSA-N 442.451 2.177 30 1 IEEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NC(=O)CNCCO)c1 587882344 VUJFEROLAQJWGF-UHFFFAOYSA-N 434.323 2.224 30 1 IEEF C=C1NC=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)C(=O)N1Cc1nonc1C 587890806 DRUIIFWHKWMOFW-UHFFFAOYSA-N 446.294 2.334 30 1 IEEF C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@@](CC(=O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@]43C)(C2)[C@@H]1O 95912333 VCNXZJKRQVEODK-QAASTJQLSA-N 434.529 2.179 30 1 IEEF biogenic,in-vitro O=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(C(=O)NO)c1 473096870 CECMVAHDRFWSEO-UHFFFAOYSA-N 431.470 2.149 30 1 IEEF O=C(NO)c1cccc(-c2cn([C@H]3C[C@@H](C(=O)O)N(CCCc4ccccc4)C3)nn2)c1 653919318 YVHHXROATFMUDA-FPOVZHCZSA-N 435.484 2.397 30 1 IEEF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NCC1CC1 1772623856 BHOCTINCNBKMBD-GOSISDBHSA-N 437.479 2.348 30 1 IEEF Cc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 17252265 KCKSNTWIIVFYIL-YXIAPDDASA-N 438.505 2.190 30 1 IEEF NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(OCCc4ccncc4)c32)cc1 29134077 VCOWHBUZIGPHJQ-UHFFFAOYSA-N 437.481 2.119 30 1 IEEF C[C@@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(C#N)c2)C1 95572697 DNRDSQSNTVMZSL-ZDUSSCGKSA-N 438.463 2.306 30 1 IEEF COc1cc(/C=N/NC(N)=S)ccc1OCc1cn(CC(=O)c2ccc(C)cc2)nn1 1857634237 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C=C(COC(C)=O)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](OC(C)=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 103260653 LGNNWXPKLOJCAU-HQZQWKOLSA-N 430.453 2.199 30 1 IEEF COc1cc(O)c2c(c1C(=O)NCc1ccccc1)OC1=CC(=O)[C@@H](C(C)=O)C(=O)[C@]12C 169723289 USXFNYNVKJUMDB-HOYKHHGWSA-N 435.432 2.222 30 1 IEEF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(N1)c1ccccc1OC(=O)[C@@H]2[N+](=O)[O-] 962694551 BKGSXZGXYWGBNF-DHSIGJKJSA-N 440.305 2.251 30 1 IEEF C=CCOc1ccc([C@@H]2c3c(O)n[nH]c3C[C@@](O)(OCC)[C@H]2C(=O)OCC)cc1OC 5543779 SNBPENMFILLKFM-SFGWALBWSA-N 432.473 2.281 30 1 IEEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@H](OC(C)=O)[C@@]2(C)CO[C@H](OC(C)=O)[C@H]21)COC3=O 39596461 FCLJXTKZNMUCAS-FKBPKVMUSA-N 446.496 2.339 30 1 IEEF biogenic,in-vitro CCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1CN 71411268 VNTSZSSSIUXDDI-NGHVNIJNSA-N 434.443 2.490 30 1 IEEF COCCOc1cc2ncnc(NC3=CC(=O)C=C(Br)C3=O)c2cc1OC 136180752 PDTJKGYDMHCNAG-UHFFFAOYSA-N 434.246 2.390 30 1 IEEF CC(C)(O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O 220177030 VHMKWFIBFGYVOC-GOSISDBHSA-N 445.475 2.203 30 1 IEEF COCCNc1cc(NC(=O)N2CCCc3cc(-n4ccnc4)c(C=O)nc32)ncc1C#N 1772580834 KLCGVIUBQBMVPQ-UHFFFAOYSA-N 446.471 2.389 30 1 IEEF C=CC[C@@]12CC(=O)[C@H](OC(C)=O)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@H]1C)[C@H]2O 2356710179 QTLZWMQYCVTVBJ-MFEXJHAFSA-N 432.469 2.370 30 1 IEEF C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)C3 33833876 QIVPXCIOMAEZGZ-CWXKMRCUSA-N 434.529 2.179 30 1 IEEF biogenic,in-vitro Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCN(C(=O)C(C)C)CC1 101550531 AUAKAMVNKLOKLR-HYARGMPZSA-N 428.493 2.014 30 1 IEEF CC[C@]12CC(C(=O)OC)=C3Nc4cc(OC)c(OC(C)=O)cc4[C@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]42 2356334120 ZWUDUCJVIQMXIN-IUBQQYFBSA-N 440.496 2.366 30 1 IEEF O=C(Nc1ccc(S(=O)(=O)[C@H]2CCC[C@@H]2C(=O)NO)cc1)c1ccc([N+](=O)[O-])cc1 1857588814 OIQMFKLUPFKRJF-IRXDYDNUSA-N 433.442 2.295 30 1 IEEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NCC#N)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2356464129 YTBSWTZLBNCNMW-SWGLQFOASA-N 442.556 2.294 30 1 IEEF CC(C)CO/N=C1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]21 34148851 IQJRRHANLCJZMZ-IJBPNXEISA-N 436.455 2.251 30 1 IEEF CC(C)[C@H](S)C(=O)N[C@]1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)C[C@H]2CC[C@H]1C2 253637139 DLLWEEYOIQTAHB-WWDWMHKXSA-N 434.558 2.134 30 1 IEEF COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1OCCCN(CCO)CCO 1857746182 KLDHQQWSFKVLJV-UHFFFAOYSA-N 437.500 2.309 30 1 IEEF Cc1c[nH]c2c(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cccc12 62233001 LZFHYIGXOYFDCJ-IBGZPJMESA-N 435.532 2.318 30 1 IEEF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccn4)cc3)[C@@H]2C1 95877251 SVGNIWFXRRYTAB-RBZQAINGSA-N 439.581 2.056 30 1 IEEF CO[C@@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)CCCC(=O)N(C)C[C@@H]1O2 95898451 QFSKOESEFSVCGT-UIFIKXQLSA-N 429.517 2.214 30 1 IEEF C=CC[C@@H](OC(C)=O)[C@@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169335163 RVGZPANFQPPDPE-AUBLQDKDSA-N 443.496 2.407 30 1 IEEF CC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 253697663 FUMLBBSUGDKFDL-WPDIKKOOSA-N 438.467 2.169 30 1 IEEF CN(C)C1=N[C@H]2c3cc([N+](=O)[O-])ccc3C(=[N+]([O-])O)[C@@H]([C@H]1c1ccccc1)[C@@H]2[N+](=O)[O-] 299849197 WVZSNFDWVORSEC-VXNCWWDNSA-N 425.401 2.357 30 1 IEEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)(C)C)[C@@H]1[C@](C)(O)CC[C@H](OC(C)=O)[C@]1(C)[C@H]2OC(C)=O 2356433714 RSVFIQLZRMUDJC-LEEQMZSCSA-N 438.517 2.312 30 1 IEEF COc1ccc(S(=O)(=O)N(CCn2cccc2)[C@H](Cc2cccs2)C(=O)NO)cc1 13440860 XBULSDYSTODIEW-LJQANCHMSA-N 449.554 2.366 30 1 IEEF CN(O)C(=O)COCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C 29058831 PLGZGEBVJIRKLN-UHFFFAOYSA-N 427.387 2.128 30 1 IEEF CC(=O)O[C@H]1CCC(C)=C[C@H]2OC(=O)[C@@]3(C)O[C@]23[C@@H](O)[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C 2356334064 YXCIOULYFUHQTK-CTYJGUBXSA-N 448.512 2.376 30 1 IEEF O=C(NCCN1CCOCC1)c1nc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)[nH]1 4836250 YLFZKANLUFOXCY-ZTKZIYFRSA-N 446.511 2.325 30 1 IEEF CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 39351796 FPVRUILUEYSIMD-HRUDOODVSA-N 434.504 2.467 30 1 IEEF CC(C)N1CCCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1 219301305 WFHYTCOTCREJLJ-SRYPRDQNSA-N 427.568 2.438 30 1 IEEF C=C1[C@@H]2O[C@@H]2[C@H](OC(=O)/C(C)=C\C)[C@]2(C)CC[C@H]3[C@H](OC(=O)[C@]3(O)OC(=O)/C(C)=C\C)[C@@H]12 238751480 HUQMNTGAGPLUGP-XXLRRPKWSA-N 446.496 2.358 30 1 IEEF CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1CNC1CC1 653760674 OEISWBBXZUSVQD-QEFPVEFJSA-N 443.479 2.149 30 1 IEEF COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)[C@H](C)N)C4)c3c2)cc1C#N 1857571833 SMEKVAPKVDFUPI-KSSFIOAISA-N 431.500 2.322 30 1 IEEF CC(=O)OCC1=C[C@@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)C[C@H](C)[C@]2(O)[C@H]2C=C(C)C(=O)[C@]2(O)C1 2356599814 NFSCEXJSMYPVGG-XXXIVIFUSA-N 432.513 2.101 30 1 IEEF 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COCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1ccnc1/C=N/O 1772570706 CXIVEXJZUFWEIL-KOEQRZSOSA-N 429.521 2.043 30 1 IEEF C[C@@H]1CCC(=O)[C@@H]2[C@H](O)[C@]3(C(=O)O[C@@H]4O[C@@]43C)[C@H](OC(=O)C=Cc3ccccc3)[C@]21C 2356588087 IHDRQAUDJFVFQM-BDMZFNOWSA-N 426.465 2.266 30 1 IEEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1SC(=NCC1CCCCC1)N2Cc1ccc(F)cc1 2356850447 PPYOQRCXWICCFJ-UJMXGEILSA-N 435.565 2.275 30 1 IEEF C=C1[C@H]2C[C@@]3([C@@H]1OC(C)=O)[C@H]([C@@H]1O[C@H]12)[C@@]12CCCC(C)(C)[C@@H]1[C@@H](OC(C)=O)[C@@]3(O)OC2 2356376176 NGGQOCWAVGUKFE-FEHGIAQLSA-N 432.513 2.355 30 1 IEEF C[C@H](CO)/N=C(\N)c1c(Nc2ccc(S(=O)(=O)c3ccccc3)cc2)s[nH]c1=O 34802762 MYGNBWZSSLKQBB-GFCCVEGCSA-N 432.527 2.099 30 1 IEEF CC1=NO[C@H](CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)C1 220995061 GXHDNWXDNQBGRH-INIZCTEOSA-N 440.483 2.129 30 1 IEEF CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCO)cc1 9612905 FVXDZOJIFLOQFR-SFHVURJKSA-N 425.470 2.031 30 3 IEEF CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1 40914747 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430.504 2.003 30 1 IEEF C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C2)[C@@H]1O 95913439 ABGYNGKHRAYOJK-GOSVGWOTSA-N 434.529 2.338 30 1 IEEF biogenic,in-vitro C[C@H](O)CNC1=C(Cl)C(=O)c2ccccc2[C@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962899080 OBIYJTMTNIXRFU-PSIMQFQVSA-N 430.863 2.285 30 1 IEEF CCOc1ccc(NC(=O)C=NN2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 2356742763 ZAFOEJXSDPOZHC-OAQYLSRUSA-N 445.479 2.287 30 1 IEEF N#CCNC(=O)[C@H](Cc1ccc2occc2c1)NC(=O)c1ccc(N2CCOCC2)cc1 82062250 AOXOGRBKPRIFPY-NRFANRHFSA-N 432.480 2.250 30 1 IEEF N#CCCN(CCC#N)C(=O)c1cnc(N2CCOCC2)nc1-c1cccc([N+](=O)[O-])c1 82135276 POPMREJUPIWVNE-UHFFFAOYSA-N 435.444 2.158 30 1 IEEF CC[C@H](O)C=C(C)[C@H](O)[C@H](C)C=CC=CCC[C@H](O)CC1=C(C)C(=O)[C@](O)([C@@H](C)O)O1 2356807715 YAZSJUHQNJFESG-BJXRPZPJSA-N 438.561 2.287 30 1 IEEF CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)O[C@@H]1CC(O)=C(C(C)=O)C(=O)[C@]21C 169323840 QRNZMPZPAKMFKD-PEBXRYMYSA-N 430.409 2.441 30 1 IEEF CC=C(C)C(=O)O[C@]12C[C@H](C)[C@]3(O)[C@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]34)[C@@H]1C2(C)C 2356616759 GFAGCYRBGVCTPP-CKEICFQZSA-N 430.541 2.476 30 1 IEEF Cc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 17252262 KCKSNTWIIVFYIL-CSEOROSGSA-N 438.505 2.190 30 1 IEEF CCOCC1(COCC)Oc2ccc(C#N)cc2[C@@H](N/C(=N\C#N)c2cccnc2)[C@@H]1O 27214533 HSDPUFWNWJKWEP-RTWAWAEBSA-N 435.484 2.077 30 1 IEEF CC1(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC2(C#N)CCS(=O)(=O)CC2)CCCC1 82065740 MABKDLXYDLSCOK-HNNXBMFYSA-N 427.567 2.437 30 1 IEEF CC(C)(O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1 95876956 ZFIDGEARDGICNH-KMDXXIMOSA-N 433.552 2.269 30 1 IEEF CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@](C)(C=O)[C@]12O[C@@](C)(O)CC2(C)C 2356751136 UGNZPDFYESFDHP-VXYJQIMTSA-N 432.469 2.121 30 1 IEEF CCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1CN 71340947 OGHROPGIJCCYIK-MKJBLZNBSA-N 446.479 2.360 30 1 IEEF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(N1)c1ccccc1OC(=O)[C@H]2[N+](=O)[O-] 962694765 BKGSXZGXYWGBNF-JOQOYGCGSA-N 440.305 2.251 30 1 IEEF Cc1c([C@@H](O)CN2C[C@H]3CCN(C(=O)c4ccc(C#N)cn4)C[C@H]3C2)ccc2c1COC2=O 1772630914 CLNGILJCXMENOY-PNCHPQGNSA-N 446.507 2.060 30 1 IEEF COc1ccc(/C=N/NC(N)=S)cc1OCc1cn(CC(=O)c2ccc(F)cc2)nn1 1857631391 POYHEOAZPVSKNN-NUGSKGIGSA-N 442.476 2.055 30 1 IEEF O=C(c1ccccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO 95866957 FPWLRFZHZVOXTR-RMTZWNOUSA-N 437.499 2.293 30 1 IEEF CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(C#N)nc4)cc23)CC[C@]1(C)C(N)=O 146074492 JMSBOVMQNAFXRL-WZONZLPQSA-N 431.500 2.459 30 1 IEEF C/C(=C\C=C\[C@H](C)/C=C/CC(C)C)[C@H]1[C@@H](O)C=C(CNCCS(=O)(=O)O)C(=O)[C@@H]1O 147979203 CIAWIHJSJQKZSE-MXSJZSBOSA-N 441.590 2.052 30 1 IEEF CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1cccc(Cl)c1 13492524 LUDXTOOSADNGBU-MOPGFXCFSA-N 436.940 2.321 30 1 IEEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccc(F)cc3)cnc2O[C@H]1CN(C)C 95711037 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Cc1c(/N=N/c2ccccc2)c(C)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N 299814855 UPWGPMLIPLXQSD-PRMZTMIUSA-N 430.486 2.094 30 1 IEEF C=C1C=C(n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)N2NC=NC2=N1 587885856 VGZJVPFGIMPLMX-UHFFFAOYSA-N 440.294 2.431 30 1 IEEF CC(=O)OC[C@H](OC(C)=O)[C@H]1OC(=O)C(=NNc2ccccc2)C1=NNc1ccccc1 2356426674 FXWGBVKUVFLSPJ-GHTZIAJQSA-N 438.440 2.343 30 1 IEEF CC(=O)OC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1 14594471 YNYQKCNDIDXLPZ-OIUIXCLQSA-N 440.404 2.317 30 1 IEEF O=C(/N=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCOCC1 73170191 NPFUAGBHJBFJCK-WSDLNYQXSA-N 437.412 2.065 30 1 IEEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccc(F)cc3)cnc2O[C@@H]1CN(C)C 95711035 XFVCUIPREYYTQX-PNLZDCPESA-N 425.504 2.402 30 1 IEEF CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1 95795297 VZUXFTGZMHEPAS-WMTXJRDZSA-N 438.549 2.054 30 1 IEEF CC(=O)O[C@@H]1CC[C@]2(O)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@H]([C@@H]3CO3)CC[C@]2(C)[C@]1(C)O 2356693561 KBHRHGRYFQPREI-VPKLCVPRSA-N 434.485 2.277 30 1 IEEF CCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 53296530 RBFVCGYLBAPDHG-UHFFFAOYSA-N 431.489 2.462 30 1 IEEF CO[C@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@@H](C)C(=O)N(C)C[C@H]1O2 95898681 WNHZFTQVONQUSH-WSTLGDPDSA-N 429.517 2.070 30 1 IEEF CO[C@H](C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1 116204808 ZEAUVGIZONYILM-HUUCEWRRSA-N 436.476 2.128 30 1 IEEF COc1cc(CCN2CCN(C[C@@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N 473111554 ABQYVJPTPMJTBN-HSZRJFAPSA-N 435.524 2.439 30 1 IEEF CC(=O)O[C@@H]1CC[C@](C)([C@@H]2C[C@@H]3C=CO[C@@H]3O2)[C@@H]2C[C@H]3C[C@@]4(CO4)[C@]21[C@@H](OC(C)=O)O3 2356427841 OGTLMHPRRNRHPI-KDCZTANCSA-N 434.485 2.447 30 1 IEEF CCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C[C@H]1CN 71332391 CAXDAISHIIPGSN-HUHWAHPSSA-N 440.422 2.125 30 1 IEEF COCCOC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1 219273528 LMLWJCQFTSXFAV-UHFFFAOYSA-N 444.467 2.352 30 1 IEEF C=C(CO[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)C(=O)OC 100659681 ZLKXBHFJETUNMU-IDGWHJHCSA-N 441.524 2.071 30 1 IEEF CC(=O)OCC1=C[C@H](O)[C@]2([C@H](O)C=C(C)C=CC=C(C)CC[C@@H]3OC3(C)C)O[C@H]2C1=O 2356678842 VPTYXVWXRRWDJT-ZFJRXVOLSA-N 432.513 2.324 30 1 IEEF CC(C)/C(O)=N/c1cccc(N2CCN(CCCN3CC(=O)N4CCC[C@H]4C3=O)CC2)c1 13861480 MUECEXHMGCXDKA-NRFANRHFSA-N 441.576 2.276 30 1 IEEF Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3ccc(N4CCNCC4)nc3[nH]2)ccc1C#N 113146024 XGCQSXXDPHVKNA-UHFFFAOYSA-N 440.511 2.488 30 1 IEEF Cc1ccc(N2C(=O)CC(=O)N(/N=C/c3cc4ccccc4n4nnnc34)C2=S)cc1 137032429 VLBIQPNWGARQJQ-WSDLNYQXSA-N 429.465 2.470 30 1 IEEF C=C1C[C@@]23C[C@H](O)[C@]4(O)[C@](C)(COC(C)=O)CC[C@H](O)[C@]4(C)[C@@H]2C[C@H]1C[C@@H]3OC(C)=O 2356819569 FCZMTQMONRFJOT-CVCHTIFQSA-N 436.545 2.117 30 1 IEEF C=C1NC(=O)C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)=CN1Cc1nc(C)no1 587891082 MPZCEIMETJHEEO-UHFFFAOYSA-N 446.294 2.334 30 1 IEEF CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OCCF)cc1 28865130 PUBARVPHTAEUJQ-GOSISDBHSA-N 425.482 2.151 30 1 IEEF C[C@@](CCn1ccc(-c2ccc(-c3ccncc3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O 84619512 XRFCFALKVDYJQY-JOCHJYFZSA-N 441.509 2.276 30 1 IEEF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95699949 OVXTUXLMLPWPFB-UEXGIBASSA-N 444.576 2.361 30 1 IEEF O=C(NO)c1cccc(-c2cn([C@@H]3C[C@@H](C(=O)O)N(CCCc4ccccc4)C3)nn2)c1 653919317 YVHHXROATFMUDA-CTNGQTDRSA-N 435.484 2.397 30 1 IEEF C=C1[C@@H]2O[C@@H]2[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@]3(O)OC(=O)C(C)=CC)[C@@H]12 2356579690 HUQMNTGAGPLUGP-URYCFZHESA-N 446.496 2.358 30 1 IEEF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C#N)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95716468 UIQRRMWKPWNXRZ-WCJKSRRJSA-N 436.512 2.319 30 1 IEEF C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@@H]12 254071103 PCGFASDDDLYJAC-NNKWUYOESA-N 438.524 2.287 30 1 IEEF CC(C)C1=C2[C@@H]3[C@H](O)CC4=C(O)C(=O)[C@]5(O)CO[C@@H]6O[C@H]([C@@H]4[C@@]65O)[C@]3(C)CC[C@@]2(C)CC1 2356323743 MZYPWUICLQBGLO-BDBBRQETSA-N 446.540 2.148 30 1 IEEF O=C(O)/C(=N\C(=O)[C@H](CS)CCc1ccccc1)c1ccc(Cn2cnnn2)s1 12502486 DUKDFMPUZRDWLT-NNLSSIJJSA-N 429.527 2.362 30 1 IEEF in-vivo C=CCOc1cccc([C@@](O)(CC)Cn2nncc2CCCCn2ccc(=O)[nH]c2=O)c1 95556064 ZLKCMQINPNOLHH-HSZRJFAPSA-N 439.516 2.014 30 1 IEEF COCC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccc(OC)cc4)cc3)[C@@H]2C1 95873809 NRYPUBPULDNJPR-OHSXHVKISA-N 448.563 2.493 30 1 IEEF Cn1cnc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(C#Cc5ccccc5)cc4[C@H]32)c1 95877772 RSRRJVYRUQJJIV-KWOQKUFVSA-N 448.548 2.358 30 1 IEEF O=c1cc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CCCO)ccc1-2 1857743861 QYTQRLALJIITKR-HXUWFJFHSA-N 430.460 2.419 30 1 IEEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CCC(O)CC3)C(=O)[C@@]12C 2356762527 CGQSGZRONCWFIQ-FSEJBOMISA-N 441.480 2.462 30 1 IEEF CSCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C 27088362 YLHISSHXLNYLSN-BEFAXECRSA-N 448.589 2.232 30 1 IEEF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C[C@@H](C#N)Cc1ccccc1 29127416 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KSOJRNIWBLEKEZ-VXKWHMMOSA-N 445.523 2.379 30 1 IEEF CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95735069 MNKHAAOLWRLKCW-FVJLSDCUSA-N 442.560 2.113 30 1 IEEF C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccc(C)nc21 587398384 GAVCYBSSHXHDQP-DVECYGJZSA-N 433.464 2.300 30 1 IEEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@@H]2O[C@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C1 14971669 QFVLPFJFNHETFU-JFAJHMOKSA-N 446.452 2.420 30 1 IEEF biogenic CC(C)(C)C(=O)OCOC(=O)[C@H]1N2C(=O)[C@@H](/N=C\N3CCCCCC3)[C@H]2SC1(C)C 101104601 NPGNOVNWUSPMDP-FDYHKHOGSA-N 439.578 2.412 30 1 IEEF world CNC(=O)[C@@]12[C@H]3C[C@H](C[C@@H]3F)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O 1772625761 OSNHJJMUPGAECS-MEELUSRTSA-N 431.411 2.206 30 1 IEEF C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]1(C)[C@@H]([C@H](O)C3)C(C)(C)[C@@H](OC(C)=O)C[C@H]1O 2356662041 ZMYDEPIDSFWDLQ-NYGMMZBPSA-N 434.529 2.179 30 1 IEEF C[C@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)Cc1ccccc1Cl 61896261 BWBLXJCQYIVNIF-HXUWFJFHSA-N 431.901 2.250 30 3 IEEF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C#CC(=O)c1ccccc1 27559149 BQZJPLGZWQPVKM-NLEQELDPSA-N 426.509 2.437 30 1 IEEF CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CN)c3ccccc3)cc21 49089465 VLGIYSJSJHPDHN-KRWDZBQOSA-N 447.499 2.285 30 1 IEEF C[C@@H](NC(=O)c1c[nH]c2ncc(-c3cnc4cc(Cl)ccn34)nc12)C(=O)N1CC(C#N)C1 96258674 YVEQDFBWROHLBY-LLVKDONJSA-N 448.874 2.026 30 1 IEEF CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4)C[C@H]23)cc1 95795208 VZUXFTGZMHEPAS-CQOQZXRMSA-N 438.549 2.054 30 1 IEEF COc1cc(/C=N/NC(=S)Nn2c(S)nnc2-c2ccncc2)cc(OC)c1OC 98084119 ZIXFDGWUYJKSQS-KEBDBYFISA-N 445.530 2.107 30 1 IEEF C=C(C)C(=O)O[C@@H]1C[C@@](C)(OC(C)=O)C(=O)CCC(C)=C[C@H]2OC(=O)C(COC(C)=O)=C21 2356392377 AYGIXFJCJFNCRB-PMAPCBKXSA-N 448.468 2.281 30 1 IEEF C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(=O)CCC)[C@@]2(C)O1 40499104 RZZDZVCWFUILKN-WBBNVTLESA-N 438.561 2.300 30 1 IEEF CN(C)CC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(CC4CCOCC4)C[C@@H]23)cc1 95875527 FFADYTJPCMLSOJ-KKUQBAQOSA-N 425.617 2.251 30 1 IEEF N#Cc1nc(C(=O)NCC2(C(=O)O)CCC2)c(O)c2ccn(Cc3ccccc3)c(=O)c12 169710950 HLNLMYFRAHIUGA-UHFFFAOYSA-N 432.436 2.007 30 1 IEEF Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)cc2n(C)c1=O 13678777 CBNXOSCGWXMGTB-UHFFFAOYSA-N 429.436 2.121 30 1 IEEF CC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95709938 DLFNEOYGIFRSNQ-PONJGIIJSA-N 436.512 2.319 30 1 IEEF C=CCC1=C2C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@]1(CC=C)[C@@H]2OC 2356359010 BCJGWXJOKVMZMK-OSZJIOELSA-N 448.512 2.357 30 1 IEEF C=CCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205319 PZPYBOXEVOXHLN-IBGZPJMESA-N 431.496 2.199 30 1 IEEF COc1cc(-c2cnn(C)c2)cc2sc(Cc3nnc(CC(=O)NC4(C#N)CC4)o3)nc12 149927380 SJWWRVJJAVAZGB-UHFFFAOYSA-N 449.496 2.394 30 1 IEEF CC[C@@H]1CNCCN1/C(=N\C)[C@@H](C=N)NC(=O)c1nc(-c2c(F)cccc2F)sc1N 169699278 PJGGOLHEXAFDQN-OGEYCHCHSA-N 449.531 2.131 30 1 IEEF O=S(=O)(N/N=C/c1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1)c1ccccc1 1617218 JKCGIPKBFKFLJD-YHARCJFQSA-N 442.522 2.311 30 1 IEEF CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95701676 HPDDLJUNDLOXID-FIKGOQFSSA-N 448.585 2.085 30 1 IEEF O=C(c1cnccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1 95797290 XVHSXEOZZAOXRA-SONWIMMPSA-N 444.535 2.220 30 1 IEEF C=CCC1=CC(OC)(OC)C(=O)[C@](OC)([C@@]2(OC)[C@]3(OC)C(=O)C(OC)=C[C@@]32CC=C)C1 2356589470 ZDHDEDPHUKUUAQ-HIGZBPRKSA-N 448.512 2.296 30 1 IEEF CCOC(=O)c1cc(C#N)c(N2CC(/C(O)=N/S(=O)(=O)Cc3ccccc3)C2)nc1C 34846050 AOOWVFPXPVQQGP-UHFFFAOYSA-N 442.497 2.361 30 1 IEEF C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@@H]3OC(C)=O 40420905 MSSKMHWUFIWCPL-FHDAQICNSA-N 434.529 2.179 30 1 IEEF biogenic,in-vitro C=C1N[C@H]([C@H](C)CC)C(=O)NCCc2ccc(OC)c(c2)C[C@H](N)C(=O)N[C@@H]1[C@H](C)CC 2356672455 JUJDIAXAUOWHOV-ICSVOUMCSA-N 444.620 2.286 30 1 IEEF C=CCOc1ccc([C@H]2c3c(O)n[nH]c3C[C@@](O)(OCC)[C@@H]2C(=O)OCC)cc1OC 1653577 SNBPENMFILLKFM-LQBOVUBWSA-N 432.473 2.281 30 1 IEEF N[C@@H](CS)C(=O)Nc1ccc(NC(=O)CCCC(=O)O)c(C(=O)c2ccccc2)c1 13863775 RXMIXLORYURKCC-INIZCTEOSA-N 429.498 2.307 30 1 IEEF O=C(c1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1 95871307 VGMUJRZVOBQFJF-OYRHQHFDSA-N 429.520 2.435 30 1 IEEF CC(=O)O[C@@H]1C=C[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@]4(C)O[C@]34[C@@H](O)[C@H]2[C@H]1C 197405230 REBGLNXHBJDWKB-JPBFFADGSA-N 448.512 2.232 30 1 IEEF CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(C#N)c3F)cnc2N)CC1 1772617518 BBBHEOUFBLBBFQ-UHFFFAOYSA-N 447.478 2.096 30 1 IEEF C#CCCCO/N=C1/[C@H]2CCN3C(=O)N([C@@H](CC)c4ccccc4)CN3[C@H]2[C@H](O)[C@@H]2O[C@H]12 40402142 RVWWMBCELBDBGI-HMHFSDPXSA-N 438.528 2.366 30 1 IEEF O=c1cc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CCCO)ccc1-2 1857743860 QYTQRLALJIITKR-FQEVSTJZSA-N 430.460 2.419 30 1 IEEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(S(N)(=O)=O)c1 587894949 AXHKVMSJLROANB-UHFFFAOYSA-N 427.309 2.360 30 1 IEEF COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)Cn2ccnc2/C=N/O)cc1 1772644551 UQIJVTSCSBYCAK-VULFUBBASA-N 435.484 2.045 30 1 IEEF C#CCN1C[C@@H](NC(=O)c2ccc(Cc3c(C)[nH]c4ccccc34)cc2)[C@@H](C(=O)NO)C1 29127447 UCBHULDBBSNWOP-JTHBVZDNSA-N 430.508 2.236 30 1 IEEF C=CCOC(=O)N[C@H](CC(=O)O)C(=O)COc1cc(-c2ccccc2)ccc1C(N)=O 29215162 VIERHKUAJNHIME-QGZVFWFLSA-N 426.425 2.156 30 1 IEEF N#Cc1nc2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc-2[nH]c1C#N 586944797 WHLJYGZNZRJMKY-UHFFFAOYSA-N 435.494 2.297 30 1 IEEF COc1ccc(S(=O)(=O)N[C@@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)cc1 40833957 KUXYOQWCVFUUPJ-HXUWFJFHSA-N 431.466 2.415 30 1 IEEF Cc1cc(C)c2c(N/N=C(\C#N)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n[nH]c2n1 101708521 KWSPNQNWMUIGBJ-WGOQTCKBSA-N 443.471 2.303 30 1 IEEF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCOCC4)nc3)c(F)c2)C(=O)O1 1857549575 KVHUMHPURBWVLK-XDWZDTHNSA-N 441.463 2.015 30 1 IEEF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95701879 VHFAWLIVIAJBQU-FVJLSDCUSA-N 442.560 2.115 30 1 IEEF CC(C)(C)c1cccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12 586940442 RKZPVMLTNJVKGC-UHFFFAOYSA-N 425.514 2.327 30 1 IEEF CCCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C[C@H]2C1=O 1857765449 WKWJMPGMWAQUAL-NRFANRHFSA-N 446.507 2.314 30 1 IEEF CC(C)=C[C@@H]1O[C@](C)(C[C@@H]2C(=O)C(C)=C[C@@H]2O)[C@@H]2C(=O)[C@]3(O)[C@H](C)CC[C@@H]3[C@@H](C)[C@@]12O 2356535354 WTYGFUKSSZYWBE-CURAQTCGSA-N 432.557 2.350 30 1 IEEF COCC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3ccc(OC)cc3)cc1)[C@@H]2CO 95873810 NRYPUBPULDNJPR-CMTIAEDTSA-N 448.563 2.493 30 1 IEEF CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cnccn3)n2)CC1 220987186 HDLAUQFXLNLFQL-UHFFFAOYSA-N 426.481 2.155 30 1 IEEF C=C1[C@H](OC(C)=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@H]2O 238778550 GLBRPJYMFLHADY-XMZPRCKDSA-N 434.529 2.338 30 1 IEEF COc1ccc([C@H](O)c2nc(/N=C3\NC(=O)N(C)C3=O)n(C)c2Cc2ccc(O)cc2)cc1 14611948 CCRRYZIXIVNNNT-IBGZPJMESA-N 449.467 2.018 30 1 IEEF biogenic O=C[C@H](Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(Cl)cc1 36287417 UNNLCIZRMQCDOZ-FUHWJXTLSA-N 438.958 2.330 30 1 IEEF C=C1C[C@@]23C[C@H](O)[C@]4(O)[C@](C)(COC(C)=O)CC[C@H](O)[C@]4(C)[C@@H]2C[C@H]1C[C@H]3OC(C)=O 2356819570 FCZMTQMONRFJOT-FKUWKEHBSA-N 436.545 2.117 30 1 IEEF O=C(O)c1cc(S(=O)(=O)N/N=C\c2c3ccccc3[n+]([O-])c3ccccc23)ccc1O 5884129 LQUPOPRZGFKHAG-UUYOSTAYSA-N 437.433 2.343 30 1 IEEF CSc1ccc(S(=O)(=O)NCc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1[N+](=O)[O-] 586940890 JIMDQSVFPLGOEJ-UHFFFAOYSA-N 428.455 2.415 30 1 IEEF O=C(NO)[C@@H]1CCCN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1 1857620843 QRQKVQCDKFEWSW-QHCPKHFHSA-N 433.508 2.029 30 1 IEEF O=C(NCC(=O)N1[C@H](C(=O)O)CC[C@@H]1c1ccccc1)[C@@H](S)Cc1ccc(O)cc1 13756708 KROUOYBJLNWSQP-QYZOEREBSA-N 428.510 2.166 30 1 IEEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc2ncc(C#CC3CC3)cc2C1=O 95716439 LURKYGRIVPEHRH-HYFFOGBASA-N 439.556 2.322 30 1 IEEF CO[C@H]1CC[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(Cc2ccncn2)C3=O)C[C@@H]1C 473198016 NAZOMBGGSSUBEQ-NWACYDSMSA-N 430.512 2.488 30 1 IEEF C[C@@H](CO)NC/C=C1\C(=O)CC(C)(C)C[C@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963234972 ROZAJPFXKPACMH-XLAXLEGNSA-N 437.540 2.315 30 1 IEEF CO[C@]1(C)C(C)(C)O[C@]2(C)Oc3c(cc(C=NO)nc3-c3ccccn3)O[C@]2(O)[C@@]1(C)O 2356536724 RBRRCPGDVZJTPN-LNRXMEIDSA-N 445.472 2.093 30 1 IEEF C/C=C(/C)C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C 17195964 GFAGCYRBGVCTPP-JUTBKNNFSA-N 430.541 2.476 30 1 IEEF COC(=O)/C=C/C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 35331574 JNMXHEHRUUPZJH-UMHOCLNPSA-N 438.480 2.327 30 1 IEEF C[C@H](NC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 102931737 RPZVNPALOKAMJH-QMMMGPOBSA-N 431.788 2.452 30 1 IEEF COC[C@H]1OC(O)=C(C=N)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C 13746968 DHQJROWPLUTZEZ-QAIWCSMKSA-N 445.468 2.469 30 1 IEEF C/C(=C/COc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1)C1=CC(=O)C(C)(C)O1 213221415 GIXCQHBTEXKBSX-UYJJELGDSA-N 433.526 2.491 30 1 IEEF CN1C[C@@H](C#Cc2c(Cl)c3c(Cl)cc(C(N)=O)nc3n2[C@H]2CCCNC2)CC1=O 1857605827 ZTSKLXVSNKQDEN-RYUDHWBXSA-N 434.327 2.196 30 1 IEEF C=C(CO)C(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@H](OC(=O)CC(C)C)C[C@@]21C 2356550301 CZUIWBITAJXBIZ-OMAVBRGESA-N 448.512 2.091 30 1 IEEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@H]1CN(C)C 95709201 FISLKFJVTNPNBH-YVHKJVDXSA-N 425.504 2.402 30 1 IEEF CC(C)(O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4cccnc4)CCCCN3[C@H]2CO)cc1 95874531 LKALJELVMMBLGI-TZRRMPRUSA-N 433.552 2.269 30 1 IEEF CC(=O)c1cc(C)cc([C@]2(C)C=C(NC(=O)CCN3CCN(C)CC3)C(=O)CC2)c1O 169323958 BIBFJJGHCWLCSU-DEOSSOPVSA-N 427.545 2.161 30 1 IEEF Cc1ccc(COc2ccc(S(=O)(=O)N3CCC[C@](C)(O)[C@H]3C(=O)NO)cc2)c(C)c1 253694845 WJLOBHTVOSELPJ-IRLDBZIGSA-N 448.541 2.292 30 1 IEEF CC(C)C[C@H]1C(=O)N[C@H](C(=O)NC(C)C)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO 26643530 SUBBKQHMZJMXGH-ZCNNSNEGSA-N 433.549 2.195 30 1 IEEF CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C)C[C@H](C4=CC(=O)OC4)O[C@H](CC[C@]14CO4)[C@H]32 72112514 XWFHCQHFLICJMD-ILXDFJSXSA-N 448.512 2.333 30 1 IEEF in-vitro CC(=O)O[C@@H]1CC[C@](C)([C@@H]2C[C@@H]3C=CO[C@@H]3O2)[C@@H]2C[C@H]3C[C@]4(CO4)[C@]21[C@@H](OC(C)=O)O3 2356427840 OGTLMHPRRNRHPI-ICZPWHJDSA-N 434.485 2.447 30 1 IEEF COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@@H]34)cc2)cc1 95794911 JIIQCTZKSPLLJR-JBRSBNLGSA-N 447.535 2.184 30 1 IEEF C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)OC 200206796 YNMSVISDRQKUQB-PDGVGLMCSA-N 426.506 2.491 30 1 IEEF CCCCc1ccc(C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)nc1 36185300 FCBWCNTWSCYTSN-MOPGFXCFSA-N 429.542 2.265 30 1 IEEF CC1(C)CC=C(c2cc(CCS(=O)(=O)NN)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 103287083 XWZKTFBMSYDUDF-UHFFFAOYSA-N 442.545 2.463 30 1 IEEF Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2C)cc1 254114804 JYJLAZOWRAUFBK-PQFDCJMGSA-N 444.513 2.402 30 1 IEEF C=C[C@@H]1CN2CC[C@]3(O[C@@H]2C[C@H]1C(=COC)C(=O)OC)C(=O)Nc1cccc(OC)c13 2356409030 WJALLKXSRQIWHF-NSQWWGABSA-N 428.485 2.416 30 1 IEEF Cc1ccccc1[C@@H]1CC[C@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1 13756726 ORFNPOYNWDWXEI-ZCNNSNEGSA-N 442.537 2.475 30 1 IEEF O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)CCOCC1 27076977 BFMSCDGDXHTNEA-UHFFFAOYSA-N 426.878 2.465 30 1 IEEF O=C1c2ccccc2C(=O)N1C/C=C\Cn1cc(C#CCCc2ccccc2)c(=O)[nH]c1=O 40955677 XDTAMSNIWLJVHW-HJWRWDBZSA-N 439.471 2.373 30 1 IEEF CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N[C@@]1(C#N)CCSC1 82062072 BWORXURNGXQGSU-NZQKXSOJSA-N 443.617 2.098 30 1 IEEF CNC[C@H]1Oc2cc(-c3ccc(C#N)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95735576 IKCZEPNERFQPIU-GCKMJXCFSA-N 429.542 2.213 30 1 IEEF CC[C@@H]1O[C@]12[C@H](O)C[C@H]([C@H](C(=O)c1cc(C(=O)C(C)C)c(O)cc1O)C(C)C)O[C@H]2O 2356712931 SLMNEPIXQVLESS-FKXIVILXSA-N 436.501 2.407 30 1 IEEF C=C1C(=O)O[C@H]2[C@@H]1[C@H](OCC(C)C)[C@H]1[C@@](C)(O)CC[C@H](OC(C)=O)[C@@]1(C)[C@H]2OC(C)=O 238741151 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C=C1[C@@H]2[C@H](O)[C@@H](OC(C)=O)C3=C(C(=O)[C@H](OC(C)=O)[C@@]4(C[C@H]4C)C3=O)[C@@]2(C)CC[C@H]1C 238776859 ZVRWSEZXTHNRRP-KQTOYBHISA-N 430.497 2.308 30 1 IEEF CN1C[C@@H](c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=N)C(C)(C)S1(=O)=O 1857581783 HFDVQFLUUCLMRC-KRWDZBQOSA-N 444.492 2.006 30 1 IEEF C=CC(=O)N1CCC[C@@H](n2nc(C#CCOc3ccccc3OC)c3c(N)ncnc32)C1 1857768958 CPHTYLNCXSHROB-MRXNPFEDSA-N 432.484 2.197 30 1 IEEF O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1 95869503 VHUAUNGRCBQEHY-XFAFFCHDSA-N 443.547 2.364 30 1 IEEF C=CC[C@H](OC(C)=O)[C@@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169358876 RVGZPANFQPPDPE-HWFQQGQZSA-N 443.496 2.407 30 1 IEEF CO[C@@H]1C[C@@]2(CC[C@]3(O2)[C@]24CCC[C@](C)(C(=O)OC2)[C@@H]4[C@H](OC(C)=O)C[C@@]32CO2)CO1 238767017 VBXFGTHKNFHIFR-YPUVUQMRSA-N 436.501 2.121 30 1 IEEF CN(C)C1=N[C@H]2C(=[N+]([O-])O)c3ccc([N+](=O)[O-])cc3[C@@H]([C@H]1c1ccccc1)[C@H]2[N+](=O)[O-] 299849177 VMALSGHRRIDQCG-VUHPKUFZSA-N 425.401 2.152 30 1 IEEF CC(C)(F)[C@H](F)CNC(=O)c1cnc(-n2cnc3cc(C#N)cnc32)cc1NC1COC1 1772621390 MRVFOEHIOCTZJG-QGZVFWFLSA-N 441.442 2.314 30 1 IEEF CC(C)(C)NC(=O)CCN(/N=C\c1ccc([N+](=O)[O-])o1)C1=NS(=O)(=O)c2ccccc21 13139469 FMDNNLGPWSMARV-NDENLUEZSA-N 447.473 2.278 30 1 IEEF C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](O)[C@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C 33834062 QBIXMFOVMVUJGG-AKKNJHQXSA-N 436.545 2.281 30 1 IEEF biogenic,in-vitro COc1cccc(C#Cc2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CC5)C[C@@H]34)cc2)c1 95869568 GQKFVVIXGAQVAS-SONWIMMPSA-N 430.504 2.003 30 1 IEEF C=C1[C@H](O)C[C@@H]([C@@H](C)[C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)[C@@H](O)[C@@H]2[C@H]1C=C[C@@]2(C)O 238736552 LFAMFSQHBFIPSM-PRRJLTTFSA-N 436.545 2.303 30 1 IEEF COc1cc(O)c2c(c1C(=O)NCc1cccs1)OC1=CC(=O)[C@@H](C(C)=O)C(=O)[C@]12C 169723313 ZBSVXVHEJFDRBW-OPAMFIHVSA-N 441.461 2.283 30 1 IEEF COC[C@@H]1OC(=O)C(=CO)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@@]21C 2356331597 KWQBIHMTNCMUPB-MIRUGETGSA-N 446.452 2.019 30 1 IEEF C#CCOc1ccc(C(=O)N[C@H]2CN(C(=O)Nc3cccc(OC)c3)CCC[C@H]2O)cc1 2356876300 ZJGWAGTXMVINLQ-FCHUYYIVSA-N 437.496 2.494 30 1 IEEF CC#CCn1c(N2CCC[C@H](N)C2)nc2cnn(Cc3nc(C)cc4ccccc34)c(=O)c21 11686859 IZISCGFIOLCUSQ-IBGZPJMESA-N 441.539 2.449 30 1 IEEF CC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95708580 JYYXWGXBTDTELL-IUKKYPGJSA-N 435.524 2.180 30 1 IEEF C=C(C)C(=O)O[C@H]1C/C(C)=C/[C@@H](OC(C)=O)C[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 149380824 SRMBMFNQVJKFFX-WXVVKKGUSA-N 448.468 2.089 30 1 IEEF CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC#N 621428577 AMZICDYMVZSMJK-SFTDATJTSA-N 436.512 2.305 30 1 IEEF C/C(=N\NC(N)=S)[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 103195555 WWZUHFARTOTWNI-XNHPLOEXSA-N 433.515 2.092 30 1 IEEF C=C1[C@H](O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(COC(C)=O)[C@H]1[C@H](OC(C)=O)C3=O 66263965 YLAQTEHVFWEICH-QXMKWFJYSA-N 434.529 2.181 30 1 IEEF CC#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(CF)N=C(N)O[C@H]4C[C@H]43)c2)cn1 220649244 ZQFHOZFDCKLZCZ-PTPDTQQLSA-N 445.401 2.307 30 1 IEEF CCS(=O)(=O)c1ccc2oc(/C(Cl)=N/OC[C@H](O)CN3CCCCC3)nc2c1 43070312 ZVEMONMPKSDWSS-PWNVGIJBSA-N 429.926 2.385 30 1 IEEF C=C1N[C@H]([C@H](C)CC)C(=O)NCCc2ccc(OC)c(c2)C[C@H](N)C(=O)N[C@@H]1[C@@H](C)CC 2356672454 JUJDIAXAUOWHOV-HWGBFJKVSA-N 444.620 2.286 30 1 IEEF N#Cc1ccc(N(CCCSc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1 3962555 ASTHETADXNXYKI-UHFFFAOYSA-N 430.515 2.184 30 1 IEEF COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCNCC2)c1 95583975 JZHPEABSOPCURD-LJQANCHMSA-N 430.512 2.362 30 1 IEEF COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O3)c1 95709259 OUNBOROXDCHKOD-IUKKYPGJSA-N 437.540 2.272 30 1 IEEF C=C(CO[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)C(=O)OC 100659688 ZLKXBHFJETUNMU-DTTGGTAUSA-N 441.524 2.071 30 1 IEEF CO[C@@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@H]1O2 95898679 WNHZFTQVONQUSH-SMMRIJLZSA-N 429.517 2.070 30 1 IEEF CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O 104333907 ZRAUOEUARBQLBZ-OAQYLSRUSA-N 444.576 2.258 30 1 IEEF Cc1cc2c(c(C(=O)[C@@H](C)[C@@H]3O[C@H]4[C@H](C)C(=O)O[C@H]([C@H]4C)[C@H]3C)c1O)C(=O)C=C(N)C2=O 1857615183 JFJSMDIDCGMPON-HSLOQEKDSA-N 441.480 2.342 30 1 IEEF CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1857743849 HYRKAAMZBDSJFJ-XNGKHFRCSA-N 434.504 2.322 30 1 IEEF C=C(CO)C(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)CC(C)C)C[C@]21C 2356550299 CZUIWBITAJXBIZ-ABKLYBCUSA-N 448.512 2.091 30 1 IEEF COc1ccc(C#Cc2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@@H]34)cc2)cc1 95794910 JIIQCTZKSPLLJR-SONWIMMPSA-N 447.535 2.184 30 1 IEEF Cc1cc2c(cc1O)[C@@H](c1ncc(B3OC(C)(C)C(C)(C)O3)cc1F)N[C@H](C(=O)O)C2 963490451 JZDSKSHIXMZXSO-WMZOPIPTSA-N 428.269 2.222 30 1 IEEF C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C(=O)C[C@H]2[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3OC(C)=O 2356442345 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O=C(CCCCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1)NO 35079655 VTSLJCSOQLHIIV-LJQANCHMSA-N 442.472 2.466 30 1 IEEF CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC)[C@H](C)OCc1ccccc1 261136198 MBNSXGLWMMYBCN-NFBUACBFSA-N 438.590 2.346 30 1 IEEF C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccc(C)nc21 587436501 RUVNDLRLBUGKCO-FLPMJASOSA-N 446.459 2.201 30 1 IEEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772578737 KXZCEDGLILHLAT-QGZVFWFLSA-N 425.468 2.346 30 1 IEEF C=C1C(=O)[C@@]23[C@@H](C[C@@H](O)[C@H]1[C@H]2O)[C@@]1(C)CCC[C@@](C)(COC(C)=O)[C@H]1C[C@H]3OC(C)=O 2356408004 RNDWZQXNUMCQMZ-YUEOUTSDSA-N 434.529 2.181 30 1 IEEF C=C1C(=O)O[C@@H]2c3oc(cc3C)[C@H](OC)[C@](C)(O)C[C@H]3C=C(C(=O)O3)[C@H](OC(C)=O)C[C@H]12 2356780884 GXPJROHGAPZOAA-XCBQUHRGSA-N 446.452 2.374 30 1 IEEF CNC(=O)[C@@H]1CCCc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1 13863587 LKMAUWKMMZAHHV-ZCNNSNEGSA-N 433.549 2.197 30 1 IEEF C=CCN1C(=O)CC[C@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@@H]2N(CC=C)c1ccccc13 66123316 CJIFBHFOGAAMJL-GBXCKJPGSA-N 435.480 2.120 30 1 IEEF CNC[C@@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95712391 KQHAIMCFPFPGTO-FGSXEWAUSA-N 428.554 2.074 30 1 IEEF CC(=O)OC[C@]12[C@H](O)C(=O)[C@H](C)[C@](C)(CCc3ccoc3)[C@@H]1CC[C@H](OC(C)=O)[C@@]21CO1 2356482136 GTJXDGIYMWUALM-BBLYKFSSSA-N 448.512 2.458 30 1 IEEF NC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccccc1 58487811 FLVIMMMSBJOTRJ-DJKKODMXSA-N 449.277 2.157 30 1 IEEF CCCCCCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)(O)OC[C@H](O)CO 62592171 NTIFDVWQNKKARU-IAGOWNOFSA-N 428.459 2.298 30 1 IEEF in-vitro [C-]#[N+]c1ccc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC#CC)N3CCN=C23)cc1 169701442 UPZODHXRHDMMSV-GOSISDBHSA-N 442.527 2.217 30 1 IEEF C=C1[C@@H](O)CC[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O 238754645 YRWXTCHFJFCDPP-AEJBIRJGSA-N 436.545 2.425 30 1 IEEF CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@](C)(C=O)[C@@]12O[C@@](C)(O)CC2(C)C 2356751134 UGNZPDFYESFDHP-UPIHYPBRSA-N 432.469 2.121 30 1 IEEF C=C1[C@@H]2[C@@H](C3=C(C)C(=O)O[C@H]3C[C@H]1O)[C@@]1(C)O[C@H]1[C@]13C[C@H](C)[C@H](OC(=O)[C@H](C)CC)[C@]21O3 2356827065 HMZUFGKKTTZTIX-DIUZYCIZSA-N 444.524 2.458 30 1 IEEF C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cncc(OC)c3)cc21 1857636330 VOTCWNKFAQMKCH-LJQANCHMSA-N 432.432 2.146 30 1 IEEF COc1cc(-c2ccccn2)nc(C(=NO)SC[C@@H](NC(C)=O)C(=O)O)c1SC 2356843285 NKJZTXAEYFBLRZ-CYBMUJFWSA-N 436.515 2.332 30 1 IEEF Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCc1ccc(S(N)(=O)=O)cc1 101644593 UHZYXPYJHYYXFE-CIAFOILYSA-N 429.458 2.104 30 1 IEEF CN1CCN(c2nc(NN=Cc3ccc(O)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 253681831 FNMQBSMEERWBNR-UHFFFAOYSA-N 449.475 2.427 30 1 IEEF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95699951 OVXTUXLMLPWPFB-OPYAIIAOSA-N 444.576 2.361 30 1 IEEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2ncc(C#CC3CC3)cc2C1=O 95716446 LURKYGRIVPEHRH-JLHGSKIFSA-N 439.556 2.322 30 1 IEEF CC(C)(O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1 95874534 LKALJELVMMBLGI-RBZQAINGSA-N 433.552 2.269 30 1 IEEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])nn1CC(=O)O 587881386 LALXEUWWOSJBME-UHFFFAOYSA-N 425.228 2.202 30 1 IEEF N#Cc1cnccc1COc1cnc(N2CCN(c3noc(C(F)(F)F)n3)CC2)nc1 1857641686 GFFLSJBMXRHKLW-UHFFFAOYSA-N 432.366 2.051 30 1 IEEF CCN1CCC[C@H]1C/N=C(\O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12 23633485 FFYRZDGGVLBEFD-INIZCTEOSA-N 446.573 2.492 30 1 IEEF O=C1c2ccccc2C(=O)N1C/C=C/Cn1cc(C#CCCc2ccccc2)c(=O)[nH]c1=O 40974361 XDTAMSNIWLJVHW-CMDGGOBGSA-N 439.471 2.373 30 1 IEEF COc1cc([C@@H](O)CN2CCN(CCc3ccc4c(c3)COC4=O)CC2)c(F)cc1C#N 113486311 ONCPSIXPWLFIPY-QFIPXVFZSA-N 439.487 2.270 30 1 IEEF C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(C)cc2c1=O 299826771 NYFVHWIDFHODBK-UHFFFAOYSA-N 444.538 2.269 30 1 IEEF Cc1c(/N=N/c2ccccc2)c(C)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=S)c1C#N 299814858 UPWGPMLIPLXQSD-ZIZXKCGZSA-N 430.486 2.094 30 1 IEEF O=C(O)CN1C(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1=O 587885242 ZDNNSTZCZLSUCJ-UHFFFAOYSA-N 445.258 2.384 30 1 IEEF COc1ccc(/C=N/NC(=S)NN=C2C(=O)Nc3ccc(Br)cc32)cc1O 1772609468 OAJCRMCVJNCKSS-UFWORHAWSA-N 448.302 2.318 30 1 IEEF CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O 104333903 ZRAUOEUARBQLBZ-NRFANRHFSA-N 444.576 2.258 30 1 IEEF C#CCN1C(=O)[C@@H](C(=O)OCC)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccc(C)nc21 587436488 RUVNDLRLBUGKCO-AUBMYDRESA-N 446.459 2.201 30 1 IEEF CCCCCCC[P@](=O)(O)CNC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](N)C(=O)O 44031824 RCCNZGOUINUSBH-HOTGVXAUSA-N 435.502 2.024 30 1 IEEF C=C(C)C(=O)O[C@H]1[C@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@@H]1OC(=O)C(=C)C 103559711 QKHWCPZASAUSKY-LNABYQBSSA-N 434.485 2.056 30 1 IEEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O 587919412 OBKVOHCPQDHWTE-UHFFFAOYSA-N 435.885 2.468 30 1 IEEF COc1cc(O)c2c(c1Br)C=CC[C@H](O)[C@H](O)C(=O)C=CC[C@H](C)OC2=O 1857627442 YRSFLMDOEJMQIV-OGJWQKAUSA-N 441.274 2.363 30 1 IEEF C=CCc1ccccc1OC[C@@H](O)CN[C@@H](C)CO[C@@H](C)CO[C@@H](C)COC[C@@H](C)N 169290063 WGFQNLLQPZNKGH-KPUUQYQLSA-N 438.609 2.307 30 1 IEEF CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 9302251 AKUJBENLRBOFTD-YCIUFLETSA-N 434.504 2.467 30 1 IEEF O=C(O)C(=O)/C=C(\O)c1nc2c(ncn2Cc2ccccc2)c(=O)n1Cc1ccccc1 101075944 MDUDZTCCXOHZMJ-BOPFTXTBSA-N 430.420 2.242 30 1 IEEF C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2cccnc12 13863178 UPOQKNRTSRRUGU-ZDUSSCGKSA-N 430.442 2.228 30 1 IEEF CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1 95871393 BUTAAEMUXUTQEB-PPJWLVRDSA-N 431.536 2.219 30 1 IEEF CO[C@@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)CCCC(=O)N(C)C[C@H]1O2 95898448 QFSKOESEFSVCGT-DUXKGJEZSA-N 429.517 2.214 30 1 IEEF CCOC(=O)C(=O)/C=C(\O)c1ccc2ncc(/C(O)=C/C(=O)C(=O)OCC)c(O)c2c1 101083058 PJIJFXCCWXUGMR-SRKDFGFSSA-N 429.381 2.003 30 1 IEEF CN(C)C1=N[C@H]2C(=[N+]([O-])O)c3ccc([N+](=O)[O-])cc3[C@@H]([C@@H]1c1ccccc1)[C@H]2[N+](=O)[O-] 299849176 VMALSGHRRIDQCG-LSTDLKDCSA-N 425.401 2.152 30 1 IEEF COC(=O)c1ccccc1N1CCC(O)(CNc2nccc(C)c2NC(=O)CC#N)CC1 28352530 SJXQJZNXMLGNFQ-UHFFFAOYSA-N 437.500 2.472 30 1 IEEF CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@]1(C)CN 102156669 QMPQUWOWTJOANP-QEMKNDADSA-N 434.443 2.490 30 1 IEEF Cn1cnc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)c1 61903965 UGYCSORLAKLKLN-KRWDZBQOSA-N 440.485 2.448 30 3 IEEF CCCCCCCCCCCn1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)c1 95590440 HOUXFNOXORQGTG-UHFFFAOYSA-O 427.395 2.308 30 1 IEEF O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1 95795559 VHUAUNGRCBQEHY-FKCDAAJZSA-N 443.547 2.364 30 1 IEEF CC(=O)OC[C@]12[C@H](O)C(=O)[C@H](C)[C@](C)(CCc3ccoc3)[C@@H]1CC[C@H](OC(C)=O)[C@]21CO1 2356482139 GTJXDGIYMWUALM-LCJMPLAASA-N 448.512 2.458 30 1 IEEF CCCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1N(C)C 28708641 KOYLFBBVAANUIW-UPMNJHNBSA-N 445.495 2.492 30 1 IEEF C#CCOc1cnc(C(=O)Nc2cc(F)c(Cl)c([C@]3(CF)N=C(N)O[C@H]4C[C@H]43)c2)cn1 226071301 IHCBQIHTSNGMPW-LQGCGHSZSA-N 447.829 2.432 30 1 IEEF O=C(/C=C/c1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC2CC2)cc1)NO 1857616325 XEAQRXQRILGOSO-JYNAJPCDSA-N 432.480 2.306 30 1 IEEF Cc1cc(COc2ccc(S(=O)(=O)NC3(C(=O)NO)CC3)cc2)c2ccccc2n1 1857760595 IMIWFJWGOBHRSA-UHFFFAOYSA-N 427.482 2.439 30 1 IEEF CC(C)=CC(=O)NC1=C(C(C)=Nc2ccccc2N(C)C=O)C(=O)[C@]2(C)[C@@H]3O[C@H]3[C@H](C)N12 2356797626 OEGMHUGOVUBCAS-GFAZWCFUSA-N 436.512 2.479 30 1 IEEF C[C@H]1CCCCN1C(=O)Cn1c(=O)n(C/C(O)=N/Cc2ccco2)c(=O)c2sccc21 34858205 YVLXILGMNPSBRU-AWEZNQCLSA-N 444.513 2.375 30 1 IEEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O 95912801 ZUYCXZKSCBNOSX-NKRDWMIUSA-N 434.529 2.179 30 1 IEEF biogenic,in-vitro CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](CS)NC(=O)CCCCCCCCCCCNC1=O 1857582589 ZOSLVKUEZLHWGS-WFXMLNOXSA-N 443.654 2.324 30 1 IEEF Cc1cc(C#N)cnc1C(=O)Nc1cc([C@]2(C)COC(CF)(CF)C(N)=N2)c(F)cn1 165769273 ZDOMSYMJUOFARG-IBGZPJMESA-N 432.406 2.329 30 1 IEEF CC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C 253697644 FUMLBBSUGDKFDL-SYLAQNHGSA-N 438.467 2.169 30 1 IEEF N#Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cn2)c1N[C@H]1C[C@H]2CC[C@@H]1C2 28563431 QLPWKFGKRINDFG-CWSCBRNRSA-N 426.424 2.406 30 1 IEEF C=C1C(=O)[C@]2(OC)C(=O)O[C@]34C[C@H](C)C(C(=O)O)=C[C@@H]3CCC[C@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@@H]24 2356714998 BVDAICNRBGQEJT-CGAFEBNTSA-N 448.512 2.044 30 1 IEEF CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)cn1 113658034 MEWAOSOFVZTZLU-FQEVSTJZSA-N 433.390 2.118 30 1 IEEF Cc1cc(COc2ccc(S(=O)(=O)N3CC[C@H](C(=O)NO)C3)cc2)c2c(n1)CCCC2 1772590691 QMDFSQGQWLNBSX-INIZCTEOSA-N 445.541 2.364 30 1 IEEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2356615317 DZPROHKVTKFBQP-XKHXBXMJSA-N 448.560 2.244 30 1 IEEF COc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)N[C@H](C)CO)ccc2C1=O 2356752325 ISDMRJLFXUEZDQ-CYBMUJFWSA-N 443.452 2.204 30 1 IEEF C=CCOc1cccc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c1 2263016 RHBYURSBFSOWBA-LEWJYISDSA-N 438.480 2.128 30 1 IEEF CC(C)(O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1 95876958 ZFIDGEARDGICNH-HJOGWXRNSA-N 433.552 2.269 30 1 IEEF Cc1nnc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@](C)(F)CO3)o1 219410105 FRKNOOYNESKUDL-VQTJNVASSA-N 428.445 2.437 30 1 IEEF C#CCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(OC)c3)CCC[C@H]2O)cc1 12480514 ZJGWAGTXMVINLQ-FGZHOGPDSA-N 437.496 2.494 30 1 IEEF biogenic CO[C@H]1CC[C@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2 95898475 ARXXSDYOSSAWCH-YYWHXJBOSA-N 429.517 2.214 30 1 IEEF C[C@@]1(C(=O)NCCSc2nonc2C(=NO)Nc2ccc(F)c(C(F)F)c2)CCN1 1857587823 OVVWKCVIQXKHSW-KRWDZBQOSA-N 444.439 2.355 30 1 IEEF CCS(=O)(=O)Nc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)cc1 29040190 CKOQHKLNIYVCDV-UHFFFAOYSA-N 425.514 2.384 30 1 IEEF CC(C)C[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](C=O)C[C@@H]1CCNC1=O 299852200 ORVJRZJFKNTOQG-JQHSSLGASA-N 437.924 2.191 30 1 IEEF CNS(=O)(=O)c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1 95560208 GLPFPEHVXLAIEO-IBGZPJMESA-N 442.545 2.250 30 1 IEEF COCC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccc(OC)cc4)cc3)[C@@H]2C1 95873805 NRYPUBPULDNJPR-WEWMWRJBSA-N 448.563 2.493 30 1 IEEF O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CCCC3)cc1)[C@@H]2CO 95869397 VHUAUNGRCBQEHY-DXBVXKBHSA-N 443.547 2.364 30 1 IEEF N#Cc1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 586958775 IPNHHCBJDZAWIB-UHFFFAOYSA-N 435.465 2.376 30 1 IEEF N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@H](CO)N3)c1 95878566 UCZOMBZXOGMQKV-JHMXWDHMSA-N 432.524 2.233 30 1 IEEF CCc1ncnc(N2CCC3(CCN(C(=O)COC)CC3)CC2)c1C#Cc1ccc(N)nc1 149438450 KAJGKOFMWYXFEM-UHFFFAOYSA-N 448.571 2.271 30 1 IEEF C#CCCCO/N=C1\C[C@H](O)[C@H](O)[C@H]2[C@@H]3C(=O)N([C@H](C)c4ccccc4)C(=O)[C@@H]3CC[C@@H]12 195476163 PCGFASDDDLYJAC-BHACPZHTSA-N 438.524 2.287 30 1 IEEF C#Cc1cccc(Nc2nc(NCC(F)(F)F)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 219519291 RVSSPFILOJBAFE-QPEQYQDCSA-N 442.361 2.004 30 1 IEEF CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)ccc1C#N 261102666 GRVOGCSGQQMQLZ-SQMWVJLWSA-N 448.548 2.320 30 1 IEEF Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2ccc(C#N)cn2)C3)ccc2c1COC2=O 473137202 WOQONCRZLPNXNO-NRFANRHFSA-N 446.507 2.485 30 1 IEEF C=CCOC(=O)N[C@@H](CCc1ccccc1)C(=O)N1C[C@H]2ON=C(Br)[C@H]2C1 473153561 BRHSMQQSFVSWJX-HRCADAONSA-N 436.306 2.466 30 1 IEEF CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3F 118922733 YMIIBGCZDYJZNN-QYPMSQIYSA-N 434.504 2.322 30 1 IEEF N#Cc1ccc([C@H](Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1 198876009 IQJMKRMGKMJWQI-INIZCTEOSA-N 448.302 2.327 30 1 IEEF C#CCNC(=O)CN1C(=O)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2cc(Cl)ccc21 587419276 DONKFVHFPHHCJL-MWTRTKDXSA-N 436.851 2.088 30 1 IEEF N#Cc1cccc(Nc2nccc(-c3c(CO)nn4nc(N5CCOCC5)ccc34)n2)c1 1857565130 VEJBDLGWFQIVAQ-UHFFFAOYSA-N 428.456 2.130 30 1 IEEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@H](OC(C)=O)[C@H](O)C[C@]4(C)[C@H]2[C@@H](OC(C)=O)C[C@@]1(O)C3 2356647282 GZSJTCUGXULIIY-BRAOOJHHSA-N 434.529 2.323 30 1 IEEF COc1cc([C@@H](O)CN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc1C#N 139597880 FIUWMNITVWJXRH-QHCPKHFHSA-N 435.524 2.439 30 1 IEEF C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@@H](F)C4=CC(=O)C(Cl)=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 139616855 YPKOEXYOWXCDRJ-LRIWMWCYSA-N 430.875 2.164 30 1 IEEF C=CC[C@@H](OC(C)=O)[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@H]12 253781157 RVGZPANFQPPDPE-SYJGZTELSA-N 443.496 2.407 30 1 IEEF NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896505 QPWCOMTVZBLNID-UHFFFAOYSA-N 442.280 2.259 30 1 IEEF 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432.513 2.387 30 1 IEEF CCCCCCCCCCC#Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)nc2o1 43491289 OKECKHKDEWUXRR-NXLVEIQXSA-N 432.517 2.483 30 1 IEEF CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)CN(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2 95898537 WOVPJXMLSNBLNW-WLKXKRCBSA-N 429.517 2.070 30 1 IEEF Cc1c(C(N)=O)sc2nc(C)n(/N=C3\SCC(=O)N3Cc3ccccc3)c(=O)c12 98084352 OTQMODVASLUADN-QOCHGBHMSA-N 427.511 2.068 30 1 IEEF CC(C)S(=O)(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1 218410728 HYPXKNMDCLJDMO-UHFFFAOYSA-N 430.534 2.169 30 1 IEEF C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)NCc1ccccc1 1857766176 HXXMEBCQTDPFQB-IUXJIIGCSA-N 435.520 2.259 30 1 IEEF CNCCCNC(=O)C(Cc1cc(Br)c(OC)c(Br)c1)=NO 2356597860 WSJXNKLYMMJIOZ-UHFFFAOYSA-N 437.132 2.319 30 1 IEEF N/C(=N/Cc1cccc(F)c1)c1ccc(C2=NO[C@@H](CC(=O)NCCC(=O)O)C2)cc1 26294535 HNHRJGCTMUHPGK-GOSISDBHSA-N 426.448 2.205 30 1 IEEF C[C@@H](NC(=O)c1c[nH]c2ncc(-n3ncc4cc(Cl)ccc43)nc12)C(=O)N1CC(C#N)C1 96258681 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447.535 2.186 30 1 IEEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)[C@@H]1[C@](C)(O)CC[C@H](OC(C)=O)[C@]1(C)[C@@H]2OC(C)=O 2356610995 FEXGKPQUFQIACK-MLSPWETCSA-N 438.517 2.170 30 1 IEEF C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3OC(C)=O 238769757 FVOCMTWTYAFHJT-BDSKBAAESA-N 434.529 2.179 30 1 IEEF CN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CCC(=O)NCc1ccc(C(=O)NO)cc1 1857575538 DIRAPFBFWMRGDG-QGZVFWFLSA-N 444.875 2.323 30 1 IEEF N#CCCN(CCC#N)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(F)cc1 82139734 HDGMZSQDELUGAY-QGZVFWFLSA-N 449.490 2.254 30 1 IEEF O=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)[C@@H]2C(=O)NCc1ccc(F)cc1)c1ccccn1 169349196 CPPMBQFJZFCAOA-IBGZPJMESA-N 448.410 2.245 30 1 IEEF C=C1C(=O)O[C@@H]2[C@H]3[C@@]4(CC[C@H](OC(=O)/C(=C\C)CO)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12)CO4 238754789 ZWXSBUDXCXVESV-WZDRCYLTSA-N 448.512 2.091 30 1 IEEF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS)C(=O)O)c1cc2ccccc2[nH]1 13739923 GYJLDWXBQSWQAW-ROUUACIJSA-N 425.510 2.398 30 1 IEEF 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C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NCC#N)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2356464131 YTBSWTZLBNCNMW-YAZMDYRTSA-N 442.556 2.294 30 1 IEEF C=C1C(=O)[C@]2(OC)C(=O)O[C@]34C[C@H](C)C(C(=O)O)=C[C@@H]3CCC[C@H](C)[C@@H](O)[C@@H](C)[C@H]1O[C@@H]24 2356715001 BVDAICNRBGQEJT-PFHSIHBJSA-N 448.512 2.044 30 1 IEEF CS(=O)(=O)/N=C(\O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1 71295427 PFFHNQAGVOBSID-UHFFFAOYSA-N 437.909 2.353 30 1 IEEF CO[C@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)CCCC(=O)N(C)C[C@H]1O2 95898446 QFSKOESEFSVCGT-JRGCBEDISA-N 429.517 2.214 30 1 IEEF O=C(O)/C(=N\C(=O)[C@@H](CS)CCc1ccccc1)c1ccc(Cn2cnnn2)s1 12502484 DUKDFMPUZRDWLT-GICLCMKGSA-N 429.527 2.362 30 1 IEEF in-vivo CO[C@@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@H]1O2 95898676 WNHZFTQVONQUSH-JQERWDHBSA-N 429.517 2.070 30 1 IEEF C[C@H](O)C(=O)[C@@H](C)C/C=C/[C@@H]1[C@@H]2O[C@]2(C)[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]21O 147283395 NBVORADFJOAZAV-KRAFLSQVSA-N 427.541 2.031 30 1 IEEF 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CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC#N 621428576 AMZICDYMVZSMJK-RTWAWAEBSA-N 436.512 2.305 30 1 IEEF CC(=CC[C@H](C)O)[C@H](O)[C@H](C)C=CC=CCC[C@H](O)CC1=C(C)C(=O)[C@](O)([C@@H](C)O)O1 2356788764 CKRLTRXEKRGVSM-MKUBLPSWSA-N 438.561 2.287 30 1 IEEF Nc1nc(N)nc(C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F)n1 68572837 OCICHRQAHZMKNY-UHFFFAOYSA-N 443.129 2.322 30 1 IEEF biogenic Cc1cnc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)[nH]1 220975056 HLLWNGWAKCYZKY-UHFFFAOYSA-N 437.483 2.196 30 1 IEEF CC(C)(C)N1CCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1 219301346 GZNWGNOSEGSJHK-WEMPKCCASA-N 427.568 2.438 30 1 IEEF CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@]34CC[C@@H](CN3)C4)cc2)ccc1C#N 473215486 PZLHFILSWHGRPR-GQOCTPOGSA-N 448.548 2.322 30 1 IEEF CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(/N=C/c5cc([N+](=O)[O-])ccc5O)c4)O[C@@H]3[C@H]2O1 653900920 FKVOLPYZPRFQBD-MHRWYHPMSA-N 440.217 2.038 30 1 IEEF CN(C)C(=O)[C@@H](CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 1772600459 MDDOBWSLPUGYEP-OAHLLOKOSA-N 444.344 2.074 30 1 IEEF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H]([C@]1(C)CO1)O4 2356604580 AFMUPHIHAGLSEN-PJIZGREPSA-N 426.421 2.020 30 1 IEEF O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1 95798517 GAOFVJSIDNGGCL-SONWIMMPSA-N 436.552 2.152 30 1 IEEF CC(C)(O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1 95874533 LKALJELVMMBLGI-VXNXHJTFSA-N 433.552 2.269 30 1 IEEF O=C(NO)c1cnc(N2CCN([C@H](/C=C/c3ccc(-c4ccccc4)cc3)CO)CC2)nc1 45375346 YNDXKTMBUARZGX-OXHGWOFKSA-N 445.523 2.459 30 1 IEEF COc1ccnc(N/C(O)=N/S(=O)(=O)c2cc(NC(=O)C(C)C)ccc2Cl)n1 73280317 SVPDAEURKVJXAR-UHFFFAOYSA-N 427.870 2.448 30 1 IEEF COC1CN(C2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)C1 222079678 PBXYEOBWZKSTDT-UHFFFAOYSA-N 427.484 2.142 30 1 IEEF C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](O)C(C)(C)[C@H]1C[C@@H]3OC(C)=O 95909325 BWNCOFSOWNRBFN-FHDAQICNSA-N 434.529 2.179 30 1 IEEF biogenic,in-vitro CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(C#N)c4c3)CC1)C2 261137740 MLFHKQCEQNQXDA-UHFFFAOYSA-N 431.500 2.347 30 1 IEEF C[C@@H](N=c1nc(-n2ccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C#N)c2)[nH]1)C(F)(F)F 1857773250 WPINTHZUZYAPQF-MRVPVSSYSA-N 443.315 2.293 30 1 IEEF CC[C@H](C[C@@H]1CC2=CC(=O)[C@](C)(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)[C@H]2CO1)OC 2356614777 HVSHYHSSAQMWQE-LDOAROOWSA-N 434.485 2.412 30 1 IEEF O=C1NN(c2ccc(Cl)cc2)C(=O)[C@@]2(CSC3=C2C(=O)c2ncccc2C3=O)N1 40379595 LQYHJDXUKCOVHT-IBGZPJMESA-N 426.841 2.115 30 1 IEEF C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@@H]1C[C@@H]2O[C@@H]2[C@H](O)O1 40894047 SJMPBOBISFMUJY-CHESOGDCSA-N 440.536 2.342 30 1 IEEF CC(C)(O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1 95876959 ZFIDGEARDGICNH-RBZQAINGSA-N 433.552 2.269 30 1 IEEF C#CCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)C1(C)CCCCC1 96174889 VAHRFAIBVVFMRO-IBGZPJMESA-N 432.542 2.286 30 1 IEEF CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C[C@]1(C)CN 102147819 AIQGJCDXHRPXEG-FQOPDIHJSA-N 440.422 2.125 30 1 IEEF CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cccnn3)n2)CC1 222095312 XULMYGFEESUENS-UHFFFAOYSA-N 426.481 2.155 30 1 IEEF CCc1ncnc(-c2ccc(C(=O)N3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1 148694935 BMUFRBXJJMLXDF-UHFFFAOYSA-N 430.487 2.268 30 1 IEEF COc1ccc(Cl)cc1C#Cc1cnn2c1[C@H](O)n1ncc(Br)c1[C@H]2O 587911453 IAFXPITTXBFZOK-DLBZAZTESA-N 435.665 2.296 30 1 IEEF C=C(CO)C(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@H](OC(=O)[C@H](C)CC)C[C@]21C 2356665390 FHXZHXYEUJMURM-YVPPKGCLSA-N 448.512 2.091 30 1 IEEF CN1C(=O)N(C[C@@H](COc2ccc(-c3cccc(C#N)c3)cc2)N(O)C=O)C(=O)C1(C)C 29327119 QQFFLMZJIVBXJZ-IBGZPJMESA-N 436.468 2.493 30 1 IEEF N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C/C=C/C(=O)O)cc1 205237908 XYKZVSBTHLEYQZ-IIDUGZRFSA-N 429.542 2.453 30 1 IEEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C(C(=O)O)=C(\Br)C(=O)O 587875090 OHOJFQHSWRZVEN-JLHYYAGUSA-N 435.057 2.474 30 1 IEEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)(C)C)[C@@H]1[C@](C)(O)CC[C@H](OC(C)=O)[C@]1(C)[C@@H]2OC(C)=O 2356433717 RSVFIQLZRMUDJC-ZNOPMDNOSA-N 438.517 2.312 30 1 IEEF N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccccc2)C(F)(F)F)CC1 14971144 QXLSWSCOFPRNEK-HOTGVXAUSA-N 429.464 2.245 30 1 IEEF C[C@H](O)c1cc2c(cc1F)c(C#N)c(-c1ccc(S(N)(=O)=O)cn1)n2-c1ncccn1 103268854 PBOQJRMCFZPFMF-NSHDSACASA-N 438.444 2.194 30 1 IEEF C=C1CC[C@]2(C(C)=O)C(=O)O[C@]3(C)[C@@H]2[C@@H]1[C@]12O[C@]1(C[C@H](C)[C@@H]2OC(=O)[C@H](C)CC)[C@@H]3O 2356580233 NJMAJJIGLFGJOW-BNKZWSNNSA-N 432.513 2.340 30 1 IEEF C=C(CO)[C@@H]1Cc2c(cc(O)c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 2356644459 GVNDEQNZOKSGFM-VHKYSDTDSA-N 426.421 2.381 30 1 IEEF C=C(C)C(=O)O[C@H]1C/C(C)=C/[C@@H](OC(C)=O)C[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 169643144 SRMBMFNQVJKFFX-QKSMLNADSA-N 448.468 2.089 30 1 IEEF Cc1c([C@@H](O)CN2C[C@@H]3CCN(C(=O)c4ccc(C#N)cn4)C[C@H]3C2)ccc2c1COC2=O 1772630913 CLNGILJCXMENOY-IXFSTUDKSA-N 446.507 2.060 30 1 IEEF C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(=O)C=CC)[C@@H](OC(=O)C(C)=CC)[C@H]12 2356670483 PTNFCRZTBIAHIT-VVRUPJELSA-N 446.496 2.366 30 1 IEEF C#Cc1cccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(C#C)c3)C(=O)[C@@H]42)c1 169355996 FQMQJOTYMKWZHX-DLMXUGLJSA-N 446.462 2.376 30 3 IEEF C/C(=C/COc1ccc(CCNC(=O)/C=C\S(C)(=O)=O)cc1)C1=CC(=O)C(C)(C)O1 213221350 GIXCQHBTEXKBSX-PXCUVVBBSA-N 433.526 2.491 30 1 IEEF C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@@](C)(O)[C@@H]1OC(=O)C(C)=CC 2356550719 JZPQLIUKOAJRPF-RDWLFCNTSA-N 446.496 2.366 30 1 IEEF CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccc(-c2cccs2)s1)C(=O)NCC#N 95571941 FNGYFLMRPLYNFW-ZDUSSCGKSA-N 439.584 2.286 30 1 IEEF C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)c(F)c2)C1 95572128 YNMBLAQBTDEPTA-CYBMUJFWSA-N 438.463 2.306 30 1 IEEF NCCS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896192 MEARLFQJCOURHL-UHFFFAOYSA-N 425.337 2.436 30 1 IEEF CCCC1=C(O)C(=O)c2cc([C@@]3(O)C(=O)Nc4cccc(O)c43)c(O)c(OC)c2C1=O 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30 1 IEEF Cc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857575755 QNNCJPUEYBYAKK-UHFFFAOYSA-N 427.468 2.214 30 1 IEEF CCCCCCCCCCC#Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(=O)nc2o1 44052862 OKECKHKDEWUXRR-XWSHUIEDSA-N 432.517 2.483 30 1 IEEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@@H]1CO 95877663 REPKVSSAZRCCQM-LJGDZFJRSA-N 446.551 2.258 30 1 IEEF C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(NCCS(=O)(=O)O)=CC3=O 137994971 LDGLARZBIFFBOX-QFIPXVFZSA-N 441.461 2.207 30 1 IEEF CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H](O)CNc3ccc(C#N)cc3)c(F)c2)C(=O)O1 103238705 QVGAOUQXIXJQGA-OALUTQOASA-N 442.447 2.010 30 1 IEEF C/C=C(\C)C(=O)C[C@@H]1C2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@]12O[C@H](C)CC[C@@H]2O 299815425 JKRPQALLNGSXLZ-KQDWPFLGSA-N 432.469 2.098 30 1 IEEF O=C1C=CC(=O)C(c2ccc(CN3CCOCC3)c(NS(=O)(=O)c3ccccc3)c2)=C1 1911571078 KYYXVZLJRJCGLA-UHFFFAOYSA-N 438.505 2.411 30 1 IEEF COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@]12C(=O)N(C)c1ccccc12 103791007 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NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccc3nc4ccccc4c(N)c3c2)cc1 31862536 LJUDGEUGTUPLIR-UHFFFAOYSA-N 434.481 2.185 30 1 IEEF N=C(N)c1ccc(/C=C\C(O)=N\CC(O)C/N=C(O)\C=C/c2ccc(C(=N)N)cc2)cc1 64251845 JICJYMDYDRTCLP-CBIKUMSCSA-N 434.500 2.255 30 1 IEEF CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@]45CCO[C@H](CCN4)C5)cc3)cc21 169710011 SVWPHMXSWNIINX-VVZHRXSXSA-N 444.535 2.334 30 1 IEEF CC(C)[C@H](NC(=O)Cn1c(-c2cccs2)ncc(N)c1=O)B1OC(C)(C)C(C)(C)O1 169979747 SLFPOHVGHQHLGG-INIZCTEOSA-N 432.355 2.326 30 1 IEEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]1CO[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)OC 2356416573 YNMSVISDRQKUQB-ODFAKIGKSA-N 426.506 2.491 30 1 IEEF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 254016510 KYVZRGYRHWSJFB-BKNUFYHUSA-N 434.504 2.467 30 3 IEEF CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](S)CC(=O)OC)[C@@H](C)OCc1ccccc1 27324634 MBNSXGLWMMYBCN-UIXUWTQFSA-N 438.590 2.346 30 1 IEEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)C 95709200 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IEEF C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H](O)[C@@]2(C)CC[C@H]1O)C3(C)C 14763741 MDHKZXOBFLENOK-NFGFSRASSA-N 434.529 2.489 30 1 IEEF biogenic CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCO/N=C(\C)c3ccc(Cl)cc3)[C@H]2SC1 29209405 AVBDHWQFTBLBSD-LPYUYNOQSA-N 437.905 2.229 30 1 IEEF CC(=O)N(C)C[C@@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95725933 VZACAISISOHQEQ-JXQFQVJHSA-N 449.551 2.374 30 1 IEEF C=CCOC(=O)N[C@@H](CCc1ccccc1)C(=O)N1C[C@@H]2C(Br)=NO[C@H]2C1 473153567 BRHSMQQSFVSWJX-JYJNAYRXSA-N 436.306 2.466 30 1 IEEF N/C(=N/Cc1cccc(F)c1)c1ccc(C2=NO[C@H](CC(=O)NCCC(=O)O)C2)cc1 26294539 HNHRJGCTMUHPGK-SFHVURJKSA-N 426.448 2.205 30 1 IEEF CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N1CC[C@H](NC(=O)C2CC2)[C@H]1C1(C=O)CCC1 33821260 GCDRFILPPBOJLM-UFYCRDLUSA-N 446.592 2.118 30 1 IEEF in-vivo N#Cc1ccc(CN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 40556658 ARVJBLPDLBXEOT-HSZRJFAPSA-N 438.482 2.134 30 1 IEEF CCc1ncnc(N2CCC3(CCN(C(=O)NC)CC3)CC2)c1C#Cc1ccc(N)nc1 149232004 LSJKQIPGKZRRMK-UHFFFAOYSA-N 433.560 2.438 30 1 IEEF CC(F)(F)C(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1 221043384 GSNGNPFBGJFBFO-UHFFFAOYSA-N 435.410 2.146 30 1 IEEF CS(=O)(=O)c1ccc(NN)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896685 SYJDTGZTBUKCDT-UHFFFAOYSA-N 426.325 2.393 30 1 IEEF Cn1cc(C#C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)c(=O)n(C)c1=O 28563425 SSIRPMWFGACQEL-CYAFDCGGSA-N 434.536 2.429 30 1 IEEF N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CC=C(c3ccc(Cl)cc3)CC2)C(=O)N1 64553865 GTLLDRLWHPCRMB-IHPCNDPISA-N 440.931 2.365 30 1 IEEF COCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccc(OC)cc4)cc3)[C@@H]2C1 100121277 NRYPUBPULDNJPR-ZWEKWIFMSA-N 448.563 2.493 30 1 IEEF CC(=C[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H]1C)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O 2356661291 WLUGKZAYPJIJDO-ZWRMMQKWSA-N 441.480 2.246 30 1 IEEF CC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=O)N1CCCCO 28395581 GKBQAPYXYXCJAS-UHFFFAOYSA-N 427.242 2.483 30 1 IEEF COCCOc1cc2ncnc(NC3=CC(=O)C(OCC(F)F)=CC3=O)c2cc1OC 135719815 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C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)OC)cc2c1/C=c1\nc(O)c(=C)nc1O 377853426 FVZOTPZNUUTBPN-DTBYZMGXSA-N 437.540 2.400 30 1 IEEF Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)(N)CC2)c2ccc(C#N)cc2)cc1 1772625556 WXYADTLUDIHCOC-UHFFFAOYSA-N 426.542 2.402 30 1 IEEF CCNC1=C2C(CCO)=C(C(=O)OC)C3=C2[C@]2(C)[C@@H](CC1)CN1C[C@H](C)[C@@H](C[C@@H]12)C3=O 2356475844 SDSMTXJRSRUFDM-IHRFPSHSSA-N 426.557 2.351 30 1 IEEF C=C1[C@@H]2[C@@H](O)[C@@H](OC(C)=O)C3=C(C(=O)[C@@H](OC(C)=O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C 14929298 ZVRWSEZXTHNRRP-LWPJXHHFSA-N 430.497 2.308 30 1 IEEF biogenic CC(=O)N[C@@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(C#CC2(O)CCCC2)cc1 95797188 WPRBCSBBSTVBRO-LFCBLZOASA-N 441.568 2.478 30 3 IEEF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95871440 UBARPKRQUIRKCI-WMTXJRDZSA-N 435.499 2.316 30 1 IEEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 253854833 SXLVEQKPKLFNFZ-WPDIKKOOSA-N 440.483 2.393 30 1 IEEF 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436.512 2.319 30 1 IEEF CCCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C[C@@H]2C1=O 1857765450 WKWJMPGMWAQUAL-OAQYLSRUSA-N 446.507 2.314 30 1 IEEF CC1=CC2=C(Cc3c(O)c(C)c4oc(C)cc(=O)c4c3O)C(=O)[C@](C)(O)[C@H](O)C2=CO1 2356387086 HCHRGLQLQWKNMJ-PKTZIBPZSA-N 426.421 2.173 30 1 IEEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]1(COC3=O)[C@@H](C=O)[C@](C)(COC(C)=O)CC[C@H]1OC(C)=O 2356467222 HNKDUUDWOTVMPV-ZSEPLHSCSA-N 446.496 2.181 30 1 IEEF CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@@H]([C@H]32)[C@@](C)(C=O)[C@@]12O[C@](C)(O)CC2(C)C 238785952 UGNZPDFYESFDHP-ZGILMZSKSA-N 432.469 2.121 30 1 IEEF CS(=O)(=O)CC(=O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895597 GNACPFOTEZXXNI-UHFFFAOYSA-N 439.320 2.326 30 1 IEEF CCOc1ccc(C[C@H]2C[C@H](C(=O)NO)C2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 1772638622 WFSWUBOROARLDR-HDJSIYSDSA-N 425.489 2.359 30 1 IEEF CCCCCCCCCCCC(=O)O[C@@H](CO)CO[P@@](=O)(O)OC[C@H](O)CO 62592170 NTIFDVWQNKKARU-SJORKVTESA-N 428.459 2.298 30 1 IEEF in-vitro CO[C@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)CCCC(=O)N(C)C[C@@H]1O2 95898452 QFSKOESEFSVCGT-QMMLZNLJSA-N 429.517 2.214 30 1 IEEF C=CCc1ccccc1OC[C@H](O)CN[C@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N 194865745 WGFQNLLQPZNKGH-QBRBXANFSA-N 438.609 2.307 30 1 IEEF CS(=O)(=O)N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1 221845733 OUQZRJILBLISJN-XFJVYGCCSA-N 436.925 2.162 30 1 IEEF CC=C(C)C(=O)O[C@@H]1C2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@]12C[C@@H](C)CC[C@@H]2O 2356752592 BJBAWGLTDCYMLC-OGUGOHAESA-N 432.469 2.098 30 1 IEEF Cc1c2c(nn1-c1ccc(/C=N/NC(N)=S)cc1)-c1ccccc1S(=O)(=O)N2C 1857748481 JXWXLLVIIINQPO-SRZZPIQSSA-N 426.527 2.153 30 1 IEEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@H](CO)C(C)C)C(=O)[C@]12C 2356636434 ILOJMKHVPUDCJW-JCQPUDPBSA-N 429.469 2.175 30 1 IEEF CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118917837 HYRKAAMZBDSJFJ-WFZRMEFBSA-N 434.504 2.322 30 1 IEEF COCCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=CC3=O)c2cc1OC 101134827 CTIUEAVLGKLBEJ-UHFFFAOYSA-N 449.410 2.319 30 1 IEEF O=C(c1ccncc1/N=C(\O)c1nc(C2CC2)ccc1Nc1cncnc1)N1CC(O)C1 149616942 LYYMSLCXCVVBDT-UHFFFAOYSA-N 431.456 2.341 30 1 IEEF NS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Cl 587896968 YHHZGYXBFUDMBO-UHFFFAOYSA-N 432.716 2.400 30 1 IEEF CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C#N)ccc3F)cnc2N)CC1 1772593378 HLTRFCVVQYHUFQ-UHFFFAOYSA-N 447.478 2.096 30 1 IEEF CC(=O)OC[C@]12[C@H](OC(C)=O)C[C@H](C)[C@]3(C)C[C@H](C4=CC(=O)OC4)O[C@H](CC[C@@]14CO4)[C@H]32 2356630612 XWFHCQHFLICJMD-NYIZGGSLSA-N 448.512 2.333 30 1 IEEF C=C1C(=O)[C@@]23COC[C@]4([C@@H](OC(C)=O)CC[C@@](C)(COC(C)=O)[C@H]4CO)[C@@H]2CC[C@@H]1C3 40936910 CYDPIHCYNDWGMB-UNTXESCWSA-N 434.529 2.448 30 1 IEEF N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(OCCCF)cc1 43197234 IKYZBDHXQOQUNJ-IBGZPJMESA-N 430.480 2.448 30 1 IEEF CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccc5c(c4)OCO5)C[C@H]23)cc1 95796952 UAWVXLNJAFZMLT-DNRQZRRGSA-N 446.503 2.234 30 1 IEEF O=C(c1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1 95871338 VGMUJRZVOBQFJF-JBRSBNLGSA-N 429.520 2.435 30 1 IEEF CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)CN(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2 95898534 WOVPJXMLSNBLNW-STRKUORWSA-N 429.517 2.070 30 1 IEEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)NCCN3CCOCC3)c2)cc1 113409489 AJTPADUSKYXXPZ-HXUWFJFHSA-N 433.552 2.216 30 1 IEEF Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2C)cc1 254114792 JYJLAZOWRAUFBK-CVUIOODXSA-N 444.513 2.402 30 1 IEEF C[C@H](O)C(=O)[C@H](C)CC=C[C@@H]1[C@@H]2O[C@]2(C)[C@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]12O 2356560048 NBVORADFJOAZAV-WIJHUHOPSA-N 427.541 2.031 30 1 IEEF CN(Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586929691 YOCWPVFGRCRXFV-UHFFFAOYSA-N 425.514 2.087 30 1 IEEF C=C1[C@@H]2O[C@@H]2[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@]3(O)OC(=O)C(C)=CC)[C@H]12 2356579684 HUQMNTGAGPLUGP-HGVMJUCJSA-N 446.496 2.358 30 1 IEEF N#Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cn2)c1N[C@H]1C[C@H]2CC[C@H]1C2 253639195 QLPWKFGKRINDFG-KWBADKCTSA-N 426.424 2.406 30 1 IEEF C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]12 254071102 PCGFASDDDLYJAC-MZYFGMLRSA-N 438.524 2.287 30 1 IEEF NS(=O)(=O)c1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c12 587088931 FPSCQPJFMYXKBB-UHFFFAOYSA-N 441.256 2.293 30 1 IEEF C[C@H](C(=O)NO)N(Cc1ccccc1Cl)C(=O)NS(=O)(=O)c1ccc(F)cc1 10450243 HJOPVZQTJLDXHZ-LLVKDONJSA-N 429.857 2.274 30 1 IEEF O=C(O)[C@@H]1CC[C@H](c2cccc(O)c2)N1C(=O)CNC(=O)[C@H](S)Cc1ccc(F)cc1 26576414 MSNIEXCUVQMNJE-CEXWTWQISA-N 446.500 2.305 30 1 IEEF CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC[C@@]1(C)N 71295865 MTNRFPRGZSJOKQ-FVQQXUQMSA-N 432.452 2.112 30 1 IEEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(COC3=O)[C@H](OC(C)=O)CC[C@](C)(COC(C)=O)[C@H]1C=O 2356467221 HNKDUUDWOTVMPV-YECPEXFMSA-N 446.496 2.181 30 1 IEEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](O)[C@](C)(O)C[C@H]2C=C(C(=O)O2)[C@@H](OC(C)=O)C1 2356798975 TVJBHYSIIHBGNQ-ZVEVVTETSA-N 448.468 2.163 30 1 IEEF O=C1C(Br)=CC(=CNNC(=S)NC[C@H]2CCCO2)C=C1Br 13123388 QWHGSLKYWSQRRN-SECBINFHSA-N 437.157 2.158 30 3 IEEF COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@H]1CCCN(/C=N\N)C1 78938728 YQDXLNDLKSCQKX-PBYXSHRNSA-N 446.551 2.291 30 1 IEEF in-vitro CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 148330976 KUWGSNAXZXLPHP-QGZVFWFLSA-N 431.471 2.429 30 1 IEEF Cc1cc(C)cc(N=C2N[C@H]3[C@@H](S2)[C@H](C(=O)NCc2cccs2)C[C@@H](O)[C@H]3O)c1 2356875463 ZQLAJBSWZWNKOG-NNIGNNQHSA-N 431.583 2.484 30 1 IEEF O=C1C(Br)=CC(=CNNC(=S)NC[C@@H]2CCCO2)C=C1Br 13123387 QWHGSLKYWSQRRN-VIFPVBQESA-N 437.157 2.158 30 3 IEEF O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(O)cc32)cc1 1857543220 IEKXZXBEZOPWQF-UHFFFAOYSA-N 431.448 2.279 30 1 IEEF C/N=C1/S[C@H](CC(=O)Nc2ccccc2F)C(=O)N1N/C=C1\C=CC(=O)C(OC)=C1 17860893 GKXWSWOZMCYHCD-CIJIPSGWSA-N 430.461 2.142 30 3 IEEF COC(=O)CCCC(=O)Nc1ccc(NC(=O)[C@@H](N)CS)cc1C(=O)c1ccccc1 13863774 VLBAARFKMAPXLO-KRWDZBQOSA-N 443.525 2.395 30 1 IEEF C[C@H](O)[C@@H]1C=CC2(OC3=C(c4ccc(O)cc4)C(=O)C(=O)C(c4ccc(O)cc4)=C3O2)O1 14713779 AWXXFVNOBDKETB-SJCJKPOMSA-N 434.400 2.408 30 1 IEEF biogenic N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 95586902 LEAQSGFGYZSYEM-RQIDZSJNSA-N 438.553 2.081 30 1 IEEF CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@@H]1CO 95878478 GYAUSMSYRHNULH-CVJWPJSTSA-N 446.551 2.258 30 1 IEEF N#Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cn2)c1N[C@@H]1C[C@@H]2CC[C@@H]1C2 100061151 QLPWKFGKRINDFG-GIPNMCIBSA-N 426.424 2.406 30 1 IEEF C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cccc(C)c2c1=O 299829619 USGTZGHSLBEZMV-UHFFFAOYSA-N 444.538 2.269 30 1 IEEF CO[C@@H]1CC[C@]2(CC[C@@]3(O2)[C@]24CCC[C@@](C)(C(=O)OC2)[C@H]4[C@@H](OC(C)=O)C[C@@]32CO2)O1 2356500891 FTCUDPODGIHZKH-BOYWBBNRSA-N 436.501 2.469 30 1 IEEF COc1nc(N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc(N2CCOCC2)n1 13152432 AAMYPSGMIHVGNJ-NDENLUEZSA-N 425.405 2.331 30 1 IEEF CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4oncc4C#N)CC3)c(F)c2)C(=O)O1 27407353 NFVHHAHIWXBDKQ-KRWDZBQOSA-N 425.420 2.440 30 1 IEEF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CC[C@@H](C#N)c2ccccc2)n1 29127356 XOOHAVZSZVLUFG-LEWJYISDSA-N 447.543 2.482 30 1 IEEF CCCN(C)C[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95714833 ZEYGGRPOGBQCKC-IPJJNNNSSA-N 443.588 2.300 30 1 IEEF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(OC)c4)cc3)[C@H]2C1 95795440 HWTLLAZAXGMWGF-VDKIKQQVSA-N 447.535 2.186 30 1 IEEF CC(C)CCc1noc(COc2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)n1 169686511 COUSQMRXTQZUAG-HXUWFJFHSA-N 439.534 2.479 30 1 IEEF Cc1nc(Cn2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2=O)no1 587891230 UJBHUVAVLLMKBF-UHFFFAOYSA-N 432.267 2.000 30 1 IEEF CN1CN([C@H]2CC[C@H](CN3CCN(CCC#N)CC3)CC2)c2c(c[nH]c3nccc2-3)C1=O 1772585795 WHJVRJKPFDJDAT-WGSAOQKQSA-N 435.576 2.454 30 1 IEEF Cc1cc2c(c(C(=O)[C@H](C)[C@@H]3O[C@H]4[C@H](C)C(=O)O[C@@H]([C@@H]4C)[C@@H]3C)c1O)C(=O)C=C(N)C2=O 2356331475 JFJSMDIDCGMPON-LQKZSIPWSA-N 441.480 2.342 30 1 IEEF COc1cc2nc(N3CCN(C4=CC(=O)c5ccccc5C4=O)CC3)nc(N)c2cc1OC 13606752 WDWPULBPXBZDDC-UHFFFAOYSA-N 445.479 2.314 30 1 IEEF COc1cc(O)c2c(c1C(=O)NCc1ccco1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C 70667226 SFZISABIIDDZJG-JOCHJYFZSA-N 425.393 2.442 30 1 IEEF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@H]2C1 95795592 DOALLTYVODRUPQ-CQOQZXRMSA-N 435.499 2.316 30 1 IEEF C/N=C(\[C@@H](C=N)NC(=O)c1nc(-c2ccccc2F)sc1N)N1CC[C@@H](N)[C@H](F)CC1 261172632 UCEPDIBPDGOATP-PRZWOIPHSA-N 449.531 2.069 30 1 IEEF C[C@](O)(C#Cc1ccc(N2CCOCC2)c(N=c2ncnc3[nH][nH]cc2-3)c1)c1nccs1 1911580563 UKYGMFYOEOQAMC-QFIPXVFZSA-N 447.524 2.022 30 1 IEEF N#Cc1ccc(S(=O)(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C[C@@H](O)[C@H]2O)cc1 2356319131 FNFZGZQHKIZSDU-BSDSXHPESA-N 426.416 2.133 30 1 IEEF N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ncccc4s3)CC2)CC1 84923901 AOXOTPFMIVMRQI-HZPDHXFCSA-N 438.557 2.319 30 1 IEEF N#Cc1ccc2c(c1)[nH]c(=O)c1cc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)cc12 219322098 CLPXEIZRNKIUPC-IZGSKCEXSA-N 429.455 2.383 30 1 IEEF CN1CC[C@@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2C2CC2)C1=O 219510877 HHCOWQRJZDPTRG-OEYVFZOBSA-N 434.471 2.042 30 1 IEEF N#Cc1nonc1COc1ccc2c(c1)[C@@H]1CN(C(=O)C3CCCCC3)CC(=O)N1CC2 299831594 QWPHIOYCOVATTA-NRFANRHFSA-N 435.484 2.369 30 1 IEEF Oc1nc(=S)n(-c2cccc(C(F)(F)F)c2)c(O)c1/C=N\CCN1CCNCC1 1779598624 UGDXQAYZUQIFIS-KSEXSDGBSA-N 427.452 2.356 30 1 IEEF C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@H]2[C@H]1O 2356309249 QKESECABWVHTDS-FPCRVDHHSA-N 441.576 2.406 30 1 IEEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)C(=CCO)OC(C)=O)[C@H]12 2356595828 UVQXRXOCNNIDKR-WLRLJWMZSA-N 448.468 2.053 30 1 IEEF