smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F 27554917 ILEWHNIGBOCHFV-JTQLQIEISA-N 394.334 2.801 30 1 GFEF C[C@@H](C(=O)O)n1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890889 YNPOZJLBFJTXRJ-NSHDSACASA-N 380.231 2.546 30 1 GFEF CCCCCCCC(=O)NCCCc1nc2cccc(S(N)(=O)=O)c2[nH]1 587228332 OGWYJUMAPQFOHW-UHFFFAOYSA-N 380.514 2.620 30 1 GFEF N#Cc1nc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2nc1C#N 587082067 JKQDENBNLWMLRI-UHFFFAOYSA-N 376.767 2.650 30 1 GFEF Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1C)CC2 6716353 XXPAAMLRLMOPBB-UHFFFAOYSA-N 399.458 2.980 30 1 GFEF O=C(CCCCCCC(=O)Nc1cnn(Cc2ccc([N+](=O)[O-])cc2)c1)NO 73161084 OXRFZTKVNBHUJF-UHFFFAOYSA-N 389.412 2.624 30 1 GFEF Nc1ncnc2occ(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587887930 FUEZMRWAEMGZRR-UHFFFAOYSA-N 375.215 2.822 30 1 GFEF CC1(C)OC(c2ccc(S(N)(=O)=O)cc2F)=C(c2cccc(F)c2)C1=O 13559403 NLQBZFIJESRFTO-UHFFFAOYSA-N 379.384 2.858 30 1 GFEF CC[C@H](C)NC(=O)c1c(N)n(/N=C\c2cccnc2)c2nc3ccccc3nc12 7991584 QIRNGGUFFRZXIW-RTNLCPHNSA-N 387.447 2.972 30 1 GFEF CC[C@H](C)C[C@H](C)OC(=O)[C@@H]1C2=COC(C=CC(=O)O)=CC2=CC(=O)[C@]1(C)O 2356390964 NULLARGFTXPIBQ-IZYCXCSKSA-N 390.432 2.669 30 1 GFEF CC(=O)c1ccc(N2C[C@@H](COS(=O)(=O)c3ccc(C)cc3)OC2=O)cc1 29403596 VZQZOSCGVKLCLS-KRWDZBQOSA-N 389.429 2.928 30 1 GFEF COc1ccc(-c2ccnc(N[C@@H]3CCc4ccc(C(=O)NO)cc4C3)n2)cn1 113851216 XBPKXYJTMFTGFV-QGZVFWFLSA-N 391.431 2.636 30 1 GFEF CC1(C)[C@H]2CO[C@]3(C)[C@]4(O)C5=C(O[C@@H](c6ccccc6)CC5=O)[C@@]1(C)C(=O)[C@@]234 2356329591 HUXKCHNUULTJQN-HGWDCNDASA-N 380.440 2.736 30 1 GFEF O=C1COCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2 100037951 AGONOBBCSZYGHI-CYBMUJFWSA-N 380.169 2.780 30 1 GFEF C=C(C)COC1=CC(=O)/C(=C2/NC(N)=NC=C2c2ccc(OC)c(OC)c2)C=C1 103658403 MCHYKPXGDMHOPE-LTGZKZEYSA-N 393.443 2.832 30 3 GFEF C[C@H]1O[C@]23CC[C@H]([C@H]1C=O)[C@@]2(C)C(=O)[C@H](O)[C@H]1[C@H]3CC[C@H]2C[C@@H](O)CC[C@@]21C 2356465351 OIILVUNKVDVWTI-DCBNWZEBSA-N 390.520 2.512 30 1 GFEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(N)=O)c1 587882757 LUCNODFTLJUHJI-UHFFFAOYSA-N 391.254 2.811 30 1 GFEF N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@H]4CCNC(=O)C4)ccc3c2)cc1 584629666 LZUUXBDORHBZFE-INIZCTEOSA-N 386.411 2.907 30 1 GFEF O=C(NC1=C(N2CCSCC2)C(=O)c2ccccc2C1=O)c1ccccc1 169304737 IENRQRLKGHQBGR-UHFFFAOYSA-N 378.453 2.756 30 1 GFEF CC(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCCC[C@@]12OCCO 169343403 VNLYTSDSKZOHNF-LWELKVOVSA-N 390.524 2.575 30 1 GFEF CC(C)S(=O)(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F 29468714 GIVSZGXJNKGHCZ-MRXNPFEDSA-N 386.395 2.898 30 1 GFEF CC(=O)Nc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2 28826249 HTEROJLCYBPLAE-UHFFFAOYSA-N 396.407 2.892 30 1 GFEF CCCCCCCOC(=O)[C@@H](CCCCN1C(=O)CCC1=O)N1CCOCC1 64559523 SBEDUDIXDLCZOD-GOSISDBHSA-N 396.528 2.520 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2(O)COC2)cc1 587883531 NPXUYCICYXAPEK-UHFFFAOYSA-N 390.266 2.922 30 1 GFEF Cc1ccc(/C=C/c2n[nH]c(N/N=C/c3ccc4c(c3)OCO4)nc2=O)cc1 5504005 WRYLTUHGJGLBMF-UJYDWOFLSA-N 375.388 2.818 30 1 GFEF Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1 204941822 JTIATMCBWUQBGH-IRXDYDNUSA-N 391.537 2.577 30 1 GFEF C[C@H](C(=O)NO)N(Cc1ccccc1Cl)C(=S)NC(=O)c1ccccc1 10450219 ZBQASSDAWNJQTR-GFCCVEGCSA-N 391.880 2.751 30 1 GFEF C=CCC/C=C/C(=O)N(C)CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 26500708 RPDMEPZEYWCUIG-LXXRFIIISA-N 388.489 2.940 30 1 GFEF N#CCNC(=O)[C@H](Cc1cccc(-c2ccncc2)c1)NC(=O)c1ccccc1 43064489 STJLGGUWJOEIHR-NRFANRHFSA-N 384.439 2.729 30 1 GFEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)[C@H](CC)O3)c1 220716150 YOCKQJMJWGYCKD-REWPJTCUSA-N 389.455 2.848 30 1 GFEF COCCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccc(C#N)cc2)n1 82158842 XHYRXUXLRYAJLS-UHFFFAOYSA-N 379.464 2.946 30 1 GFEF CCOC(=O)[C@@H](C#N)[C@@]1(C(=O)OCC)CC(=O)c2ccc3c(c2O1)CCCC3 587505270 LQJGKUDZMPAFIY-IIBYNOLFSA-N 385.416 2.535 30 1 GFEF Cc1ccn2cc(COc3ccc(/C=N/NC(=N)N4CCCC4)cc3)[n+](C)c2c1 26828397 PSHJPRAKOQZTDA-ZVHZXABRSA-N 391.499 2.605 30 1 GFEF CN1CCC(C)(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1 219291855 WMXMRYCYIHGDFQ-KRQVXIAISA-N 398.526 2.500 30 1 GFEF C=CCC1=C(O)C(=O)C2=C(C[C@@H](OC(C)=O)[C@@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1=O 238761586 LANMIDWQVGAJQW-BGXPRYDISA-N 388.460 2.962 30 1 GFEF O=C1CCCC2=C1[C@]1(O)C(=O)c3ccccc3[C@]1(O)N2c1ccc(Cl)cc1 299860374 JFCGASWQFYPKHG-LEWJYISDSA-N 381.815 2.940 30 1 GFEF Cc1ccnc2c1CCN[C@]2(C)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1F 963072674 UHMGZVWZLSQKJN-NRFANRHFSA-N 383.276 2.633 30 1 GFEF Cc1sc(NC(=O)c2cccc(COc3ccccc3)n2)nc1CC(=O)NO 28466100 IFMVPLWFKLYRDU-UHFFFAOYSA-N 398.444 2.726 30 1 GFEF CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccsc2C[C@H]1C(=O)NO 58583396 CDUNTBSHRUTDFM-MQNRADLISA-N 396.405 2.544 30 1 GFEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1n1cc(C2(O)CCCCC2)nn1 40836672 KHPUEYZUOUVPQB-HXUWFJFHSA-N 393.443 2.956 30 1 GFEF NC(=O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587875614 YHYVLRHEKWUVIC-UHFFFAOYSA-N 375.255 2.997 30 1 GFEF CCn1nc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(=O)O 587879354 OTSRZFGLCCGQAY-UHFFFAOYSA-N 394.258 2.927 30 1 GFEF O=C1COCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2 13580047 AGONOBBCSZYGHI-ZDUSSCGKSA-N 380.169 2.780 30 1 GFEF CC(=O)OCC1=CCC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@H](C(C)C)[C@H](OC(C)=O)C1 2356408968 USLIXTLJRXGPBH-ONUIULTDSA-N 396.480 2.953 30 1 GFEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21CC(=O)N(C)C(N)=N1 116246808 ZZMSMTYJMCOVRM-TVNWEXPRSA-N 391.515 2.952 30 1 GFEF C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](O)[C@@]1(O)C(C)(C)CCC(=O)[C@]21C 28970180 XKTJWVAVUXZAPA-ISSLHIBUSA-N 388.460 2.514 30 1 GFEF CC[C@H](C)C[C@H](C)OC(=O)[C@]1(C)C(=O)C=C2C=C(C=CC(=O)O)OC=C2C1=O 2356531479 ZXSOJTQBDVXPIZ-OYMPBJRDSA-N 388.416 2.878 30 1 GFEF CC(=O)OC[C@]12C(=O)C=C(C)[C@](C)(CCc3ccoc3)[C@@H]1[C@@H](O)CC[C@@]21CO1 2356671664 GYHZFNZXWDGMAW-YOESJJQFSA-N 388.460 2.837 30 1 GFEF O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/N=C1/SCC(=O)N1c1ccc(F)cc1 101391283 JWSYSWWJAWCJGZ-HEHNFIMWSA-N 399.363 2.526 30 1 GFEF COC(=O)c1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881588 RRDQKBIAWOHBCX-UHFFFAOYSA-N 377.227 2.885 30 1 GFEF CC[C@@H](COC)Oc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1 169706403 HAGKOWDCINNCKQ-IERDGZPVSA-N 381.476 2.747 30 1 GFEF O=C(O)C[C@@H]1S/C(=N\N=C\c2ccccc2[N+](=O)[O-])N(c2ccccc2)C1=O 28522844 SWKXPEMHFGPTKT-XWIYIHPTSA-N 398.400 2.908 30 1 GFEF CCN/C(=N\S(=O)(=O)c1cccc(C(F)(F)F)c1)N1C[C@@H](CC)C=N1 72123144 MUXQJHWPMFQURI-NSHDSACASA-N 376.404 2.687 30 1 GFEF CO[C@H]1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O 653851556 NHZDSMGJVGSQFC-KQPPXVQYSA-N 394.836 2.531 30 1 GFEF C[C@@](O)(C#Cc1cc(-n2ccc3c[nH]c(=N)nc32)c(F)cc1F)c1nccs1 1857557444 JGPBZZUKQLVWNM-LJQANCHMSA-N 397.410 2.827 30 1 GFEF O=C(OCC#CCN1C[C@H]2C[C@H]2C1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1 28477340 RWNYWCGRKWGSIZ-CALCHBBNSA-N 397.421 2.699 30 1 GFEF Cc1cn2cc(C(=O)N3CCN(C)CC3)cc2c(C#Cc2ccccc2F)n1 29125095 JAEDFBQWCPEFSI-UHFFFAOYSA-N 376.435 2.569 30 1 GFEF COCCN=c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1 587887627 VUFASAZURKGENQ-UHFFFAOYSA-N 392.286 2.579 30 1 GFEF N#Cc1ccc(N(CC(=O)N2CCC(N)CC2)Cc2ccc(C#N)c(F)c2)cc1 1772606472 ILGMRGFVLJWRGJ-UHFFFAOYSA-N 391.450 2.525 30 1 GFEF Cc1c(C(=O)N2CCC(C(C)(C)C#N)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857617836 AQUGDTKNQRCQCU-UHFFFAOYSA-N 394.479 2.567 30 1 GFEF CC(=O)N[C@H](C)c1nc(C=CC=CC(=O)C[C@@H]2CC(=O)CC[C@@]2(C)O)cs1 2356658450 SQWIUXIQFDGCBG-WAWZGNHOSA-N 390.505 2.989 30 1 GFEF C#CCNC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1 13656531 WAAHKBSDZWHARF-QAPCUYQASA-N 397.393 2.958 30 3 GFEF N#Cc1ccc(C(=O)NC(=O)Nc2cccc([C@@H]3CN4CCSC4=N3)c2)cc1 29393483 MAHQICFFOSFAMU-KRWDZBQOSA-N 391.456 2.980 30 1 GFEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@H](O)[C@H](C)[C@H]1O[C@@H]1C=C(C)C 2356496404 INDVJVFRQZLXKM-BMGTVUPLSA-N 390.432 2.920 30 1 GFEF Cc1ccc2cc(C#N)c(N3CCCN(C(=O)[C@@H]4CCCO4)CC3)nc2c1C 32303843 JPDZBDYUZKBBCI-IBGZPJMESA-N 378.476 2.941 30 3 GFEF COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](OC[C@@H]2C(=O)CC[C@@H]2C)OC(C)=C1 1911582188 LXWOVDUGPWAOIU-SKJVJALBSA-N 398.411 2.968 30 1 GFEF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587204689 RDMSFFQFTROXOK-ZDUSSCGKSA-N 381.358 2.532 30 1 GFEF Cc1noc([C@@H]2CC3(CC3)CN2C(=O)[C@@H](CC(=O)NO)CC2CCCC2)n1 1911586501 PRFKJWIKWQFIIC-CABCVRRESA-N 376.457 2.524 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@]1(C)[C@@H]2[C@](C)(OCC)CC[C@H]1O 2356687095 DAKUXWHTYLDIRO-MRVUZGHDSA-N 392.492 2.938 30 1 GFEF N#CCCOc1ccc([C@@H]2O[C@H](c3c[nH]c4ccccc34)C(=O)N[C@H]2CO)cc1 86034976 GMCSPTIRNYGHRP-PCCBWWKXSA-N 391.427 2.750 30 1 GFEF CC(C)(C)OC(=O)N1C[C@](C)(C=O)c2ccccc2[C@@]12c1ncccc1C[C@H]2N 963290154 USQWLTVMNQBRSC-SXSPYAJSSA-N 393.487 2.916 30 1 GFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OCc3cc(C)on3)nc2)cc1 169706383 FODCNKCBXPDBLP-HNNXBMFYSA-N 390.443 2.819 30 1 GFEF C[C@H](C(=O)c1ccc(F)cc1F)N1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 1857606596 VXSTWXMXGUQUHY-GIPWTMENSA-N 383.354 2.875 30 1 GFEF CC[C@](C)(O)/C=C(C)/C=C/C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1 35794547 YXODGSRGYORXHI-JHPMCAIRSA-N 398.455 2.950 30 1 GFEF COc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(OC(F)(F)F)cc1)[n+]2[O-] 40949524 OZTCYWBPMRQJHJ-UHFFFAOYSA-N 377.278 2.552 30 1 GFEF COC1=C[C@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]2(C)C1=O)[C@@]34C 3978635 IOSXSVZRTUWBHC-MXBBZXOBSA-N 388.460 2.819 30 3 GFEF in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(-c2nc[nH]n2)s1 587899246 YKDRIVQLSNVTSR-UHFFFAOYSA-N 392.271 2.945 30 1 GFEF Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)n1 587881578 RKPIHAMWVMABFA-UHFFFAOYSA-N 378.215 2.500 30 1 GFEF CC(C)c1cccc(C2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1 29037969 GNZQSAUOKCWSHO-PMACEKPBSA-N 399.535 2.780 30 1 GFEF C=CC[C@]12C=C(OC)C(=O)O[C@@](OC)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2O 195461677 IUHQIKDZBFIBHL-YJYUEKBASA-N 388.416 2.502 30 1 GFEF CN(CCCP(=O)(O)O)CCON=C(c1ccccc1)c1ccccc1 299860812 HEPNNRNLIDAFBH-UHFFFAOYSA-N 376.393 2.955 30 1 GFEF CN(Cc1nc2c(Cl)c(Cl)cnc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928482 AUIGPTCDIQWBIB-UHFFFAOYSA-N 396.259 2.957 30 1 GFEF CC1=CC(=O)[C@H]([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)C(=O)O1 587834183 QUDRRUVTFFRHCA-ASOWGIATSA-N 382.229 2.984 30 1 GFEF N[C@@H]1c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C[C@@H]1O 587885280 ZZCFPDRNGZQEEC-AZUAARDMSA-N 389.282 2.621 30 1 GFEF Cc1ccccc1-n1c(O)c(/C=N\[C@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 1779698337 WHKWVYFQNHIQLN-QZDMBBGESA-N 396.468 2.611 30 1 GFEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@H](O)[C@H](C)[C@@H]1O[C@H]1C=C(C)C 2356496405 INDVJVFRQZLXKM-GKEYINFOSA-N 390.432 2.920 30 1 GFEF N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(CCO)n3)cc2)cc1 96258205 DXTJRDMZJMSNCP-UHFFFAOYSA-N 379.441 2.956 30 1 GFEF C[C@H](c1ccc(O)cc1)[C@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 253632512 GBDLVTPTPMZHQV-OCBCSQNSSA-N 389.473 2.559 30 1 GFEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnn1CCCN 587881380 KZYGISDBXSOCCI-UHFFFAOYSA-N 379.291 2.558 30 1 GFEF N#C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1 13737629 JSVXZUVJGWNNSX-SNRMKQJTSA-N 383.517 2.598 30 1 GFEF N#CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147715483 FSKDJHMJFCWDOT-HDICACEKSA-N 398.507 2.516 30 1 GFEF C/C=C1/C(=O)[C@]23CCN(C)CC[C@H]1C[C@@H]2N(C(C)=O)c1cc(OC)c(OC)cc13 238758301 SSEGBBKFPCLCKO-MMHPIKLDSA-N 398.503 2.938 30 1 GFEF N#C[C@@H]1[C@H](c2ccc(-c3cncnc3)cc2)[C@H](CO)N1C(=O)Cc1ccccc1 95898135 OPKRCVVELWLOIA-GIWBLDEGSA-N 384.439 2.565 30 1 GFEF C[C@@H]1[C@H](c2ccccc2)O[B@-]2(c3ccc(Br)cc3)OC(=O)C[N@+]12C 299844851 BMOJOFPZARBANC-BAXCTAAUSA-N 388.070 2.758 30 1 GFEF C[C@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc3ncccc3c2)C1=O 169268796 RSKIXUXUCRJFFV-NRFANRHFSA-N 376.416 2.961 30 1 GFEF CC(=O)[C@H](C)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@@H]12 2356798433 PHFALJYXJJZRDH-JNSNWMRSSA-N 394.379 2.698 30 1 GFEF CC(=O)O[C@H]1C/C(C)=C/C[C@H](OC(C)=O)[C@]2(C)O[C@H]2[C@H](OC(C)=O)[C@@H]1C(C)C 238770947 IOLOFSHKLHMLAN-CUJJNVRSSA-N 396.480 2.951 30 1 GFEF COCCCOc1cccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)n1 299823941 CBSZTXHMDYXAMD-SFHVURJKSA-N 381.457 2.623 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@H](O)C(=O)O)c1 587883100 WDOKGENCKYRGBS-SFHVURJKSA-N 392.238 2.822 30 1 GFEF CC[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857544243 FVJDZHSYZKWHAK-FQEVSTJZSA-N 383.354 2.876 30 1 GFEF CC(=O)C[C@H](C)C(=O)C1=C(O)[C@]2(C[C@H](C)C(C)=C[C@H]2C=CC(=O)O)OC1=O 2356334570 JOZRZQMZAIQZPI-VXHCHZMVSA-N 376.405 2.522 30 1 GFEF S=C(N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3)Nc1ccccc1 22884701 HLRGSIAESZQPHQ-HIXSDJFHSA-N 391.544 2.528 30 3 GFEF C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)CO)[C@H]2[C@@H](O)C[C@H]1C3 2356443494 NSAONOIMMKIRAT-HFRYNULHSA-N 376.493 2.639 30 1 GFEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O 72140925 ZTVNRCQJNOFPGA-MQAARBLVSA-N 390.476 2.732 30 3 GFEF CN1CCN(c2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)cc3)cc2)CC1 34660817 GMVVHXZUJYEMOO-PWHKKFIBSA-N 391.471 2.853 30 1 GFEF Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C2CC3C2)no1 473164940 FZJMLWNUSUKYPU-MRHLONDUSA-N 388.427 2.637 30 1 GFEF O=C(OCC#CCOC1=C(Cl)C(=O)c2cccnc2C1=O)c1ccccc1 1772601188 BYSXBCYGFWRURX-UHFFFAOYSA-N 381.771 2.788 30 1 GFEF COC1=CC(=O)C(OC)=C([C@@H](CCCCCCCCCO)OC(C)=O)C1=O 1772623752 VLFKWGWFCYFHPN-MRXNPFEDSA-N 382.453 2.614 30 1 GFEF C[C@H]1O[C@@H](CC(=O)O)Cc2c1c(O)c1c3c(c4n(c23)[C@H]([C@@H](C)O)CC4)C=CC1=O 13367183 AWMWNWIBOOYESP-BIAAXOCRSA-N 397.427 2.902 30 1 GFEF in-vitro N#Cc1cccc(CSc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)c1 1857555600 ZZYNLIKHJMZGOW-KRWDZBQOSA-N 391.452 2.612 30 1 GFEF C[C@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(F)cc1 10450319 JMNMTGAPNKHBDJ-LLVKDONJSA-N 386.832 2.564 30 1 GFEF CC[C@@](C)(O)c1cn([C@@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)nn1 96904271 ZFNUJYXVCGAIRX-SPLOXXLWSA-N 381.432 2.969 30 1 GFEF CO[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)ccc32)cc1NC(C)C 1772639999 ZKOIFCOSDJVASQ-SFHVURJKSA-N 396.426 2.784 30 1 GFEF CC(=O)C1=C2C=C3C=C(C=CC(C)=C[C@H](C)CCO)OC=C3[C@@H](O)[C@]2(C)OC1=O 2356493922 KRCVYHUEUHHWKT-LMIFWLCCSA-N 398.455 2.807 30 1 GFEF C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])Sc1ccc([N+](=O)[O-])cc1 26377464 YGNBXMMBEIMICG-LLVKDONJSA-N 392.393 2.906 30 1 GFEF COc1cc2c(cc1OC)[C@@H]1CN/C(=C\C(=O)c3cccc(F)c3)C(=O)N1CC2 96934315 JEVMDCYHIZLHCL-PNDHZVEESA-N 396.418 2.639 30 1 GFEF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1 587241705 HNJHBZRCLWCYPB-UHFFFAOYSA-N 377.364 2.816 30 1 GFEF C=CCN1C(=O)S[C@H](Cc2nc3cc(C#N)cc(Br)c3[nH]2)C1=O 587038435 HSWZMTLMKYUWHJ-LLVKDONJSA-N 391.250 2.990 30 1 GFEF C[C@](CCc1ccc(Oc2ccccc2F)cc1)(C(=O)NO)S(C)(=O)=O 169686449 FIXKQMONTCJVPL-SFHVURJKSA-N 381.425 2.859 30 1 GFEF Cc1cccc(C=NN2CC(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 2356738238 GCJWFWYXVUSHCO-QHCPKHFHSA-N 386.455 2.953 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[C@H](O)C(=O)O 587880042 OGQWCUOXTIYPPD-SFHVURJKSA-N 392.238 2.822 30 1 GFEF C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2 103253347 LMHJOWPCTJQWER-BVSLBCMMSA-N 375.428 2.953 30 1 GFEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)[C@@]2(O)[C@@H](OC)O1 2356710500 GOQQRZOTZSUDEC-MVJVHMHOSA-N 396.867 2.548 30 1 GFEF C=CCN1CCC[C@@H]1CNC(=O)c1c(O)c(OC)cc(Br)c1OC 34343077 QSMBPKWYIRFETR-LLVKDONJSA-N 399.285 2.552 30 1 GFEF NNc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2[nH]ncc12 587885557 OEVCUJZZVNELMI-UHFFFAOYSA-N 388.258 2.866 30 1 GFEF CS(=O)(=O)Nc1ccc(CCN2C[C@@H]3c4cc(C#N)ccc4OC[C@H]3C2)cc1 140874191 QENYNNSJVREWOL-XLIONFOSSA-N 397.500 2.580 30 1 GFEF CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@H](/C=C/C(=O)NO)CC3)cc21 299839407 RIHKXPFNMAZMOA-KTRQRASZSA-N 399.491 2.904 30 1 GFEF N#Cc1nc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c2nc1C#N 587075016 BMEKIRDNHZPBIW-UHFFFAOYSA-N 376.767 2.585 30 1 GFEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)n1 587881714 XYZJMSAMRAYHED-UHFFFAOYSA-N 393.226 2.591 30 1 GFEF COC1=CC(=O)c2cc3c(cc2C1=O)C(=O)[C@]1(O)OC[C@]2(C)CCC[C@@]3(C)[C@H]21 2356379701 FYMHBDYBAOKOHD-KJJMTIBFSA-N 382.412 2.575 30 1 GFEF Cn1cccc1C(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(C#N)c1)C2 3956211 VDBBPHHCHYCBAH-UHFFFAOYSA-N 377.448 2.667 30 1 GFEF N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3ccccc3)C2=O)cc1 13863846 MRONYHYWJWVKKK-QFIPXVFZSA-N 385.471 2.694 30 1 GFEF C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)Cc3sc(=N)[nH]c3[C@H](C)[C@H]2[C@@H]1O 2356852205 QNZURWWMIQRUEG-IJJFJUKRSA-N 390.553 2.617 30 1 GFEF Cc1ccc(S(=O)(=O)/N=C(\O)[C@@]2(C)CCN2C(=O)CC2CCCC2)nc1 61926902 WYBCTAHDFZTNRS-GOSISDBHSA-N 379.482 2.607 30 3 GFEF CC(C)NC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)nn1C 143584350 JDKHDUCIEBBEQQ-UHFFFAOYSA-N 394.479 2.841 30 1 GFEF C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)Cc3ccccc3)[C@@H]12 238737158 ZAMTYQKWIRYCCW-HBFVEMTASA-N 382.456 2.976 30 1 GFEF C=CCc1cccc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c12 586955952 XBBSDDDGXTVFIP-UHFFFAOYSA-N 382.489 2.858 30 1 GFEF C#Cc1cc(OC2CCOCC2)cc([C@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1 14953274 ZWQVDURIYFGIDM-FQEVSTJZSA-N 393.443 2.748 30 1 GFEF COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)C=CC[C@H](C)OC2=O 1857554478 VEVUBFZLKUNGER-WNVHLOTPSA-N 398.411 2.536 30 1 GFEF N#CC1(NC(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccccc3)cc2)CC1 1857757325 OADXAYFUNDLZSN-FQEVSTJZSA-N 390.487 2.753 30 1 GFEF N#CCC(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 26471825 LORSXCLZHKMKKT-ICSRJNTNSA-N 378.428 2.530 30 1 GFEF COc1ccc2cc([C@H](C)C(=O)N3CCC[C@H]3C(=O)NCCS)ccc2c1 28569749 LMIAUMNBWRQUSA-LIRRHRJNSA-N 386.517 2.989 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CC=C[C@](C)(O)CC=C[C@H](C)[C@H]2OC(C)=O 2356813740 BUCLYWAHMRNCQH-RGUXXRPSSA-N 390.476 2.857 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1O[C@H](CO)C2 587889138 WDUFRAFDZQYJAW-KRWDZBQOSA-N 390.266 3.000 30 1 GFEF C=C/C(C)=C/[C@@]1(C)SC(=O)C=C1OCC(=O)NCCNC(=O)OC(C)(C)C 205420195 HZRZDJSSJBFVQK-XSSIKURBSA-N 396.509 2.692 30 1 GFEF C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21 13642777 BZKAJGNFRZFZTB-UHFFFAOYSA-N 399.476 2.999 30 1 GFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OC[C@H]3CC3(F)F)nc2)cc1 169706419 VQHJKNXQVGVPEG-IFXJQAMLSA-N 385.414 2.978 30 1 GFEF COc1ccc(C#C[C@](C)(O)c2nccs2)cc1-c1c[nH]c2c[nH]c(=N)nc12 1857558371 VIAWNOMOHQIVAX-FQEVSTJZSA-N 391.456 2.762 30 1 GFEF C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@](O)(CC(C)=C[C@@H](O)C1)O[C@@H]4OC(C)=O 2356437000 CMJANKGYCHNBQY-WTNOFXFJSA-N 392.492 2.976 30 1 GFEF CCCCN(C)C[C@H]1O[C@@H](CN[C@H](C=O)Cc2cnc[nH]2)C[C@H]2CCCC[C@H]12 1911579402 XTDYRRXAUUTJAL-KMKNWIINSA-N 390.572 2.805 30 1 GFEF CO[C@]12CC(=O)C(=C(O)C=Cc3ccccc3)C(=O)[C@]1(O)Cc1ccccc1O2 2356537846 ISCSKUFWOOOPOR-PKTZIBPZSA-N 392.407 2.763 30 1 GFEF CC[C@H](C=CC=CC=CC(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O)CO 2356619100 TVSMLVYMTMBUHC-CRAIPNDOSA-N 383.444 2.501 30 1 GFEF CC1(C)OC(c2ccc(S(N)(=O)=O)c(F)c2)=C(c2ccc(F)cc2F)C1=O 138233511 GKHPENSFLWPQEQ-UHFFFAOYSA-N 397.374 2.998 30 1 GFEF COc1nc2c(c(=O)n1C)NC1=C(C(=O)c3ccccc31)[C@H](c1ccccc1)N2 45495563 MZFKCSVHRCYYIS-INIZCTEOSA-N 386.411 2.975 30 1 GFEF CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CC(=O)O)n1 587885396 GOCHUVMUQIVCAF-UHFFFAOYSA-N 394.258 2.547 30 1 GFEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CC(=O)O 59789349 MSUMOHDXPKCNSB-WQOLYWBZSA-N 376.493 2.941 30 1 GFEF endogenous,in-man N#C[C@@H]1C[C@H](C(F)(F)F)CN1C(=O)CNC(=O)c1cccc2ccccc12 84604504 QTTLXPRANRJVOU-KBPBESRZSA-N 375.350 2.873 30 1 GFEF N#Cc1cccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc12 586945863 CFHUTWNFBSOOTK-OAHLLOKOSA-N 382.445 2.559 30 1 GFEF CCOC(=O)c1c(C)[nH]c(C)c1[C@]1(CC#N)N[C@H](C(=O)O)Cc2cccc(F)c21 962906558 QMZQKUWAIFRJAG-BTYIYWSLSA-N 399.422 2.704 30 1 GFEF C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=N/O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 40763928 PXFCVALKVVALQA-XTMLNIDTSA-N 379.796 2.953 30 1 GFEF CN1C(=O)[C@@]2(O[C@H]3C=CC=CN3C3=C2C(=O)CCC3)c2cc([N+](=O)[O-])ccc21 199741819 OFAGMTRKLNVJOY-FXAWDEMLSA-N 379.372 2.515 30 3 GFEF CC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1[C@@H]1[C@H]2CN(C3COC3)C[C@H]21 148081658 NNBBVFZRQWGQDA-WGMWDUQUSA-N 388.475 2.923 30 1 GFEF CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CN(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C 95921022 ZTAVKALHSBCIRD-ABXOMAQFSA-N 381.513 2.855 30 1 GFEF in-vitro O=S(=O)(O)OCCC#CC#CCCCCC#CC#C/C=C/Br 13379576 ZYRPLGCEMFCUPQ-FYWRMAATSA-N 383.263 2.679 30 1 GFEF N#Cc1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)cn1 1857552180 LPURNEQRSBXUFH-SFHVURJKSA-N 396.401 2.802 30 1 GFEF COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccc(C#N)cc2)c1=O 1857609418 LOGQKDBAHABNGM-UHFFFAOYSA-N 388.427 2.662 30 1 GFEF COc1cccc(C(=O)/C=C/c2ccc([C@H]3N=C(N(C)C)NC(=N)N3)cc2)c1 1857641466 CBKWTBAYRJSNNP-VSRDTVRMSA-N 377.448 2.635 30 1 GFEF COc1cccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c(=O)c3ccccc32)c1 103217883 ZEYRZFOIYUJHEC-GRSHGNNSSA-N 379.368 2.768 30 1 GFEF CC(=O)O[C@@H]1CC[C@](C)(CO)[C@@H]2C[C@H](O)[C@@H]3C[C@@H](C(C)C)C(=O)C=C3[C@@]21C 2356410109 BGAIDCNTIZDXRM-RGLWHVJQSA-N 378.509 2.885 30 1 GFEF C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(CO)[C@@H](OC(C)=O)CC[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1C3 28637924 NSAONOIMMKIRAT-KRGOTXCRSA-N 376.493 2.639 30 1 GFEF N#Cc1c(Cl)cccc1OC[C@H](O)CN1CC[C@@H](O)[C@H]1Cc1ccccc1 28137312 HGYZSNLBZWBKTE-NSISKUIASA-N 386.879 2.629 30 1 GFEF C=C1[C@H]2CC=C(C)[C@H]2[C@@H](O)[C@@H]([C@H](C)[C@H](C=CC(C)(C)O)OC(C)=O)C[C@H]1O 2356528812 ITHXYSLFNLWDTL-OTIVAYNUSA-N 378.509 2.762 30 1 GFEF CC(C)C[C@H](NC(=O)c1cccc(-c2cnc(N(C)C)s2)c1)C(=O)NCC#N 82061429 KOEQDSUDAMLQCB-INIZCTEOSA-N 399.520 2.660 30 1 GFEF CN(Cc1nc2ccc3ncccc3c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928991 OBOHTNDNZFMAFL-UHFFFAOYSA-N 377.429 2.803 30 1 GFEF COc1ccc(CN2C[C@@H](F)[C@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cn1 2356301777 DXIQEKVFAYRSOX-CRAIPNDOSA-N 381.411 2.577 30 1 GFEF CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@H]2CCCC[C@]12OCCO 26938091 JNPZIROFILLMAS-XTTAUWAHSA-N 390.524 2.575 30 1 GFEF C=C1CC[C@@H]2[C@H](COC(C)=O)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC(=O)c1ccoc1 2356477880 LHXIWIPXYXQBOU-IEYHANHQSA-N 376.449 2.746 30 1 GFEF CC(C)=CCC[C@@H](C)/C=C/C=C(\C)C(=O)/N=C(\N)NCCCCNC(=N)N 34072931 HKFHCLUMLQKJJJ-HXFJVCKYSA-N 376.549 2.566 30 1 GFEF O=C1/C(=C/c2ccc(OCCN3CCOCC3)cc2)COc2cc(O)ccc21 299854190 VRGYVGIDVVJINA-GHRIWEEISA-N 381.428 2.762 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)C[C@@]1(C)O[C@@H]1C)C(C)=CCC[C@@]1(C)O[C@H]21 1857742347 WQJHDMOHRMVSTC-LCWAWZCQSA-N 376.449 2.851 30 1 GFEF C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(CC(C)=O)=C2[C@@H]1OC(C)=O 2356408546 IOQQTTLXCIGHQO-KTCWVQTQSA-N 376.449 2.948 30 1 GFEF C=C1C[C@@]23C[C@@]1(OC(C)=O)CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@H]3O 2356457708 ZQHDTFNARRKDOJ-DHZZTMSNSA-N 392.492 2.667 30 1 GFEF COc1cccc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)c1 104035596 KCKYRHZXJGDXMH-HQMFNGAOSA-N 395.411 2.982 30 3 GFEF C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(OCC)CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 238784731 DAKUXWHTYLDIRO-BBJYNVPCSA-N 392.492 2.938 30 1 GFEF C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)O 95099172 GBUOICISJGZDNG-DYWWHBPLSA-N 398.521 2.886 30 1 GFEF biogenic,in-vitro C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 255208924 FDFUXGSOHNJEAN-ITVBJSIGSA-N 386.488 2.703 30 1 GFEF C=C1[C@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@H]4[C@@]5([C@@H]6CC[C@@]4(C)[C@@H](O6)N(CC)[C@H]15)[C@@H]3C[C@H]2O 255287013 ZHCWRURMFHHTTG-UZJDVSRKSA-N 399.531 2.727 30 1 GFEF CCCCC#C[C@@H]1C=C[C@H](Oc2cc(OC)c(OC)c(OC)c2)[C@@H](CO)O1 13783157 YXOBPFNNYFYATC-OXFYSEKESA-N 376.449 2.969 30 1 GFEF CCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1 14115712 GMMKCINBVUPREM-RCCFBDPRSA-N 378.469 2.923 30 1 GFEF C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)C2CCCCC2)cc1OC 29126395 HBZOYAJWGVFTME-JOCHJYFZSA-N 383.488 2.965 30 1 GFEF COc1ccc(S(=O)(=O)c2nc3ccccc3cc2/C=C/C(=O)NO)cc1 1772636065 KIFDIACFECYMKV-IZZDOVSWSA-N 384.413 2.595 30 1 GFEF Cn1nc(-c2cccc(C#N)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1 150107742 GTPOAGXQTJFDTR-OAQYLSRUSA-N 387.443 2.872 30 1 GFEF C[C@@H]1CCC[C@@H](C)N1Cc1ccc(CNCCN2CCN=C2C(C#N)C#N)o1 169714643 PIUFAQCFPPAAJR-IAGOWNOFSA-N 382.512 2.510 30 1 GFEF CCc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1 43079013 KJDPTHLLJDQIMT-UHFFFAOYSA-N 398.506 2.814 30 1 GFEF CCCCCCCCCCC1=CC2=CN(COC(CO)CO)C(=O)N[C@@H]2O1 43589876 PIADIDBWXDISGK-LJQANCHMSA-N 382.501 2.994 30 1 GFEF CCOc1ccc2nc3c(cc2c1)CN(CCCO)/C(=N\CCOC)S3 13116505 DNLHLTHAHUZYPU-FMQUCBEESA-N 375.494 2.926 30 3 GFEF COc1cc(/C=C\C(=O)CC(=O)C[C@H](O)c2ccc(O)c(OC)c2)ccc1O 14444470 NKDVMZOMVJQUDC-ORUDLHBZSA-N 386.400 2.780 30 1 GFEF endogenous,in-man C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C/[C@@H](C)C1 169304766 WOFFENQLRMDHKE-LWELTMSXSA-N 380.481 2.700 30 1 GFEF Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NO)cc1 10450328 CEAPHMVOMZPWQA-ZDUSSCGKSA-N 382.869 2.733 30 1 GFEF CC(=O)C1=Cc2cc(O)c(O)cc2[C@@]12OC(C=Cc1ccc(O)c(O)c1)=CC2=O 2356506605 HCUSHIWVGLUDLU-QFIPXVFZSA-N 392.363 2.887 30 1 GFEF COC(=O)[C@H](CC(=O)/C=C\c1ccc(OC)c(O)c1)Cc1ccc(O)c(O)c1 238786660 VYFUSTSYPVYFTB-BYPUDFOVSA-N 386.400 2.816 30 1 GFEF COC1=C(OC)[C@]2(C=CC1=O)N[C@H](C)Cc1ccc(F)c(Br)c12 587814035 XOMMXIOGHQBXKV-VVVCHXIZSA-N 382.229 2.961 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(O)c([N+](=O)[O-])c1 587887683 YHPDGTKGJPMESF-UHFFFAOYSA-N 380.187 2.713 30 1 GFEF C[C@H](CCCCC(=O)NO)Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O 1857651177 HSDJTUYRTRFTOT-SNVBAGLBSA-N 399.369 2.911 30 1 GFEF CN(C)CCNC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N\O 66066503 PVDQHLYZQBCVLS-KOEQRZSOSA-N 393.447 2.987 30 1 GFEF C=C(COC(C)=O)[C@H]1CC[C@@H](C)[C@H]2CC(=O)C(CC(C)=O)=C2[C@@H]1OC(C)=O 238764576 IOQQTTLXCIGHQO-OAXZFORRSA-N 376.449 2.948 30 1 GFEF O=C1C=CN(Nc2ncccc2[N+](=O)[O-])C(=O)[C@H]1Cc1c(F)cccc1Cl 957634026 JYZRAKCUWPJJHQ-NSHDSACASA-N 390.758 2.893 30 1 GFEF COC(=O)C(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1 28953106 WLVDRBILAJRTQN-ZDUSSCGKSA-N 388.445 2.752 30 1 GFEF C=CCC1=C[C@@]2(OC)C(=O)[C@@H]([C@@H]1O)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 2356588978 NWXSUVZITFIXOL-ZCSUPFIUSA-N 388.460 2.893 30 1 GFEF CC1=CC(=O)C=C2CC[C@@H]3[C@@H]4C[C@H](C)[C@](O)(C(=O)O)[C@]4(C)C[C@H](O)[C@@]3(F)[C@]12C 253697621 BAORHDJHXHXDAU-UNPQRLNPSA-N 392.467 2.809 30 1 GFEF CCOC(=O)[C@H]([C@@H]1CCC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3)[N+](=O)[O-] 587432357 JOLPUYHIOYCAJE-JURPJUOCSA-N 389.404 2.580 30 1 GFEF CC(C)/N=C(\O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc12 6920260 IRPNEHOFNGWLMM-CYBMUJFWSA-N 391.493 2.804 30 1 GFEF COc1ccc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2C[C@H](C)O)c(OC)c1 100446621 JESCEECOCKOKAU-FLUIYISISA-N 397.427 2.506 30 3 GFEF O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N=C1N=CC=N1 2356317513 XOZQGUHXQHZJIP-UHFFFAOYSA-N 375.340 2.582 30 1 GFEF C=C1[C@@H](OC(=O)C(C)(C)[C@H](C)O)C[C@@H]2C[C@@H]1[C@@]21CO[C@@]2(C[C@H](C)C(=O)O2)C1 195359340 ZRQVIGLTTXPLCI-LBAABOTNSA-N 378.465 2.587 30 1 GFEF C#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1 95601107 CQEOGCIXQLQZTF-GOSISDBHSA-N 388.349 2.650 30 1 GFEF CCOC(=O)[C@]1(CC#N)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963186468 QPWLBGADDIMMLF-SWLSCSKDSA-N 390.745 2.630 30 1 GFEF C[C@@]12[C@@H]3CC[C@@H]([C@@H]3O)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O 1772624676 QBJDBCSFNWDVJY-DMVVEVTLSA-N 386.395 2.502 30 1 GFEF COC(=O)c1ccccc1-n1c(N)c(C#N)c(-c2ccc(N(C)C)cc2)cc1=O 1772576093 WZBGSJYVAIVCGI-UHFFFAOYSA-N 388.427 2.811 30 1 GFEF CCc1nc(=N)[nH]c(N)c1-c1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1 1911571852 CHZMNTOWTCRUDZ-LFYBBSHMSA-N 375.432 2.886 30 1 GFEF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 586932227 WMCYBBYKTRIQON-UHFFFAOYSA-N 390.852 2.917 30 1 GFEF COc1ccc(C#C[C@@](C)(O)c2nccs2)cc1-c1c[nH]c2c[nH]c(=N)nc12 1857558373 VIAWNOMOHQIVAX-HXUWFJFHSA-N 391.456 2.762 30 1 GFEF COc1cc(Cc2cnc(N)nc2/N=C/c2cccc(O)c2)cc(OC)c1O 1772608575 JTUZALYSQYKOQJ-LSHDLFTRSA-N 380.404 2.829 30 1 GFEF CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCC/C2=N\C(=O)c2ccncc2)[C@@H]1O 27558628 ITMPDRLOOXKUBC-YGGJGALFSA-N 390.443 2.861 30 1 GFEF C=CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(Cc2cccs2)nn3C)C1 82196298 QLNWPJAQRBZEKT-UHFFFAOYSA-N 382.489 2.765 30 1 GFEF C[C@]12CC[C@@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)C1=CC[C@@H]2C1=CC(=O)OC1 255221788 JTPOKVNLEAJBLN-DXIKWKKSSA-N 386.488 2.703 30 1 GFEF NCc1cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587891164 QLVZBRUATJNBPQ-UHFFFAOYSA-N 387.270 2.810 30 1 GFEF N#Cc1cc2nc(-c3cccnc3S(=O)(=O)C(F)(F)F)[nH]c2cc1C#N 587127549 WVPIQDLDWOBBCQ-UHFFFAOYSA-N 377.307 2.662 30 1 GFEF C=CCCN([C@H](C)C(=O)OC)S(=O)(=O)c1ccccc1Br 13830250 QYUKBGWXMPXLCN-LLVKDONJSA-N 376.272 2.577 30 1 GFEF CC(C)(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@H]2CCCC[C@]12OCCO 26938085 JNPZIROFILLMAS-QVBWAIIYSA-N 390.524 2.575 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(C(=O)O)n1 587890189 URBRQOGNCBOLBW-UHFFFAOYSA-N 379.199 2.503 30 1 GFEF COc1nccn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12 587890369 CVRORVOSACLCMH-UHFFFAOYSA-N 389.242 2.755 30 1 GFEF C=C1C2=C3C(=O)[C@H]4CC(=O)N(C[C@H]1CCC1=C2C(=C3OC(C)=O)CCO1)C[C@H]4C 2356677460 DIZCGIXPZFGBNL-XFJVYGCCSA-N 395.455 2.822 30 1 GFEF N#C[C@@H]1[C@H](c2ccc(-c3cncnc3)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95898137 OPKRCVVELWLOIA-XPNTWCBSSA-N 384.439 2.565 30 1 GFEF Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2C)c1 299823502 DTTIQSUWHKFPML-DLBZAZTESA-N 391.537 2.529 30 1 GFEF CC[C@H](/C=C/C=C\C=C\C(O)=C1/C(=O)N[C@H](Cc2ccc(O)cc2)C1=O)CO 169336804 TVSMLVYMTMBUHC-BUTCRVDLSA-N 383.444 2.501 30 1 GFEF Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN4[C@@H](C)CO[C@H]2[C@H]34)cc1C 53177205 NABLYBLAFVWDDH-JBZDTAIVSA-N 398.434 2.888 30 1 GFEF C=C[C@]1(C)C[C@H](OC(=O)C(=CC)OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)C1=O 2356528890 MIXCPNGCQCTNLD-XLDQOYKASA-N 390.432 2.654 30 1 GFEF CCCCCCCC=C(C)C(=O)OC1([C@@H]2OC(=O)C[C@@H]2S(=O)(=O)O)CC1 2356868188 WZHHVYZNLLMQMS-GOEBONIOSA-N 388.482 2.941 30 1 GFEF Cc1ccc(NC(=O)c2ccc(C#N)cn2)cc1[C@@]1(C(F)F)N=C(N)O[C@@H]2C[C@@H]21 225700024 NCIHLIKSGIZAGO-YYFZDKIDSA-N 397.385 2.708 30 1 GFEF C=C([C@H](O)/C=C/[C@](C)(O)COC(C)=O)[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299850177 BAUKOQHCLSHMHU-MBQRMRAHSA-N 376.493 2.661 30 1 GFEF COc1ccc(C2(C#N)CCN(C3(C(=O)NO)CC3)CC2)cc1OC1CCCC1 13588517 NUUIJDOADURGSD-UHFFFAOYSA-N 399.491 2.912 30 1 GFEF CO[C@@H]1CCC(=O)C(C[C@@H]2C([C@H](C)CC[C@H](O)C(C)(C)O)=CC[C@]2(C)O)=C1O 2356450637 CKCJMUOWEZXQTL-ZLUZAOEOSA-N 396.524 2.812 30 1 GFEF CCCCCCCCCCCS(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C 36338607 CQNMZDKGSRPDAC-QGZVFWFLSA-O 379.587 2.986 30 1 GFEF COc1ccc2c(c1)/C(=N\N=C(N)N)[C@H](Sc1nc3ccccc3s1)C2 43020906 RVAQAVSWXAHTBR-JZRFMTABSA-N 383.502 2.999 30 1 GFEF CN(CCCCCCC(=O)NO)C(=O)c1ccc([C@](C)(O)c2ccccn2)cc1 146898661 BGQUQHZPYSVQCY-QFIPXVFZSA-N 399.491 2.865 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2c1NCCO2 587889347 XMDUKFXLALTBLN-UHFFFAOYSA-N 376.243 2.903 30 1 GFEF Cc1cc2nnc(O)n2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891232 UKTMGTLAOWEHDZ-UHFFFAOYSA-N 389.242 2.761 30 1 GFEF COc1ccc2c(c1)C(=O)/C(=C\c1ccc(N3CCN(CCO)CC3)cc1)C2 1772585199 IYKIPGQBZWPPMV-RGEXLXHISA-N 378.472 2.632 30 1 GFEF C#CCOc1ccc2nc(/C=C/c3ccc(C#N)cc3)n(CC(=O)OC)c(=O)c2c1 1857583758 OPGIXBYQDZSWCM-DHZHZOJOSA-N 399.406 2.624 30 1 GFEF NC1=N[C@@](c2cc(-n3cc(C#CC4CC4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 220657413 IKXALYONKLWWTC-XAUMDUMWSA-N 386.377 2.967 30 1 GFEF N#Cc1nc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2nc1C#N 586997052 APLDNKHKRRXEIA-UPHRSURJSA-N 395.176 2.758 30 1 GFEF N[C@@H](CC(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890859 XIVBHTSBCSFJQB-HNNXBMFYSA-N 395.242 2.771 30 1 GFEF C[C@](O)(C#Cc1cc(F)cc(-c2c[nH]c3c[nH]c(=N)nc23)c1)c1nccs1 1857545496 HEAPQTZWKCEFOG-IBGZPJMESA-N 379.420 2.892 30 1 GFEF Cn1cc(-c2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)cc3C(N)=O)ccn2)cn1 221166067 BXMLBDGMYPILHT-ACJLOTCBSA-N 390.451 2.776 30 1 GFEF CC(=O)NCCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 13605176 YLSGCDRMEJVTJV-LEWJYISDSA-N 379.460 2.774 30 1 GFEF N#CCC1(N2CCC[C@H](Nc3ncccc3-c3cnc4[nH]ccc4n3)C2)COC1 169171642 IWQGAESJHGYTDV-HNNXBMFYSA-N 389.463 2.579 30 1 GFEF CS[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccc(-c3ccc(C#N)cc3)cc2)C1 1857582256 QZOKEGHUJKJWFT-ACRUOGEOSA-N 390.512 2.870 30 1 GFEF COc1cc(O)c(C[C@H](O)C(C)(C)O)c(O)c1C(=O)C=Cc1ccc(C)cc1 2356377932 PUUOFDSIXUDJHE-IBGZPJMESA-N 386.444 2.985 30 1 GFEF CC(=O)N[C@H](C)c1nc(C=CC=CC(=O)C[C@@H]2C[C@H](O)CC[C@@]2(C)O)cs1 2356456146 SRGQWBBXQYFQCY-GHIPVUKMSA-N 392.521 2.781 30 1 GFEF C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccccc2)C1=O 28651638 XFYNQQVAXPVKNI-WHBLWWBMSA-N 395.400 2.776 30 1 GFEF C=CC[C@@H](Oc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC)C(C)=O 29340754 OXAYWGRIUZPWTG-QGZVFWFLSA-N 381.904 2.906 30 1 GFEF CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1C(=O)CC[C@]21CO1 31155990 XFXPUVAJQDQQQD-ZRXGRRBWSA-N 390.476 2.917 30 1 GFEF CN(C)CC#Cc1cnccc1OCc1nnc2ccc(-c3ccccc3)nn12 139863484 AICDDMGERXFLFY-UHFFFAOYSA-N 384.443 2.678 30 1 GFEF CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccsc2C[C@H]1C(=O)NO 299811880 CDUNTBSHRUTDFM-ODCWNRFASA-N 396.405 2.544 30 1 GFEF O=C1CS/C(=N\N=C\c2ccc3c(c2)OCO3)N1Cc1ccc([N+](=O)[O-])cc1 653792935 RHNWOFOOTITJQQ-VJIOARKRSA-N 398.400 2.789 30 1 GFEF Cc1nnc(-c2ccncc2N2CCC(C(=O)N3CCC[C@@H]3C#N)CC2)s1 1857588088 SQMCQCQRJVQJPT-OAHLLOKOSA-N 382.493 2.640 30 1 GFEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)[C@]2(O)[C@@H](OC)O1 2356710501 GOQQRZOTZSUDEC-NWJJKOQUSA-N 396.867 2.548 30 1 GFEF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCC#N 82197510 ZGDPZNAJWPVOCT-CYQCFEJZSA-N 383.492 2.601 30 1 GFEF C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2c1c(O)c1c3c(c4n(c23)[C@@H]([C@H](C)O)CC4)C=CC1=O 257428532 GROPDRMIDADBEP-IBNXHZDNSA-N 395.411 2.872 30 1 GFEF in-vitro N=c1[nH]c2cc(N)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2o1 587890082 OIZHICMUIKBJIJ-UHFFFAOYSA-N 389.242 2.840 30 1 GFEF COC1=C[C@H](C)[C@H]2C[C@@H]3O[C@@H](O)C[C@@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O 14613612 BDQNCUODBJZKIY-PURUSTDCSA-N 390.476 2.611 30 1 GFEF endogenous,in-man C[C@@H](CCCCC(=O)NO)Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O 1857651176 HSDJTUYRTRFTOT-JTQLQIEISA-N 399.369 2.911 30 1 GFEF C/N=C(/S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 2492018 ONTBQYBGBGEQCC-ZFWWWQNUSA-N 377.510 2.784 30 1 GFEF CCOC(=O)[C@H](Cc1ccc(OCC[C@H]2CO2)cc1)NC(=O)c1ccccc1 29391998 NVUCCFHNMQVOLL-PMACEKPBSA-N 383.444 2.759 30 1 GFEF C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@@H](C(C)C)C(=O)N3[C@H]1N(C(C)=O)c1ccccc12 2356589400 XDYGPCTYGCERFA-JHBZICRXSA-N 395.503 2.585 30 1 GFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(OCc3cccnc3)nc2)cc1 113414083 ZYESKEPKWMRBHP-QGZVFWFLSA-N 386.455 2.918 30 1 GFEF N#Cc1cccc(CCN2COc3cc4c(cc3C2=O)O[C@@H]2CCCN2C4=O)c1 72173537 RRBMOWMKYKFXAW-HXUWFJFHSA-N 389.411 2.548 30 1 GFEF C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=CSC(N)=N3)c2)cn1 139581558 UFWHGSGAABHMAI-IBGZPJMESA-N 397.435 2.670 30 1 GFEF COCCCOc1ccnc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1 299823944 CBXUERUJOHEOGC-GOSISDBHSA-N 381.457 2.623 30 1 GFEF COc1cc2c3c(c1)O[C@](CC#N)(C1CN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587439815 WRIVWYPFVBQHBL-YCRPNKLZSA-N 384.432 2.962 30 1 GFEF C[C@H](NC(=O)[C@@H](CC(=O)[C@H](S)Cc1ccccc1)Cc1ccccc1)C(=O)O 1772601767 XDSJNASITJRLKQ-QKYXUNIQSA-N 399.512 2.935 30 1 GFEF C/C=C1/C(=O)[C@@]23CCN(C)CC[C@H]1C[C@@H]2N(C(C)=O)c1c3ccc(OC)c1O 102987242 HXWIJPIEAIUMKA-AUGJQDIFSA-N 384.476 2.635 30 1 GFEF CC(C)Oc1ccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc2c1 29570503 GVRMSSPZZYLXKI-UHFFFAOYSA-N 376.467 2.697 30 1 GFEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O 28972742 LTQYOOFDGCXQJJ-WXGFAXCOSA-N 376.493 2.638 30 1 GFEF biogenic,in-vitro COC(=O)c1ccc(COc2ccc(/C=N\Nc3nc(C)cc(=O)[nH]3)cc2)cc1 33682574 FHIICLDBPVHFJG-UUYOSTAYSA-N 392.415 2.890 30 1 GFEF C[C@H](CC(=O)/N=C(\N)NCCCc1ccc(CN(C)C)o1)c1cccs1 169322678 PQQQSJRFQLHIHI-CQSZACIVSA-N 376.526 2.960 30 1 GFEF CC(C)(C)Cn1c(Cc2ccc(NS(N)(=O)=O)cc2)cc2cnc(C#N)nc21 28958227 VHCVQWXOFAHWRM-UHFFFAOYSA-N 398.492 2.555 30 1 GFEF O=C1C=C(Nc2ccc(C(=O)O)cc2)C(=O)C=C1Nc1ccc(C(=O)O)cc1 111913546 PYIJMBWVMMCQOL-UHFFFAOYSA-N 378.340 2.527 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]3C(COC(=O)Cc4ccc(O)cc4)=CC[C@@H](O)[C@@]3(C)CC[C@H]12 2356686162 UZSZJVBDBUTLLA-OPYGSTPGSA-N 398.455 2.683 30 1 GFEF CC[C@H](C)C[C@H](C)C(=O)O[C@H]1C2=COC(C=CC(=O)O)=CC2=CC(=O)[C@@]1(C)O 2356699397 RLICWTXAOKQGIK-NBEPNCHPSA-N 390.432 2.669 30 1 GFEF COc1cc(C=CC(=O)c2c(O)n(C)c3ccccc3c2=O)cc(OC)c1O 2356811649 BFPRNZFLLRGINH-UHFFFAOYSA-N 381.384 2.863 30 1 GFEF N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3ccno3)CC2)cc1 72103215 GOBJAIHOZSCPMN-NRFANRHFSA-N 387.443 2.925 30 1 GFEF Cc1nc([C@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)no1 224867208 SAOVTENLRUIQAM-MRXNPFEDSA-N 387.403 2.766 30 1 GFEF in-vitro C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1sccc1-n1nccn1 96167290 HARDDASKVMKGRN-UKRRQHHQSA-N 394.460 2.668 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)NCCC(=O)O 587918362 OPFFBYHQSQWALK-UHFFFAOYSA-N 393.848 2.501 30 1 GFEF COC(=O)[C@@]12O[C@]1(CC=C(C)CCC1=CCN=C1)C(=O)c1ccccc1C2=O 2356830500 JJBWAVRFAAMEQJ-FGZHOGPDSA-N 379.412 2.874 30 1 GFEF C[C@](CCc1ccc(-c2ccc(C#N)cc2)cc1F)(C(=O)NO)S(C)(=O)=O 145329115 PKEFDNYCAICKPV-IBGZPJMESA-N 390.436 2.606 30 1 GFEF CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 254837077 PIQTZBRVMRXRRX-QWRGUYRKSA-N 379.290 2.615 30 3 GFEF CS(=O)(=O)Nc1cccc(-c2cc(N)nc(Nc3ccc(C#N)cc3)n2)c1 1772627984 WRIKJHHSFSIZLX-UHFFFAOYSA-N 380.433 2.713 30 1 GFEF CC[C@@H](C#N)C1CCN(C(=O)c2cnn(-c3nc(O)c4c(n3)CCC4)c2C)CC1 1857593409 LWKYQRRASVTRKX-AWEZNQCLSA-N 394.479 2.567 30 1 GFEF CCC(=O)Nc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)cc1 29040169 WVDDRJQKZVRODI-UHFFFAOYSA-N 389.459 2.971 30 1 GFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(OCc3ccccn3)nc2)cc1 113413980 RZKILWRXHHSAHA-QGZVFWFLSA-N 386.455 2.918 30 1 GFEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@@]1(CCN(CCc3ccccc3)C1)O2)NO 116483618 XVUVRYUDMFGFHP-ISGGHPHESA-N 392.455 2.858 30 1 GFEF COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCCc2cccnc2)cc1 40862489 WRZSIOZIRUBDPY-YDZHTSKRSA-N 378.436 2.540 30 1 GFEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O 95099181 GBUOICISJGZDNG-HRJHHYPFSA-N 398.521 2.886 30 1 GFEF biogenic,in-vitro Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2cc(Cl)nc(C#N)c2[nH]1 587116673 BAKQVCAZUJGAOF-UHFFFAOYSA-N 385.693 2.963 30 1 GFEF CC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(Br)cc2)C=C[C@@H]1OC(C)=O 7992113 BALLZEPHHXBGEM-BZSNNMDCSA-N 393.233 2.619 30 1 GFEF CC(C)C[C@H](NC(=O)OCc1ccc(Br)cc1)C(=O)NCC#N 82065111 PDOLLPFBJNGUOD-AWEZNQCLSA-N 382.258 2.730 30 1 GFEF C/C(=N\OCCO)c1ccc2ncc([C@@H](C)c3ccc4c(cnn4C)c3)n2n1 96170315 NWUDSUXTTGVNMW-NYATXJBFSA-N 378.436 2.501 30 1 GFEF O=C(CNN=C1C(=O)Nc2ccccc21)Nc1nc2ccc(Cl)cc2s1 1772636683 SMMJXZWFIODMRF-UHFFFAOYSA-N 385.836 2.834 30 1 GFEF COC(=O)[C@H](CC(C)C)NC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O 299839174 QMVSKSTZYADVAB-HNNXBMFYSA-N 389.473 2.777 30 1 GFEF N#Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCOCC2)cc1 1772652741 NRTBYEBMMHUJJY-UHFFFAOYSA-N 397.431 2.915 30 1 GFEF COc1ccc([C@@](O)(C(=O)OCC#CCN2C[C@H]3C[C@H]3C2)C2CCCC2)cc1 28473081 FVUJGTUMLXJKBD-IEGUWTFLSA-N 383.488 2.571 30 1 GFEF O/N=C(\NCCN1CCOCC1)c1cccnc1Oc1ccc2c(c1)CCCC2 72101319 PRYCVQKNWOFTPK-UHFFFAOYSA-N 396.491 2.810 30 1 GFEF NC(=O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894167 CODVJEWYPBFBDN-UHFFFAOYSA-N 379.218 2.942 30 1 GFEF Cc1cc(C#Cc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)ccc1[N+](=O)[O-] 587261744 HOCUMKLRNXBLNK-UHFFFAOYSA-N 375.432 2.931 30 1 GFEF C[C@H]1CCC[C@@H](C)N1Cc1ccc(CNCCN2CCN=C2C(C#N)C#N)o1 169714644 PIUFAQCFPPAAJR-CALCHBBNSA-N 382.512 2.510 30 1 GFEF COc1ccc2c(c1OC)C[N@+]1(CC(=O)O)CCc3cc4c(cc3[C@@H]1C2)OCO4 1857553975 NBVIUMJLGAJTJT-SBUREZEXSA-O 398.435 2.687 30 1 GFEF O=C(CCC1=CC(=O)[C@@H]2C(=N1)SC1=C2CCCC1)N[C@H]1CCCCNC1=O 1911577362 CPTSUWPGFDRWCV-KBXCAEBGSA-N 387.505 2.608 30 1 GFEF CCOc1cc(C=O)cc(C#Cc2cc(Cl)ccc2OC)c1OCC(N)=O 587900944 WTECRKOLUHDCLM-UHFFFAOYSA-N 387.819 2.824 30 1 GFEF O=C1C2=C(O[C@@H](c3cn(-c4ccc([N+](=O)[O-])cc4)nn3)C2)C(=O)c2ccccc21 1857656834 IMPBWCRAMKVIME-QGZVFWFLSA-N 388.339 2.970 30 1 GFEF N#CCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 4533682 HWWJFXFXQAEVTB-RBUKOAKNSA-N 395.459 2.542 30 1 GFEF COC(=O)CCSC1=C(SCCC(=O)OC)C(=O)c2ccccc2C1=O 98082450 ZVKJRFJUCKVVLK-UHFFFAOYSA-N 394.470 2.870 30 1 GFEF NC(=O)c1cc(O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882485 BXSUNPDHWGNCKD-UHFFFAOYSA-N 377.227 2.508 30 1 GFEF CC(=O)C1=C2C=C3C=C(C=CC(C)=C[C@H](C)CCO)OC=C3[C@H](O)[C@]2(C)OC1=O 2356493925 KRCVYHUEUHHWKT-ZQQNNKCXSA-N 398.455 2.807 30 1 GFEF C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)[C@@](O)(CO)C(=O)CC(OC)=C[C@@H](C)C1 2356698267 PKKMNHOYTFFMTG-MWUWBQKZSA-N 380.481 2.700 30 1 GFEF Cc1cnc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C2CC3C2)o1 219422492 RODIOQSCTKCZKO-BYHBIXDJSA-N 388.427 2.637 30 1 GFEF CC(C)C[C@H](NC(=O)OCc1ccccc1Br)C(=O)NCC#N 82065064 CNFJPJODYBMFNU-AWEZNQCLSA-N 382.258 2.730 30 1 GFEF O=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccccc1[N+](=O)[O-])[C@@H]([N+](=O)[O-])CO2 473136722 UMVXLAIYMNCANT-LSDHHAIUSA-N 380.312 2.687 30 1 GFEF C=C[C@]1(C)C=C2C[C@@H](OC(C)=O)[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]3(C)[C@H]2[C@@H](O)C1 1857574850 DBPMKVUWXDCDJI-LBTKGVSOSA-N 376.493 2.804 30 1 GFEF Cc1nc(NC(=O)c2cccc(COc3ccccc3)n2)sc1C(=O)NO 28459401 CELUNPLVCWUOPX-UHFFFAOYSA-N 384.417 2.797 30 1 GFEF CCCCCCCCC[C@H](O)[C@@H]1C(=O)O[C@@]2(C)C(=O)C3=C(COC3=O)C[C@H]12 2356496745 ZFTDYLWHQBXSEI-ICDONNSOSA-N 378.465 2.862 30 1 GFEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)C1=CC[C@H]2C1=CC(=O)OC1 2356514632 JTPOKVNLEAJBLN-BLDHYFSKSA-N 386.488 2.703 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn(CCF)nc1C(=O)O 587892286 OXXKCGCHJHCBIR-UHFFFAOYSA-N 398.221 2.568 30 1 GFEF O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc3c(c2)OCO3)cc1)NO 59276578 WUEJJOQFDVRTFG-KKJJYVQDSA-N 392.411 2.753 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@@](C)(O)CCC=C(C)CCC=C(C)[C@H]2OC(C)=O 2356482409 LOBTUTHTMBAWQV-BEZXDORVSA-N 392.492 2.985 30 1 GFEF COc1ccc(S(=O)(=O)[C@@H](CC(=O)NO)c2ccc(OC(C)C)cc2)cc1 29397266 ILHVRYPRZRUQCQ-SFHVURJKSA-N 393.461 2.893 30 1 GFEF CC[C@H](C)CCCC(=O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO 14612884 BGAKAGZZLOJFNF-LPHOPBHVSA-N 386.533 2.609 30 1 GFEF biogenic CCOC(=O)[C@@H](C#N)[C@]1(C(=O)OCC)CC(=O)c2ccc3c(c2O1)CCCC3 587505267 LQJGKUDZMPAFIY-IERDGZPVSA-N 385.416 2.535 30 1 GFEF CC(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@H]2CCCCC[C@]12OCCO 26938107 VNLYTSDSKZOHNF-CDDCJKBCSA-N 390.524 2.575 30 1 GFEF C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3OC(C)=O)C[C@@H]12 2356617691 NIHMDFVWEAVUQZ-IZLFIAOCSA-N 396.524 2.954 30 1 GFEF C#CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 49088455 NWYIFYMTOOAKGA-GOSISDBHSA-N 384.388 2.569 30 1 GFEF O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@@H]3n1cc(-c2ccccn2)nn1 96934589 NNHRNBXQUONOPB-AWEZNQCLSA-N 378.775 2.633 30 1 GFEF CCOC(=O)[C@]1(CC#N)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963186465 QPWLBGADDIMMLF-IUODEOHRSA-N 390.745 2.630 30 1 GFEF N#Cc1ccccc1CN1CCN(c2ncc(C(=O)NCC3CC3)s2)C1=O 205208291 RLTCVWQAIZMZNJ-UHFFFAOYSA-N 381.461 2.597 30 3 GFEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC=C1C(=O)OC[C@H]1OC(C)=O 2356332237 BIBPDMPNXWHNPK-HGXXJOOOSA-N 392.492 2.533 30 1 GFEF COC1=CC=C2C(=C(NC(C)=O)CCc3cc(OC)c(OC)c(OC)c32)CC1=O 26577949 ATSGGGUPASDPLO-UHFFFAOYSA-N 399.443 2.935 30 1 GFEF CC(=O)C1=C2C=C3C=C(/C=C/C(C)=C/[C@@H](C)CCO)OC=C3[C@@H](O)[C@]2(C)OC1=O 38279736 KRCVYHUEUHHWKT-XOEIKTSYSA-N 398.455 2.807 30 1 GFEF in-vitro C=CCC1=C[C@]2(OC)C(=O)[C@H]([C@@H]1O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 45335023 NWXSUVZITFIXOL-JWINYMQQSA-N 388.460 2.893 30 1 GFEF N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CC(F)(F)CN3)cc2)cc1 1857552653 BOKLUKKTSGRCJO-OALUTQOASA-N 380.398 2.773 30 1 GFEF CCO[C@@]12CC(=O)C(C(C)=N)=C(O)[C@]1(C)c1c(O)c(C)c(O)c(C(C)=O)c1O2 2356334766 MTUUDJPMTRXHFA-VQTJNVASSA-N 389.404 2.816 30 1 GFEF C[C@H](C#Cc1ccncc1)n1nc(O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O 28656037 GZXZHEGMUIPFJM-LLVKDONJSA-N 392.802 2.605 30 1 GFEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)C(C)=CCCC(C)=CCC[C@](C)(O)[C@@H](O)C[C@H]12 2356482410 LOBTUTHTMBAWQV-QWPXSNKBSA-N 392.492 2.985 30 1 GFEF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1 79972145 GMDAIJMSZZCIMY-RDJZCZTQSA-N 385.376 2.673 30 1 GFEF Cc1csc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc12 66101443 KATIUIKHAYYOMJ-MRXNPFEDSA-N 379.489 2.614 30 1 GFEF COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@@H]2CO)cc1 95898160 VFHDDKSZNLSDOB-MQSCRBSSSA-N 386.451 2.684 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)cnc1F 587895106 CJQLQEZIECOYPX-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF COc1ccc2c(c[n+](CC(=O)O)c3c4cc5c(cc4ccc23)OCO5)c1O 100826493 ASHBLVQNGMSOOH-UHFFFAOYSA-O 378.360 2.961 30 1 GFEF CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1 28824161 BETGUWIXNZCDCM-WYMPLXKRSA-N 397.483 2.517 30 1 GFEF COc1nccc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)c1Cl 221635569 FZGHPAVXGJMPBT-UHFFFAOYSA-N 387.713 2.571 30 1 GFEF C=C1/C=C(\C)[C@@H](CC)OC(=O)[C@@H](C)C(=O)[C@](O)(CO)C/C(OC)=C/[C@H](C)C1 238747672 WOFFENQLRMDHKE-XZHCXVMLSA-N 380.481 2.700 30 1 GFEF CC1CCC(=N/N=C2\SCC(=O)N2CN2C(=O)c3ccccc3C2=O)CC1 653780377 JSVQJSPLPTYOAD-CEUSVJLBSA-N 384.461 2.738 30 1 GFEF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cccc(C#N)c2[nH]1 586946076 NGCPMILLZRBDIU-OAHLLOKOSA-N 396.472 2.867 30 1 GFEF C=CCN(Cc1cn(C)nc1-c1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 13596609 ADPHJKOVHBPFQN-KRWDZBQOSA-N 379.913 2.916 30 3 GFEF C#CCCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 169723475 CIBVQMZSSNMZKH-WMZOPIPTSA-N 384.388 2.783 30 1 GFEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)[C@]2(O)[C@H](OC)O1 2356710499 GOQQRZOTZSUDEC-AHZGACLGSA-N 396.867 2.548 30 1 GFEF COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2/N=C2\CN(C)CCN2C)c1 299820488 CODDAXSDXHVTSW-ZBJSNUHESA-N 397.435 2.763 30 1 GFEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)n1 587881295 JUANVIWBCHSPEV-UHFFFAOYSA-N 393.226 2.806 30 1 GFEF CCOC(=O)c1nn(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587885222 CHGLLXRJMXINKY-UHFFFAOYSA-N 394.258 2.614 30 1 GFEF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(C#N)cc(Br)c3[nH]2)[C@@H]1C[N+](=O)[O-] 587260249 OMSYKMZKTBORAM-FBIMIBRVSA-N 391.225 2.858 30 1 GFEF COc1cc(Cc2cnc(N)nc2/N=C/c2ccc(O)cc2)cc(OC)c1O 1772617716 OCOLISBUAORGEJ-LSHDLFTRSA-N 380.404 2.829 30 1 GFEF Cc1nnc2ccc(C(=O)NC3CN(c4ncc(C#N)cc4Cl)C3)cc2c1C 1857604754 IFYUHWDEWAPWJY-UHFFFAOYSA-N 392.850 2.785 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)C[C@]1(C)O[C@@H]1C)C(C)=CCC[C@@]1(C)O[C@H]21 1857742349 WQJHDMOHRMVSTC-WCQDPOMTSA-N 376.449 2.851 30 1 GFEF CC[C@]12CC(OC(C)=O)=C3Nc4cc(OC)ccc4[C@]34CCN(C[C@@H]3O[C@@H]31)[C@H]42 2356756716 GNGNFXDVNFGIIL-JFZIVLOISA-N 382.460 2.789 30 1 GFEF CCC#CCOC(=O)CN(C)C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82085827 VVDRBQZFDKHIHQ-UHFFFAOYSA-N 387.417 2.747 30 1 GFEF COc1ccc2c(c1)[C@]1(C(=O)N2C)C2=C(CCCC2=O)Oc2cc(C)oc(=O)c21 199741471 KWMJIRJIAUKXLM-QFIPXVFZSA-N 393.395 2.619 30 3 GFEF CCCCCCCOc1cc(CN2CCN(CCO)CC2)cc(OC)c1O 42988728 FDNSYRNCIDVCMZ-UHFFFAOYSA-N 380.529 2.860 30 1 GFEF N#C[C@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CS3(=O)=O)n1 221190081 ISAHPBXZZIAMMK-CZUORRHYSA-N 397.460 2.738 30 1 GFEF CCCCCCCCCCC[C@@H]1CCN[C@H](C(=O)N[C@@H](CO)C(=O)OC)C1 1857563666 VTASWEQYJGLARA-QYZOEREBSA-N 384.561 2.926 30 1 GFEF CC(=CCCC(C)=CCCC(C)=CC[C@]12O[C@@H]1[C@H](O)C(CO)=CC2=O)CO 2356343134 JFWIMUNOFLJXJN-YPAWHYETSA-N 376.493 2.768 30 1 GFEF Cc1ccc(-c2ccnc(N[C@@H]3CCc4ccc(C(=O)NO)cc4C3)n2)cn1 113852327 IOJIDHVUVHOLHM-GOSISDBHSA-N 375.432 2.935 30 1 GFEF C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])Sc1ccccc1[N+](=O)[O-] 26375632 KXABMRVHZONRQF-LLVKDONJSA-N 392.393 2.906 30 1 GFEF COC(=O)[C@@]12O[C@@]1(CC(CO)=C(C)C)C(=O)c1cccc(CC(C)C)c1C2=O 2356689266 CZTCGNBYPMEYIO-FCHUYYIVSA-N 386.444 2.664 30 1 GFEF NC(=O)c1nc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881430 LUQYLQGJWQHTKE-UHFFFAOYSA-N 396.661 2.851 30 1 GFEF N#C[C@H]1c2ccccc2-n2nncc2CN1S(=O)(=O)c1ccc(Cl)cc1 61942514 CWXJQHPQEFGZMN-KRWDZBQOSA-N 385.836 2.690 30 3 GFEF C=C1C[C@@](C)(c2cc(NC(=O)c3cnc(OC)cn3)cnc2C)N=C(N)S1 147113247 SDVUYBMJJJOPKG-SFHVURJKSA-N 384.465 2.621 30 1 GFEF CC[C@@H](C)C(=O)C1=C(O)[C@](O)(C(=O)/C=C/C(C)(C)O)[C@H](CC=C(C)C)C1=O 1642676721 UMZHVTLLWSASEJ-PINGRMLMSA-N 378.465 2.596 30 1 GFEF C/C(Nc1ccc(F)cc1)=[N+](/C)CCNS(=O)(=O)c1ccc(Cl)cc1 15952874 OMAGXKHTVIIRLA-UHFFFAOYSA-O 384.884 2.930 30 3 GFEF Oc1cccc(/C=N/NC(=S)NC2CCN(Cc3ccccc3)CC2)c1O 1857634810 KACTXBZFANXHMK-FYJGNVAPSA-N 384.505 2.560 30 1 GFEF C=C1C[C@H](OC(C)=O)[C@@H]2O[C@]2(C)CC[C@@H]2C(=CC=CC(C)(C)O)COC(=O)[C@H]12 2356382688 KHBRZWLHWDFQCY-GOYZHWMFSA-N 390.476 2.858 30 1 GFEF CCCCS(=O)(=O)Nc1ccccc1C#CCC[C@H]1OC(O)=C(O)C1=O 100913833 AXPZZGSWLKJHDP-OAHLLOKOSA-N 379.434 2.613 30 1 GFEF Cc1ccc(S(=O)(=O)/N=C(\OCCN2CCCC2=O)c2ccccc2)cc1 100816543 UVPLJWMWKVKFHK-MRCUWXFGSA-N 386.473 2.770 30 1 GFEF CCC(C)(C)/N=C(\NC#N)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 26663717 MHMSIXLSDLWGKZ-UHFFFAOYSA-N 377.514 2.888 30 1 GFEF CCCCCCCCCCCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCN 66104647 AEAAWYAOKSGZEQ-IBGZPJMESA-N 393.576 2.823 30 1 GFEF CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCC#N 82065473 PRJSQRYPSJLADL-IBGZPJMESA-N 385.489 2.686 30 1 GFEF C/C(=N\NC(=S)Nc1ccc(C(=O)NCC(=O)O)cc1)c1ccc(C)cc1 96921918 WRUVLENYVFERCQ-LPYMAVHISA-N 384.461 2.520 30 1 GFEF CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)ccc1Cl 96921702 FRWITQJDNXCJOU-UHFFFAOYSA-N 397.826 2.767 30 1 GFEF COC1=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(OC)=CC1=O 587598954 CMJSWSFQYVCZST-NQIIRXRSSA-N 380.352 2.736 30 1 GFEF COC1=C/C(=C/c2c(N)n3nc(-c4ccc(C)cc4)sc3nc2=O)C=CC1=O 5647225 GBAMFVYOEZXVMB-FMIVXFBMSA-N 392.440 2.761 30 3 GFEF CCOC(=O)/C(=C(\N)C(=O)c1ccccc1)[C@@H]1C(=O)N(C)c2ccc(F)cc21 1857766985 OKFABABYIDMBPX-OTZFSBHDSA-N 382.391 2.545 30 1 GFEF C[C@](O)(CSc1ncccn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28090207 LXSQRMKKTBQSTI-HNNXBMFYSA-N 382.367 2.849 30 1 GFEF NC(=S)N/N=C(\c1ccc(O)cc1)c1cccc(C(=O)c2ccc(O)cc2)c1 473154349 GLTPIHKHHQYXFH-FCDQGJHFSA-N 391.452 2.914 30 1 GFEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnn1[C@@H](C)C(=O)O 587881747 ZGWOYSOALAOLQA-LBPRGKRZSA-N 394.258 2.854 30 1 GFEF C=C1C[C@@H](OC(C)=O)/C=C(/C)CC[C@@H]2/C(=C\[C@H](O)C=C(C)C)C(=O)O[C@H](O)[C@@H]12 169338978 IIRCOZLSZWDRSU-FDRLABROSA-N 390.476 2.966 30 1 GFEF CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@H]2CCCC[C@@]12OCCO 169343124 JNPZIROFILLMAS-ATRCXFSNSA-N 390.524 2.575 30 1 GFEF CCOC(=O)/C(=N\Nc1ccc(-n2c(C)nc3ccccc3c2=O)cc1)C(C)=O 1652571 USKACNSPJMDALP-CLCOLTQESA-N 392.415 2.614 30 1 GFEF N#Cc1c(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)sc2c1CCCC2 4177987 FITJRFXAWYOENP-CMKMFDCUSA-N 395.484 2.634 30 1 GFEF C=CCC1=C[C@]2(OC)[C@H](O)[C@@H](C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 101299586 OXBOQKXJZRJDAW-UXPMNEGVSA-N 388.460 2.893 30 1 GFEF C=CCn1nc(Br)c2c(Br)nc(CCC)n2c1=O 29417278 DDHCLJOJQSJPES-UHFFFAOYSA-N 376.052 2.555 30 1 GFEF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1 79972134 GMDAIJMSZZCIMY-WBVHZDCISA-N 385.376 2.673 30 1 GFEF CC(C)n1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1 219296226 KPULTUVWNZBBGM-KRQVXIAISA-N 395.482 2.961 30 1 GFEF CCCCCCCCC(=O)NCCCNCCCNCCCCNCCCN 44004987 GGBGBYZVODFZAF-UHFFFAOYSA-N 399.668 2.531 30 1 GFEF Cc1ccc(CN2CCN(N/C=C3\C=C(Br)C=CC3=O)CC2)cc1 13130477 VEMMOZYTRFXNSE-GHRIWEEISA-N 388.309 2.919 30 3 GFEF N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CCC2)cc1 1857639457 ZOHVGSYRTSAQND-UHFFFAOYSA-N 393.472 2.830 30 1 GFEF C=C1C(=O)O[C@H]2CC(C)=CCCC(C)=CCC[C@](O)(COC(C)=O)[C@@H](O)C[C@H]12 253650499 CDXVBNORRKJMSI-AQCRLBJHSA-N 392.492 2.986 30 1 GFEF CC[C@H](C)C[C@@H](C)C(=O)O[C@]1(C)C(=O)C=C2C=C(C=CC(=O)O)OC=C2C1=O 2356423137 OLWIMRNZAPOZHB-OSRJUQGESA-N 388.416 2.878 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)C[C@@]1(C)O[C@@H]1C)/C(C)=C/CC[C@@]1(C)O[C@H]21 101676433 WQJHDMOHRMVSTC-RUACBAOESA-N 376.449 2.851 30 1 GFEF CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(C)=O)[C@H]2CNC(=O)C2CCCC2)cc1 95667829 QZXGHDBXKNMZIU-YTFSRNRJSA-N 396.531 2.820 30 1 GFEF N#Cc1cc(Br)c2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c2c1 586931569 YSMMUJKMMIVWHH-UHFFFAOYSA-N 391.250 2.653 30 1 GFEF CC(C)(C)c1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1 14947571 XEPWIPRFKKQYGU-RYRKJORJSA-N 399.491 2.696 30 1 GFEF N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(C(=O)O)c3ccccc23)N1 14947600 YWWWYGQQSBBBEZ-VCBZYWHSSA-N 393.443 2.552 30 1 GFEF COCCNC(=O)c1cccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)c1 169706292 TTZGQRKNNCAGGC-KRWDZBQOSA-N 378.472 2.530 30 1 GFEF CCCCCCCN[C@H](CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC 103280067 NBMDKALKGVTPNQ-IQZDNPOKSA-N 387.517 2.760 30 1 GFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(NCC(F)(F)F)nc2)cc1 113413864 APIHHKABDNVOOO-CYBMUJFWSA-N 376.382 2.918 30 1 GFEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1C3 28637927 VOVJFFHWRLJLCL-YDVCLITOSA-N 376.493 2.638 30 1 GFEF O=C1CCCC2=C1[C@@](NC(=O)C1CC1)(C(F)(F)F)C(=O)N2Cc1ccccc1 20069834 LTRNPMXTOZORST-IBGZPJMESA-N 392.377 2.863 30 1 GFEF N#CCNC(=O)[C@@H](CCCc1ccccc1)CS(=O)(=O)Cc1ccccc1 38465467 ULKUIEHUXHIWBY-FQEVSTJZSA-N 384.501 2.880 30 1 GFEF Cc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C#N)cc1 299841203 YOSMGRMRFJGZFA-UHFFFAOYSA-N 395.469 2.977 30 1 GFEF CC1=C[C@@]2(C=CC1=O)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963140113 JFVRTAVKQDKNDD-SGTLLEGYSA-N 376.434 2.670 30 1 GFEF CCCCCCC[C@H]1O[C@@H]1[C@@H](OC(=O)c1ccccc1)C(=O)NCC(=O)OC 1772648766 PNULFYWLISOGMD-NZSAHSFTSA-N 391.464 2.629 30 1 GFEF N#Cc1c[nH]c(=NCC2CCCCC2)[nH]c1=NC[C@@]12C[C@H]3C[C@@H](C1)[C@H](N)[C@H](C3)C2 1857648291 WWYKIMHTBWDWMS-HWHOEXPDSA-N 394.567 2.750 30 1 GFEF N#CCCOc1ccc([C@H](O)[C@@H]2CO[C@@H](c3c[nH]c4ccccc34)C(=O)N2)cc1 2356497710 WXDKZWMYJIFURW-ACRUOGEOSA-N 391.427 2.750 30 1 GFEF Cn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCCC3)cnc21 64513322 ONCNWPWUTVFFGP-UHFFFAOYSA-N 388.431 2.718 30 1 GFEF CC(=O)OC[C@]1(C)[C@H]2C[C@H](O)[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O)[C@]1(C)O[C@@H]14 95911324 GUVFBAWLWKLHCF-MGFIEHEOSA-N 378.509 2.671 30 1 GFEF biogenic,in-vitro Cc1ccc2c(c1)OC(=O)[C@H]([N+](=O)[O-])[C@@]21c2ccc(F)cc2C[C@@H]2CCCN21 963105310 VLWAPDIGMVIHKV-PAXLWEDBSA-N 382.391 2.963 30 1 GFEF N#C[C@@H]1[C@@H](c2ccc(C#Cc3cccnc3)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95866646 PPYUSELUNWSHJF-DNVJHFABSA-N 385.467 2.850 30 1 GFEF CCCCCCCCc1ccc(CC[C@](N)(CO)CO[P+](O)(O)O)cc1 138186904 CGCGFGUOJDITDE-IBGZPJMESA-N 388.465 2.883 30 1 GFEF in-vivo Cc1nc(O)c(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881109 GAASIVHSUSCIFC-UHFFFAOYSA-N 393.226 2.811 30 1 GFEF CCO/C=C(\C(C)=O)[C@]1(C)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962636120 PAAOQAULOSFZKE-VYBRZGLESA-N 387.354 2.909 30 1 GFEF COc1cc(O)c(C[C@@H](O)C(C)(C)O)c(O)c1C(=O)C=Cc1ccc(C)cc1 2356377933 PUUOFDSIXUDJHE-LJQANCHMSA-N 386.444 2.985 30 1 GFEF COc1cc(C=CC(=O)CC(=O)C[C@H](O)c2ccc(O)c(OC)c2)ccc1O 2356443473 NKDVMZOMVJQUDC-IBGZPJMESA-N 386.400 2.780 30 1 GFEF C=C1C[C@@]23C[C@@]1(OC(C)=O)CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H](O)[C@@H]3O 2356457711 ZQHDTFNARRKDOJ-YYGLLWKNSA-N 392.492 2.667 30 1 GFEF CCCCCCCOC(=O)[C@H](CCCCN1C(=O)CCC1=O)N1CCOCC1 64559524 SBEDUDIXDLCZOD-SFHVURJKSA-N 396.528 2.520 30 1 GFEF CCCCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O 142920098 FYDLWSDXHIOKMI-LJQANCHMSA-N 394.471 2.802 30 1 GFEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2csc(=N)[nH]2)c2ccc(Cl)cc12 1857619716 YGGYPLRDVPOJNR-ZBFHGGJFSA-N 389.864 2.975 30 1 GFEF CCC[C@@H]1C(=O)[C@H]2CC[C@@]3(C)C[C@@H](C)[C@@H](O3)[C@@H](O)C=C(C)C(=O)C[C@H]1OC2=O 2356430556 OCWVRBPZJAHHBB-CMCFHRHQSA-N 392.492 2.757 30 1 GFEF C[C@H](C#Cc1cccnc1)n1nc(O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O 28656043 HHASJIQLELHPOG-LLVKDONJSA-N 392.802 2.605 30 1 GFEF CC(=O)O[C@H](C)CC1=C(O)C(=O)C2=C(C=C[C@@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1=O 85776172 NEUFJHZBYJXTDQ-ATRSXSRCSA-N 388.460 2.962 30 1 GFEF CN1CCC(Nc2ccc3ncc(-c4cnn(-c5cccc(C#N)c5)c4)n3n2)CC1 96937451 INWZNIBCDIGJKO-UHFFFAOYSA-N 398.474 2.960 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)cnc1O 587881678 WKKFXURCNFQAJK-UHFFFAOYSA-N 379.199 2.503 30 1 GFEF CN1C[C@H]2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O 1772609492 OTQUQELEODAVON-INIZCTEOSA-N 390.443 2.773 30 1 GFEF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](S)Cc1ccccc1 26388826 ANWYVKFUASSHRV-RBUKOAKNSA-N 382.485 2.909 30 1 GFEF CCO[C@]12CC(=O)C(C(C)=N)=C(O)[C@@]1(C)c1c(O)c(C(C)=O)c(O)c(C)c1O2 2356490145 YFOVYYITOADCED-UXHICEINSA-N 389.404 2.816 30 1 GFEF COC=C(C(=O)OC)[C@H](C)C(=O)C=Cc1ccc2c(c1)OC(C)(C)[C@H](O)CO2 2356721226 YHPJNLPDNVMZNR-ORAYPTAESA-N 390.432 2.519 30 1 GFEF CN(Cc1nc2cc(F)c(F)c(F)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928915 MDUXVHNLLCOJFP-UHFFFAOYSA-N 380.351 2.673 30 1 GFEF COc1ccc2ccc(=O)oc2c1[C@H]1O[C@@H]1[C@@](C)(O)COC(=O)CC(C)C 14920822 BDNFWOZHIWESCR-AABGKKOBSA-N 376.405 2.582 30 1 GFEF N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4cnccn4)CC3)C2)cc1 4238148 GRJYIEJGBHWIOS-UHFFFAOYSA-N 375.476 2.867 30 1 GFEF C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2C#N)cc1)C(F)(F)F 13760143 FPLQCWXALURBDJ-INIZCTEOSA-N 398.362 2.643 30 1 GFEF C=CCNC(=O)[C@H](N(C(=O)c1cccnc1)C1CC1)C(Cl)(Cl)Cl 28953240 NTNRPSWFLSECEZ-LBPRGKRZSA-N 376.671 2.727 30 1 GFEF CN(C)c1ccc/c(=N/S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)[nH]1 42889945 WTOCKYBLKDBFDB-UHFFFAOYSA-N 378.457 2.909 30 1 GFEF CCC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1 95871467 YXBPRFQCFDNKFM-AWRGLXIESA-N 394.515 2.526 30 1 GFEF C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1 96167312 FOEWIXNBXKVERV-NVXWUHKLSA-N 388.431 2.606 30 1 GFEF O=C(NO)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 1857749551 FEWZFWICBIRTLY-UHFFFAOYSA-N 391.431 2.843 30 1 GFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356430590 WBRQQRMCYXDWBZ-SWUAMPGSSA-N 376.449 2.612 30 1 GFEF CCC#CC[C@H](C)[C@H](O)C#C[C@H]1[C@H](O)C[C@@H](F)[C@@H]1CC(=O)CCCCC(=O)O 27519482 BDSTUZJHCASZCJ-SZOCEBHJSA-N 394.483 2.730 30 1 GFEF COC(=O)C1CCN(/C(=N\O)c2cccnc2Oc2ccccc2OC)CC1 72182570 LCQYSYIQUQDORG-PYCFMQQDSA-N 385.420 2.903 30 1 GFEF Cn1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)NCC#N)c2ccccc21 84710583 DPCIYBLYQYDGFM-IBGZPJMESA-N 390.443 2.656 30 1 GFEF O=C(O)C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(CNC3CCCCC3)[C@H]2F)C1=O 40592508 DHNDFGWENKZDEH-QZTJIDSGSA-N 378.419 2.795 30 1 GFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(OC)C[C@@H](OC)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3 238773397 CKIYXPLLXPJWGV-JECIWIJCSA-N 394.464 2.539 30 1 GFEF CC[C@H](C)[C@@H]1OC(C)(C)O[C@]1(C)C=CC1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@H]2CO1 2356459349 IWEMHAGFVAXHLO-UKQLHWCYSA-N 392.492 2.650 30 1 GFEF N=C(N)N/N=C/c1cc(Br)ccc1OCc1cccc(C(=O)O)c1 28888621 VTEVXISKMNHGCW-DNTJNYDQSA-N 391.225 2.543 30 1 GFEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1 587882782 MDWUOJHPMDAOAG-UHFFFAOYSA-N 377.227 2.984 30 1 GFEF COc1cc(O)c2c(c1Cl)CC(=O)/C=C\C=C/[C@H]1O[C@@H]1C[C@@H](C)OC2=O 169291052 QTGJWGBEDKNQAI-BZZKWYHOSA-N 378.808 2.995 30 1 GFEF C=CCc1ccc(OC)c(-c2cc(CN3CCN(CC(=O)OCC)CC3)on2)c1 1857621151 XAXXBLWRALHOHM-UHFFFAOYSA-N 399.491 2.759 30 1 GFEF CC(C)NC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 100128935 XTERHJHICNBKCV-ZLNRFVROSA-N 395.547 2.791 30 1 GFEF O=[N+]([O-])c1ccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 28457542 QXZXMGRBLXTFHR-UHFFFAOYSA-N 385.741 2.850 30 1 GFEF C=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@]23[C@H](C(C)(C)O)CC[C@@]3(C)[C@H](C(C)=O)C1 2356540365 VNSNRURCUSHRDD-JAMPEYMFSA-N 378.509 2.777 30 1 GFEF CC(=O)O[C@@H]1C[C@](C)(OC(C)=O)C[C@@H]2CC(=O)C3=CCCN(C)CCC[C@@]321 2356745547 JPBLUZJDSPCKOV-ZXNZYJFHSA-N 377.481 2.651 30 1 GFEF C#Cc1ccccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1 95588172 YTOIJIAKOSLRLX-UHFFFAOYSA-N 381.413 2.546 30 1 GFEF CCOC(=O)c1nn(Cc2cncc(Br)c2)c(OCC)c1C#N 587876613 RVQYYOOFAIGLAV-UHFFFAOYSA-N 379.214 2.536 30 1 GFEF CC[C@H](C#N)C1CCN(C(=O)c2cnn(-c3nc(O)c4c(n3)CCC4)c2C)CC1 1857593410 LWKYQRRASVTRKX-CQSZACIVSA-N 394.479 2.567 30 1 GFEF N#CCCOc1ccc([C@@H](O)[C@@H]2CO[C@@H](c3c[nH]c4ccccc34)C(=O)N2)cc1 147366592 WXDKZWMYJIFURW-HBMCJLEFSA-N 391.427 2.750 30 1 GFEF C/C=C/c1ccccc1[C@H]1[C@@H](C#N)N(S(=O)(=O)c2cccc(F)c2)[C@H]1CO 95667741 TUYPKGGJGYBQPE-KJSQXSSYSA-N 386.448 2.900 30 1 GFEF COc1ccc(Cl)cc1C#Cc1cnc(N2CC[C@H](CO)C2)c([N+](=O)[O-])c1 587909663 YCAOALHPEIMBLS-AWEZNQCLSA-N 387.823 2.870 30 1 GFEF CC(=O)N1CCN(C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2)CC1 1911574858 BDCQVGNMNIULFB-UHFFFAOYSA-N 377.444 2.892 30 1 GFEF COc1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2C[C@H](C)O)c(OC)c1 100446614 JESCEECOCKOKAU-KWODNGJHSA-N 397.427 2.506 30 3 GFEF CC(C)NC[C@H](O)COc1ccc(OCCOCCc2ccc(C#N)cc2)cc1 29340364 OWMKNVDHXFOXEI-NRFANRHFSA-N 398.503 2.934 30 1 GFEF C=CCC1=C[C@@]2(OC)[C@H](O)[C@@H](C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 238768136 OXBOQKXJZRJDAW-WVFPBFFSSA-N 388.460 2.893 30 1 GFEF CC(=O)OC[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13 238775766 GUVFBAWLWKLHCF-OZTKBYJOSA-N 378.509 2.671 30 1 GFEF CCNC(=O)c1c(C)sc2nc(Cc3cc(C#N)ccc3Cl)cc(=O)n12 653850693 OWYRELZGAGEKFO-UHFFFAOYSA-N 386.864 2.930 30 1 GFEF N[C@@H](C(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885025 UHNQVAMZDFLOKI-GOSISDBHSA-N 391.254 2.788 30 1 GFEF C[C@]1(c2cc(C#N)ccc2N)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962631207 JWJZRZMRYNPKAO-KBXCAEBGSA-N 391.349 2.901 30 1 GFEF CN(C)C(=S)SC(=S)N1CCN(C(=S)SCCCC#N)CC1 1857634216 PTTWENOBWOGRHO-UHFFFAOYSA-N 392.666 2.790 30 1 GFEF C=CCN1C(=O)CSc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc21 3040926 DWXVGYJASYVYEL-UHFFFAOYSA-N 394.500 2.669 30 1 GFEF CCOCCOC(=O)/C(O)=N/c1nc(-c2cc(Br)no2)cs1 27655911 KZJROCNOLKJHOH-UHFFFAOYSA-N 390.215 2.728 30 1 GFEF CC(C)C[C@H](NC(=O)c1ccc2nc(-c3cccnc3)oc2c1)C(=O)NCC#N 82061583 OZVFFFXZVDIYBH-KRWDZBQOSA-N 391.431 2.674 30 1 GFEF C=CCCC(=O)N1C[C@@H](CO)[C@@H](NC)C[C@H]1c1ccccc1Br 199387850 PVJGZBJASFSEOT-JQFCIGGWSA-N 381.314 2.885 30 3 GFEF NC(=O)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882793 MNMZGNSRHOJTRC-UHFFFAOYSA-N 375.255 2.732 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCC2)nc1 587887470 OIADPILTWAAJGJ-UHFFFAOYSA-N 375.259 2.704 30 1 GFEF C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCC=C 12726700 VKXUXENZBQHDTE-UHFFFAOYSA-N 375.425 2.938 30 3 GFEF COc1cc([C@@H]2C(O)=CC(=O)[C@@H]2[C@H](O)c2ccc(OC)c(OC)c2)ccc1O 1857557959 KTGSKPDLLMSGLO-QHAWAJNXSA-N 386.400 2.876 30 1 GFEF N#CCNC(=O)[C@H](Cc1cccc(-c2ccccn2)c1)NC(=O)c1ccccc1 43059983 XWMHXUUSBYGQDC-NRFANRHFSA-N 384.439 2.729 30 1 GFEF C/C(=N/NC(=S)N(Cc1ccccn1)Cc1ccccn1)c1cnccn1 5830937 OHUPQINJOLRADC-IWIPYMOSSA-N 377.477 2.568 30 1 GFEF CCCCCCOc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1 13764056 MEGRMEXCUOBMOZ-UHFFFAOYSA-N 386.514 2.798 30 1 GFEF CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(C3=CCOCC3)c2)CC1 29047315 VTVVSHJUELMWBZ-UHFFFAOYSA-N 392.459 2.959 30 1 GFEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C(C)=CCC=C(C)[C@@H](O)C[C@@H]2OC(C)=O 2356487370 XXUJTWRIQFZTRB-HVAMYJMISA-N 392.492 2.985 30 1 GFEF C=CCNC(=O)OCCNC(=O)[C@@H]1C(=C)C(=O)O[C@H]1CCCCCCCC 44281259 JLIANEYLRPJFBJ-DLBZAZTESA-N 380.485 2.863 30 1 GFEF O=C1C(=O)c2cccc3c2C(=C1Br)OC[C@@H]3n1cc(C2CC2)nn1 96934562 NJAYSRXAHHPUNP-LBPRGKRZSA-N 386.205 2.604 30 1 GFEF COC[C@@H]1CCCN1c1nccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)n1 261160590 QUIKHZOETCGRAJ-JTSKRJEESA-N 392.503 2.559 30 1 GFEF COc1ncc(N)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881660 VSNWIMIOXVSOCW-UHFFFAOYSA-N 378.259 2.998 30 1 GFEF Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1 13778438 MAMDBBMJAYDZQJ-QGZVFWFLSA-N 377.487 2.844 30 1 GFEF CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCF)c2)C1=O 35261535 ISEUMJDSFGLAOC-HXUWFJFHSA-N 387.361 2.849 30 1 GFEF Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1c[nH]c2ccccc12 96934289 PYZKRYQFSYSEQK-VQHVLOKHSA-N 388.427 2.948 30 1 GFEF O=C1C(Nc2ccc([N+](=O)[O-])cc2Cl)=CC2=NS(=O)(=O)c3cccc1c32 96909024 PRQTZYHZGFQFMR-UHFFFAOYSA-N 389.776 2.932 30 1 GFEF C[C@@H]1O[C@H]2CC(=O)O[C@@H]2c2c1c(O)c1c3c(c4n(c23)[C@H]([C@@H](C)O)CC4)C=CC1=O 13367206 GROPDRMIDADBEP-VLYSRSOHSA-N 395.411 2.872 30 1 GFEF in-vitro CC1=C(CCCOC(=O)N2CCOCC2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1 45284224 ZYPFDFDUNMRLAI-NRFANRHFSA-N 387.476 2.922 30 1 GFEF COC(C)(C)c1ccc(Nc2nn([C@@H]3COCC[C@H]3C#N)cc2C(N)=O)cc1 220673469 WVIMYKAIQXCCSA-SUMWQHHRSA-N 383.452 2.708 30 1 GFEF CC(=O)N[C@H](C)c1nc(/C=C/C=C/C(=O)C[C@H]2CC(=O)CC[C@]2(C)O)cs1 238778206 SQWIUXIQFDGCBG-RPPGOJCVSA-N 390.505 2.989 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]nc1-c1cnccn1 587888237 HXOSNGJXGAXEKB-UHFFFAOYSA-N 386.242 2.884 30 1 GFEF O=C(Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)NO 587884822 QITUMUSQXLQATJ-UHFFFAOYSA-N 391.254 2.752 30 1 GFEF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCC#N)c(OC)c1 4295861 INCCLOBHIRBDJC-QUCCMNQESA-N 379.416 2.825 30 1 GFEF C[C@@]12CC[C@H]3[C@@](C)(CC[C@H]4O[S@@](=O)OC[C@@]34C)[C@@H]1C[C@@H](C1=CCOC1=O)O2 28956199 BRTFLPHDMKMZEN-AJXOALPQSA-N 396.505 2.844 30 1 GFEF CCO[C@]12CC(=O)C(C(C)=N)=C(O)[C@]1(C)c1c(O)c(C(C)=O)c(O)c(C)c1O2 2356490144 YFOVYYITOADCED-PMACEKPBSA-N 389.404 2.816 30 1 GFEF CCCCCCCCC[C@H](O)[C@@H]1C(=O)O[C@]2(C)C(=O)C3=C(COC3=O)C[C@H]12 2356496746 ZFTDYLWHQBXSEI-QJLMEOIESA-N 378.465 2.862 30 1 GFEF C=C([C@@H](O)/C=C/[C@@](C)(O)COC(C)=O)[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299850179 BAUKOQHCLSHMHU-RTDRMUICSA-N 376.493 2.661 30 1 GFEF CCCCN/C(N)=N/c1nc2c(s1)CCOc1ccc(CNC(C)=O)cc1-2 26992411 OKHZPIKNMQQNGK-UHFFFAOYSA-N 387.509 2.717 30 1 GFEF CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1ncc[nH]1 29341873 KJVHFBOUABDIQV-KDOFPFPSSA-N 397.479 2.849 30 1 GFEF N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3F)cn2)cc1 149953242 WSAOKKNDYUHDQT-HXUWFJFHSA-N 391.406 2.796 30 1 GFEF CC1(C)[C@H]2CO[C@]3(C)[C@@]4(O)C5=C(O[C@H](c6ccccc6)CC5=O)[C@@]1(C)C(=O)[C@@]234 2356329589 HUXKCHNUULTJQN-CHMDMFDDSA-N 380.440 2.736 30 1 GFEF 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]1C[C@@H]3O 2356455143 IPSPEZXNKZLNGQ-ULPGVBKRSA-N 376.493 2.638 30 1 GFEF C=C(C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21)[C@H](CO)OC 2356657944 YPQOLUGHCAWRBO-YDZRNGNQSA-N 376.449 2.636 30 1 GFEF CS(=O)(=O)Cc1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1 73196065 WZXGRRNSWVWDSV-UHFFFAOYSA-N 378.833 2.748 30 1 GFEF C=C(C)[C@@H]1COc2c(C)c(OC)c3c(c2[C@@H]1OC(C)=O)[C@H](OC(C)=O)OC3=O 85923487 UIASDSKOESDHSR-GCKAQTDUSA-N 390.388 2.925 30 1 GFEF Cn1ncnc1[C@@H]1c2nnc(O)c3cc(F)cc(c23)N[C@@H]1c1ccc(C#N)cc1 653798108 VHNFDPXVKYPFRU-DLBZAZTESA-N 387.378 2.773 30 1 GFEF O=C1C=CC=C/C1=C1/NNC2=C1[C@@H](c1ccccc1F)N(Cc1ccco1)C2=O 100487843 FMKKYBVGLJGBDK-OHUBLEDJSA-N 389.386 2.813 30 3 GFEF CC1=CC(=O)[C@]2(C(C)C)C(=O)C3=C([C@H](O)[C@H]4OC(=O)[C@@]35CCCC(C)(C)[C@H]45)[C@@H]12 137451026 IEPYKUBVROCHOQ-BIZNDIJBSA-N 384.472 2.766 30 1 GFEF endogenous,in-man COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4CCCCN(C)C[C@@H]34)cc2)cc1 95877172 WJPROCFBRYRJTF-SDHOMARFSA-N 390.527 2.949 30 1 GFEF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@@H]1C(=O)CO 253617815 VWVSBHGCDBMOOT-BBBSVGCKSA-N 376.468 2.781 30 3 GFEF in-vitro Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1CC(=O)O 587878059 YTOLPVSRHVSUNY-UHFFFAOYSA-N 391.254 2.913 30 1 GFEF C=C(C)[C@H](O)C[C@H](OC(C)=O)[C@H](C)[C@@H]1C[C@H](O)C(=C)[C@@H]2C=C[C@H](C)[C@@H]2[C@@H]1O 2356442500 DXNGDDJOCQONSG-RZYUNPBQSA-N 378.509 2.618 30 1 GFEF C[C@@](CCc1ccc(OCc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O 73314224 CSZBEOMPZMRAKF-LJQANCHMSA-N 377.462 2.507 30 1 GFEF N#Cc1ccc(COCn2c(COCc3ccccc3)cc(O)nc2=O)cc1 653844007 VWOLOXFIIPUENX-UHFFFAOYSA-N 377.400 2.712 30 1 GFEF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 586927871 YOUALWYKVCNYAB-UHFFFAOYSA-N 378.413 2.525 30 1 GFEF CC(=O)Nc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)cc1 29040162 UOFLUHMVCVYXBU-UHFFFAOYSA-N 375.432 2.581 30 1 GFEF C=C1[C@H](O)C[C@H]([C@H](C)[C@H](C=CC(C)(C)O)OC(C)=O)[C@H](O)[C@@H]2C(C)=CC[C@@H]12 2356528815 ITHXYSLFNLWDTL-ZSJKZKTASA-N 378.509 2.762 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O 587908223 WPNOHIJNEVJQCO-UHFFFAOYSA-N 383.787 2.819 30 1 GFEF CCO[P@](=O)(c1ccccc1F)N1Cc2ccccc2C[C@H]1C(=O)NO 58537830 PIHNCDLSZQOOPU-YHAMSUFESA-N 378.340 2.613 30 1 GFEF C#CCN1C(=O)[C@@]2(C3=C(C(=O)c4ccccc4C3=O)[C@@H]3CCCN32)c2ccccc21 73295224 IGGCWCXLHMSCSX-DFBJGRDBSA-N 394.430 2.716 30 1 GFEF COc1cccc2c1/C(=N/C[C@]1(c3ccccc3)CC[C@H](N)CC1)NS2(=O)=O 473117300 YKEXJSLKKZYECS-OQIWPSSASA-N 399.516 2.573 30 1 GFEF NC(=O)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587893834 GIZCENCJNZONTA-UHFFFAOYSA-N 379.218 2.942 30 1 GFEF C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(C#N)cc(Br)c3[nH]2)[C@@H]1C[N+](=O)[O-] 587260248 OMSYKMZKTBORAM-DVVUODLYSA-N 391.225 2.858 30 1 GFEF COC(=O)C1=C(NCCc2ccccc2)O/C(=C\c2c[nH]c3ncccc23)C1=O 1772570652 AADIKMUPALWRJR-ATVHPVEESA-N 389.411 2.720 30 1 GFEF N#CCCN1CC[C@H](n2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)C1 1857539437 LQBJRHUPHIKGNP-AWEZNQCLSA-N 376.420 2.570 30 1 GFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CCOCC3)c2)cc1 113412003 YSJYGNJAWNZZNH-SFHVURJKSA-N 390.483 2.626 30 1 GFEF N#CCNC(=O)[C@@H](Cc1cccc(-c2ccncc2)c1)NC(=O)c1ccccc1 43064491 STJLGGUWJOEIHR-OAQYLSRUSA-N 384.439 2.729 30 1 GFEF O=C(CO/N=C/c1ccc(OC(F)F)c(OC2CCCC2)c1)N1CCOCC1 473136216 ZNDCHRHQFOXGTB-WSDLNYQXSA-N 398.406 2.819 30 1 GFEF CCn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(=O)OC 587881310 JXKNBMLVTMSXCS-UHFFFAOYSA-N 394.258 2.707 30 1 GFEF CC(C)(C#N)C1CCN(C(=O)c2cnn(-c3nc(O)c4sccc4n3)c2)CC1 1857579052 RCPOENFCFBHKPZ-UHFFFAOYSA-N 396.476 2.985 30 1 GFEF N#Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1SCc1cc(F)ccc1-2 26673727 YYALXWOCHMHYLS-UHFFFAOYSA-N 386.433 2.803 30 1 GFEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CS3(=O)=O)n1 221190131 ISAHPBXZZIAMMK-CJNGLKHVSA-N 397.460 2.738 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2cnnn2)cc1 587885758 CVYHFUCFRMMIGF-UHFFFAOYSA-N 386.242 2.680 30 1 GFEF N#Cc1cc(O)cc(-c2ccc(N3C[C@H](Cn4nccn4)OC3=O)cc2F)c1 1857645200 UMOSVYKXMUNXQG-MRXNPFEDSA-N 379.351 2.687 30 1 GFEF CCCS(=O)(=O)N1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F 29464616 SLZMKOWWIONOMJ-INIZCTEOSA-N 386.395 2.899 30 1 GFEF CC(C)O[C@H]1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1 653852936 PMFOXZVNMQLVKT-SKTWIKFTSA-N 388.445 2.656 30 1 GFEF Cc1ccc(S(=O)(=O)N/N=C2\C=C[C@]3(CC2)C(=O)N(C)c2ccccc23)cc1 5922428 KRXZDPWUKGSUHU-BCIXFCFJSA-N 395.484 2.894 30 1 GFEF CC1=NC=C(CO)/C(=C/NNC(=S)Nc2ccc(Cl)c(Cl)c2)C1=O 100492162 GRRWONXYIDLQIL-WDZFZDKYSA-N 385.276 2.588 30 3 GFEF O=C(O)COc1cccc2c1C[C@H]1C[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@H]1C2 27897190 KHDCACCYYAXEOD-PLJZGSKRSA-N 398.499 2.806 30 1 GFEF C=C1C[C@@]2(O)O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@@H]32)[C@@](C)(O)CC[C@H]1O 2356798181 OYQONVLDQLNXCY-BPZVCCRHSA-N 396.524 2.546 30 1 GFEF COC(=O)C1=C2CCOC3=C2C2=C1C(=O)[C@@H]1CC4=[N+](C[C@H]1C)C[C@@H](CC3)[C@@]24C 13431762 GHAJOEJNOSUFBO-LDZJFQBWSA-N 380.464 2.563 30 1 GFEF N#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 204965903 LHCPZEOULPJAHA-DGFSRKRXSA-N 393.369 2.970 30 1 GFEF O=C1C(N2CCN(c3ccccc3)CC2)=C(Br)C(=O)c2ncccc21 84726200 JFAAHIZLAMXTNY-UHFFFAOYSA-N 398.260 2.889 30 1 GFEF COC1=C(O)[C@H]2C(=O)C=C(c3ccc(OC)c(OC)c3)O[C@H]2C(OC)=C1OC 85646355 KTKSCQYCVKKLIP-NVXWUHKLSA-N 390.388 2.563 30 1 GFEF biogenic,in-vitro Cc1nn([C@H](C)C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587885646 RBELSDVQQRVWPJ-GFCCVEGCSA-N 394.258 2.854 30 1 GFEF COc1cc(OC)c2cc3[n+](cc2c1)[C@H](C(=O)O)Cc1cc2c(cc1-3)OCO2 1857616090 RXHSTHWSMGMLSM-KRWDZBQOSA-O 380.376 2.722 30 1 GFEF COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CC4)[C@@H]3CO)cc2)c1 95896268 XHQOXFZXUIGNTK-DNVJHFABSA-N 386.451 2.684 30 1 GFEF Cc1cc(C)cc(N2C3=C(C(=O)CCC3)[C@]3(O)C(=O)c4ccccc4[C@]23O)c1 299858338 GJMRKEZKHAPSNK-XZOQPEGZSA-N 375.424 2.903 30 1 GFEF N#Cc1c[nH]c(=NC2CCCCC2)[nH]c1=NC[C@@]12C[C@H]3C[C@@H](C1)[C@H](N)[C@H](C3)C2 1857769865 JTFPXWBWSQEFEL-HQXCZDPFSA-N 380.540 2.502 30 1 GFEF O=C1CCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2 103303463 KYPRKYQAMNMLQM-CQSZACIVSA-N 398.253 2.922 30 1 GFEF CC(C)N(C(=O)[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]3[C@@]1(C(=O)N(C(C)C)C(C)C)[C@@]5(C#N)[C@@H]42)C(C)C 195470131 IWZOZEDYLBRHMM-VIFJZCSISA-N 383.536 2.909 30 1 GFEF N#Cc1cc(Oc2ccc(S(=O)(=O)Nc3ncccn3)cc2C#N)ccc1F 473201222 ZEQQHCZOHORPLL-UHFFFAOYSA-N 395.375 2.952 30 1 GFEF CC(C)O[C@H]1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 653856984 FCYSNJANGIWNSL-SKTWIKFTSA-N 388.445 2.656 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)C[C@]1(C)O[C@H]1C)C(C)=CCC[C@@]1(C)O[C@H]21 1857742346 WQJHDMOHRMVSTC-DVNACEGESA-N 376.449 2.851 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/NC(=S)NC(C)C)=CCC[C@@]1(C)O[C@@H]21 1911580480 LEICXSSFNVJEDD-AIQKZYECSA-N 377.510 2.600 30 1 GFEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc5c(cc4[C@]2(O)C3=O)OCO5)O1 59729332 ZHVWUSXXZNSTGY-QOEFQVSFSA-N 394.379 2.519 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)nc1C(=O)O 587896580 UQZQLAQOOMGGDI-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF C[C@]1(c2cn(CC(=O)O)nn2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963197324 SNNHZSHPRZGYPM-DENIHFKCSA-N 387.443 2.749 30 1 GFEF CNS(=O)(=O)c1ccc(/N=C/[C@@H]2C(=O)Nc3ccc4ncsc4c32)cc1 169685146 LCGUWTXINHQLGM-KEGHGJGQSA-N 386.458 2.643 30 1 GFEF COCC#Cc1ccc2c(=O)c(-c3ccc(NS(C)(=O)=O)cc3)coc2c1 169700837 HRTMSZIZMHIQOO-UHFFFAOYSA-N 383.425 2.829 30 1 GFEF C[C@](CCc1ccc(-c2ccc(C#N)cc2F)cc1)(C(=O)NO)S(C)(=O)=O 169708153 SHVBYJMHLIXNFM-IBGZPJMESA-N 390.436 2.606 30 1 GFEF COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2CC2CCCCC2)cc1 3821461 QAKAOVFKLDKHAW-ROUUACIJSA-N 376.522 2.791 30 1 GFEF Cc1cc(C)nc(NC(=S)N2CCN(c3cc(C#N)cc(C#N)c3)CC2)c1 103254378 CYHFZMYYBHBXOM-UHFFFAOYSA-N 376.489 2.961 30 1 GFEF C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccccn2c(=O)c1-c1ccccc1 114790278 XHEWXPUYGAQLQE-ZDUSSCGKSA-N 383.415 2.778 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nn[nH]n2)s1 587897492 GKMXBNQOVHKSOK-UHFFFAOYSA-N 392.271 2.945 30 1 GFEF Cc1ccc(-n2c(O)c(/C=N/[C@H]3CCS(=O)(=O)C3)c3ccccc3c2=O)cc1 169689304 SZFAMUZJAOMBCZ-OOXYOOLHSA-N 396.468 2.611 30 1 GFEF CC1=C(C[C@H](O)CC/C=C/C=C/[C@@H](C)[C@@H](O)/C(C)=C/[C@@H](C)O)O[C@@](C)(O)C1=O 1857630091 OSTSTDBIOSFKKP-WEVZCEDJSA-N 394.508 2.536 30 1 GFEF CC(=O)N1CCC2(CC1)CN(Cc1ccc(C(=O)NO)cc1)c1ccccc12 1857775028 LQBPBZGTYCOKOY-UHFFFAOYSA-N 379.460 2.706 30 1 GFEF C=C1[C@@H](CCC(C)=CCO)[C@]2(C)C[C@@H](O)C[C@@](C)(COC(C)=O)[C@H]2C[C@H]1O 2356471244 LVWOPFFOQPENHP-JVTHYKSUSA-N 380.525 2.989 30 1 GFEF CC=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 2356645062 DJGUIUUEMVFWLL-UZFUHWDGSA-N 394.508 2.536 30 1 GFEF COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c1n2CCNC1 43206121 HUEDLQSVQCSQPS-OCKHKDLRSA-N 378.384 2.781 30 1 GFEF in-vitro CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 254837075 PIQTZBRVMRXRRX-GHMZBOCLSA-N 379.290 2.615 30 3 GFEF COC(=O)c1ccccc1[C@@H]1c2ccc(O)c(O)c2OC2=C(O)C(=O)C=C[C@@H]21 64754880 KECRNAPFYLVIQS-WBMJQRKESA-N 380.352 2.933 30 1 GFEF C=C1[C@H]2CC=C(C)[C@@H]2[C@@H](O)[C@@H]([C@H](C)[C@H](C=CC(C)(C)O)OC(C)=O)C[C@H]1O 2356528813 ITHXYSLFNLWDTL-PJAWBFAVSA-N 378.509 2.762 30 1 GFEF CC=C(C)[C@]1(OC)O[C@@H]2C[C@@]3(C)OC(=CC3=O)[C@H](C)C[C@@H]3OC(=O)[C@]1(C)[C@H]32 2356742971 PISVQOQYIVIAHW-NTHLTSGDSA-N 376.449 2.914 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1nn[nH]n1 587879095 IVFFYOYODOSWTM-UHFFFAOYSA-N 386.242 2.884 30 1 GFEF COc1ccc(Cl)cc1C#Cc1cnc(N)c(S(=O)(=O)N2CCCC2)c1 587919819 YFBGHZLPEQXSIT-UHFFFAOYSA-N 391.880 2.510 30 1 GFEF N#Cc1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2c1 586946255 HWGTWDHIRSKUBT-OAHLLOKOSA-N 382.445 2.559 30 1 GFEF CC[C@]12CC(OC(C)=O)=C3Nc4cc(OC)ccc4[C@]34CCN(C[C@@H]3O[C@H]31)[C@H]42 2356756719 GNGNFXDVNFGIIL-WFMNFSIZSA-N 382.460 2.789 30 1 GFEF CO[C@@H](c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)NO)n1 35050408 CVUJZHFMFWXSGZ-KRWDZBQOSA-N 377.466 2.664 30 1 GFEF C=C1C(=O)C[C@@H]2C(=C)C(=O)O[C@@H]2C=C(COC(=O)[C@H](C)CC)CC[C@@H]1OC 2356569478 MOOAAMZCSPTBDJ-PSVFENSKSA-N 376.449 2.924 30 1 GFEF C=C1C[C@@H]2C=C(CC[C@](O)(C(C)C)/C=C/[C@@](C)(O)CC[C@H]1OC(C)=O)C(=O)O2 73167208 RSJMCYXPPOHMKE-GWXVYRPJSA-N 392.492 2.985 30 1 GFEF C/C=C/c1ccccc1[C@@H]1[C@@H](C#N)N(S(=O)(=O)c2cccc(F)c2)[C@H]1CO 95668109 TUYPKGGJGYBQPE-SSYGPKNESA-N 386.448 2.900 30 1 GFEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)[C@H](OC(C)=O)CC[C@](C)(C(=O)O)[C@@H]1C[C@@H]3O 2356521481 ZTVNRCQJNOFPGA-LVLJRBFXSA-N 390.476 2.732 30 1 GFEF CC[C@H](C)C[C@H](C)C(=O)O[C@H]1C2=COC(C=CC(=O)O)=CC2=CC(=O)[C@]1(C)O 2356699396 RLICWTXAOKQGIK-IZYCXCSKSA-N 390.432 2.669 30 1 GFEF O=C(NO)c1ccc(-c2ccc(CNCc3ccc4c(c3)OCCO4)cn2)s1 40576168 YOYFONFFLTXTEH-UHFFFAOYSA-N 397.456 2.990 30 1 GFEF CN1CCN(c2ccccc2C(=O)/C=C/c2cccc(/C=C/C(=O)NO)c2)CC1 45254854 JGKRGUKZDNRXHJ-WGDLNXRISA-N 391.471 2.853 30 1 GFEF C=C1C(=O)OC[C@H]1CCOC(=O)Nc1ccc(I)cc1 299866138 OLPFSGAIEMBSBD-SNVBAGLBSA-N 387.173 2.959 30 1 GFEF C=C1OC(=O)[C@]2(C1=O)[C@H](/C=C/C=C/CCC)C=C[C@@H](OC(C)=O)[C@@H]2OC(C)=O 653843547 ZJKYOCRWJPLOAC-GFGJAKQESA-N 388.416 2.574 30 1 GFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3CCC[C@@H](F)C3)n2)cc1 113413876 YMNBBXGPIJGWJR-OXJNMPFZSA-N 380.467 2.882 30 1 GFEF N/C(=N/C(=O)c1ccccc1)NC1CCN(CCCC(=O)c2ccccc2)CC1 27996738 NXIZCZMAKYFFII-UHFFFAOYSA-N 392.503 2.859 30 1 GFEF Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCCCCN=C(N)N)c1 29346705 SXOVVJDFYRIWKQ-UHFFFAOYSA-N 390.509 2.618 30 1 GFEF CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](OC=O)[C@@H](O)[C@@H]1C(C)(C)CCC[C@]21C 95486298 YWAFSTAPSPQVPP-RCLSDMTESA-N 376.449 2.652 30 1 GFEF biogenic,in-vitro Cc1ccc(S(=O)(=O)OC2=CC=CC=C[C@]23c2c(cnn2C)CCN3C)cc1 963955726 RYBKOKPDRAQZGR-OAQYLSRUSA-N 397.500 2.827 30 1 GFEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1n1cc(C2(O)CCCCC2)nn1 40836674 KHPUEYZUOUVPQB-FQEVSTJZSA-N 393.443 2.956 30 1 GFEF CCc1[nH]c(=N)[nH]c(=N)c1C#C[C@H](C)c1cc(-c2ccncc2)cc2c1OCO2 584904821 NRVDPWMGAWNSHR-ZDUSSCGKSA-N 387.443 2.810 30 1 GFEF in-vitro N#C[C@@H]1CCCN1C(=O)CNC1CCC(Nc2ccc(C(F)(F)F)cn2)CC1 13522977 NTXLNAGKWGQECP-GPANFISMSA-N 395.429 2.928 30 1 GFEF CC(C)/N=C(\O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc12 6920261 IRPNEHOFNGWLMM-ZDUSSCGKSA-N 391.493 2.804 30 1 GFEF C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)C(=S)NC(=O)c1ccccc1 10450220 ZBQASSDAWNJQTR-LBPRGKRZSA-N 391.880 2.751 30 1 GFEF CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](OC=O)[C@H](O)[C@@H]1C(C)(C)CCC[C@]21C 105400126 YWAFSTAPSPQVPP-CTAFRAEOSA-N 376.449 2.652 30 1 GFEF C[S+](C)CCC(=O)Nc1ccc(OC[C@@H](O)COC2CCCCC2)cc1 26991488 AFVWJEIBVSCRFL-KRWDZBQOSA-O 382.546 2.982 30 1 GFEF O=C1C=Cc2ccccc2/C1=C/Nn1c(S)nnc1-c1[nH]nc2c1CCC2 33940966 UTIUMEGZDDYNQW-UVTDQMKNSA-N 376.445 2.626 30 3 GFEF CCc1nc2cc(/C=C/C(=O)NO)c(F)cc2c(=O)n1CCc1ccccc1 96934297 RGKDACUEVSPDNA-CMDGGOBGSA-N 381.407 2.859 30 1 GFEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2[nH]nnc2c1 587889178 SYZQROPSLXMGRD-UHFFFAOYSA-N 384.226 2.847 30 1 GFEF NC(=S)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587896799 PWBPIHUZTNDWCV-UHFFFAOYSA-N 393.299 2.754 30 1 GFEF C=C1C(=O)O[C@@H]2/C=C(\COC(=O)CC(C)C)CC[C@@H](OC)C(=C)C(=O)C[C@@H]12 13337967 YYNHEPWGKCPFEP-BGZOURQVSA-N 376.449 2.924 30 1 GFEF biogenic CC=C1CN(CCC#N)CC[C@@H]1[C@](CO)(C(=O)OC)c1cc2ccccc2[nH]1 2356426551 DWYBZCZMSOLNKT-AVRDEDQJSA-N 381.476 2.753 30 1 GFEF C[S+](C)CCC(=O)Nc1ccc(OC[C@H](O)COC2CCCCC2)cc1 26991493 AFVWJEIBVSCRFL-QGZVFWFLSA-O 382.546 2.982 30 1 GFEF CC[C@@H](C)C(=O)O[C@@H](C=CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356601348 TUMGOWVNVIUJQW-BZNIZROVSA-N 388.416 2.688 30 1 GFEF CCCCCCCCCCC/C=C/C[C@H](OS(=O)(=O)O)[C@H](O)[C@H](N)CO 73240418 XJZGUAOGZWCCNE-KXZRJNSZSA-N 395.562 2.722 30 1 GFEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(N3CCOCC3)c(F)c2)C[C@H]1C 40860245 DXNVRTDACSRMDC-BFUOFWGJSA-N 376.428 2.746 30 1 GFEF COc1nc(OC)nc(-c2cc(C(=O)c3ccc(C#N)cc3)n3ccccc23)n1 473114057 LRBBQEPLFFHNMO-UHFFFAOYSA-N 385.383 2.911 30 1 GFEF NS(=O)(=O)c1ccc(N/N=C/c2ccc(-n3nnc4ccccc43)cc2)cc1 1857534933 KEQQVGSEHOJZJP-FYJGNVAPSA-N 392.444 2.514 30 1 GFEF C=C(C)[C@@H]1CC(=O)C2=C(C(=O)C(O)=C(C(C)C)[C@H]2O)[C@]1(C)CCC(=O)OC 2356368283 OFSSRDHKPIVTDU-VXOKYEDTSA-N 376.449 2.819 30 1 GFEF CC(=O)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3ccccn3)c(F)c2)C(=O)O1 3988117 OFTOOJFWLSMVFT-WHWKNOJMSA-N 383.379 2.578 30 1 GFEF O=C1C2=C(NC(=S)N[C@H]2c2cccc(OCCCCO)c2)c2ccccc21 101466687 DPIVYZZBFLLVQT-SFHVURJKSA-N 380.469 2.964 30 1 GFEF C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCOCC1 28760631 ACOCIZXLRWIONJ-XNPXOOOUSA-N 386.536 2.760 30 1 GFEF CC1=CC(=O)[C@]2(C(C)C)C(=O)C3=C([C@H](O)[C@H]4OC(=O)[C@@]35CCCC(C)(C)[C@H]45)[C@H]12 95911962 IEPYKUBVROCHOQ-NLSSLDPGSA-N 384.472 2.766 30 1 GFEF endogenous,in-man O=C1C=C/C(=C/Nn2cnc3scc(-c4ccccc4)c3c2=O)C=C1[N+](=O)[O-] 13119191 MDJKCVSOMKOGEO-XFXZXTDPSA-N 392.396 2.852 30 3 GFEF COc1ccc(-c2ccc(-c3ccccc3OC)n2CC(=O)N=C(N)N)cc1 29039672 CGUUXONZQOAUGF-UHFFFAOYSA-N 378.432 2.639 30 1 GFEF C=CCNC(=O)[C@@H](N(C(=O)c1cccnc1)C1CC1)C(Cl)(Cl)Cl 28953242 NTNRPSWFLSECEZ-GFCCVEGCSA-N 376.671 2.727 30 1 GFEF N#CCNC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)OCc1ccccc1 621429264 UADMHHPMWBEXLU-IBGZPJMESA-N 376.416 2.645 30 1 GFEF O=CC(C=O)c1ccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1[N+](=O)[O-] 587262508 VMLMUCHGBIKISU-UHFFFAOYSA-N 378.344 2.504 30 1 GFEF O=C[C@H](c1nc2ccccc2[nH]1)[C@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963218037 BNGGHFJVQVKKJO-BEVDRBHNSA-N 386.411 2.734 30 1 GFEF C=C1CC[C@H](OC(=O)C=C[C@H](O)[C@H](C)O)[C@H](OC)[C@@H]1[C@]1(C)O[C@H]1CC=C(C)C 2356489868 NCKMLMSPPSWVIH-JPKJXIHASA-N 394.508 2.691 30 1 GFEF C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@]1(O)C(C)(C)CCC(=O)[C@]21C 2356559096 XKTJWVAVUXZAPA-AXLUGCSJSA-N 388.460 2.514 30 1 GFEF O/N=C(\NCCN1CCOCC1)c1cccnc1Oc1ccc(F)cc1Cl 72182946 JXLNXOXKUPHAOT-UHFFFAOYSA-N 394.834 2.724 30 1 GFEF O=CC(C=O)c1ccc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1[N+](=O)[O-] 587262051 MZQXKFRTHWJUHM-UHFFFAOYSA-N 393.334 2.944 30 1 GFEF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCC#N 4043447 CHJWAQUHFXPVNP-TZIWHRDSSA-N 392.459 2.883 30 1 GFEF COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 100446314 GDCSKZWQPWXEBS-WOOAAIBNSA-N 395.411 2.874 30 3 GFEF COC(=O)[C@]12O[C@]1(CC=C(C)CCC1=CCN=C1)C(=O)c1ccccc1C2=O 2356830502 JJBWAVRFAAMEQJ-YADHBBJMSA-N 379.412 2.874 30 1 GFEF CCN/C(=N\S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1C[C@H](CC)C=N1 72123150 SVKWDYTWRDJBNB-SNVBAGLBSA-N 377.297 2.975 30 1 GFEF N#C[C@H](Cc1ccc(-c2ccc3c(c2)CCO3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 221915850 AOXUQLAFCMEZBU-KGSLCBSSSA-N 387.483 2.980 30 1 GFEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)[C@H]3CNC(=O)C3)cc2)cc1 143020516 XDPRQCAEGHYZRA-DYESRHJHSA-N 390.483 2.668 30 1 GFEF O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1)NO 13808315 HIWQTXDWQYKMGH-UHFFFAOYSA-N 378.772 2.788 30 1 GFEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc5c(cc4[C@]2(O)C3=O)OCO5)O1 14455730 ZHVWUSXXZNSTGY-YIFZBPKDSA-N 394.379 2.519 30 1 GFEF NC(N)=NC(=O)N1CCc2c(F)ccc(-c3ncc(Cl)cc3Cl)c2C1 203410406 YIRLFJUXAOSXDV-UHFFFAOYSA-N 382.226 2.946 30 1 GFEF COc1ccc(CN2CC[C@]3(CCc4ccc(C(=O)NO)cc4C3)C2=O)cc1 1857549695 ZGVCBWCBWCIKHX-QFIPXVFZSA-N 380.444 2.722 30 1 GFEF CC(=O)c1cccc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)c1 101452222 CBQWVUKHKAWAQE-UHFFFAOYSA-N 385.441 2.783 30 1 GFEF CCOC(=O)N1CCC[C@@]2(CC1)CC(=O)c1cc(/C=C/C(=O)NO)ccc1O2 116484821 DOBANYWQYCYLKA-ZEZYUPADSA-N 388.420 2.552 30 1 GFEF C[C@@H]1C[C@@H]2O[C@@H]2C[C@H](O)C=CC(O)=Cc2c(Cl)c(O)cc(O)c2C(=O)O1 2356573462 NZMLRMZZFPSQHJ-RZYIQFRBSA-N 382.796 2.674 30 1 GFEF O=C(O)C[C@H]1S/C(=N\N=C\c2ccccc2[N+](=O)[O-])N(c2ccccc2)C1=O 28522846 SWKXPEMHFGPTKT-HBGFAMMFSA-N 398.400 2.908 30 1 GFEF N#Cc1nc(CCCNC2(C(N)=O)CC2)cc(-c2cccc(C(F)(F)F)c2)n1 64527298 PJWDCICTRLASSV-UHFFFAOYSA-N 389.381 2.574 30 1 GFEF CC(=CCCC(=CCCC(=CC(=O)c1cc(O)ccc1O)C(=O)O)CO)CO 2356859509 SVLCANQQJQTELW-UHFFFAOYSA-N 390.432 2.709 30 1 GFEF C#CCCOc1cnc(C(=O)Cc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1 96172048 BASQSNDZLUEAMK-NRFANRHFSA-N 394.500 2.971 30 1 GFEF C=CCC1=C(OC)C(=O)O[C@@]2(OC)[C@@H](O)[C@@H]1[C@@H](C)[C@@H]2c1ccc2c(c1)OCO2 238768319 PPOVKVBQFPRPNH-LNGDSTGCSA-N 388.416 2.502 30 1 GFEF COC(=O)c1cc(N=C2NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)ccc1O 653737763 WADRKJPDYFFZMB-NVNXTCNLSA-N 399.384 2.979 30 1 GFEF N#C[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc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c1cc(Cl)cc(OCCCON=C(N)N)c1)C1CCCC1 32304132 XWIUMAPBZWNFNV-UHFFFAOYSA-N 394.903 2.885 30 1 GFEF in-vivo C[C@H]1CC/C(=N\Nc2cccc(Br)c2)c2ncc(C(=O)O)c(=O)n21 38153694 PVNNZABXIFZRJU-PQHMUEMWSA-N 391.225 2.875 30 1 GFEF COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CC4)[C@H]3CO)cc2)c1 95896266 XHQOXFZXUIGNTK-XPWALMASSA-N 386.451 2.684 30 1 GFEF COCCCN1C(=O)C2=C(/C(=C3\C=CC=CC3=O)NN2)[C@@H]1c1ccc(Cl)cc1 104027790 FOBLGWCZTFEHHI-PUWPPSGDSA-N 397.862 2.571 30 3 GFEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(O)O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C 2356634496 IRQUJSYHHRWLLC-PCCQUKITSA-N 378.465 2.832 30 1 GFEF Cc1ccc(S(=O)(=O)/N=C(\O)OCCNC(=O)Oc2cccc(C)c2)cc1 68586630 XSPVIAKSLBIJAQ-UHFFFAOYSA-N 392.433 2.711 30 1 GFEF biogenic CCOC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1ccc(C#N)cc1 587650839 VFFNGDXPUKYIDP-UHFFFAOYSA-N 396.424 2.851 30 1 GFEF O=C(O)Cc1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889695 UILFFBTYXLDDLA-UHFFFAOYSA-N 377.227 2.726 30 1 GFEF C#CCC1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CCCCC1 586879065 OMEDDCXMCLSWCC-UHFFFAOYSA-N 387.505 2.809 30 1 GFEF O=CC(C=O)c1ccc(-c2nc3cc(Br)ncc3[nH]2)cc1[N+](=O)[O-] 587262601 YTCNBXWSRFRMQK-UHFFFAOYSA-N 389.165 2.777 30 1 GFEF N#Cc1ccc(Cn2cncc2CCN[C@@H]2CCN(c3ccccc3)C2=O)cc1 13863851 SBIMUGAYTIMITB-JOCHJYFZSA-N 385.471 2.741 30 1 GFEF Cc1cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc1-c1ccc(C#N)cc1 169708169 DBSXYZNRCVYIOL-HXUWFJFHSA-N 386.473 2.775 30 1 GFEF C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1cccnc1 27208821 VRPRTDILQSIFBE-KOWBDXASSA-N 385.445 2.795 30 1 GFEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 33830319 JNTNUSUPTSNMNJ-GXJCMCCISA-N 388.504 2.783 30 1 GFEF biogenic,in-vitro Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=O)CCC(=O)O)CC3)nc2c1 40011646 YSJDBFYDODKYHI-UHFFFAOYSA-N 380.448 2.627 30 1 GFEF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C#Cc1cccs1 28477390 SFJXKJCMBLMWBI-VLKKHCNFSA-N 390.501 2.576 30 1 GFEF CC(=O)C[C@@H]1O[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@H](OC(C)=O)[C@@H]13)[C@@H](C)CO[C@@]2(C)CCC=O 35086307 JCKGLZCOLJWKSN-HILCIDSOSA-N 394.508 2.957 30 1 GFEF N#Cc1ccc(-c2ccc(-c3nnnn3-c3ccc(N4CCNCC4)cc3)o2)cc1 299826800 TZHVCEXCAKDTMC-UHFFFAOYSA-N 397.442 2.871 30 1 GFEF CCCCCCCc1nnc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)o1 58523435 FIRXDMCIGHAVPG-HKUYNNGSSA-N 386.496 2.589 30 1 GFEF CC1=C2OCCCCN3C(=O)[C@](O)(c4cc(Cl)ccc43)[C@]2(C)SC1=O 71330791 XEZYYNOAIGHWSB-QZTJIDSGSA-N 379.865 2.991 30 1 GFEF Cc1ccc(N2C3=C(C(=O)CCC3)[C@]3(O)C(=O)c4ccccc4[C@]23O)c(C)c1 299863220 OXIWYLMBPOZLSA-XZOQPEGZSA-N 375.424 2.903 30 1 GFEF Cc1ccc(/C=C2\SC(=S)N(/N=C/[c-]3cc([N+](=O)[O-])ccc3=O)C2=O)o1 169687973 LBULKUKARVHIAF-KTNAISAUSA-N 388.406 2.811 30 1 GFEF N#CCCOc1ccc([C@H](O)[C@H]2CO[C@H](c3c[nH]c4ccccc34)C(=O)N2)cc1 2356497713 WXDKZWMYJIFURW-QHAWAJNXSA-N 391.427 2.750 30 1 GFEF C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O 38261245 HLUPECYDMPVTTM-HAQZJCLXSA-N 376.493 2.638 30 1 GFEF biogenic,in-vitro O=C(Cn1ccc(-c2ccc(C(=O)NO)s2)n1)Nc1cccc2cccnc12 40764210 DOPXZFGVLJCZEQ-UHFFFAOYSA-N 393.428 2.918 30 1 GFEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc(Cl)c1N 587885477 KFPKPHHVWKMKOU-UHFFFAOYSA-N 383.666 2.917 30 1 GFEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)cc1O 587878202 QYBTVXRZDULXKX-UHFFFAOYSA-N 378.211 2.928 30 1 GFEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c1CNCC2 587887851 BQWJKWAMNRGWFB-UHFFFAOYSA-N 388.298 2.932 30 1 GFEF CC(=O)C[C@H](C)C(=O)C1=C(O)[C@]2(C[C@@H](C)C(C)=C[C@H]2C=CC(=O)O)OC1=O 2356334569 JOZRZQMZAIQZPI-OJLXHZFBSA-N 376.405 2.522 30 1 GFEF C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)C(=O)N2 6816986 KUMWXDFBTSWIKB-CYBMUJFWSA-N 385.445 2.595 30 3 GFEF C=C1[C@H]2C[C@H]3C[C@H](O)C(C)=C([C@@H](O)[C@@H](O)[C@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356560740 COVBUCJGIFGHQV-ZNWIGXSOSA-N 378.509 2.740 30 1 GFEF CCCCCCCC=C(C)C(=O)OC1([C@H]2OC(=O)C[C@@H]2S(=O)(=O)O)CC1 2356868189 WZHHVYZNLLMQMS-HOCLYGCPSA-N 388.482 2.941 30 1 GFEF C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)O 95099176 GBUOICISJGZDNG-ZTTBQOKTSA-N 398.521 2.886 30 1 GFEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cnc(N2CCN(CCO)CC2)cc1C 587908391 SWUOJOLTKFUMHW-UHFFFAOYSA-N 385.895 2.566 30 1 GFEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@]1(O)C3 201128245 WHZLWVSNLYWKSA-KLNHGJCOSA-N 376.493 2.782 30 1 GFEF C=C1C(=O)O[C@@H]2/C=C(\COC(=O)[C@H](C)CC)CC[C@@H](OC)C(=C)C(=O)C[C@@H]12 13337963 MOOAAMZCSPTBDJ-BFYROVGASA-N 376.449 2.924 30 1 GFEF biogenic FC(F)(F)c1cccc(-c2nnn(CC#CI)n2)c1 3596917 JUGJZHRXMDQVAC-UHFFFAOYSA-N 378.095 2.755 30 1 GFEF COc1ccc2[nH]c(=O)c([C@@H]3NC(=S)NC4=C3C(=O)CC(C)(C)C4)cc2c1 103281144 KTLDVXKJWLMKIA-KRWDZBQOSA-N 383.473 2.699 30 1 GFEF O=C(C[n+]1cccc(C(=O)Nc2ccccc2)c1)Nc1ccc([N+](=O)[O-])cc1 103174893 MJVCVCVAAKEHAZ-UHFFFAOYSA-O 377.380 2.773 30 1 GFEF CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO 473168843 LLEDZZMHDHCAAM-INIZCTEOSA-N 382.869 2.815 30 1 GFEF CCOC(=O)[C@H]([C@H]1CCC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3)[N+](=O)[O-] 587432355 JOLPUYHIOYCAJE-GSRMHOFYSA-N 389.404 2.580 30 1 GFEF COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C2=CO1 8860685 ZRVYBMPHJCOKOU-OAQYLSRUSA-N 388.416 2.698 30 3 GFEF Cc1cn2cc(C(=O)N3CCN(C)CC3)cc2c(C#Cc2cccc(F)c2)n1 29125021 MJKZXULVVQVVJH-UHFFFAOYSA-N 376.435 2.569 30 1 GFEF COCCNc1c(CCc2ccccc2)nc2ccc(/C=C/C(=O)NO)cn12 136773174 WUEQFUCCVISFDD-FMIVXFBMSA-N 380.448 2.696 30 1 GFEF O=C(C1CC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95873283 LJYPVIQWWVJHAC-ZRBLBEILSA-N 378.516 2.609 30 1 GFEF COc1cc(Br)c(C[C@H](C(=O)O)[N+](C)(C)C)c(Br)c1 95564043 HPWZPBRHLVYCSN-GFCCVEGCSA-O 396.099 2.922 30 1 GFEF CCCS(=O)(=O)Nc1cccc(Oc2ccc3ncn(C)c(=O)c3c2)c1C#N 143514449 VGRFMKOMSOFTRW-UHFFFAOYSA-N 398.444 2.749 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(-n2cncn2)c1 587887908 CDQXUUPKZJIZOF-UHFFFAOYSA-N 386.242 2.680 30 1 GFEF Cc1cc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)ccc1C(C)C 26669412 ZOMBFCAVDFUQRB-MRXNPFEDSA-N 391.445 2.841 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cnc1C(=O)O 587896793 YUDBBFZALLAFEI-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF Nc1ccc(C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880382 YFLCSLXKYSSKSE-UHFFFAOYSA-N 377.227 2.984 30 1 GFEF C#CCn1c(=O)c2[nH]c(/C=C/c3cccc(Cl)c3)nc2n(CC(C)C)c1=O 13776407 XGQKCXRYLZPINK-CMDGGOBGSA-N 382.851 2.999 30 1 GFEF C=C(C)C(=O)O[C@H]1CC(C)=CC(=O)CC(C)=C[C@H]2OC(=O)C(COC(C)=O)=C12 2356683380 SPSGOWUSQPWNFA-ZWKOTPCHSA-N 388.416 2.515 30 1 GFEF C=C(C)C(=O)O[C@@H]1C[C@@H](C)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356333769 VSYJYNXBWYLRHL-FFUDGTDTSA-N 388.416 2.877 30 1 GFEF C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(CC(C)=O)=C2[C@H]1OC(C)=O 2356408544 IOQQTTLXCIGHQO-DEBBHNNCSA-N 376.449 2.948 30 1 GFEF C#CCN1C(=O)[C@]2(C3=C(C(=O)c4ccccc4C3=O)[C@H]3CCCN32)c2ccccc21 73295222 IGGCWCXLHMSCSX-KBMIEXCESA-N 394.430 2.716 30 1 GFEF CC1=CC(=O)[C@]2(C)C(=O)C3=C(O)C(=O)C4=C(Oc5cc(C)cc(O)c5O4)[C@@]3(C)[C@@H]12 96085321 BDVPUNXXZLFREO-YUXAGFNASA-N 394.379 2.819 30 1 GFEF in-vitro C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@@](C)(C[C@@H](O)[C@H]3C(C)(C)CC[C@H](OC(C)=O)[C@@]32C)O1 238758710 VBVHYJJZXHDRMG-HZLJESIOSA-N 394.508 2.549 30 1 GFEF COC1=CC2(C=C(OC)C1=O)N[C@H](C)Cc1ccc(F)c(Br)c12 587810797 LTZDLLMYUKJAKH-SECBINFHSA-N 382.229 2.961 30 1 GFEF COc1cccc2c1C(=O)C1=C(C[C@H](Cn3nnc4ccccc43)O[C@@H]1C)C2=O 103236793 WXORRXTWVWFRCB-CHWSQXEVSA-N 389.411 2.993 30 1 GFEF O=C(/C=C/c1ccc(CN(CCO)CCc2cc3ccccc3[nH]2)cc1)NO 29131805 FGJCGXHQLHHNFO-MDZDMXLPSA-N 379.460 2.724 30 1 GFEF COc1ccc2c(c1)CN(C(=O)c1cccc(C#N)c1)CC[C@@H]1COC(=O)N21 2356445699 KMBJFAXVHFIUGH-QGZVFWFLSA-N 377.400 2.938 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@@H]3C[C@H](OC[C@H](C)CC)[C@@H]12 2356579421 BPVCNQNOCXFHEB-UTYFYEFRSA-N 378.465 2.955 30 1 GFEF N#CCCN(CCC#N)C(=O)c1cnc(N2CCCCC2)nc1-c1ccco1 82142281 JFGSMMLZOTZZPO-UHFFFAOYSA-N 378.436 2.996 30 1 GFEF C=CCN(C(=O)c1cc2ccccc2[nH]1)C1CCN(C(=O)CCC(=O)OC)CC1 1772619485 PGDITCYISVYUBN-UHFFFAOYSA-N 397.475 2.740 30 1 GFEF COC(=O)C1=C(Cn2cncn2)N=C(C)[C@@H](C#N)[C@H]1c1ccc(F)cc1Cl 169723919 YRHKPVJIZXBRCI-CZUORRHYSA-N 387.802 2.896 30 1 GFEF COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C=C4[C@@H](C)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@]43C 1857595544 DPLGBCYOTLDEHS-UXMAUYPJSA-N 388.460 2.627 30 1 GFEF C[C@@H]1CCC(/C=N/c2cccc(Br)c2)=C2NC=C(C(=O)O)C(=O)N21 102186383 UDHKVTQWHPJKMY-OQOREVAYSA-N 390.237 2.946 30 1 GFEF C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(CC(C)=O)=C2[C@@H]1OC(C)=O 2356408547 IOQQTTLXCIGHQO-RHYBGTAWSA-N 376.449 2.948 30 1 GFEF N#Cc1ncc2nc1OCC/C=C\COc1ccc(CCCO)cc1NC(=O)N2 28826184 VVKWTUVNGXSWJZ-UPHRSURJSA-N 395.419 2.635 30 1 GFEF C=C(C)[C@H](O)C[C@H](OC(C)=O)[C@H](C)[C@@H]1C[C@H](O)C(=C)[C@@H]2C=C[C@H](C)[C@H]2[C@@H]1O 2356442498 DXNGDDJOCQONSG-BRCIOGMOSA-N 378.509 2.618 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)Cc1ccccc1)C[C@]1(C)[C@H](O)CCC(=C)[C@@H]21 2356531019 OQKOJUYNLYSZKY-ZEABRUIGSA-N 382.456 2.976 30 1 GFEF C=C(C)[C@@H]1CC=C(CN(OC)[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O)CC1 299825613 CTOJKFPFVUIQER-NWHWRWDZSA-N 393.448 2.588 30 1 GFEF C=C([C@H](O)/C=C/[C@@](C)(O)COC(C)=O)[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299850180 BAUKOQHCLSHMHU-ZAFKCKCVSA-N 376.493 2.661 30 1 GFEF CCN(CCNC(=O)[C@H]1C=C(OC)C(=O)C[C@H](c2ccccc2)[C@@H]1C)C(C)=O 66167272 QKFJFLYVTQLJGA-SNRMKQJTSA-N 386.492 2.510 30 1 GFEF C=C(C)[C@@H]1CCC2=C[C@@H](C[C@@](C)(O)[C@@H](O)c3cc(C(=O)OC)c(o3)C1)OC2=O 2356607706 NXFUEBZDOHEWDK-RYWIOVNQSA-N 390.432 2.621 30 1 GFEF CCOC(=O)c1nn(C(=O)c2cccc(Br)c2)c(OCC)c1C#N 587876120 LKACBNULJSMDIL-UHFFFAOYSA-N 392.209 2.781 30 1 GFEF O=C(O)CC[C@@]1(O)OC2=CC(=O)c3c(O)cc(O)cc3C2=C1c1ccccc1 13368984 AEXCWNZUQGRKDR-OAQYLSRUSA-N 380.352 2.672 30 1 GFEF CC(=O)N[C@H](C)c1nc(C=CC=CC(=O)C[C@@H]2C[C@@H](O)CC[C@]2(C)O)cs1 2356456148 SRGQWBBXQYFQCY-YSCXQKKWSA-N 392.521 2.781 30 1 GFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OCc3ccccn3)nc2)cc1 113413976 RZKILWRXHHSAHA-KRWDZBQOSA-N 386.455 2.918 30 1 GFEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NC)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356317609 FVTXKQOWZCDRLI-DWSMAAAHSA-N 391.581 2.940 30 1 GFEF CC=CC1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)C2=CO1 2356598535 SYFXCPIQIAFGIJ-PZJWPPBQSA-N 384.384 2.566 30 1 GFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(OC)C[C@@H](OC)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3 136993248 CKIYXPLLXPJWGV-JAKLVDHESA-N 394.464 2.539 30 1 GFEF C=CCN1C(=O)S[C@H](Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C1=O 587039967 YOSDOYBHTBDYHU-RXMQYKEDSA-N 391.762 2.769 30 1 GFEF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1 586940834 HLZPRBPCONOOJX-VOTSOKGWSA-N 387.852 2.882 30 1 GFEF CCOC(=O)[C@@]1(CCCC#N)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962955879 AFBUIYJXKDNTON-PXAZEXFGSA-N 386.782 2.669 30 1 GFEF CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)[C@@H]2c2cccnc2)cc1 104028714 GEXLXPROXAIDAB-LAFOYAEKSA-N 396.443 2.939 30 3 GFEF C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2cccs2)cc1OC 29126518 GYCAKMWLQQXAMC-FQEVSTJZSA-N 383.469 2.819 30 1 GFEF CCS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(C#CCC3CCCC3)cc2)[C@@H]1C#N 95898305 FMUUBOBUXMLTIS-PWRODBHTSA-N 386.517 2.620 30 1 GFEF Cn1c(C(N)=O)cc2c(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)ncnc21 653850053 GCEAGASDJBHCCA-UHFFFAOYSA-N 396.410 2.858 30 1 GFEF CN(C)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890647 PSRKBJFADGUURB-UHFFFAOYSA-N 379.243 2.999 30 1 GFEF O=C[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2N1C(=O)OCc1ccccc1 27654931 XRXFKEILBVBZIC-ICSRJNTNSA-N 378.428 2.944 30 1 GFEF Cc1ccc(S(=O)(=O)[C@@]2(CC#Cc3ccccc3)SC(=O)NC2=O)cc1 1484959 DFCKOOOZQMQBET-LJQANCHMSA-N 385.466 2.890 30 1 GFEF CC(C)C(=O)O[C@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@@]2(C)O[C@H]12 100308622 UIKYAUSFWRLFDK-CZTZKLFOSA-N 394.379 2.903 30 1 GFEF in-vitro CN1c2ccc(C#Cc3cccnc3)cc2[C@H]2[C@H](CCN2C(=O)C2CC2)[C@@H]1CO 95877413 PJMRORZKWVXENU-WTIAFYNJSA-N 387.483 2.592 30 1 GFEF CN(C)C(=O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587888833 QQDDKOADKQSSRK-UHFFFAOYSA-N 390.270 2.801 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(c1)NCCO2 587889203 WMXRQCYMWDGEDV-UHFFFAOYSA-N 376.243 2.903 30 1 GFEF CCOC(=O)c1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1 587890458 HSSSXVOMWJNXRG-UHFFFAOYSA-N 380.231 2.604 30 1 GFEF N=c1[nH]nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)o2)o1 587890712 RNYIMDRHOVAHHD-UHFFFAOYSA-N 391.214 2.759 30 1 GFEF COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4ccccc4[nH]3)C[C@H]3C[C@]123 26290285 AMRPVAZILQIYGO-VERVWZFWSA-N 387.395 2.777 30 1 GFEF CCOC(=O)[C@H](Cc1ccc(OCC[C@@H]2CO2)cc1)NC(=O)c1ccccc1 29391995 NVUCCFHNMQVOLL-UXHICEINSA-N 383.444 2.759 30 1 GFEF C[C@H]1O[C@]23CC[C@H]([C@@H]1C=O)[C@@]2(C)C(=O)[C@H](O)[C@H]1[C@H]3CC[C@H]2C[C@@H](O)CC[C@@]21C 2356465352 OIILVUNKVDVWTI-OGZIHCGWSA-N 390.520 2.512 30 1 GFEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)n1 587881204 IQNHGKNYFBNUCN-UHFFFAOYSA-N 380.231 2.511 30 1 GFEF CC(=O)c1sc(N=C2NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)nc1C 1857608525 KJSAAKJDBOFKAC-QBFSEMIESA-N 384.442 2.868 30 1 GFEF CC(C)Oc1ccccc1N1CCN(C/C=C/C(=O)CN2CCCCC2=O)CC1 26025740 KSRMLSMXMVIXSF-BQYQJAHWSA-N 399.535 2.734 30 1 GFEF C=C[C@]1(C)C=C2[C@@H](OC(C)=O)[C@@]3(O)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)CC1 73220208 DANRSWPAURQFSN-VOQHJLGFSA-N 390.476 2.633 30 1 GFEF CC(=O)OC/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H](OC(C)=O)[C@@H](C(C)C)[C@H](OC(C)=O)C1 40933768 USLIXTLJRXGPBH-KUPNZVSOSA-N 396.480 2.953 30 1 GFEF COc1ccc(COc2ccc(N3CCCN([C@@H](C)C(=O)NO)C3=O)cc2)cc1 40875490 MSKYNCJNXIREMX-HNNXBMFYSA-N 399.447 2.800 30 1 GFEF C#Cc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cscn4)C3=C2)cn1 149246132 LMZHAMQHYOVXFF-UHFFFAOYSA-N 385.452 2.674 30 1 GFEF COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@@H](C(C)(C)O)[C@@H]2O 95099537 UUOVFPDXGVDPEN-NTFMERETSA-N 386.400 2.568 30 1 GFEF biogenic,in-vitro COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]12O[C@H]32 104375911 XBJWPHYIDCHMPQ-MMQADKFZSA-N 393.443 2.798 30 1 GFEF endogenous,in-man C=C(C)[C@H]1CC(=O)C[C@H]2O[C@@](C)(CC2=O)C[C@H]2C=C(C(=O)O2)[C@@H](OCC)C1 2356824807 GYZFPBKOXMOQJK-DNRHEPNHSA-N 376.449 2.695 30 1 GFEF CC1(C)S[C@@H]2[C@H](/N=C/CCC/C=N/c3ccc(N)cc3)C(=O)N2[C@H]1C(=O)O 96094974 BHEVULAQHTXCQV-JUXHHPBPSA-N 388.493 2.728 30 1 GFEF in-vitro C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12 238763615 SFMSDEKNOAUUJO-AEPQCHCLSA-N 378.465 2.955 30 1 GFEF biogenic C[C@H](C(=O)O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885851 VELYYIYELDGXMQ-LLVKDONJSA-N 380.231 2.546 30 1 GFEF O=C1C=C[C@@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2c(O)ccc(O)c21 962731993 VQZJQVUPIVVVTJ-BLVKFPJESA-N 389.329 2.740 30 1 GFEF Cc1ccc(S(=O)(=O)OC2=CC=CC=C[C@@]23c2nn(C)cc2CCN3C)cc1 963956327 WFWPXPPLNXNVJN-NRFANRHFSA-N 397.500 2.827 30 1 GFEF CCOC(=O)[C@@H]1C(C)=CC(=O)[C@H](C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 13118270 FRNMTWXQMUDELL-ZACQAIPSSA-N 375.377 2.566 30 1 GFEF COC(=O)C1=C(Cn2cncn2)N=C(C)[C@H](C#N)[C@@H]1c1ccc(F)cc1Cl 169723918 YRHKPVJIZXBRCI-BBRMVZONSA-N 387.802 2.896 30 1 GFEF N#C[C@H]1CCCN1C(=O)C1CCN(c2cnccc2-n2cc(C3CC3)cn2)CC1 1857610776 TZEXVFDRWIRQHM-LJQANCHMSA-N 390.491 2.876 30 1 GFEF CCc1cc(CN2C[C@H](N)[C@H](C(=O)[C@H]3CCC[C@H]3C#N)C2)cc(CC)c1C#N 28955157 FOSWPQIMJGEVET-MPJJRAAHSA-N 378.520 2.951 30 1 GFEF COc1ccc(-c2ccc(-c3cccc(OC)c3)n2CC(=O)N=C(N)N)cc1 29039744 LSVSEGKOFQDCAB-UHFFFAOYSA-N 378.432 2.639 30 1 GFEF O=C(O)[C@@H](CC(=O)C1(S)CCNCC1)Cc1ccc(Br)cc1 1772632686 ACTOLQXOIYVCJA-GFCCVEGCSA-N 386.311 2.704 30 1 GFEF CCc1[nH]c(=N)[nH]c(=N)c1C#CCc1cc(OC)c(OC)c(-c2ccncc2)c1 1857608771 GCDLAOPKRFVDHQ-UHFFFAOYSA-N 389.459 2.538 30 1 GFEF N#CCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 4533683 HWWJFXFXQAEVTB-MOPGFXCFSA-N 395.459 2.542 30 1 GFEF 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]1C[C@@H]3O 2356455142 IPSPEZXNKZLNGQ-ODKBBVSMSA-N 376.493 2.638 30 1 GFEF CCOC(=O)c1ccc2c(c1)C(=O)C=C(c1ccc([N+](=O)[O-])cc1)S2(=O)=O 27192731 WFOWPVICNVQRMY-UHFFFAOYSA-N 387.369 2.783 30 1 GFEF Cc1cc(COc2ccc(C(=O)NCCC(=O)NO)cc2)c2ccccc2n1 38465066 OLUVUMCJKSOAAV-UHFFFAOYSA-N 379.416 2.748 30 1 GFEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(S(=O)(=O)C(C)C)cc2)s1 36184980 QKRQUPPVQLAZBX-CYBMUJFWSA-N 392.502 2.994 30 1 GFEF Cc1ccnc2c1CCN[C@@]2(CC#N)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 963069332 DPCTWSIMOHPSRB-QHCPKHFHSA-N 389.308 2.992 30 1 GFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@]3(C)[C@H](OC(=O)C(C)C)[C@H]12 2356739206 JQRXEYPXPKSNEA-GCTJQDQYSA-N 378.465 2.692 30 1 GFEF Cc1ccc(S(=O)(=O)N/N=C\c2cc3c(cc2Br)OCO3)cc1 33335302 KOIOEOYEOXPWEI-IUXPMGMMSA-N 397.250 2.799 30 3 GFEF CN1CCN(c2cccc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)cc3)c2)CC1 45255137 NNZHWIRYEBBZAY-WGDLNXRISA-N 391.471 2.853 30 1 GFEF Cc1[nH]nc(NN=C(C#N)C#N)c1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O 84730403 RKGMCTSTGBZRGS-WCWDXBQESA-N 388.395 2.746 30 1 GFEF N/C(=N\C(=O)C[C@H](c1ccc(F)cc1)c1ccccn1)NCCCc1c[nH]cn1 40405618 UTJRWVBWVPCMQL-GOSISDBHSA-N 394.454 2.530 30 1 GFEF in-vitro C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=C([C@H](O)/C=C/c3ccccc3)C(=O)[C@@]21C 96903554 WOCGMCRDMSYIKW-XYFYFASDSA-N 394.467 2.835 30 1 GFEF O=C(C1CC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 95873288 LJYPVIQWWVJHAC-ZLNRFVROSA-N 378.516 2.609 30 1 GFEF CCOC(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887592 TYIPCOPPCQAYMQ-UHFFFAOYSA-N 392.242 2.671 30 1 GFEF COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]12O[C@@H]32 15219790 XBJWPHYIDCHMPQ-FWJAZRMLSA-N 393.443 2.798 30 1 GFEF endogenous,in-man CC1(C)Oc2ccc(C#N)cc2[C@@H](n2sc3cc([N+](=O)[O-])ccc3c2=O)[C@@H]1O 40913517 WOPVVDCZRMHHHV-SJORKVTESA-N 397.412 2.964 30 1 GFEF N#Cc1c(F)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O 95565050 NLQHSNYFRBZTAL-UHFFFAOYSA-N 375.762 2.865 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c(F)cn1 587896727 XKVMXMWGUJWTLI-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)c(CCO)c1 587881376 WLPURAYRAWUZBO-UHFFFAOYSA-N 392.282 2.731 30 1 GFEF CCCCNC(=O)N(O)[C@@H]1N(N/C=C2\C=CC=CC2=O)C(=S)SC1(C)C 12475185 WJBUNXUZDDXESB-GETOMWPZSA-N 396.538 2.709 30 3 GFEF C=C1CC/C=C(\COC(C)=O)C[C@@H](OC(C)=O)[C@H](C(C)C)[C@H](OC(C)=O)C1=O 169371113 XFOYHMKDRKVKPJ-VKNKPRROSA-N 394.464 2.921 30 1 GFEF N#C[C@@H](Cc1cc2cc(Br)ccc2o1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 169708954 XELBXEASMLFXQL-YYGKBEQOSA-N 388.265 2.887 30 1 GFEF CCN(CC)CCN=c1[nH]cnc2ccc(-c3cnc(OC)c(C#N)c3)cc12 1857615644 UDONGYVJMIWOES-UHFFFAOYSA-N 376.464 2.748 30 1 GFEF N#CCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 1544968 LORSXCLZHKMKKT-QUCCMNQESA-N 378.428 2.530 30 1 GFEF C=CCCCCCCCC[C@]1(O)C=CC2=[N+](CCCCN=C(N)N)CCCN21 38906575 WJJATHSUWJADEY-QFIPXVFZSA-N 390.596 2.722 30 1 GFEF biogenic C=CCc1cccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586941012 BKGDBNBCYRIWTE-UHFFFAOYSA-N 385.445 2.541 30 1 GFEF CN(N)c1ccc(C#N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879772 IOGZRZNBOGVKOQ-UHFFFAOYSA-N 387.270 2.885 30 1 GFEF N#Cc1cnc(NC(=O)N2CCCc3ccc(C=O)nc32)cc1C1=CCOCC1 1772595621 FJUAVUVONQANAW-UHFFFAOYSA-N 389.415 2.949 30 1 GFEF CC[C@H](C)C(=O)O[C@@H](C=CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356601350 TUMGOWVNVIUJQW-ZBEGNZNMSA-N 388.416 2.688 30 1 GFEF N#Cc1cncc(Oc2cc(C(=O)Nc3ccc(F)cn3)c3ncnn3c2)c1 1772648890 YBGLHLCNFQCUEF-UHFFFAOYSA-N 375.323 2.575 30 1 GFEF C=CCOC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1 13118569 ARHBDZRENFYZRK-BEFAXECRSA-N 376.405 2.648 30 3 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OCC(C)C)[C@H]12 2356380578 KUZVRJLUUMQMAV-HDZJJSNZSA-N 378.465 2.955 30 1 GFEF COc1ccccc1NC(=S)N/N=C/c1c(C)n(C)n(-c2ccccc2)c1=O 6520290 PIHNRVJHSZRWFN-FYJGNVAPSA-N 395.488 2.814 30 1 GFEF CCOC(=O)C(/C=N/c1ccc(/N=C2\NC[C@@H](C)S2)cc1)C(=O)OCC 8684213 MKQXETKEWOIERT-ZGXHQARYSA-N 377.466 2.844 30 1 GFEF CC(C)c1ccc(S(C)(=O)=O)cc1C#Cc1cc(C#N)ccc1OCC(=O)O 73196490 DFFOXGLRYOEHBS-UHFFFAOYSA-N 397.452 2.948 30 1 GFEF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCC#N 82197512 ZGDPZNAJWPVOCT-KCJOQMPTSA-N 383.492 2.601 30 1 GFEF N=C1C(=C2N=c3ccccc3=N2)C=C(C(=O)c2cccs2)NN1c1ccccc1 13125989 UCPSOMXYWRJMJC-UHFFFAOYSA-N 397.463 2.981 30 3 GFEF CCOC(=O)[C@H]1SC(N/N=C/C2=C(Cl)c3ccccc3CC2)=NC1=O 101111399 GJZWCAJPCLKEDC-FRSZACSASA-N 377.853 2.719 30 1 GFEF CC1=NNC(=O)/C1=N\Nc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1 59721876 NRHWSBXPCPIGKJ-UHFFFAOYSA-N 377.433 2.870 30 1 GFEF C=CC(C)(C)[C@H]1Nc2cc(CC=C(C)C)ccc2[C@@H]1C=C1NC(=O)C(=O)NC1=O 2356683829 DWISETBPFJDBHG-LPHOPBHVSA-N 393.487 2.942 30 1 GFEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccnc1[N+](=O)[O-] 587877651 DOHPIWNPGHURRJ-UHFFFAOYSA-N 379.203 2.589 30 1 GFEF N#Cc1cccnc1NCc1cccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1 587230293 RVQAFKNTSBQXST-UHFFFAOYSA-N 377.371 2.642 30 1 GFEF CC(C)(C)OC(=O)N1CC[C@@H]1[C@@]1(CC#N)N[C@H](C(=O)O)Cc2cc(F)ccc21 962908269 UZDRYYMXSYRFLO-YRNRMSPPSA-N 389.427 2.543 30 1 GFEF O=C[C@H](c1nc2ccccc2[nH]1)[C@@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963218041 BNGGHFJVQVKKJO-RYGJVYDSSA-N 386.411 2.734 30 1 GFEF CCCc1cc(C2=N[C@@H](C(=O)NO)CS2)cc(OC(F)(F)F)c1OC 13474966 COGYJDAPEVMXAT-SNVBAGLBSA-N 378.372 2.914 30 1 GFEF O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(Cl)c1)NO 13808313 DFPDFXUEOXPMIV-UHFFFAOYSA-N 378.772 2.788 30 1 GFEF N#Cc1ccccc1CSc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 1857601767 WIJMXMPMKCHTAI-QGZVFWFLSA-N 391.452 2.612 30 1 GFEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(=O)OC)CC4)[C@H]3C[C@@H]12 82051182 OLSICYOKLUPISR-BWZHCXAASA-N 376.497 2.685 30 1 GFEF N#CC1(n2cc([C@@H](NC(=O)c3cn4ccccc4n3)C3CCCCC3)nn2)CC1 95560344 KCYDXJYKVGLPRT-IBGZPJMESA-N 389.463 2.990 30 1 GFEF CC1=CC(=O)[C@@]2(C)[C@@H]([C@@H](O)C1)[C@@](O)(C(C)C)C[C@H]2OC(=O)c1ccc(O)cc1 2356379357 QVHLMUNIPJCKOA-ZNSCVOQBSA-N 388.460 2.611 30 1 GFEF C=CC[C@@]12C[C@H](OC)[C@@H]3O[C@@H]3[C@@]1(O)O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C 238739698 UKAITEKDMBYUMB-SXYQHQHJSA-N 376.449 2.848 30 1 GFEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(N)=O)c1 587878682 PBYRBWSLEHXUKK-UHFFFAOYSA-N 391.254 2.811 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCNC2=O 587884477 MBENUABJBJTETD-UHFFFAOYSA-N 387.266 2.990 30 1 GFEF CC(C)=CC[C@@]1(O)C(=O)C(C(=O)CC(C)C)=C(O)C2=C1O[C@@H](C(C)(C)O)C2 1857749525 ZTCHJOALAXSVPS-QVKFZJNVSA-N 378.465 2.898 30 1 GFEF CCOC(=O)[C@@H](C)SC1=NN/C(=C2/C=CC=CC2=O)N1Cc1ccccc1 104008741 QOACEQFFMMUKHX-ZFDMEJTGSA-N 383.473 2.954 30 3 GFEF COc1ccc(/C(=N\O)c2cccc(NS(=O)(=O)N3CCCC3)c2)cc1 27423770 BTMCCILGMGKULM-VHEBQXMUSA-N 375.450 2.674 30 1 GFEF C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OC(C)=O)[C@]4(C)[C@@H]3C[C@H]2O)[C@H]1O 2356496897 QZRUYZIMZLHTFV-GQYAQMSRSA-N 392.492 2.523 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)[C@H](C)CC)[C@H]12 2356717463 SFMSDEKNOAUUJO-ZKOCRMCJSA-N 378.465 2.955 30 1 GFEF O=C(O)CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 38307959 SCUBZXXAIAWFNU-DHZHZOJOSA-N 379.416 2.815 30 1 GFEF N#CCNC(=O)[C@H](CCc1c(F)cccc1F)NC(=O)OCc1ccccc1 82065607 CZIDHFKATDQHTL-SFHVURJKSA-N 387.386 2.832 30 1 GFEF COC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)nn1C 587881507 NHSKONKDORMNKT-UHFFFAOYSA-N 394.258 2.532 30 1 GFEF COC1=CC[C@@H]2C[C@H]3O[C@H](OC)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C 34405503 CZPPWWCZDGUODM-KUSLQQITSA-N 394.508 2.541 30 1 GFEF COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C#N)cc3)n[nH]2)CC1 71330579 XQGXKJCYVIVNHP-UHFFFAOYSA-N 387.443 2.919 30 1 GFEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O 95099177 GBUOICISJGZDNG-RXFYRGCNSA-N 398.521 2.886 30 1 GFEF biogenic,in-vitro COC1=CC2(C=C(OC)C1=O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587601626 UJORNAUTJVKWFL-KRWDZBQOSA-N 380.352 2.736 30 1 GFEF COc1ccc(CCNC[C@@H](O)CO/N=C2\CCCc3ccccc32)cc1OC 169326523 QRJZBUGXTGWUNK-RDWWUUERSA-N 398.503 2.954 30 1 GFEF C=C1[C@H]2CC[C@]3([C@@H]1O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@@H]6O[C@H]5N(CC)[C@@H]1[C@@]64[C@@H]3[C@H]2OC(C)=O 103546548 ZJQGYZLTPGHVJZ-SVFLKLFCSA-N 399.531 2.727 30 1 GFEF biogenic,in-vitro CCS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CCC3CCCC3)cc2)[C@@H]1CO 95898304 FMUUBOBUXMLTIS-QHAWAJNXSA-N 386.517 2.620 30 1 GFEF COc1ccc(/C=C/C(=O)c2ccc3c(c2)oc(=O)n3CN2CCOCC2)cc1 28963888 LXPQREMCGLTAIS-RUDMXATFSA-N 394.427 2.789 30 1 GFEF CCCCCCCCO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O 64373533 CBYZDFQCAFRHGO-SOXBMFEASA-N 380.481 2.924 30 1 GFEF CO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCCO)c2ccccc21 43078598 YFMWOZAADQEKGX-BSYVCWPDSA-N 378.432 2.706 30 1 GFEF N#CCNC(=O)[C@H](Cn1ccc2ccccc21)NC(=O)OCc1ccccc1 84710649 OVXJCIDEHUVKSG-SFHVURJKSA-N 376.416 2.576 30 1 GFEF CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2/N=C/c2cccs2)cc1 98083887 YIBPPJUFJJMKMO-MHWRWJLKSA-N 378.504 2.879 30 1 GFEF COc1ccc(-c2nnc(NC(=O)CCCCCC(=O)NO)s2)cc1OC 299839895 ZVIFWLSSRXIGDV-UHFFFAOYSA-N 394.453 2.617 30 1 GFEF O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1 1857567015 ZTNQUBYRJKBXSA-JAWCBCCNSA-N 381.354 2.952 30 1 GFEF O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccnc2)/C1=C(/O)c1ccccc1 104035994 YMYHXLPRNGVXEV-LAFOYAEKSA-N 388.427 2.790 30 3 GFEF O=C(/C=C/c1c(O)nc2ccccc2c1O)CC(=O)C(=O)Nc1cccc(O)c1 102941770 XIWXNBKRFZXUMO-CMDGGOBGSA-N 392.367 2.532 30 1 GFEF C/C=C/c1ccccc1[C@H]1[C@@H](CO)N(S(=O)(=O)c2cccc(F)c2)[C@H]1C#N 95668105 TUYPKGGJGYBQPE-NGWBQMLKSA-N 386.448 2.900 30 1 GFEF N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3cccnn3)cc2C#N)cc1F 473194453 HMYJHOYKUBXWQK-UHFFFAOYSA-N 395.375 2.952 30 1 GFEF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C#N)cc2[nH]1 587265988 ICPXQJCJWXQHKK-ABKXIKBNSA-N 382.336 2.785 30 1 GFEF COC(=O)c1noc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880472 NDVHXQMSMKHORI-UHFFFAOYSA-N 381.215 2.787 30 1 GFEF CC1=C(O)C(=O)[C@@H]2Oc3cc4oc(-c5ccc(O)c(O)c5)cc(=O)c4c(O)c3[C@H]12 102939837 VILOWVUOQBNWPP-YCRPNKLZSA-N 394.335 2.836 30 1 GFEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)[C@@H](C)CC)[C@@H](O)C1 2356515426 OJPQWOFYUTUPFG-VNKNLUDZSA-N 380.481 2.940 30 1 GFEF CN1CCC[C@H]1CCN1C(=O)COc2cc(/N=C(\N)c3cccs3)ccc21 142622218 MFZCZNMFRYGETK-HNNXBMFYSA-N 384.505 2.995 30 1 GFEF O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@H]3n1cc(-c2ccccn2)nn1 96934588 NNHRNBXQUONOPB-CQSZACIVSA-N 378.775 2.633 30 1 GFEF Cc1ccc(S(=O)(=O)N(Cc2ccc(C#N)cc2)[C@H](CC(C)C)C(N)=O)cc1 95556387 RGFYMTHFSNDYHE-HXUWFJFHSA-N 399.516 2.958 30 1 GFEF CCc1ncnc(N2CCC(O)(c3ccccc3)CC2)c1C#Cc1ccc(N)nc1 148898374 QHFOEXOUGXQNEY-UHFFFAOYSA-N 399.498 2.904 30 1 GFEF N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] 58541791 ZLDNAMAFOGTSSB-UHFFFAOYSA-N 383.232 2.822 30 1 GFEF C=C1C[C@@]23C[C@@]1(OC(C)=O)CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@@H]3O 2356457710 ZQHDTFNARRKDOJ-SSEHJORRSA-N 392.492 2.667 30 1 GFEF C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccccc2F)=NO3)[C@]2(C)C(=O)C=C[C@@]12O 72176643 VIYTXLMBSOGXOY-GMHQKQAGSA-N 399.418 2.537 30 1 GFEF CC(=O)O[C@@H]1[C@H]2O[C@@H](C=C2C(C)C)[C@](C)(O)CC[C@@H]2O[C@]2(C)CC[C@@H]2O[C@]21C 2356799458 UMAYMEDGUWOTGM-YRIMVJGQSA-N 394.508 2.908 30 1 GFEF CC1(C)CC(=O)C(/C=N\CCN2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1 95544233 QOGBBVXLTFMAAI-ULJHMMPZSA-N 397.519 2.645 30 1 GFEF O=C(c1ccc(C#Cc2ccc3c(c2)OCCO3)cc1)N1CCC[C@@H](CO)C1 96927974 DQQLMLYYHRYJSJ-LJQANCHMSA-N 377.440 2.702 30 1 GFEF C[C@]12CO[S@](=O)O[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2C[C@H]3C[C@]21CC[C@@]3(O)CO 653793936 MYNQMKUMLZCTAI-PYILLRGISA-N 384.538 2.727 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1O[C@@H](CO)C2 587889144 WDUFRAFDZQYJAW-QGZVFWFLSA-N 390.266 3.000 30 1 GFEF N#Cc1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1 587023428 ASGIKLAMGOQMGP-UHFFFAOYSA-N 375.417 2.919 30 1 GFEF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3ccc(C#CCO)s3)N12 962665261 LWKWYHGRWATUCR-DENIHFKCSA-N 392.480 2.828 30 1 GFEF CCC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2ccc3c(c2)OCO3)c(C(=O)OC)c1 169725538 QDSWBXIHSOWWJO-INIZCTEOSA-N 394.383 2.926 30 1 GFEF CN1CCN(C(=O)c2ccc(Nc3nnc(-c4cc(C#N)cs4)o3)cc2)CC1 1857561006 UBAZFRNWZRMPRI-UHFFFAOYSA-N 394.460 2.801 30 1 GFEF 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)C3 38318710 QWHRUYMUVUWRRJ-MWKMPQFCSA-N 376.493 2.638 30 1 GFEF biogenic,in-vitro CC(=O)O[C@H]1CCC(C)(C)[C@H]2[C@@H](O)C[C@@]34C[C@@H](C[C@H]5O[C@]53[C@]12C)[C@H](C)C4=O 238770337 VAGBMUWUKZPGAW-HKTRCHRHSA-N 376.493 2.878 30 1 GFEF CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@@]2(O)C(=O)C(C(=O)CC(C)C)=C1O 653869519 DXPAMBUYLZRLIJ-QVKFZJNVSA-N 378.465 2.898 30 1 GFEF biogenic COCCCN1C(=O)C2=C(/C(=C3\C=CC=CC3=O)NN2)[C@H]1c1cccc(Cl)c1 100549536 SHGLTAPOKJRZBN-XLEPWJDSSA-N 397.862 2.571 30 3 GFEF Cn1c2nc(=O)n(CCCCCCCCS)c(=O)c-2nc2ccc(C#N)cc21 26182374 VDZBIOOTGWTDLI-UHFFFAOYSA-N 397.504 2.737 30 1 GFEF CCOC(=O)c1ocnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888888 CNCSROUXDFACMS-UHFFFAOYSA-N 381.215 2.869 30 1 GFEF CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@H]1N/N=C1\C=CC=CC1=O 104016979 LPVZCOHOGQAPMS-LUJYGJGBSA-N 391.456 2.850 30 3 GFEF CC1=CC(=O)[C@]2(C(C)C)C(=O)C3=C([C@H]12)[C@@H](O)[C@@H]1OC(=O)[C@@]32CCCC(C)(C)[C@H]12 100775060 IEPYKUBVROCHOQ-XTWNZBOPSA-N 384.472 2.766 30 1 GFEF endogenous,in-man COc1cccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(C)=O)[C@@H](CO)N3)c1 95877844 DCJXQVJTMPEIOK-PMOQBDJRSA-N 376.456 2.791 30 1 GFEF C=CCC1=C[C@@]2(OC)C(=O)[C@@H]([C@@H]1O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 2356588976 NWXSUVZITFIXOL-HJGKCJKVSA-N 388.460 2.893 30 1 GFEF CC1=CC(=O)[C@@]2(C(C)C)C(=O)C3=C([C@H]12)[C@@H](O)[C@H]1OC(=O)[C@@]32CCCC(C)(C)[C@H]12 85845136 IEPYKUBVROCHOQ-YEYLGNITSA-N 384.472 2.766 30 1 GFEF in-man C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@@]3(C)[C@@H](OC(=O)C(C)C)[C@H]12 238754708 JQRXEYPXPKSNEA-GPCCSNCRSA-N 378.465 2.692 30 1 GFEF biogenic COC1=CC(=O)C=C(OC)C12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587601579 TYYLRYZLTFFRKJ-SFHVURJKSA-N 380.352 2.736 30 1 GFEF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccccc1OC(=O)[C@@H]2[N+](=O)[O-] 587511774 IPOXLBXQBUCYAQ-PZJWPPBQSA-N 379.368 2.990 30 1 GFEF CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@@H]1N/N=C1\C=CC=CC1=O 104016972 LPVZCOHOGQAPMS-GNFOSXPUSA-N 391.456 2.850 30 3 GFEF COC[C@@H]1CCCN1c1nccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)n1 113409551 QUIKHZOETCGRAJ-VGSWGCGISA-N 392.503 2.559 30 1 GFEF CC(=O)OC[C@]12[C@@H](CCC[C@@]13CO3)[C@@](C)(CCC1=CCOC1=O)[C@@H](C)C[C@H]2O 2356496931 SIJQPXCMIWQXTD-KEFAITNDSA-N 392.492 2.775 30 1 GFEF C=C(C(=O)OC)[C@@H]1C[C@H]2O[C@H]1C(=O)[C@H](C)CCC[C@]1(C)O[C@@H]1CC[C@@]2(C)O 2356801443 QQCAFBVCBVXNKI-IPGOWONSSA-N 380.481 2.567 30 1 GFEF N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3ccno3)CC2)cc1 72103214 GOBJAIHOZSCPMN-OAQYLSRUSA-N 387.443 2.925 30 1 GFEF CCCCCCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO 49757163 TYVAVCSSCPJBHI-KAUXGEHWSA-N 389.496 2.557 30 1 GFEF in-vivo COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1)cc(C)c(=O)n2C 1772614872 XULQOMADHZABKB-UHFFFAOYSA-N 383.429 2.528 30 1 GFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1S(=O)(=O)N(C)C 587918455 SBYYUIXBQCCGES-UHFFFAOYSA-N 393.848 2.697 30 1 GFEF N#Cc1ccc(Cn2cncc2CCN[C@H]2CCN(Cc3ccccc3)C2=O)cc1 13863852 OVIRLMBMKPLLBQ-QHCPKHFHSA-N 399.498 2.736 30 1 GFEF N#Cc1coc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1 169708480 KBYFSXJKVKUVGM-YCELRVBUSA-N 376.388 2.859 30 1 GFEF CCCCCCCCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O 58582592 CBYZDFQCAFRHGO-UFOPBENGSA-N 380.481 2.924 30 1 GFEF CC=CC1=CC2=CC(=O)[C@@](C)(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)C2=CO1 2356598536 SYFXCPIQIAFGIJ-TZIWHRDSSA-N 384.384 2.566 30 1 GFEF C=C1C2=C3C(=O)[C@H]4CC(=O)N(C[C@H]1CCC1=C2C(=C3OC(C)=O)CCO1)C[C@@H]4C 2356677459 DIZCGIXPZFGBNL-PEYYIBSZSA-N 395.455 2.822 30 1 GFEF CNC(=O)c1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cc1Cl 148709530 SLARSYPNIOMVRE-UHFFFAOYSA-N 377.835 2.842 30 1 GFEF CN(Cc1cncnc1)C[C@@H]1N[C@H](CO)[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1 95871789 QPGKHPTVJYZCLD-RBZQAINGSA-N 399.498 2.564 30 1 GFEF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cccc(C#N)c2[nH]1 587127713 ATZDMRHHZJYZGI-UHFFFAOYSA-N 386.337 2.859 30 1 GFEF C=C1NC(=O)C(C#Cc2cc(Cl)ccc2OC)=CN1Cc1nc(CC)no1 587912668 MTZWINKXRUDPSM-UHFFFAOYSA-N 384.823 2.633 30 1 GFEF CCn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1CC(=O)O 587880913 CIOFEXDTASXFJF-UHFFFAOYSA-N 394.258 2.547 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(C(=O)O)c1O 587877759 FTFZJTBQVACYLR-UHFFFAOYSA-N 379.199 2.503 30 1 GFEF CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 13531199 FGEXLQKMIJWUIY-QGZVFWFLSA-N 380.441 2.547 30 1 GFEF S=C(/N=C1/NC[C@H](CN2CCN(c3ccccc3)CC2)O1)Nc1ccccc1 1652379 PXKDGDIVNXNKHC-LJQANCHMSA-N 395.532 2.550 30 1 GFEF COc1ccc(OC)c(NC2=CC(=O)c3c(cnc4c3C(=O)CCC4)C2=O)c1 101890256 GUDIXLUZYGKWJF-UHFFFAOYSA-N 378.384 2.993 30 1 GFEF C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@]2(C)C[C@H]2C(=O)C=C(C)C(=O)[C@@H]1OC(C)=O 2356734428 NHVCNLPJSZCWRP-NIEGYXNLSA-N 386.444 2.867 30 1 GFEF COC(=O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587889371 YVHLUYAGGXMSLP-UHFFFAOYSA-N 377.227 2.885 30 1 GFEF O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=S)Nc1ccc(Cl)cc1Cl 13123339 KNGATVRWFFETQS-BQYQJAHWSA-N 385.232 2.968 30 3 GFEF Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1 13804290 PPZQAZQUPTXFIW-UHFFFAOYSA-O 396.492 2.544 30 1 GFEF CC(C)(C)CNc1c(C#N)c(C(F)F)nn1-c1ccc(S(C)(=O)=O)cn1 28563609 SPIWAGYTSCJHFA-UHFFFAOYSA-N 383.424 2.938 30 1 GFEF C=C1[C@H]2C[C@H]3C[C@H](O)C(C)=C([C@H](O)[C@@H](O)[C@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356560738 COVBUCJGIFGHQV-JVIDHVRYSA-N 378.509 2.740 30 1 GFEF N#CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 82061611 RFMMOBDSHFVSGK-IBGZPJMESA-N 376.416 2.645 30 1 GFEF COC(=O)c1nc(C)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881309 JWTUSMAZAORNGX-UHFFFAOYSA-N 392.242 2.589 30 1 GFEF COC(=O)CS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587917787 TWCNTEZDEYMJIK-UHFFFAOYSA-N 378.833 2.695 30 1 GFEF Cn1nccc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(F)cc23)CC1 1772606820 QJKOQCZUGZHHQM-UHFFFAOYSA-N 378.411 2.834 30 1 GFEF CC(C)c1cnn2c1NC(=NC1CCC(N)CC1)N[C]2NCc1ccccc1 2356814440 RWNPIXHLAMMLJN-UHFFFAOYSA-N 380.520 2.732 30 1 GFEF N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3cc[nH]n3)CC2)cc1 72100993 WLNYBPMJTVBYMQ-NRFANRHFSA-N 386.459 2.660 30 1 GFEF CC(C)(C)OC(=O)N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)NCC#N 82064428 DEDCBMJUSSVWGS-LBPRGKRZSA-N 388.251 2.775 30 1 GFEF C=C1CC[C@@H]2[C@H](COC(C)=O)[C@H](O)[C@H](O)C[C@@]2(C)[C@@H]1CC(=O)c1ccoc1 198837956 LHXIWIPXYXQBOU-QWLXMNPYSA-N 376.449 2.746 30 1 GFEF O=C(/C=C/c1cccn(CCCc2cccc(Br)c2)c1=O)NO 143990766 XRIDTPKCNIUZSS-CMDGGOBGSA-N 377.238 2.762 30 1 GFEF CC(C)C(=O)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@@]2(C)O[C@@H]12 34635722 UIKYAUSFWRLFDK-KAGYGMCKSA-N 394.379 2.903 30 1 GFEF biogenic COCCN1C(=O)[C@H]2C[C@@H](CN2Cc2ccc(C#N)cc2)Oc2ccccc21 2356461698 QEZOCHMHJWIABR-AZUAARDMSA-N 377.444 2.573 30 1 GFEF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2/C=N/NC(=N)N)c1 40953442 CTUPFXOEQQXBPN-DJKKODMXSA-N 375.410 2.580 30 1 GFEF CCc1ncnc(-c2ccc(C(=O)N(C)O)c(F)c2)c1C#Cc1ccc(N)nc1 148858598 XNROJVKOPNURFQ-UHFFFAOYSA-N 391.406 2.683 30 1 GFEF COc1ccc(CN2C[C@H](F)[C@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cn1 2356301779 DXIQEKVFAYRSOX-MAUKXSAKSA-N 381.411 2.577 30 1 GFEF C=CC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 27518433 HPYWWIDPSXNWLB-HWHTXHROSA-N 375.492 2.793 30 1 GFEF O=Cc1c[nH]c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nc12 587889507 MFCZYILKBCQBGS-UHFFFAOYSA-N 387.226 2.788 30 1 GFEF Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)s1 43070423 XPPRBNAWVFHDDY-INIZCTEOSA-N 375.881 2.999 30 1 GFEF N#CCNC(=O)[C@H](Cc1cccc(-c2cccnc2)c1)NC(=O)c1ccccc1 43019643 SICDLTCNPWGIKJ-NRFANRHFSA-N 384.439 2.729 30 1 GFEF C=CCn1c(NCCOC)nc2c(c1=O)C(C)(C)Cc1cc(C(=O)OC)ccc1-2 95602282 HSAOIPWDGYRDPZ-UHFFFAOYSA-N 397.475 2.775 30 1 GFEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)/C(C)=C/CC/C(C)=C\CC[C@@](C)(O)[C@@H](O)C[C@H]12 169370059 LOBTUTHTMBAWQV-XGMFOMOQSA-N 392.492 2.985 30 1 GFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N(C)Cc3ccncc3)n2)cc1 169706339 RNDAJKACTQWNSY-SFHVURJKSA-N 399.498 2.975 30 1 GFEF C=C1C[C@@]23C[C@@]1(OC(C)=O)CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H](O)[C@H]3O 2356457709 ZQHDTFNARRKDOJ-SHOKWQLJSA-N 392.492 2.667 30 1 GFEF COc1ccc2c(c1)[n+](=O)c(C(=O)/C=C/c1ccc(O)c(OC)c1)c(C)n2O 138255965 CFKPTTWYENJEOH-UHFFFAOYSA-O 383.380 2.720 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)C(=O)O)cc1 587884193 HXOXBGPLQRPKOD-UHFFFAOYSA-N 390.222 2.971 30 1 GFEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1NC(=O)Cn1cnnn1 587917030 XLHZAFZHFARFPZ-UHFFFAOYSA-N 385.786 2.513 30 1 GFEF COc1cc2c3c(c1)O[C@@]1(COC(CN4CCCCCC4)=CC1=O)[C@@H](C2)C3=O 587441832 HRCOVMZNOWQBKK-JTSKRJEESA-N 383.444 2.541 30 1 GFEF Cc1coc2cc3oc(=O)c(CCC(=O)N=C4N=c5ccccc5=N4)c(C)c3cc12 2356311651 AFKFNWZELUYHGB-UHFFFAOYSA-N 399.406 2.924 30 1 GFEF Cc1ccc(S(=O)(=O)/N=C(\O)[C@@]2(C)CCN2C(=O)CC2CCCCC2)nc1 61907108 JBYQVYWWEWBWOT-LJQANCHMSA-N 393.509 2.997 30 3 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(=CC)OC(C)=O)[C@@H]12 2356472629 CZGZTFUKMVHFMV-QXCFHYIPSA-N 390.432 2.510 30 1 GFEF O=C1NC(=O)[C@@](CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccccc2)S1 39141586 TXDFFYPKIIXQRK-GOSISDBHSA-N 389.429 2.721 30 1 GFEF C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(OC(F)(F)F)cc1)C(=O)O 40379669 KBMIDQAQIWEGNJ-SKDRFNHKSA-N 397.440 2.954 30 1 GFEF C[C@@H]1O[C@@H](CC(=O)O)Cc2c1c(O)c1c3c(c4n(c23)[C@H]([C@@H](C)O)CC4)C=CC1=O 3950806 AWMWNWIBOOYESP-DEKYYXRVSA-N 397.427 2.902 30 1 GFEF in-vitro C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(F)cc1 13863198 QPYADAWVHSYPCN-NSHDSACASA-N 376.344 2.662 30 1 GFEF O=C1C(=O)c2ccccc2C2=C1C[C@@H](c1cn(-c3ccc([N+](=O)[O-])cc3)nn1)O2 1857655190 AKDQCCCBHMLCLI-KRWDZBQOSA-N 388.339 2.814 30 1 GFEF C=C1[C@@H](O)C[C@H]2C(=C)[C@H](O)C[C@@H]([C@H](C)[C@H](CC=C(C)C)OC(C)=O)[C@@H](O)[C@H]12 85600622 AWSNPEHUHVSKNW-DLOOVWEMSA-N 378.509 2.762 30 1 GFEF COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]12O[C@@H]32 257618359 XBJWPHYIDCHMPQ-ZLFOXAAKSA-N 393.443 2.798 30 1 GFEF endogenous,in-man O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCC[C@@H]1C/C(=N\O)C3 113202127 KMWDWPRQBXNZJY-OWGFIJSYSA-N 385.395 2.919 30 1 GFEF Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@H]3C(=O)O)cc2)ccc1C#N 1911584925 AJUGJYIFDAVOIF-IBGZPJMESA-N 380.400 2.514 30 1 GFEF CC(C)CC(=O)O[C@H](C=CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356440950 YEXHSSJAIYSMOW-MRXNPFEDSA-N 388.416 2.688 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(F)cc1C(=O)O 587896342 QRUHDZIHSJXNLG-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF C=C(F)C[C@@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1 205347411 OLYCJZWCGNXHMV-KRWDZBQOSA-N 394.424 2.608 30 1 GFEF N#Cc1c(N)n(-c2ccccc2O)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12 3998818 WKMCBVIPSHVRSX-UHFFFAOYSA-N 391.303 2.550 30 1 GFEF CCOc1ccc2nc3c(cc2c1)CN(CCCO)/C(=N/CCOC)S3 101481649 DNLHLTHAHUZYPU-VXPUYCOJSA-N 375.494 2.926 30 3 GFEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)[C@H]3CCNC3=O)cc2)cc1 113410880 DONRUADHQWMIHD-JTSKRJEESA-N 390.483 2.668 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)[C@H](C)CC)[C@@H]12 2356717462 SFMSDEKNOAUUJO-YUOOUPPCSA-N 378.465 2.955 30 1 GFEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=N)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356819310 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378.384 2.633 30 1 GFEF Cc1cnc2nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2n1 587889439 KKNGBBAFGFTZCA-UHFFFAOYSA-N 386.242 2.745 30 1 GFEF C=C(C(=O)OCCOC(=O)C(=C)[C@@H](O)c1ccccc1)[C@@H](O)c1ccccc1 1857565283 XJKHPHMIETXAAI-WOJBJXKFSA-N 382.412 2.652 30 1 GFEF C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(C)=O)C2(C)C 1857627100 QLLYQJBDDLPYCB-PQPSXAJUSA-N 376.493 2.804 30 1 GFEF CC1=CC(=O)C=C2CC[C@H]3[C@@H]4C[C@H](C)[C@](O)(C(=O)O)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]12C 118934022 BAORHDJHXHXDAU-DVTGEIKXSA-N 392.467 2.809 30 1 GFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(CCF)CC1 218408872 IMIDLFWYPMDVTL-UHFFFAOYSA-N 388.422 2.539 30 1 GFEF C=CCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)NCC#N)cc1 82065433 PRXDIUDOOJOHQP-FQEVSTJZSA-N 393.443 2.729 30 1 GFEF C[C@H]1O[C@]23CC[C@H]([C@@H]1C=O)[C@@]2(C)C(=O)[C@@H](O)[C@H]1[C@H]3CC[C@@H]2C[C@@H](O)CC[C@]12C 255253524 OIILVUNKVDVWTI-QDDXRWBVSA-N 390.520 2.512 30 1 GFEF CCOC(=O)[C@H]([C@H]1CCC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1)[N+](=O)[O-] 587390402 PXKJWDFLIRCUNQ-UVIMBBFXSA-N 376.409 2.680 30 1 GFEF N#Cc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 13471735 BSYWTKZXPDAYGJ-UHFFFAOYSA-N 384.403 2.821 30 1 GFEF COc1cc2cc3[n+](cc2cc1OC)[C@@H](C(=O)O)Cc1cc2c(cc1-3)OCO2 1857614849 HTNMPKIFSAWPDL-MRXNPFEDSA-O 380.376 2.722 30 1 GFEF CCO[C@]12CC(=O)C(C(C)=N)=C(O)[C@@]1(C)c1c(O)c(C)c(O)c(C(C)=O)c1O2 2356334765 MTUUDJPMTRXHFA-UXHICEINSA-N 389.404 2.816 30 1 GFEF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCC#N)cc3)c(F)c2)C(=O)O1 35816473 UPUVYZZRULMXFA-SFHVURJKSA-N 396.422 2.567 30 1 GFEF COC(=O)N1CCc2cc3c(c4c5c(cc1c24)C(=O)C=C(OC)C5=O)OCO3 238785191 BDIDGPKAKZZUQM-UHFFFAOYSA-N 381.340 2.607 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(O)c(C(=O)O)c1 587885537 NHNGGCZNYXOFSI-UHFFFAOYSA-N 379.199 2.503 30 1 GFEF CN(/C(N)=N/c1cc([S@@](C)=O)ccc1Cl)c1cccc([S@@](C)=O)c1 27560016 AKPIPDYJVYYOIY-ZEQRLZLVSA-N 383.926 2.897 30 1 GFEF C=C1C[C@@H]2CN3C[C@@H](C)[C@H]4C[C@H]3[C@]2(C)C2=C(C4=O)C(C(=O)OC)=C3CCOC1=C32 2356830106 JEJFFOQDPFLEJE-GKQLGMKASA-N 393.483 2.946 30 1 GFEF C=C(C(=O)/C=C/[C@@](C)(O)COC(C)=O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299852652 VTYAVRSWNWGQOP-AIFWVNMSSA-N 376.493 2.661 30 1 GFEF N#CCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1 299840570 VKKTVTPKHMZGJQ-SFHVURJKSA-N 376.420 2.868 30 1 GFEF CCOC(=O)c1c[nH]nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890486 JFECYPUFQFOWNQ-UHFFFAOYSA-N 380.231 2.604 30 1 GFEF CC[C@@H](/C=C/C=C\C=C\C(O)=C1/C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O)CO 169336798 TVSMLVYMTMBUHC-RQYSHWAASA-N 383.444 2.501 30 1 GFEF COc1cc2cc3[n+](cc2cc1OC)[C@H](C(=O)O)Cc1cc2c(cc1-3)OCO2 1857614848 HTNMPKIFSAWPDL-INIZCTEOSA-O 380.376 2.722 30 1 GFEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2N(C)C(=O)[C@@H]1[N+](=O)[O-] 587470222 JNFODUJAUXQWAE-FPOVZHCZSA-N 396.399 2.827 30 1 GFEF C[C@@H]1O[C@]23CC[C@H]([C@@H]1C=O)[C@@]2(C)C(=O)[C@H](O)[C@H]1[C@H]3CC[C@H]2C[C@@H](O)CC[C@@]21C 2356465354 OIILVUNKVDVWTI-YYHVXLQKSA-N 390.520 2.512 30 1 GFEF CC(=O)N[C@H](C)c1nc(C=CC=CC(=O)C[C@H]2CC(=O)CC[C@@]2(C)O)cs1 2356658448 SQWIUXIQFDGCBG-IAMHBRQHSA-N 390.505 2.989 30 1 GFEF CCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC 34801797 MYFICVJSVBCBLS-MSOLQXFVSA-N 376.497 2.911 30 1 GFEF O=C[C@H](Cc1c[nH]cn1)NC[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccccc1 299854849 AMCCGTGZJQOWFV-WKDRNLAYSA-N 394.519 2.830 30 1 GFEF Cc1cc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc(C)c1C 14949116 OZXOKRAILMZDOL-HNNXBMFYSA-N 391.445 2.725 30 1 GFEF COc1ccc(Cl)c2sc(NC(=O)c3csc(N=C(N)N)n3)nc12 29570478 QHPBQFZDPXBAIV-UHFFFAOYSA-N 382.858 2.572 30 1 GFEF COc1ccc(/C=C/C(=O)c2c(O)c(OC)c(OC)c(OC)c2OC)cc1N 40933961 TYQVEAJROUHMRD-SOFGYWHQSA-N 389.404 2.914 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CCNC2=O 587888405 LZHQYUKSHJECOA-UHFFFAOYSA-N 387.266 2.990 30 1 GFEF CC1(C)OCCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C1=O 1772598650 SAKNYPNGZWVPOL-UHFFFAOYSA-N 396.838 2.645 30 1 GFEF O=C(NO)c1cc2c(cc1F)CC[C@H](Nc1nccc(-c3cccnc3)n1)C2 113851074 BMZMZALNXPNBIV-HNNXBMFYSA-N 379.395 2.766 30 1 GFEF CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCC2)CC1)C(=O)NC1(C#N)CC1 113632989 SNHOBOKULKSZIU-AWEZNQCLSA-N 382.455 2.938 30 1 GFEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@](O)(COC(C)=O)[C@@H](O)C[C@@H]12 2356480416 CDXVBNORRKJMSI-IIZPIQPGSA-N 392.492 2.986 30 1 GFEF CC(=O)OC[C@]12[C@@H](CCC[C@]13CO3)[C@@](C)(CCC1=CCOC1=O)[C@@H](C)C[C@H]2O 2356496933 SIJQPXCMIWQXTD-YSWGJGOXSA-N 392.492 2.775 30 1 GFEF CC1(C)Oc2ccc(C#N)cc2[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H]1O 40846693 QISJFDJBGICRGI-SJORKVTESA-N 392.864 2.763 30 1 GFEF N#CCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 82061613 RFMMOBDSHFVSGK-LJQANCHMSA-N 376.416 2.645 30 1 GFEF N#Cc1ccc(CNC(=O)c2ccc(Cl)cc2OCC(=O)O)cc1[N+](=O)[O-] 95920678 VTRDVRBVJGKWET-UHFFFAOYSA-N 389.751 2.513 30 1 GFEF in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(Cl)ncnn12 587890732 SNUCMHGIQPSXCX-UHFFFAOYSA-N 394.649 2.795 30 1 GFEF CCN(CCNC(=O)[C@H]1C=C(OC)C(=O)C[C@@H](c2ccccc2)[C@@H]1C)C(C)=O 66167273 QKFJFLYVTQLJGA-IPELMVKDSA-N 386.492 2.510 30 1 GFEF O=S(=O)(/N=C(\O)Nc1ccccc1)c1ccc(OCCN2CCCC2)cc1 84632290 WQLJPBOPKZHAAJ-UHFFFAOYSA-N 389.477 2.876 30 1 GFEF C#CCCC(=O)Nc1ccc2c(Cl)c(OCCSC(=N)N)oc(=O)c2c1 84712793 AUVGJQVIHWBOAG-UHFFFAOYSA-N 393.852 2.804 30 1 GFEF N#Cc1cc([C@@H]2CNCCO2)ccc1NC(=O)c1ccn(-c2ccc(F)cc2)n1 149914827 WSLLYGXCNYEFLW-FQEVSTJZSA-N 391.406 2.796 30 1 GFEF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@H]1C(=O)CO 253617816 VWVSBHGCDBMOOT-JKOSVWPSSA-N 376.468 2.781 30 3 GFEF in-vitro COC(=O)c1ccccc1[C@@H]1c2ccc(O)c(O)c2OC2=C(O)C(=O)C=C[C@H]21 100460607 KECRNAPFYLVIQS-LRDDRELGSA-N 380.352 2.933 30 1 GFEF C=C1C(=O)C[C@@H]2C(=C)C(=O)O[C@@H]2C=C(COC(=O)[C@H](C)CC)CC[C@H]1OC 2356569476 MOOAAMZCSPTBDJ-BYIJLXJXSA-N 376.449 2.924 30 1 GFEF CC(=O)OC[C@]12C(=O)C=C(C)[C@](C)(CCc3ccoc3)[C@@H]1[C@H](O)CC[C@@]21CO1 2356671663 GYHZFNZXWDGMAW-KHSAKVFQSA-N 388.460 2.837 30 1 GFEF C#CCNC(=O)C1CC2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587331658 BOZBIUITISJHCK-CKJNBZMOSA-N 379.387 2.788 30 1 GFEF CNC(=O)c1cccc(N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880151 SCEJEQUOUZILID-UHFFFAOYSA-N 390.270 2.646 30 1 GFEF CO[C@@H]1[C@H](OC(=O)C=C[C@@H]2O[C@@H]2C)CC[C@]2(CO2)[C@@H]1[C@]1(C)O[C@H]1CC=C(C)C 2356335313 XRHQZHUELPPLQD-CVQDTJTRSA-N 392.492 2.950 30 1 GFEF CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@H](CC[C@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@@H]42)C1(C)C 2356735451 ALMOXQTUVRCETM-DLQFIIIBSA-N 390.476 2.525 30 1 GFEF CC1=C2OCCCCN3C(=O)[C@@](O)(c4cc(Cl)ccc43)[C@@]2(C)SC1=O 71330786 XEZYYNOAIGHWSB-ROUUACIJSA-N 379.865 2.991 30 1 GFEF O=C(O)COc1ccc(Cl)cc1C#Cc1ccc2c(c1)S(=O)(=O)CC2 73195568 ULVBQEKVYOXGIK-UHFFFAOYSA-N 376.817 2.533 30 1 GFEF O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCOCC2)c1)NO 38558373 PRFVRQDWLLQIJO-CMDGGOBGSA-N 392.459 2.554 30 1 GFEF C[C@H](C(=O)O)n1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890888 YNPOZJLBFJTXRJ-LLVKDONJSA-N 380.231 2.546 30 1 GFEF Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1 13804279 XLMILBGZNVESGF-UHFFFAOYSA-O 396.492 2.544 30 1 GFEF 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169716736 FJRGCWCACGLVPB-AFUMVMLFSA-N 388.512 2.666 30 1 GFEF C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356317280 CSYAJIPJLFSCNO-YQVWRLOYSA-N 393.453 2.711 30 1 GFEF CC[C@@H](/C=C/C=C/C=C/C(O)=C1\C(=O)N[C@H](Cc2ccc(O)cc2)C1=O)CO 102809579 TVSMLVYMTMBUHC-QAJWKDMTSA-N 383.444 2.501 30 1 GFEF COC1=CC(=O)c2c(cc(C/C=C/CO)c([C@@H](O)c3ccccc3)c2OC)C1=O 28342120 WMAFJLWDYGVMCK-BXKJMJEDSA-N 394.423 2.777 30 1 GFEF C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1 27557431 HTDSHOQTFKCYRQ-LLVKDONJSA-N 376.344 2.662 30 1 GFEF CC(C)(C)C(=O)OCO[P@@](=O)(NCc1ccccc1)[C@@H]1CCCN(O)C1=O 1911572367 ZRGOVAHUIMPWHY-YVORESIASA-N 398.396 2.913 30 1 GFEF COc1cc(C(=O)O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890162 SNLAUSLVMTVHRL-UHFFFAOYSA-N 393.226 2.806 30 1 GFEF C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC(C)=O)C[C@@H]12 2356617692 NIHMDFVWEAVUQZ-SCDVFPCQSA-N 396.524 2.954 30 1 GFEF C/C(=N\N=C1\N=C2N=c3ccccc3=N[C@H]2S1)c1nc(-c2ccccc2)[nH]c1C 71418523 BECQWTSXACRHBE-LBTYRSGZSA-N 399.483 2.890 30 1 GFEF CC1CCN(C(=O)c2cnc(N3CCOCC3)nc2-c2ccc(C#N)cc2)CC1 82158701 XGGGFKASJGDQDA-UHFFFAOYSA-N 391.475 2.724 30 1 GFEF COc1cc(C#N)c(OC)n1-c1nc(S)ncc1C(=O)Nc1cccc(F)c1 587945962 QGQNDNQXFMBQNZ-UHFFFAOYSA-N 399.407 2.836 30 1 GFEF C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])Sc1ccccc1[N+](=O)[O-] 13863205 KXABMRVHZONRQF-NSHDSACASA-N 392.393 2.906 30 1 GFEF N#CC1(COc2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)CC1 206093271 JDSZTRCDPOEGNH-UHFFFAOYSA-N 381.417 2.508 30 1 GFEF C[C@H]1O[C@H]2CC(=O)O[C@@H]2c2c1c(O)c1c3c(c4n(c23)[C@@H]([C@@H](C)O)CC4)C=CC1=O 580085 GROPDRMIDADBEP-LAQWZULHSA-N 395.411 2.872 30 1 GFEF in-vitro COc1cncc(-c2ccnc(N[C@@H]3CCc4ccc(C(=O)NO)cc4C3)n2)c1 113843021 ZBSXPYYLSDDHAI-QGZVFWFLSA-N 391.431 2.636 30 1 GFEF C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(N2CC[C@@H](O)C2)c(C#N)c1 199270756 JURDHNCJQFQYLZ-MAUKXSAKSA-N 386.496 2.575 30 3 GFEF CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)NO 473168855 LQUXBXUCIVSHCG-UGSOOPFHSA-N 392.477 2.561 30 1 GFEF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C#N)cc2[nH]1 587266006 ICPXQJCJWXQHKK-JDNHERCYSA-N 382.336 2.785 30 1 GFEF C=C1C[C@H]2O[C@H]3[C@H]4[C@H](CC[C@@](C)(OC(C)=O)[C@H]42)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O 169371364 QODOELUKAUITNQ-ZMJSRCGFSA-N 392.492 2.771 30 1 GFEF C#CCCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 169723474 CIBVQMZSSNMZKH-AEFFLSMTSA-N 384.388 2.783 30 1 GFEF COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC 100455260 OTCRBTIIFWIXFQ-WOOAAIBNSA-N 397.427 2.772 30 1 GFEF C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](C(C)C)C1 61944736 ZANMSWMZLXXXCT-QGZVFWFLSA-N 399.354 2.554 30 3 GFEF CCCN(CCO)Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12 136843057 RRVJMQQNYIECNQ-CMDGGOBGSA-N 394.475 2.724 30 1 GFEF COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(C)=O)[C@H](CO)N3C)cc1 95878373 SSLZPHQIERIPTB-OYDLWJJNSA-N 390.483 2.815 30 1 GFEF Cc1nn(CCCO)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879193 LYOAMZULWCGSKH-UHFFFAOYSA-N 394.302 2.900 30 1 GFEF C=C1C(=O)[C@@]23[C@H]4CC[C@@H]1[C@H]2OC(C)(C)O[C@@]31OC[C@]42C=CCC(C)(C)[C@H]2[C@@H]1O 1772571065 XUMMPXIDBLRIJP-HYGNUVCYSA-N 386.488 2.979 30 1 GFEF COc1ccc(-c2nc3c(N)nc(C#CC4(O)CCCCC4)nc3n2C)cc1F 13861458 YLWCPCUSGHFODT-UHFFFAOYSA-N 395.438 2.807 30 1 GFEF CC(=O)C[C@H](C)C(=O)C1=C(O)[C@]2(C[C@@H](C)C(C)=C[C@@H]2C=CC(=O)O)OC1=O 2356334572 JOZRZQMZAIQZPI-ZPROISHUSA-N 376.405 2.522 30 1 GFEF C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc5c(cc4[C@]2(O)C3=O)OCO5)O1 59729329 ZHVWUSXXZNSTGY-WQFQCULDSA-N 394.379 2.519 30 1 GFEF biogenic CC(=O)C1=C2C=C3C=C(C=CC(C)=C[C@H](C)CCO)OC=C3[C@H](O)[C@@]2(C)OC1=O 2356493924 KRCVYHUEUHHWKT-ZGFCVWDJSA-N 398.455 2.807 30 1 GFEF CCCC/N=C(\O)c1c[nH]c2ccc(S(=O)(=O)N(CC)CC)cc2c1=O 34861239 SCKINRJJMFKGMQ-UHFFFAOYSA-N 379.482 2.663 30 1 GFEF CN(c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1)S(C)(=O)=O 73163016 PKJHLDKGOJUKNV-UHFFFAOYSA-N 393.848 2.599 30 1 GFEF C[C@@](CCc1ccc(-c2ccc(F)cc2)c(F)c1)(C(=O)NO)S(C)(=O)=O 145268457 OPUDOLLQEUKKSF-GOSISDBHSA-N 383.416 2.873 30 1 GFEF COC(=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 299804593 HVIYCLWOIFNFBF-CSLLJKDUSA-N 392.467 2.507 30 1 GFEF C#Cc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1 299852561 URCQWWILEOHAJO-SJLPKXTDSA-N 387.443 2.716 30 1 GFEF NC(=O)Cc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879379 CGFPCCSNQWCKOE-UHFFFAOYSA-N 375.255 2.732 30 1 GFEF C[C@@H](C#N)c1cccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587188360 QPBFMKXTGZAXRC-AWEZNQCLSA-N 396.472 2.878 30 1 GFEF CC#Cc1ccc2c(c1)[C@]1(NC(=N)N(C)C1=O)C1(CCc3ccccc3CC1)O2 1772576399 SCOAXRZQGKIKMZ-XMMPIXPASA-N 385.467 2.960 30 1 GFEF CCCCOCCOCCOC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O 5783956 GTCKHPLZKRTXDG-UHFFFAOYSA-N 384.812 2.777 30 1 GFEF N#Cc1ccc(-n2c(O)c3[nH][nH]c(C(=O)c4ccc5ccccc5n4)c-3c2=O)cc1 169688082 XLCUGCKMUQXWFT-UHFFFAOYSA-N 395.378 2.955 30 1 GFEF CCC[C@@H]1OC(C(=O)NCCCN(C)C)=CC2=C1C(=O)c1ccccc1C2=O 29344546 BKAGIQWHAGEBHX-KRWDZBQOSA-N 382.460 2.513 30 1 GFEF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](C(C)=NO)C2 2356508170 CQOIYSJAHABQEV-LLGZQOTFSA-N 396.487 2.766 30 1 GFEF COc1cc(C=CCO)cc(-c2c(OC)cc([C@@H](O)[C@H]3CO3)cc2OC)c1O 2356679390 RVUMFJDIVFCDEA-UYAOXDASSA-N 388.416 2.523 30 1 GFEF CC(C)Oc1cc2c(ccc(=O)n2C)cc1NS(=O)(=O)c1ccc(C#N)cc1 1772644567 VEDQFFLLEHNIDG-UHFFFAOYSA-N 397.456 2.998 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)C[C@](C)(O)CC)C(C)=CCC[C@@]1(C)O[C@H]21 2356423095 NXPRFOOHJTWPQI-PEOYNUHJSA-N 378.465 2.835 30 1 GFEF CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@H]1c1ccncc1 72123548 XOQFDDKNZFBJGN-INIZCTEOSA-N 391.884 2.822 30 1 GFEF CC1(C)OC(c2ccc(S(N)(=O)=O)c(F)c2)=C(c2ccc(F)c(F)c2)C1=O 35878650 NDFCWCKHMOOJMP-UHFFFAOYSA-N 397.374 2.998 30 1 GFEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)/C(C)=C/CC/C(C)=C/CC[C@](C)(O)[C@H](O)C[C@H]12 238733676 LOBTUTHTMBAWQV-WHGUNTRQSA-N 392.492 2.985 30 1 GFEF Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2(C#N)CC2)c1 96272378 NGSUGGPEIWGUBD-ZDUSSCGKSA-N 396.476 2.550 30 1 GFEF C[C@H](c1ccc(F)cc1)[C@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 253694617 XXIGJGUCZPOAQV-OCBCSQNSSA-N 391.464 2.993 30 1 GFEF C=CC[N@@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 253687048 HPYWWIDPSXNWLB-MWEILKSESA-N 375.492 2.793 30 1 GFEF C=CCC1=C[C@]2(OC)[C@@H](O)[C@H](C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 2356746337 OXBOQKXJZRJDAW-JEQRVSBKSA-N 388.460 2.893 30 1 GFEF CCOC(=O)CCCC/C=C/C[C@H]1O[C@]1(C)[C@@H]1[C@]2(CO)CCC(=O)[C@]12OC 35049779 RFFMPONFDJMPBV-OKKFGMNWSA-N 380.481 2.570 30 1 GFEF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2nc(C#N)c(C#N)nc2[nH]1 587113188 OZUAQFNKLXINFU-QGZVFWFLSA-N 399.336 2.515 30 1 GFEF Cc1ccccc1-n1c(O)c(/C=N\[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 1779698338 WHKWVYFQNHIQLN-SRMCNWIXSA-N 396.468 2.611 30 1 GFEF N#CC(C#N)=c1ccc(=C2N3CCC[C@H]3CN2C23CC4CC(CC(C4)C2)C3)cc1 5884597 PGZLWTUVUSVNGX-HBRISMIWSA-N 384.527 2.699 30 1 GFEF COc1cc(C(=O)/N=C2\N[C@@]3(CCCCO3)CCS2)cc(OC)c1OC 169316224 XBCKPUJEVOVQSU-GOSISDBHSA-N 380.466 2.832 30 1 GFEF Cc1cc(NC(=O)Cn2nnc(-c3cccc(C#N)c3)n2)n(C2CCCCC2)n1 1857589922 MQRZGOHLKSFXAK-UHFFFAOYSA-N 390.451 2.861 30 1 GFEF Cc1cc(=O)n2c3ccccc3n(C[C@H](O)N3CCC(C)(C)CC3)c2c1C#N 66258512 OMWJEIVYQYDHCY-FQEVSTJZSA-N 378.476 2.875 30 1 GFEF C=CCCCCC[C@H](C=CC#CC#CCCC)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 2356674257 AXNKBWZRPXYTLW-ZGRTYHRDSA-N 390.520 2.699 30 1 GFEF N#C[C@@H]1c2ccccc2-n2nncc2CN1S(=O)(=O)c1ccc(Cl)cc1 61942516 CWXJQHPQEFGZMN-QGZVFWFLSA-N 385.836 2.690 30 3 GFEF N#Cc1ccc(C(=O)Nc2ccc(Cl)c([C@]3(CF)N=C(N)O[C@H]4C[C@H]43)c2)nc1 226081032 ZWERIHPDBHICGA-AZOIQLNYSA-N 399.813 2.757 30 1 GFEF COC1=CC(=O)C=C(OC)C12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587601577 TYYLRYZLTFFRKJ-GOSISDBHSA-N 380.352 2.736 30 1 GFEF NCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCN)cc2)cc1 1857536214 YIIXXIMDDGLPKQ-FACPPWRESA-N 394.471 2.617 30 1 GFEF COC1=CC(=O)/C(=C2\N=C(N)NC(C(F)(F)F)=C2c2ccccc2OC)C=C1 104007066 JRYQXJFJUONZMU-WJDWOHSUSA-N 391.349 2.810 30 3 GFEF C=C1C(=O)C[C@@H]2C(=C)C(=O)O[C@H]2C=C(COC(=O)CC(C)C)CC[C@@H]1OC 2356477266 YYNHEPWGKCPFEP-NEWSRXKRSA-N 376.449 2.924 30 1 GFEF C=CCOC(=O)N1CCN(c2ccc([C@@H]3CC(C(=O)OCC)=NO3)cc2)CC1 40408233 YXGWMNDKNFBAIA-SFHVURJKSA-N 387.436 2.512 30 1 GFEF C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(C)=O)C2(C)C 299852328 QLLYQJBDDLPYCB-VCZJDAANSA-N 376.493 2.804 30 1 GFEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn(C)c(=O)c1C#N 587890902 FXUYTWQLHYYTQQ-UHFFFAOYSA-N 388.254 2.583 30 1 GFEF CC(C)c1cccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)c1 26670477 UNRKIQWROXEVEE-OAHLLOKOSA-N 377.418 2.533 30 1 GFEF C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccsc1-n1nccn1 96167286 CFLCOSGEEDANMY-UKRRQHHQSA-N 394.460 2.668 30 1 GFEF COc1cccc2c3c(cnc12)CCN[C@@]31CCC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4O[C@@H]43)[C@H]21 963052968 HTYKAQKPNLLVCG-NTBHGTIOSA-N 376.456 2.597 30 1 GFEF O=C(NO)[C@H]1CCCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 13579370 XBJDUGZISLIDRA-QGZVFWFLSA-N 394.880 2.807 30 1 GFEF C/C(=N\N=C(N)N)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13757549 RSVKUSZQRGINEO-YRTBPARRSA-N 390.572 2.770 30 1 GFEF Oc1ccc([C@H]2C/C(=N\NC(=S)N3CCOCC3)c3ccc(O)cc3O2)cc1 64251793 LIKCDJXTVSHTFH-DTBMRADHSA-N 399.472 2.532 30 1 GFEF N#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccc(F)cc1 299828085 GVLMKEXABAXFSB-UHFFFAOYSA-N 399.432 2.807 30 1 GFEF CCOC(=O)c1nn(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c(OCC)c1C#N 587874920 JZJWRQBWHONKOO-UHFFFAOYSA-N 392.755 2.580 30 1 GFEF CC(C)=C(CO)C[C@@]12O[C@@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O 2356359399 JWWZUIVPHDJTGK-FCHUYYIVSA-N 384.428 2.778 30 1 GFEF CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(C(F)(F)F)c(NC)n1 103179988 YRMRQEKBNLRBQZ-MFKUBSTISA-N 396.369 2.818 30 1 GFEF COc1ccc(-c2ccc(S(=O)(=O)[C@H]3CCCCN(O)C3=O)cc2)cc1 29129736 NUHXWSDHKIQRIT-SFHVURJKSA-N 375.446 2.906 30 1 GFEF C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@H](C(C)C)C(=O)N3[C@H]1N(C(C)=O)c1ccccc12 2356589402 XDYGPCTYGCERFA-PGCKSFNISA-N 395.503 2.585 30 1 GFEF CC(C=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O)=C[C@H](CO)[C@H](C)O 2356720429 ZYUMDIZFBOZASO-DZGCQCFKSA-N 385.416 2.540 30 1 GFEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)F)nc2)n1 221849716 JYYNUEGVWIPOJM-WKPIXPDZSA-N 390.394 2.674 30 1 GFEF C=CC[C@]12C=C(OC)C(=O)O[C@](OC)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2O 254045368 IUHQIKDZBFIBHL-TXSLHZNYSA-N 388.416 2.502 30 3 GFEF C/C(=N\NC(=S)NNC(=S)Nc1cccc(Cl)c1)c1ccccn1 13650669 DKEXNTQPKKSBOD-VXLYETTFSA-N 378.914 2.825 30 1 GFEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](OC(C)=O)C1=CCOC1=O 28956248 QDNMNVUJPPBHBI-BHNQRHOYSA-N 392.492 2.533 30 1 GFEF CC(=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 141790804 FAOZLTXFLGPHNG-PCJQLFBKSA-N 376.468 2.923 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C(/Br)CO 587874764 GBFRUGOKINQRHJ-QDEBKDIKSA-N 377.065 2.927 30 1 GFEF C=CCN1C(=O)S[C@H](Cc2nc3c(C)c(Br)cnc3[nH]2)C1=O 587039022 OIFSZMVRONYOMX-SECBINFHSA-N 381.255 2.821 30 1 GFEF CC(C)=CC[C@@H](O[C@@H](O)CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356560605 XHHVBCRPHZNNCL-IAGOWNOFSA-N 390.432 2.624 30 1 GFEF CC(C=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O)=C[C@H](CO)[C@@H](C)O 2356720431 ZYUMDIZFBOZASO-UKRRQHHQSA-N 385.416 2.540 30 1 GFEF COC[C@@H](O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356414676 NFALXEQTFWVCDH-GYYILQCISA-N 392.536 2.738 30 1 GFEF Cc1noc(C)c1CSCC(=O)OCc1nc2ccccc2c(=O)n1CC#N 3452530 WASAVKZVMDGIRK-UHFFFAOYSA-N 398.444 2.502 30 3 GFEF N#Cc1nc(NCc2cccc(-c3cccnc3)c2)c2ncn(CCCO)c2n1 40973346 CTXFBWQMUWDDIK-UHFFFAOYSA-N 385.431 2.754 30 1 GFEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cncc1C(N)=O 587889193 WHYOUQWOOBMCIX-UHFFFAOYSA-N 376.243 2.506 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)CO)cc1 587885178 XKWAECCEABKLJE-GOSISDBHSA-N 378.255 2.730 30 1 GFEF COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]12O[C@H]32 15219787 XBJWPHYIDCHMPQ-RZJBWQBDSA-N 393.443 2.798 30 1 GFEF endogenous,in-man C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(=CC)OC(C)=O)[C@H]12 2356472626 CZGZTFUKMVHFMV-LULLPPNCSA-N 390.432 2.510 30 1 GFEF CC(=O)OCC(=CC(=O)O)C[C@@H]1[C@H](O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]21 2356562763 CSGYUQKSGDNUQY-MYGOWBKQSA-N 390.476 2.899 30 1 GFEF N[C@H](C(=O)O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882685 JOCIQNXTZZMMSR-SFHVURJKSA-N 391.254 2.788 30 1 GFEF Cc1nc(N)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880962 DDVXVLXUDUGYFQ-UHFFFAOYSA-N 393.230 2.898 30 1 GFEF COC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(OC)=CC1=O 587810589 LFKQZGOBQVKIGG-XYZCENFISA-N 382.229 2.961 30 1 GFEF COC(=O)C(=NNc1ccccc1OC)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587391176 SQQONQUGRMTTFY-NRFANRHFSA-N 397.431 2.951 30 1 GFEF C=CCOC(=O)C1=C(C)Nc2c(c(O)nc(=O)n2CC)[C@@H]1c1ccc(C)cc1 1772658168 WWSMMSQOAGMCFL-MRXNPFEDSA-N 381.432 2.838 30 1 GFEF C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2C#N)cc1)C(F)(F)F 13760142 FPLQCWXALURBDJ-MRXNPFEDSA-N 398.362 2.643 30 1 GFEF CCOC(=O)c1cc([C@@H]2CCN(c3ccccc3)C2=O)c(C(=O)/C=C(/C)N)[nH]1 17729825 HTWUULMENCKCIQ-HVCHUGMYSA-N 381.432 2.757 30 1 GFEF CNC1=CC(=O)c2c(cc3c(c2O)[C@H](CCC(C)C)O[C@H](CC(=O)O)C3)C1=O 156345554 YZPYNXBZDGBRSG-LRDDRELGSA-N 387.432 2.768 30 1 GFEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C(C)=CCC=C(C)[C@@H](O)C[C@H]2OC(C)=O 2356487372 XXUJTWRIQFZTRB-UERWRGBPSA-N 392.492 2.985 30 1 GFEF C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)=C[C@]2(C)[C@@]1(O)C(=O)CO 118934031 MVDXDDKKTDRSCE-RLMYIHAOSA-N 390.451 2.587 30 1 GFEF N#Cc1nc2nc([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2nc1C#N 587167425 MZBXWFBFJCDLMV-AWEZNQCLSA-N 376.355 2.604 30 1 GFEF CCO[C@@]12CC(=O)C(C(C)=N)=C(O)[C@@]1(C)c1c(O)c(C)c(O)c(C(C)=O)c1O2 2356334767 MTUUDJPMTRXHFA-WOJBJXKFSA-N 389.404 2.816 30 1 GFEF C[C@H](CCc1cc(C(=O)O)cc2c1OC(C)(C)[C@@H](O)C2)C(=O)C=CC(C)(C)O 2356440810 QZXXPHOCAQMZNS-ACJLOTCBSA-N 390.476 2.924 30 1 GFEF CCC[C@H]1OC(C(=O)NCCCN(C)C)=CC2=C1C(=O)c1ccccc1C2=O 29344550 BKAGIQWHAGEBHX-QGZVFWFLSA-N 382.460 2.513 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@](C)(O)CCC=C(C)CCC=C(C)[C@H]2OC(C)=O 2356482408 LOBTUTHTMBAWQV-AIYVTKCESA-N 392.492 2.985 30 1 GFEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]1(C)[C@H](C[C@H]3O)[C@@](C)(C(=O)O)CC[C@H]1OC(C)=O 2356521482 ZTVNRCQJNOFPGA-WUDZGKMJSA-N 390.476 2.732 30 1 GFEF CC=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 2356645061 DJGUIUUEMVFWLL-RFRBADJBSA-N 394.508 2.536 30 1 GFEF CCCCCCCCc1ccc(CC[C@@](N)(CO)CO[P+](O)(O)O)cc1 138186838 CGCGFGUOJDITDE-LJQANCHMSA-N 388.465 2.883 30 1 GFEF in-vivo N#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CC[C@H](F)C=C4)C(=O)[C@H]3[C@@H]3CCCN32)cc1 96940508 KDKOOXOHUKIJGS-SYAJIYQZSA-N 391.446 2.903 30 1 GFEF COc1cn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2cn1 587890399 FIZTXXOIMFSBTL-UHFFFAOYSA-N 389.242 2.755 30 1 GFEF CC(C)(C)OC(=O)N1C[C@](C)(C=O)c2ccccc2[C@@]12c1ncccc1C[C@@H]2N 963290152 USQWLTVMNQBRSC-CDNPAEQRSA-N 393.487 2.916 30 1 GFEF O=C(NCc1ccc(F)cc1)[C@@H]1C(=O)N(O)C(=O)c2cc(C(F)(F)F)ccc21 169349234 KUJQXKRJIMBEPJ-CQSZACIVSA-N 396.296 2.616 30 1 GFEF CC(C)OC(=O)CSC1=NNC(=C2C=CC(=O)C=C2)N1Cc1ccccc1 104024694 BLXIDQUEHZMPBB-UHFFFAOYSA-N 383.473 2.954 30 3 GFEF C=C(COC(C)=O)[C@@H]1CC[C@@H](C)[C@H]2CC(=O)C(COC(C)=O)=C2[C@@H]1OC(C)=O 238750000 MVCQHQNHSXASLM-FUNWLXMRSA-N 392.448 2.532 30 1 GFEF CC1(C)OC(c2ccc(S(N)(=O)=O)c(F)c2)=C(c2cc(F)cc(F)c2)C1=O 13559407 NNYHVPCOAIUGBT-UHFFFAOYSA-N 397.374 2.998 30 1 GFEF CC(=O)O[C@@H]1C=C[C@H](O)[C@H]2C(=O)C=CC3(Oc4cccc5cccc(c45)O3)[C@@H]21 13433751 AALXDTGORXRTKX-FCEUTRGCSA-N 378.380 2.541 30 1 GFEF biogenic CCCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1 95555111 NKKVGMALGGLPHE-UHFFFAOYSA-N 384.402 2.625 30 1 GFEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2N(C)C(=O)[C@H]1[N+](=O)[O-] 587470221 JNFODUJAUXQWAE-CTNGQTDRSA-N 396.399 2.827 30 1 GFEF Cc1nc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587881280 JRTNSQWMURWXIL-UHFFFAOYSA-N 393.226 2.811 30 1 GFEF O=C1C(O)=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)c2ccccc21 1857583921 ABQYVCSGTGHHMG-UHFFFAOYSA-N 379.372 2.566 30 1 GFEF C=C[C@]1(C)C[C@H](OC(=O)C(=CC)OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2C[C@@H](C)C1=O 2356528887 MIXCPNGCQCTNLD-BLHLDGPGSA-N 390.432 2.654 30 1 GFEF N#Cc1ccc(S(=O)(=O)c2cnc3c(F)cccc3c2N2CCOCC2)cc1 1772650866 JGXJFVLNFKQRHU-UHFFFAOYSA-N 397.431 2.915 30 1 GFEF C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(CC(C)=O)=C2[C@H]1OC(C)=O 2356408545 IOQQTTLXCIGHQO-GZWQZJJLSA-N 376.449 2.948 30 1 GFEF CN(C)[C]1C=CC(c2noc([C@@H]3CCCN3Cc3cccc(C#N)c3)n2)=CN1 2356359290 HRFOFONJTZOVON-SFHVURJKSA-N 375.456 2.830 30 1 GFEF C=CCn1c(O)cc(=O)nc1SCC(=O)Nc1ccc(Br)cc1 103717086 KEBQKBKJRPEJKR-UHFFFAOYSA-N 396.266 2.628 30 3 GFEF COC(=O)[C@@H](N[C@H](C#N)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C 29307241 VFUYAYHJPWFBBZ-KSZLIROESA-N 389.496 2.802 30 1 GFEF CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)C1CCCCC1)C(C)(C)C 28768333 HCAGVHGQPPXQPY-IXDOHACOSA-N 397.560 2.628 30 1 GFEF CCOC(=O)c1nn(-c2ncc(C)cc2Br)c(OCC)c1C#N 587876673 SYEZEOUHBLCHEN-UHFFFAOYSA-N 379.214 2.785 30 1 GFEF CCN(CC)C1=CC(=O)/C(=C/NN2CCN(Cc3ccc(C)cc3)CC2)C=C1 13130478 MYJIIDHWKWMYEF-HEHNFIMWSA-N 380.536 2.866 30 3 GFEF O=c1c2c3c(sc2ncn1C/C(O)=N/C/C(O)=N/c1ccccn1)CCCC3 20757174 YTNCRXLHZKJMOA-UHFFFAOYSA-N 397.460 2.977 30 1 GFEF CC(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCCC[C@]12OCCO 26938097 VNLYTSDSKZOHNF-HQRQUAHJSA-N 390.524 2.575 30 1 GFEF CCC#CCOC(=O)[C@H](C)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82083650 JLLKTNIUEZPCRD-LBPRGKRZSA-N 387.417 2.793 30 1 GFEF COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1n[nH]c3ccccc13)C2=O 95562006 HZMQZYRYZGLOKJ-NDENLUEZSA-N 390.443 2.593 30 1 GFEF in-vitro O=C(Nc1ccc(S(=O)(=O)O)cc1)[C@@H](CS)Cc1ccc([N+](=O)[O-])cc1 13449818 DIRDRJHXQCYFCX-GFCCVEGCSA-N 396.446 2.569 30 1 GFEF C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\CC[C@](O)(COC(C)=O)[C@@H](O)C[C@H]12 169298778 CDXVBNORRKJMSI-GMIMFORYSA-N 392.492 2.986 30 1 GFEF COc1ccc(C=C(NCC=O)C(=Cc2ccc(OC)cc2)NCC=O)cc1 2356340947 CANFGZPBMRPWIS-UHFFFAOYSA-N 380.444 2.663 30 1 GFEF C=C(C)C(=O)O[C@@H]1CC(C)=CC(=O)CC(C)=C[C@H]2OC(=O)C(COC(C)=O)=C21 2356683378 SPSGOWUSQPWNFA-QZTJIDSGSA-N 388.416 2.515 30 1 GFEF Cc1cccc(N2CCN(CCCN/C(=N\C#N)c3ccccn3)CC2)c1C 82154957 JHFSEBODCGAYRF-UHFFFAOYSA-N 376.508 2.728 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ccncn2)c1 587885369 FTIKLTQVHRHXQR-UHFFFAOYSA-N 386.242 2.680 30 1 GFEF CCCS(=O)(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F 29464619 SLZMKOWWIONOMJ-MRXNPFEDSA-N 386.395 2.899 30 1 GFEF C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(C#N)cc(Br)c3[nH]2)[C@H]1C[N+](=O)[O-] 587260251 OMSYKMZKTBORAM-MIMYLULJSA-N 391.225 2.858 30 1 GFEF N#C[C@@H]1CCCN1C(=O)CN[C@H]1C[C@H]2C[C@@H](OC(=O)Nc3ccccc3)C[C@H]2C1 101349664 YXNQBOLUGFPXHI-HHUCQEJWSA-N 396.491 2.896 30 1 GFEF S=C(N/N=C/c1ccc(Cl)cc1)Nn1c(S)nnc1-c1ccncc1 98084118 CBDISSJGYSCJRP-GIJQJNRQSA-N 389.897 2.734 30 1 GFEF Cn1cc(C(=O)/N=C2\SC[C@](C)(O)N2c2ccc(Br)cc2)cn1 473089326 KXCFANWEIHUNCD-LSVCFVEQSA-N 395.282 2.641 30 1 GFEF CC(C)O[C@@H]1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1 653852935 PMFOXZVNMQLVKT-KZIRBZLESA-N 388.445 2.656 30 1 GFEF COc1ccccc1OCC(COc1ccccc1OC)OS(C)(=O)=O 2178320101 HKQXZRYVVJMMQL-UHFFFAOYSA-N 382.434 2.506 30 1 GFEF C=CCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NCC=C 13660820 CYWZXZHFMUMDLL-UHFFFAOYSA-N 387.461 2.807 30 3 GFEF C#CCN(C(=O)C[C@@]1(c2ccc(OC)cc2)CC(=O)N(C)C1=O)C1CCCCC1 14990227 WHVAXCUBOYKLJX-HSZRJFAPSA-N 396.487 2.506 30 1 GFEF CC(=O)OC[C@@]1(c2ccc(COC(=O)C(C)C)cc2OC(=O)C(C)C)CO1 2356442537 GNSAULLIHSQGMM-FQEVSTJZSA-N 378.421 2.736 30 1 GFEF C/C=C(/C)[C@@]1(OC)O[C@H]2C[C@@]3(C)OC(=CC3=O)[C@@H](C)C[C@H]3OC(=O)[C@@]1(C)[C@H]23 136695606 PISVQOQYIVIAHW-LLFOCZAFSA-N 376.449 2.914 30 1 GFEF biogenic COc1cc(OC)c(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1N 73240119 ONCCVDGZMDSXEM-CHHVJCJISA-N 387.388 2.928 30 1 GFEF N#Cc1nc2nc([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2nc1C#N 587167426 MZBXWFBFJCDLMV-CQSZACIVSA-N 376.355 2.604 30 1 GFEF N[C@@H](CO)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885075 VEQYHBXOJUFCOF-SFHVURJKSA-N 377.271 2.696 30 1 GFEF CC(C)c1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1 14947574 DYSZJGFBTWPUEV-RYRKJORJSA-N 385.464 2.522 30 1 GFEF COC(=O)C1=C(Cn2cncn2)N=C(C)[C@H](C#N)[C@H]1c1ccc(F)cc1Cl 169723920 YRHKPVJIZXBRCI-XJKSGUPXSA-N 387.802 2.896 30 1 GFEF CCCCC#C[C@@H]1C=C[C@@H](Oc2cc(OC)c(OC)c(OC)c2)[C@H](CO)O1 7992626 YXOBPFNNYFYATC-MDYRTPRTSA-N 376.449 2.969 30 1 GFEF CO/N=C1/C(=O)N(CCCCCCC(=O)NO)c2ccc(Br)cc21 103294331 JWSMEJLTMNJFSV-XDJHFCHBSA-N 398.257 2.602 30 1 GFEF C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OC(C)=O)[C@]4(C)[C@@H]3C[C@@H]2O)[C@H]1O 2356496899 QZRUYZIMZLHTFV-WBRSBEHESA-N 392.492 2.523 30 1 GFEF Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCNCC4)cc3)oc12 66102405 LYMFIFLGWWUZLI-UHFFFAOYSA-N 375.432 2.519 30 1 GFEF C=C1C(=O)O[C@H]2C[C@@]3(COC(C)=O)C=COC=C(COC(=O)C(C)C)[C@@H]3C[C@H]12 33913585 XZXVQHIRWDNIBV-OEMYIYORSA-N 390.432 2.671 30 1 GFEF COc1cc(C)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890083 OJUUHFVQQNILHE-UHFFFAOYSA-N 378.259 2.998 30 1 GFEF CCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587889557 NTVUJQAOAIODBZ-UHFFFAOYSA-N 390.270 2.849 30 1 GFEF C#CCOCC[C@@H]1CCCCN1C1CCN(S(=O)(=O)c2ccccc2)CC1 1857543211 FCNAQNCBHZRYBH-IBGZPJMESA-N 390.549 2.734 30 1 GFEF C[C@H]1CCC(/C=N/c2ccc(Br)cc2)=C2NC=C(C(=O)O)C(=O)N21 102204489 YQKYMQTZKGDJSS-WHGJXMNKSA-N 390.237 2.946 30 1 GFEF N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1 28951619 SRROIPFGGDHJCJ-UHFFFAOYSA-N 387.443 2.626 30 1 GFEF COc1c(Br)cc(C[C@H](C(=O)O)[N+](C)(C)C)cc1Br 13349842 YTTJUQOKOZNWDP-LLVKDONJSA-O 396.099 2.922 30 1 GFEF biogenic CC1=C[C@]2(C=CC1=O)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963140109 JFVRTAVKQDKNDD-KPZWWZAWSA-N 376.434 2.670 30 1 GFEF CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCc1cccc(Cl)c1Cl 38311869 DGTFNAFXRTYEDI-NVBFEUDRSA-N 378.369 2.871 30 1 GFEF CC(=O)OC[C@]1(C)[C@H]2C[C@H](O)[C@]34C[C@H](CC[C@H]3[C@]2(C)CC[C@H]1O)[C@]1(C)O[C@@H]14 238744320 GUVFBAWLWKLHCF-HCEFPABASA-N 378.509 2.671 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)c(CO)c1 587880993 IXOZXZHCXUHCEZ-UHFFFAOYSA-N 378.255 2.688 30 1 GFEF COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#Cc1cncn1C 167792391 WXOXWOWHOGEOHW-UHFFFAOYSA-N 378.436 2.699 30 1 GFEF CC[C@H](C)[C@H](NC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)C(=O)O 66076643 WEKAENJJIFHEHE-TVQVEIKESA-N 377.481 2.781 30 1 GFEF CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@@H]1c1ccncc1 72123549 XOQFDDKNZFBJGN-MRXNPFEDSA-N 391.884 2.822 30 1 GFEF C=C(Cn1cnc(N)c2ncnc1-2)[C@H]1CCC2=Cc3c(cc(C)oc3=O)O[C@H]2C1 40933273 AQSDOPPDBYZNSN-BBRMVZONSA-N 391.431 2.823 30 1 GFEF C=CCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82208452 AAYGWEYKTZDVCJ-GOSISDBHSA-N 390.443 2.529 30 1 GFEF C=C([C@@H](O)/C=C/[C@](C)(O)COC(C)=O)[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299850178 BAUKOQHCLSHMHU-RQLZFYMJSA-N 376.493 2.661 30 1 GFEF C#CCNC(=N)c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](CC(=O)O)CO3)cc1 1545275 RFJPNVAPTYAFSN-AWEZNQCLSA-N 391.427 2.513 30 1 GFEF CC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(Br)cc2)C=C[C@H]1OC(C)=O 7992111 BALLZEPHHXBGEM-KSZLIROESA-N 393.233 2.619 30 1 GFEF Cc1c(C(=O)/C=C(\O)c2cc(O)c(O)c(O)c2)nnn1Cc1cccc(F)c1 102899448 XMTXWRKMSHBLHZ-ZSOIEALJSA-N 385.351 2.673 30 1 GFEF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NC2CCC2)nc1 28883793 MTHUQXUFANWKRG-UHFFFAOYSA-N 385.371 2.526 30 1 GFEF CCOC(=O)c1cccnc1S(=O)(=O)/N=C(\O)Nc1ccc(Cl)cc1 26392841 CPQMUZYQRVBFMW-UHFFFAOYSA-N 383.813 2.627 30 1 GFEF CC=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 2356645060 DJGUIUUEMVFWLL-ATXCMLMHSA-N 394.508 2.536 30 1 GFEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C=CCC=C(C)[C@H](O)C[C@H]2OC(C)=O 2356799031 TXDSKSKQNWFAKV-MERXZDIISA-N 378.465 2.594 30 1 GFEF CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 254837076 PIQTZBRVMRXRRX-MNOVXSKESA-N 379.290 2.615 30 3 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C(=O)C(=O)O 587879771 ILJJUWMWGUCZGF-UHFFFAOYSA-N 390.222 2.971 30 1 GFEF CC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc1 14949123 AEPYMMPLKGNMAN-HNNXBMFYSA-N 391.445 2.923 30 1 GFEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3CC(N)=O)c2cc1OC 169704841 XNELGLOEZXJBHI-UHFFFAOYSA-N 387.399 2.626 30 1 GFEF CN1c2ccc(C#CC3CC3)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@H]1CO 203473767 HDWSRMBDSNLJPM-PMOQBDJRSA-N 394.515 2.575 30 3 GFEF COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccn1 66252248 IHELWHOGIXQUBH-UHFFFAOYSA-N 398.466 2.847 30 1 GFEF in-vivo CO[C@@H]1[C@H](OC(=O)c2ccccc2)C=C[C@H]2O[C@@]21COC(=O)c1ccccc1 2356554092 KLNVBHGVSMXWOX-YXTQBTIXSA-N 380.396 2.791 30 1 GFEF O=C(NO)c1ccc(-c2ccc(CNCc3ccc4c(c3)OCO4)cn2)s1 40575512 RIVJFHCSPZQGIO-UHFFFAOYSA-N 383.429 2.948 30 1 GFEF CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccc(OC)cc1 96934295 DWWXXRKGLLUOGK-YRNVUSSQSA-N 393.443 2.729 30 1 GFEF CO[C@H]1[C@H](OC(=O)c2ccccc2)C=C[C@H]2O[C@@]12COC(=O)c1ccccc1 238762608 KLNVBHGVSMXWOX-NXWNEQKCSA-N 380.396 2.791 30 1 GFEF COc1ccc2c(c1OC)C(=O)N1CCc3cc4c(cc3C(=O)C=C21)OCO4 14585133 LMJDZJPJOKSKSR-UHFFFAOYSA-N 379.368 2.668 30 1 GFEF biogenic C=CCC1=C[C@]2(OC)C(=O)[C@@H]([C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2C)[C@H]1O 38321797 NWXSUVZITFIXOL-DYAPEJMPSA-N 388.460 2.893 30 1 GFEF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCC#Cc1ccc(OC(F)(F)F)cc1)C2 72125874 JHQWLQIVGPJGGE-ZDUSSCGKSA-N 383.282 2.519 30 1 GFEF C=C[C@H]1CNC(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 1772657366 MNZFRZMBGLNDNV-VQISRLSMSA-N 389.304 2.837 30 1 GFEF C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@]2(C)C[C@@H]2C(=O)C=C(C)C(=O)[C@@H]1OC(C)=O 2356734425 NHVCNLPJSZCWRP-FQARZXJGSA-N 386.444 2.867 30 1 GFEF CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]2(O)C(=O)C(C(=O)CC(C)C)=C1O 2356818930 DXPAMBUYLZRLIJ-VFNWGFHPSA-N 378.465 2.898 30 1 GFEF CCCCCCCCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 95592753 GYTSEUQBLYSXFG-UHFFFAOYSA-O 397.369 2.598 30 1 GFEF in-vitro Cc1cc(O)c2c(c1)C(=O)C=C(C1=CC(=O)c3c(O)c(C)cc(O)c3C1=O)C2=O 238774604 UOTWSTLMHUUABT-UHFFFAOYSA-N 390.347 2.731 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(c1)OCCN2 587888150 GZTPRXAKMGDERP-UHFFFAOYSA-N 376.243 2.903 30 1 GFEF C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C/CC[C@](O)(COC(C)=O)[C@@H](O)C[C@H]12 169298777 CDXVBNORRKJMSI-PEVODDJESA-N 392.492 2.986 30 1 GFEF Cc1nn(-c2ccccc2)c2c1[C@@]1(C(=O)N(C)c3ccccc31)[C@@H](C#N)C(=N)O2 169691759 CXFDSWNHFVAZQL-AOMKIAJQSA-N 383.411 2.953 30 1 GFEF COc1cc(C=CC(=O)CC(=O)C[C@@H](O)c2ccc(O)c(OC)c2)ccc1O 2356443474 NKDVMZOMVJQUDC-LJQANCHMSA-N 386.400 2.780 30 1 GFEF O=C(C1CC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95873285 LJYPVIQWWVJHAC-RJGXRXQPSA-N 378.516 2.609 30 1 GFEF Cc1cc(C)n(-c2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(=O)c1C#N 299834382 XJXWFLNJGUBPBJ-UHFFFAOYSA-N 398.444 2.732 30 1 GFEF CC1=C(OCCN2C(=O)C(=O)c3cc(Br)ccc32)[C@H](C)SC1=O 71317729 LUSBXDYQYPFNLD-VIFPVBQESA-N 396.262 2.931 30 1 GFEF C=C(C)[C@@H]1COc2c(C)c(OC)c3c(c2[C@H]1OC(C)=O)[C@@H](OC(C)=O)OC3=O 14723131 UIASDSKOESDHSR-OPURJYLOSA-N 390.388 2.925 30 1 GFEF biogenic N#Cc1ccc(S(=O)(=O)N2CCC3(CCN(c4ccccc4)C3=O)CC2)cc1 230564215 FKDAKXJRUICZJK-UHFFFAOYSA-N 395.484 2.766 30 1 GFEF C/C=C1\C(=O)[C@@]23CCN(C)CC[C@@H]1C[C@H]2N(C(C)=O)c1c3ccc(OC)c1O 169640797 HXWIJPIEAIUMKA-ZHEWFFLKSA-N 384.476 2.635 30 1 GFEF CC(=O)OC[C@@]1(C)[C@H]2CC[C@@]3(CO3)[C@@H](/C=C/C3=CCOC3=O)[C@]2(C)CC[C@H]1O 1857645825 AFWAUAKLGKSOHV-DXMVAQKBSA-N 390.476 2.551 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C(=CCO)COC)[C@H]12 2356424350 OTWFEXKPUVHGDY-GUDVDZBRSA-N 376.449 2.638 30 1 GFEF O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=S)Nc1ccc(Cl)cc1 28651456 DDRDIZKKSAHDER-UHFFFAOYSA-N 375.797 2.891 30 1 GFEF N#CCCNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224800641 DKVKRDWCCRNJFR-UHFFFAOYSA-N 397.435 2.724 30 1 GFEF CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2/N=C/c2ccc(F)cc2)cc1 98081970 QJRMKAYJQJWOLA-YBFXNURJSA-N 390.465 2.956 30 1 GFEF Cc1nnc(Sc2nc(C#N)c(C#N)nc2Sc2nnc(C)s2)s1 1861980 YJJKFQITKJFDEH-UHFFFAOYSA-N 390.504 2.842 30 1 GFEF COc1cc(OC)c2c(c1)O/C(=C\[C@@H]1C(=O)Oc3cc(OC)cc(OC)c31)C2=O 53296662 PNZQKSQDPRKEFT-CHROMADKSA-N 398.367 2.883 30 1 GFEF C=C[C@]1(C)C[C@H](OC(=O)C(=CC)OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2C[C@H](C)C1=O 2356528889 MIXCPNGCQCTNLD-PWWKQAPPSA-N 390.432 2.654 30 1 GFEF COc1ccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)nc1 84616168 DUGHXWXYQIZOED-UHFFFAOYSA-N 375.432 2.969 30 3 GFEF O=C(CCCCCC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1)NO 299833705 IFANWMNTQVWYIR-UHFFFAOYSA-N 379.398 2.508 30 1 GFEF CC=C(C)C(=O)OCc1c(C(C)=O)c(O)c(OC)c2c1[C@H](C)[C@@H]1O[C@H]1[C@H]2O 2356439304 MTYVORPSHXIKQD-MIWQJRDUSA-N 376.405 2.531 30 1 GFEF CC(C)C(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(Cl)cc2)cc1 29127986 QMFXBRFSLXUTKY-KRWDZBQOSA-N 392.839 2.988 30 1 GFEF COCC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21 95667136 BXHWESSKUTYEBR-JMUQELJHSA-N 394.446 2.548 30 1 GFEF C=CCC1=C[C@@]2(OC)C(=O)[C@@H]([C@H]1O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 685935681 NWXSUVZITFIXOL-LQACCOHASA-N 388.460 2.893 30 1 GFEF biogenic,in-vitro COc1cccc2c3c(cnc12)CCN[C@@]31CCC(=O)[C@H]2[C@@H]1[C@H]1C[C@H]2[C@@H]2O[C@H]21 963052965 HTYKAQKPNLLVCG-GWEXZYOCSA-N 376.456 2.597 30 1 GFEF N#Cc1ccc2cc1Oc1cccc(c1)CN1CC[C@H](NCc3cncn3C2)C1=O 13473906 PCMOPVSFMUOUFR-NRFANRHFSA-N 399.454 2.799 30 1 GFEF COC(=O)c1c2c(c3c(c1C(=O)OC)c1ccccc1n3C)C(=O)C=CC2=O 1638093 XNNCTFKEVJTDGD-UHFFFAOYSA-N 377.352 2.840 30 1 GFEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)[C@@H]3CCCN3)CC1)CC2 473133415 ZWZAPWLAVHOSSD-HSQYWUDLSA-N 380.536 2.733 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c([N+](=O)[O-])n1 587890278 YSCYFABITLAIKZ-UHFFFAOYSA-N 380.187 2.713 30 1 GFEF COC1=C/C(=c2/ccnc3c2=C(C)NN3c2cccc(C(F)(F)F)c2)C=CC1=O 206395012 HTIQSBIGQIACFX-SSZFMOIBSA-N 399.372 2.705 30 3 GFEF CC=C(C)C(=O)OCc1c(C(C)=O)c(O)c(OC)c2c1[C@H](C)[C@@H]1O[C@@H]1[C@@H]2O 2356439307 MTYVORPSHXIKQD-WJYMLVBZSA-N 376.405 2.531 30 1 GFEF CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1C=C[C@@]2(C)[C@]12CO2 27645302 LKJIOQBUMROOLO-RLFCDOPRSA-N 390.476 2.956 30 1 GFEF C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C(=C)[C@H](CO)OC)[C@H]12 2356657943 YPQOLUGHCAWRBO-XWSJACJDSA-N 376.449 2.636 30 1 GFEF CC(C)N/C(=N\C1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1 66073598 GRMFWMMVODPUTA-UHFFFAOYSA-N 384.267 2.893 30 1 GFEF N#CCN1CCC2(CC1)N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962922926 SADTXVSSMGLQIX-FQEVSTJZSA-N 393.443 2.598 30 1 GFEF C/C(=N\OCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1 169716344 MWWWEDFZGCXGFP-LPYMAVHISA-N 385.445 2.947 30 1 GFEF CCOc1ccc(C2(C#N)CCN(CC(=O)NO)CC2)cc1OC1CCCC1 13588530 XHHHLXUOGDNSNR-UHFFFAOYSA-N 387.480 2.769 30 1 GFEF N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 103147774 SOYGVNYEHFMMHG-UHFFFAOYSA-N 381.200 2.599 30 1 GFEF C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3[C@H](C)S2)CC1 27526453 MQEAKMHUQOXBCI-NSHDSACASA-N 389.452 2.771 30 1 GFEF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2c(C)cccc12 73198358 SGYSMBDXOMNWOM-VCHYOVAHSA-N 387.421 2.514 30 1 GFEF O=C1C(=O)C(c2ccc(O)cc2)=C2OC3(C=CCO3)OC2=C1c1ccc(O)cc1 14713787 FRBRPTPYTMPAAS-UHFFFAOYSA-N 390.347 2.659 30 1 GFEF biogenic COC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(OC)=CC1=O 587812071 PEQAQKHHNSUOKB-VVVCHXIZSA-N 382.229 2.961 30 1 GFEF COC1=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(OC)=CC1=O 587598956 CMJSWSFQYVCZST-RXVVDRJESA-N 380.352 2.736 30 1 GFEF Nc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 587890174 TVDYIQWWYSMFIZ-UHFFFAOYSA-N 379.203 2.589 30 1 GFEF CC(=O)CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 169302425 LCDSFHWRFQDMPD-JZYPGELDSA-N 386.488 2.544 30 1 GFEF CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1 1857622454 ZLULUXWJVBHEMS-NRFANRHFSA-N 382.368 2.774 30 1 GFEF C=CCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101035961 SCAFTPGICAISGW-UHFFFAOYSA-N 395.440 2.844 30 1 GFEF CC1=N/C(=C/c2cccc(O)c2)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 103186753 NEAZCTSBYAJILX-NFONABDZSA-N 393.472 2.756 30 1 GFEF C=C1[C@H]2C[C@H]3C[C@H](O)C(C)=C([C@@H](O)[C@H](O)[C@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356560737 COVBUCJGIFGHQV-BCWOHUOASA-N 378.509 2.740 30 1 GFEF N#Cc1ccc(-c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)n2)cc1 66252398 VRNDLNCHVBORHK-INIZCTEOSA-N 377.360 2.703 30 1 GFEF N#CCNC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(-c2cccs2)cc1 82064356 ZJJVWRNEOQWEJG-MRXNPFEDSA-N 389.502 2.598 30 1 GFEF Nc1ccccc1NC(=O)/C=C/c1ccc(/C=N/OCCN2CCOCC2)cc1 40891642 VLDKESUHTXUAIM-OLWBIZNASA-N 394.475 2.603 30 1 GFEF C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O 95099183 GBUOICISJGZDNG-PHSQPZKOSA-N 398.521 2.886 30 1 GFEF biogenic,in-vitro CC1(C)N(O)c2ccc(COc3ccccc3/C=N\NC(N)=S)cc2[N+]1=O 377464135 RVRHSSQGRBWBKW-JMIUGGIZSA-O 386.457 2.788 30 1 GFEF O=[N+]([O-])c1ccc(C=[N+]([O-])[C@H]2CCCC[C@H]2[N+]([O-])=Cc2ccc([N+](=O)[O-])o2)o1 169691281 OJDFVZQCZCZWQF-OKILXGFUSA-N 392.324 2.559 30 1 GFEF CCCCCCCC=C(C)C(=O)OC1([C@H]2OC(=O)C[C@H]2S(=O)(=O)O)CC1 2356868190 WZHHVYZNLLMQMS-ZBFHGGJFSA-N 388.482 2.941 30 1 GFEF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1 49785355 ZFWQAYUQDVYFTI-SFHVURJKSA-N 399.403 2.850 30 1 GFEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C(=O)ON3C(=O)CCC3=O)cc1)O2 587390750 IKLSTCPHELLJAU-QGZVFWFLSA-N 394.383 2.505 30 1 GFEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCOCC3)c(O)c1)O2 1772601634 NPUJPCOYJUZEQX-FBHDLOMBSA-N 397.427 2.858 30 1 GFEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)/C(C)=C\CC/C(C)=C/CC[C@@](C)(O)[C@@H](O)C[C@H]12 169370060 LOBTUTHTMBAWQV-VFJMWVLASA-N 392.492 2.985 30 1 GFEF CC(C)(C#N)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 169704166 OHANFWDUXHKLHO-MRXNPFEDSA-N 393.426 2.637 30 1 GFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3CCC[C@H](F)C3)n2)cc1 203694672 YMNBBXGPIJGWJR-JXFKEZNVSA-N 380.467 2.882 30 1 GFEF C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2c3ccccc3nc-2c1O 102817621 MROLRFQIDOEEIP-CYBMUJFWSA-N 398.488 2.815 30 1 GFEF C/C(=N\OCCO)c1ccc2ncc(Cc3cc4cccnc4cc3F)n2n1 96170304 OOOQQBXVJMGTTP-DHRITJCHSA-N 379.395 2.740 30 1 GFEF O=C(O)C1=C[C@@H](C2CC2)C2=C(C[C@@H](F)C3=NN=C(c4ccccc4F)CN32)C1=O 1857612374 WGLFKVYLGIOZLQ-BLLLJJGKSA-N 397.381 2.860 30 1 GFEF CC[C@H](C)C[C@H](C)OC(=O)[C@H]1C2=COC(C=CC(=O)O)=CC2=CC(=O)[C@]1(C)O 2356390967 NULLARGFTXPIBQ-UMYPPIJSSA-N 390.432 2.669 30 1 GFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OCc3cccnc3)nc2)cc1 113414080 ZYESKEPKWMRBHP-KRWDZBQOSA-N 386.455 2.918 30 1 GFEF C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)C1=CC[C@H]2C1=CC(=O)OC1 2356514634 JTPOKVNLEAJBLN-SOWFQWSESA-N 386.488 2.703 30 1 GFEF CCCCCCCCCCCC=CC[C@H](OS(=O)(=O)O)[C@@H](O)[C@H](N)CO 2356521428 XJZGUAOGZWCCNE-SQNIBIBYSA-N 395.562 2.722 30 1 GFEF N#Cc1ccc2[nH]cc(CCCN[C@@H]3COc4ccc5c(c4C3)C(=O)NC5)c2c1 45385604 RQESDRFAXQLNBU-KRWDZBQOSA-N 386.455 2.809 30 1 GFEF COc1cc(/C=C/C(=O)CC(=O)C[C@H](O)c2ccc(O)c(OC)c2)ccc1O 40940111 NKDVMZOMVJQUDC-NAASZUNDSA-N 386.400 2.780 30 1 GFEF C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)CO)[C@@H]2[C@H](O)C[C@H]1C3 2356443495 NSAONOIMMKIRAT-IOAKCCLCSA-N 376.493 2.639 30 1 GFEF CC[C@@H](C=C(C)C=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O)CO 2356501014 KNCOLUWVPOLUEQ-AWEZNQCLSA-N 385.416 2.868 30 1 GFEF CO[C@@]12CC(=O)C(=C(O)C=Cc3ccccc3)C(=O)[C@@]1(O)Cc1ccccc1O2 2356537847 ISCSKUFWOOOPOR-XZOQPEGZSA-N 392.407 2.763 30 1 GFEF C=CC[C@]1(C(=O)NCc2ccccc2)COC(c2ccc(OCCCO)cc2)=N1 36375634 XXRDPDYSIQRVKQ-HSZRJFAPSA-N 394.471 2.856 30 1 GFEF N#Cc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCNCC3)cs2)cn1 84704766 KUCMDULQRKIFIN-UHFFFAOYSA-N 390.472 2.739 30 1 GFEF O=C(/C=C/c1cccn(CCCc2ccccc2Br)c1=O)NO 143979241 DSEDUAYFFGEERH-MDZDMXLPSA-N 377.238 2.762 30 1 GFEF C=C1C(=O)[C@@]23[C@H]4C[C@H](O)[C@@H]1[C@H]2OC(C)(C)O[C@@H]3C[C@@H]1C(C)(C)[C@@H](O)CC[C@]14C 144222118 GOYFWJSFOLAGQI-VJDNWQJSSA-N 390.520 2.836 30 1 GFEF O=C1C=C[C@]2(c3c(Cl)ccc4c3CCN2[C@H]4C(=O)O)c2c(O)ccc(O)c21 962574929 QKPWVZSVYUCBFZ-QUCCMNQESA-N 383.787 2.745 30 1 GFEF C=CCN/C=C1/C(=O)CC[C@@]2(C)[C@@H]1C(=O)C(=O)[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 169684380 WHXDVWUIEUYITN-KNKASEFKSA-N 383.488 2.795 30 1 GFEF C=C1CCC=C(COC(C)=O)C[C@H](OC(C)=O)[C@H](C(C)C)[C@@H](OC(C)=O)C1=O 2356333893 XFOYHMKDRKVKPJ-IRFCIJBXSA-N 394.464 2.921 30 1 GFEF C=C(C#CC=C(C)C)[C@H](O)C[C@@H](OC(C)=O)C(C=COC(C)=O)=COC(C)=O 2356733621 KTLJSLFVXZGFGF-NHCUHLMSSA-N 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2.557 30 1 GFEF COC[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cccc4O[C@]123 95586709 KKPBMYHMXYLZMU-KAECUYRPSA-N 396.439 2.849 30 1 GFEF C=C(C)S(=O)(=O)NC[C@H]1CCCN(C(=O)c2cc(Cl)ccc2OC)C1 621485999 YBJRKPLSAOWGOI-CYBMUJFWSA-N 386.901 2.654 30 1 GFEF CCCCCCCCCCCC(N)(OP(=O)(O)O)OP(=O)(O)O 1857632549 JZLJUEBEXGYBJS-UHFFFAOYSA-N 377.311 2.738 30 1 GFEF Cc1cc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)ccc1C#N 169708141 OHVCRJBHYVUICI-HXUWFJFHSA-N 386.473 2.775 30 1 GFEF N#Cc1ccc(CN=c2[nH]c3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 1857568357 GBGLGYIJWCXAJW-UHFFFAOYSA-N 396.406 2.990 30 1 GFEF C=C1C[C@](Cn2cc(C)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O 3842870 VJKKFWROBSMCSZ-QHCPKHFHSA-N 388.423 2.911 30 1 GFEF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(C#N)c4ccccc34)[C@H](C)[C@H]12 26502196 PUTAXGRISJTLNQ-LMCLETFFSA-N 394.452 2.957 30 1 GFEF C=C1C(=O)O[C@H]2C[C@]3(COC(C)=O)CC[C@@]4(C)C[C@H]5O[C@@]5(C)CC[C@@H]4[C@@]3(O)[C@@H]12 238731437 GHORKUXYCUMHJH-VSJHGJQYSA-N 390.476 2.526 30 1 GFEF 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2.855 30 1 GFEF C=C1CC[C@@H]2O[C@]2(COC(C)=O)C[C@@H]2O[C@]23[C@H](C(C)(C)O)CC[C@@]3(C)[C@@H](O)C1 2356833080 JYBHORYWNFVZDR-JAMPEYMFSA-N 394.508 2.503 30 1 GFEF C=C1[C@H]2C[C@]3([C@@H]1O)[C@H]1C[C@H]4[C@@]5([C@@H]6CC[C@@]4(C)[C@@H](O6)N(CC)[C@H]15)[C@@H]3C[C@H]2OC(C)=O 255285093 YRUSHCSMDUSKBH-UZJDVSRKSA-N 399.531 2.727 30 1 GFEF COC1=CC2(C=C(OC)C1=O)N[C@H](C)Cc1cc(Br)c(F)cc12 587812892 SKEVOLQMDPCKBJ-SECBINFHSA-N 382.229 2.961 30 1 GFEF COC(=O)Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897601 LQSMXTWRQQZMGP-UHFFFAOYSA-N 397.283 2.876 30 1 GFEF C=C[C@@H]1[C@@H]2CO[C@H]3C[C@]21[C@@H]1[C@H](CCN1C)[C@@H]3[C@H]1C(=O)N(OC)c2ccccc21 2356358176 YBCASFLGKONSLO-KRKLTUMGSA-N 380.488 2.836 30 1 GFEF COc1ccc2cc([C@@H](C)C(=O)N3CCC[C@H]3C(=O)NCCS)ccc2c1 28569748 LMIAUMNBWRQUSA-KUHUBIRLSA-N 386.517 2.989 30 1 GFEF CCO[P@](=O)(c1ccc(F)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO 28013130 NQYWUYPYYFALAI-WGDIFIGCSA-N 378.340 2.613 30 1 GFEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)C1=CC[C@@H]2C1=CC(=O)OC1 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XQCICGWNWIQWMO-HXUWFJFHSA-N 391.456 2.557 30 1 GFEF C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(F)cc1 10450320 JMNMTGAPNKHBDJ-NSHDSACASA-N 386.832 2.564 30 1 GFEF O=C(NO)c1ccc(-c2ccc(CCNCc3ccc4c(c3)OCO4)cn2)s1 40576007 RJJKCRKPOTYBOH-UHFFFAOYSA-N 397.456 2.990 30 1 GFEF COc1ccc(C#Cc2ccc([C@H]3[C@H]4CN(C)CCCCN4[C@H]3CO)cc2)cc1 95877174 WJPROCFBRYRJTF-DSITVLBTSA-N 390.527 2.949 30 1 GFEF COc1ccc(Cl)cc1C#Cc1c(Br)cc2n1[C@H](O)CNC2=O 587911964 ACCQUAQBYFHZMV-OAHLLOKOSA-N 395.640 2.547 30 1 GFEF CCOC(=O)c1ncnc(C(=O)OCC)c1C#Cc1cc(Cl)ccc1OC 587903744 XZMXPLJXAQXMLE-UHFFFAOYSA-N 388.807 2.892 30 1 GFEF CC(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@H]2CCCCC[C@@]12OCCO 169343407 VNLYTSDSKZOHNF-PGUGXGCSSA-N 390.524 2.575 30 1 GFEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2csc(=N)[nH]2)c2ccc(Cl)cc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c1ccccc1)[C@H]1C(=O)N(C)c2ccc(F)cc21 1857766986 OKFABABYIDMBPX-QCPHZMBFSA-N 382.391 2.545 30 1 GFEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 73224366 IOGUDZIRGCPOMZ-QJAZYMEMSA-N 392.492 2.533 30 1 GFEF CCC#CCOC(=O)CN(C)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82085768 KQRAMTDDRUZOPS-UHFFFAOYSA-N 387.417 2.747 30 1 GFEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1cccs1 95575677 OQYYGUDDHGPDGH-INIZCTEOSA-N 395.362 2.925 30 1 GFEF C/C(=N/NC(N)=S)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 1857551548 PZUPUKFHUPXELD-MOSHPQCFSA-N 386.502 2.744 30 1 GFEF CC(=CCCC(C)=CCCC(C)=CC[C@]12O[C@H]1[C@@H](O)C(CO)=CC2=O)CO 2356343133 JFWIMUNOFLJXJN-FDFHNCONSA-N 376.493 2.768 30 1 GFEF CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]2CC[C@H]3C[C@]21[C@H]1O[C@]31C 2356559990 QPSALCSNUCFXMX-WCILYSRISA-N 378.509 2.671 30 1 GFEF C#C[C@H](Cc1ccccc1)N1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O 72142478 SSUJRRVVKOBAIU-IERDGZPVSA-N 388.423 2.678 30 1 GFEF C[C@H](O)Cc1cn(-c2cc3cc(C#Cc4ccsc4)ccc3oc2=O)nn1 36388798 JREJSADJXMFWER-ZDUSSCGKSA-N 377.425 2.758 30 3 GFEF CC#Cc1cncc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(COC2)[C@@H](CC)O3)c1 220715976 YOCKQJMJWGYCKD-NFBKMPQASA-N 389.455 2.848 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OCC(=O)N2CCC(=O)O 587909587 ZRQIAPZDASMNOK-UHFFFAOYSA-N 385.803 2.949 30 1 GFEF CCOC(=O)[C@H]([C@@H]1CCC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3)[N+](=O)[O-] 587432359 JOLPUYHIOYCAJE-TYAQHUFXSA-N 389.404 2.580 30 1 GFEF Cn1cc(-c2ccc(Nc3nn([C@@H]4CCCC[C@@H]4C#N)cc3C(N)=O)cn2)cn1 204957070 LSIASRGPJCEVCN-FZKQIMNGSA-N 390.451 2.776 30 1 GFEF O=C(N=C1NN(c2ccc(Cl)c(Cl)c2)C[C@@H]1CCO)c1cccnc1 1857555785 WQOCGQWRFGZVLD-LBPRGKRZSA-N 379.247 2.951 30 1 GFEF C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1 27555583 NZNHOVBNJSAOSZ-NSHDSACASA-N 392.393 2.906 30 1 GFEF Cc1nn(CCCN)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879675 ZEIFLKGHZLOCAL-UHFFFAOYSA-N 393.318 2.866 30 1 GFEF Nc1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878649 NWLLGTIKZIJRCC-UHFFFAOYSA-N 377.227 2.984 30 1 GFEF Clc1ccc(/C=N/Nc2ccnc(NCCN3CCOCC3)n2)c(Cl)c1 1857619361 QDVVLXCIQCBHDF-WSDLNYQXSA-N 395.294 2.974 30 1 GFEF C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@](O)(CO)CC(OC)=C[C@H](C)C1 2356683499 WOFFENQLRMDHKE-MZTCLCMBSA-N 380.481 2.700 30 1 GFEF CC(=O)O[C@@H]1C[C@]23O[C@@H]2C2=C(C)C(=O)O[C@@H]2C[C@@H]3[C@]2(C)C=CC(=O)C(C)(C)[C@@H]12 2356784766 PZCBBMDYTKHBKQ-WOATTZEXSA-N 386.444 2.509 30 1 GFEF CO/N=C(\c1ccc(Cl)cc1)[C@H](CN1CCN(c2ccccn2)CC1)OC 36476246 QCUYOTOCPIEGQR-FKNXBIFSSA-N 388.899 2.923 30 1 GFEF CCO[C@H](C)CC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@H](O)[C@H]1C(C)=C(C)CC[C@]21C 85851239 ODDDRGMFJFUGQJ-BZZOXGDRSA-N 390.476 2.550 30 1 GFEF biogenic,in-vitro CC[C@H](/C=C/C=C\C=C\C(O)=C1/C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O)CO 169336801 TVSMLVYMTMBUHC-MZMOLWGWSA-N 383.444 2.501 30 1 GFEF CC[C@H](C)N1C(=O)[C@@]2(N=C1N)c1cc(C#N)ccc1CC21CCC(OC)CC1 169700390 VAMOVLHTXJXUHJ-NNEMAACLSA-N 380.492 2.840 30 1 GFEF N#C[C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)F)cc2)n1 204966098 GNOXCSWPQYJKRS-HCKVZZMMSA-N 391.378 2.553 30 1 GFEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)COC)[C@@H]12 103554526 OTWFEXKPUVHGDY-UZCYICRFSA-N 376.449 2.638 30 1 GFEF biogenic,in-vitro CO[C@@H]1CCC(=O)C(C[C@@H]2C([C@H](C)CC[C@H](O)C(C)(C)O)=CC[C@@]2(C)O)=C1O 2356450636 CKCJMUOWEZXQTL-NJELBSRJSA-N 396.524 2.812 30 1 GFEF C[C@]12C(=O)N(N=Cc3ccc(F)cc3)CC(=O)N1CCc1c2[nH]c2ccccc12 2356737708 SFBDEJUEFLZOBP-QFIPXVFZSA-N 390.418 2.783 30 1 GFEF COC(=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 299804594 HVIYCLWOIFNFBF-FISBFHOMSA-N 392.467 2.507 30 1 GFEF CC(C)=CCC[C@H](C)C=CC=C(C)C(=O)N=CNNCCCCN=CNN 2356497351 LCGILXQCBGVQAQ-SFHVURJKSA-N 376.549 2.792 30 1 GFEF CC(C)C[C@H](NC(=O)c1cccc(-c2ccc3c(c2)OCO3)c1)C(=O)NCC#N 82065524 SFDVACKCBQKJPX-SFHVURJKSA-N 393.443 2.867 30 1 GFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(CC2CC2)CC1 222073861 NYTKSDGNUMTTLV-UHFFFAOYSA-N 396.470 2.979 30 1 GFEF CCOc1n[nH]c(C(=O)O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880445 MARBVQSKTJXRKH-UHFFFAOYSA-N 396.230 2.524 30 1 GFEF CC(=O)NCc1cccc(-c2csc(/N=C(\N)NCCc3ccccc3)n2)n1 13558601 SSBDVYQCSJWSGI-UHFFFAOYSA-N 394.504 2.620 30 1 GFEF COc1ccc([C@@H](CC/N=C(\N)NCCCc2c[nH]cn2)c2ccccn2)cc1 13816173 NJSDMTVYWHLODK-HXUWFJFHSA-N 392.507 2.872 30 1 GFEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CCC3)cc2)nc1C 1857542424 KGKYGMXARPOVRR-OEAKJJBVSA-N 386.525 2.800 30 1 GFEF C=C1CC[C@@H]2[C@H](CO)[C@H](OC(C)=O)[C@H](O)C[C@@]2(C)[C@H]1CC(=O)c1ccoc1 2356435567 HASMLVTVIYIQNF-DADBAOPHSA-N 376.449 2.746 30 1 GFEF COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 100446309 GDCSKZWQPWXEBS-LFVOPCPISA-N 395.411 2.874 30 3 GFEF COC1=C[C@H](C)[C@H]2C[C@@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@]2(C)C1=O 85531542 IOSXSVZRTUWBHC-WMDXUXBASA-N 388.460 2.819 30 1 GFEF biogenic,in-vitro C[C@@H](O)c1ccc/c(=N/S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)[nH]1 96258208 XLTLFFJHEWSEJG-CQSZACIVSA-N 379.441 2.896 30 1 GFEF CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccc(F)c(F)c2)C1=O 13559388 PNYFNOIRFKMXNL-UHFFFAOYSA-N 379.384 2.858 30 1 GFEF COc1ccc2c(c1OC)C[N@+]1(CC(=O)O)CCc3cc4c(cc3[C@H]1C2)OCO4 1857553974 NBVIUMJLGAJTJT-HXOBKFHXSA-O 398.435 2.687 30 1 GFEF C=C1C[C@@](Cn2cc(C)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O 1485944 VJKKFWROBSMCSZ-HSZRJFAPSA-N 388.423 2.911 30 1 GFEF COc1ccc(C(=O)/C=C/c2ccc(C(=O)N3CCN(C)CC3)cc2)c(O)c1 96921674 GBBGEJDASLXBDH-BJMVGYQFSA-N 380.444 2.685 30 1 GFEF CC1=CC(=O)[C@]2(C)C(=O)C3=C(O)C(=O)C4=C(Oc5c(O)cc(C)cc5O4)[C@]3(C)[C@H]12 96085323 VNWAFOIGZWHSSN-COPCDDAFSA-N 394.379 2.819 30 1 GFEF in-vitro COc1cccc(C#Cc2ccc([C@@H]3[C@H](C#N)N(C(=O)C4CC4)[C@H]3CO)cc2)c1 95896263 XHQOXFZXUIGNTK-RJGXRXQPSA-N 386.451 2.684 30 1 GFEF COC(=O)c1c[nH]c2ccc(NC(=O)CNC(=O)Nc3ccc(C#N)cc3)cc12 95574619 KCQJXQIIKIGEGW-UHFFFAOYSA-N 391.387 2.586 30 1 GFEF C=C1[C@H]2CC[C@]3([C@H]([C@H]2OC(C)=O)[C@]24[C@@H]5CC[C@]6(C)[C@H]2C[C@H]3[C@H]4N(CC)[C@@H]6O5)[C@@H]1O 255287203 ZJQGYZLTPGHVJZ-YOHZQNLISA-N 399.531 2.727 30 1 GFEF COCc1cc(C)nc2c(C(=O)NC3[C@H]4CC5C[C@H]3CC(C#N)(C5)C4)cnn12 653795394 XVBYFWOEQNABLG-IYYAYNBDSA-N 379.464 2.632 30 1 GFEF C=CCONC(=O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O 1857572543 BPKSRIANULWVOK-WQLSENKSSA-N 386.351 2.976 30 1 GFEF CC(=O)c1cc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)ccc1F 103303449 DUUYEIHATKFCNV-KRWDZBQOSA-N 375.421 2.752 30 1 GFEF C=C(C#CC=C(C)C)[C@@H](O)C[C@@H](OC(C)=O)C(C=COC(C)=O)=COC(C)=O 2356733620 KTLJSLFVXZGFGF-LEWJYISDSA-N 390.432 2.719 30 1 GFEF CN(C)CC/N=C(\O)c1cccc(-c2cnc3ccc(-c4cnn(C)c4)nn23)c1 82082708 RSGSWXUGQBTHFU-UHFFFAOYSA-N 389.463 2.663 30 1 GFEF CC(=O)OCc1ccc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)cc1 221637889 HTJUSSDCEPYEKC-UHFFFAOYSA-N 394.317 2.577 30 1 GFEF C=C1[C@@H]2C[C@@H]3OC(C)(C)O[C@H]4CCC(C)(C)[C@H]5C[C@@]6(O)OC[C@@]45[C@H]3[C@@]6(C2)[C@@H]1O 95914736 BSFVVWQLSSOGPN-CDSTXHPVSA-N 390.520 2.995 30 1 GFEF biogenic,in-vitro Cc1nn(-c2ccc(-c3nnc(S)o3)cc2)c(=O)n1/N=C/c1cccc(F)c1 98085404 ZCYJAQRJEONDPD-KEBDBYFISA-N 396.407 2.702 30 1 GFEF COc1ccccc1[C@@]1(C=O)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962628918 DEZKRFDZQMQRTJ-XZOQPEGZSA-N 390.439 2.785 30 1 GFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(OCc3cc(C)on3)nc2)cc1 169706384 FODCNKCBXPDBLP-OAHLLOKOSA-N 390.443 2.819 30 1 GFEF C[C@@H](CC#N)N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C2CC2)[nH]1 1857767914 IFMDZJNJPFFCSK-WDEREUQCSA-N 391.401 2.721 30 1 GFEF Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN4[C@@H](C)CO[C@@H]2[C@@H]34)cc1C 53177206 NABLYBLAFVWDDH-NQZBTDCJSA-N 398.434 2.888 30 1 GFEF Cc1cnc(N2CCC(C3CCN(c4cc(C)nc(C#N)n4)CC3)CC2)cn1 43196977 PGXPWGAAHUNTQI-UHFFFAOYSA-N 377.496 2.888 30 1 GFEF C#CCCOc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1 146805446 ZVKKCCNHUNOGMG-FQEVSTJZSA-N 395.488 2.798 30 1 GFEF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CCCNC(=O)/C=N/O)CC2 146123897 ZVZSLBUSLSPXSM-VCOZGABYSA-N 397.475 2.618 30 1 GFEF NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894446 KILUUZDBKPEYRL-UHFFFAOYSA-N 379.218 2.942 30 1 GFEF C=CCN/C=C1/C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C(=O)C(=O)[C@@H]12 169684381 WHXDVWUIEUYITN-DQVLJINASA-N 383.488 2.795 30 1 GFEF COc1cc(O)c2c(c1)-c1cccc(c1)[C@H](O)[C@@H](O)C(=O)C=CC[C@H](C)OC2=O 1857553222 VEVUBFZLKUNGER-ALHNEKMOSA-N 398.411 2.536 30 1 GFEF CC1CCN(c2cc(N3CCNCC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1 29039426 YPPDZAOVZSJMKT-UHFFFAOYSA-N 392.507 2.785 30 1 GFEF CCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)CCCCN 43628104 IEVUILPRANJYLG-OALUTQOASA-N 382.593 2.691 30 1 GFEF O=C[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)CCc2ccccc2)CCCC1 40894634 QFNXOBUNAJDGBU-NRFANRHFSA-N 392.499 2.975 30 1 GFEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CCO)n1 587881183 ILPLFCHWFYOCMD-UHFFFAOYSA-N 393.270 2.642 30 1 GFEF O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/N=C1/SCC(=O)N1C1CCCCC1 28651591 AVXYSYZIKJNNLT-LVZFUZTISA-N 387.421 2.515 30 1 GFEF C=C1[C@H]2C[C@H](O)[C@@]3(C(=O)C[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@@H]3C2)[C@@H]1O 2356345847 BYVWPVXIWCZURJ-UIHITHJASA-N 376.493 2.639 30 1 GFEF C=C[C@H]1[C@H]2CO[C@@H]3C[C@]12[C@H]1[C@H](CCN1C)[C@H]3[C@H]1C(=O)N(OC)c2ccccc21 103581069 YBCASFLGKONSLO-HFZZHPJZSA-N 380.488 2.836 30 1 GFEF biogenic,in-vitro COC(=O)[C@H]1C(=O)C(C=NCCc2ccc(OC)c(OC)c2)=C(O)CC1(C)C 2356835630 KTNGVQCSBQISIU-GOSISDBHSA-N 389.448 2.917 30 1 GFEF N#C/N=C(\NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1 49112643 QWWKCOGZLLLTJM-UHFFFAOYSA-N 382.899 2.765 30 1 GFEF COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]2(C)C1=O)[C@@]34C 238754113 BDQNCUODBJZKIY-HQKRBECVSA-N 390.476 2.611 30 1 GFEF CC(=O)C[C@H](C)C(=O)C1=C(O)[C@]2(C[C@H](C)C(C)=C[C@@H]2C=CC(=O)O)OC1=O 2356334571 JOZRZQMZAIQZPI-WKQBDYJTSA-N 376.405 2.522 30 1 GFEF N#Cc1c(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)sc2c1CCCC2 4177985 FITJRFXAWYOENP-FRVJLOGJSA-N 395.484 2.634 30 1 GFEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@]1(CCN(Cc3ccc(F)cc3)C1)O2)NO 116484721 CIURNAXAOCAXPV-OIHWHRODSA-N 396.418 2.954 30 1 GFEF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCCC#Cc1ccc(C(F)(F)F)cn1)C2 72123466 HSHJJTDEYKQIJF-AWEZNQCLSA-N 396.325 2.815 30 1 GFEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2csc(N3CCNCC3)n2)c1 82061701 LURRZNRDBGENQN-GOSISDBHSA-N 397.548 2.989 30 1 GFEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2OC(=O)[C@H]1[N+](=O)[O-] 587470531 KSTKJEREHNGDGO-QUCCMNQESA-N 383.356 2.770 30 1 GFEF Cc1nc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1C 587890234 WTCAJCXIESBLCE-UHFFFAOYSA-N 381.219 2.654 30 1 GFEF C[C@](CCc1ccc(Oc2cccc(F)c2F)cc1)(C(=O)NO)S(C)(=O)=O 169686459 NFKVQXMJDSMECP-SFHVURJKSA-N 399.415 2.998 30 1 GFEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccsc1 95574055 QKVUBFWSERUKJF-INIZCTEOSA-N 395.362 2.925 30 1 GFEF COC1=C(OC)[C@]2(C=CC1=O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587814033 XOMMXIOGHQBXKV-HUTHGQBESA-N 382.229 2.961 30 1 GFEF C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C/C(=N\O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 169329998 PXFCVALKVVALQA-FKVGNHJVSA-N 379.796 2.953 30 1 GFEF N#Cc1nccc(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1 168616469 SMNXNJWDKXQPPZ-JTQLQIEISA-N 383.260 2.708 30 1 GFEF Cc1ccc(-n2ccc3c[nH]c(=N)nc32)cc1C#C[C@](C)(O)c1nccs1 1857553033 MEVVVIUQRCCYTN-FQEVSTJZSA-N 375.457 2.857 30 1 GFEF O=S(=O)(O)OCCC#CC#CCCCCC#CC#CC=CBr 2356382411 ZYRPLGCEMFCUPQ-UHFFFAOYSA-N 383.263 2.679 30 1 GFEF CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ncccc2c1 73169693 XUBGKCSUKRWGIB-GOSISDBHSA-N 393.509 2.802 30 1 GFEF CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)CC3CCCC3)CC2)=C(O)C1 19770955 QPUQZVCEKOJKOC-XQNSMLJCSA-N 389.540 2.983 30 1 GFEF CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H](F)[C@@H]1CC(=O)CCCCC(=O)O 3782722 UDQJFEMWLBKHSY-NWWUCDPRSA-N 382.472 2.892 30 1 GFEF CCCOC(=O)c1ccc(OC2=CNN/C2=C2\C=CC(OCC)=CC2=O)cc1 100489611 WLPOJEOVYVCTKV-LVZFUZTISA-N 382.416 2.895 30 3 GFEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)COC(C)=O)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 73224595 GMRRWIJRHOAFQG-QJAZYMEMSA-N 392.492 2.533 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)NCC2 587885058 XICZXYHZRXKXHR-UHFFFAOYSA-N 387.266 2.990 30 1 GFEF C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])Sc1ccc([N+](=O)[O-])cc1 13863204 YGNBXMMBEIMICG-NSHDSACASA-N 392.393 2.906 30 1 GFEF N#Cc1ccc2cc3c(O)nc(=O)nc-3n(-c3ccc4c(c3)OC(F)(F)O4)c2c1 1857609138 QKEXENRSWSQJSH-UHFFFAOYSA-N 394.293 2.784 30 1 GFEF CC(C)CN(C)C[C@H]1O[C@@H](CN[C@H](C=O)Cc2cnc[nH]2)C[C@H]2CCCC[C@H]12 1911582128 GYYKGPAWRDRHNF-KMKNWIINSA-N 390.572 2.661 30 1 GFEF C=C1[C@@H]2C[C@H]3O[C@@H]4OC[C@@]56[C@H](CCC(C)(C)[C@@H]45)OC(=O)[C@@](C2)([C@@H]36)[C@@H]1OC(C)=O 238753359 BZMAMKVTSYOXJO-OIHOHIAZSA-N 388.460 2.604 30 1 GFEF CNC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N 587880814 DAIKDGGWQXSVDU-UHFFFAOYSA-N 390.270 2.646 30 1 GFEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1 587878393 AYAJKEBWCUEMAU-UHFFFAOYSA-N 377.227 2.984 30 1 GFEF CCOC(=O)[C@H](CS)NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 27188102 PPKASOXFFZUKBL-KSSFIOAISA-N 385.485 2.999 30 1 GFEF CCn1c(-c2ccc(N3CCNS3(=O)=O)cc2)c(C#N)c2ccc(OC)cc21 96908678 UGSPJFPRZQKCGU-UHFFFAOYSA-N 396.472 2.863 30 1 GFEF Cn1c(N2CCN(Cc3ccccc3)CC2)nc(-c2ccccc2)c(C#N)c1=O 96911100 TYSRIGUUUQSPKL-UHFFFAOYSA-N 385.471 2.641 30 1 GFEF CCOC(=O)[C@@]1(CCCC#N)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962955881 AFBUIYJXKDNTON-SJCJKPOMSA-N 386.782 2.669 30 1 GFEF CCOC(=O)[C@H](C#N)[C@@]1(CC)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974577 KSEWTOMCYIHSIC-DKRRZFASSA-N 386.782 2.525 30 1 GFEF Cc1nn(-c2ccccc2)c(O)c1/C=N/c1ccc(S(=O)(=O)N(C)C)cc1 13125977 ZFHMZFUSQNOGEZ-DEDYPNTBSA-N 384.461 2.887 30 1 GFEF CC(=O)O[C@@H]1C(=O)C2=C3OC(=O)C4=C3[C@@](C)(CC[C@@H]4O)CC[C@]2(C)[C@H]1C(C)C 169657272 QCQNZSFRYFQBAE-PFFHRFORSA-N 388.460 2.842 30 1 GFEF CC1=CC(=O)[C@@]2(C(C)C)C(=O)C3=C([C@H]12)[C@@H](O)[C@@H]1OC(=O)[C@@]32CCCC(C)(C)[C@H]12 100775061 IEPYKUBVROCHOQ-WTGMPIAPSA-N 384.472 2.766 30 1 GFEF endogenous,in-man O=C(CCC1=CC(=O)[C@H]2C(=N1)SC1=C2CCCC1)N[C@@H]1CCCCNC1=O 1911577363 CPTSUWPGFDRWCV-KDOFPFPSSA-N 387.505 2.608 30 1 GFEF COc1ccc(Cl)cc1C#Cc1cc(OC)c(OC)cc1[C@@H](N)C(=O)O 587900721 QBEAOTCHRLIISK-GOSISDBHSA-N 375.808 2.850 30 1 GFEF CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](/N=C(\NC#N)Nc2ccccc2)[C@@H]1O 13834270 FSUFWKFWLULFIG-SJORKVTESA-N 381.392 2.707 30 1 GFEF CCCN1CCC(c2noc(COc3ccc(/C=C/C(=O)NO)cc3)n2)CC1 1857540669 MHSMWQRVGRPBBP-VMPITWQZSA-N 386.452 2.757 30 1 GFEF Cc1cccc(S(=O)(=O)[C@@]2(CC#Cc3ccccc3)SC(=O)NC2=O)c1 26024518 REFMCMJSQNVVPM-LJQANCHMSA-N 385.466 2.890 30 1 GFEF CC[C@H](O)[C@H](C)C=CC=CC(=O)[C@H](C)C[C@H](C)C(=O)[C@H](C)[C@H](O)CC(=O)O 2356586575 GGFTVZWFTCNLDF-FJANGAQTSA-N 382.497 2.778 30 1 GFEF N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1F 95560069 XPHJICKYBJRKLW-UHFFFAOYSA-N 393.462 2.771 30 1 GFEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(S(N)(=O)=O)c1 587918414 QQJVKQLTLGYEMW-UHFFFAOYSA-N 393.848 2.573 30 1 GFEF O=CC(C=O)c1ccc(-c2nc3cc(Br)cnc3[nH]2)cc1[N+](=O)[O-] 587261393 AOZJMMGFMHQLKY-UHFFFAOYSA-N 389.165 2.777 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C)C 587918118 BHHYESSRHBTMTL-UHFFFAOYSA-N 393.848 2.697 30 1 GFEF CC[C@@H](/C=C/C=C/C=C/C(O)=C1\C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O)CO 102809571 TVSMLVYMTMBUHC-WSQJQEOSSA-N 383.444 2.501 30 1 GFEF NC(N)=Nc1nc(C(=O)Nc2nc3cccc(C(F)(F)F)c3s2)cs1 29570855 VHHAMWKQZNIYCB-UHFFFAOYSA-N 386.384 2.929 30 1 GFEF COC(=O)C1=C2CC[C@]34CC[C@H]5CN6C[C@H](C)[C@@H]7CC[C@@]5(C)[C@@](C1)([C@]76O)[C@]23O4 2356542702 BJFLVMROQKHALJ-USIHILDKSA-N 385.504 2.628 30 1 GFEF Cc1c(Br)c(O[C@H](C)[C@H]2O[C@@H]2N)c(Br)c2c1CCN2 2356788722 CJMUVRQAZKXATD-LQHYUQAISA-N 392.091 2.939 30 1 GFEF COc1cccc2cc(-c3ccc(OCC(=O)N=C4N=CC=N4)cc3)c(=O)oc12 2356820564 FMNFTOVBXGWNFJ-UHFFFAOYSA-N 389.367 2.885 30 1 GFEF N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)o1 219318829 MKOXMDMJBGUVAL-QOIOWGMHSA-N 378.407 2.649 30 1 GFEF C#CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 49088454 NWYIFYMTOOAKGA-SFHVURJKSA-N 384.388 2.569 30 1 GFEF Cc1ccccc1-n1c(O)c(/C=N/[C@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 198919287 WHKWVYFQNHIQLN-OOXYOOLHSA-N 396.468 2.611 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc(OCCN2CCNC(=O)C2)cc1 587908317 YTCNMOYLSOKPQC-UHFFFAOYSA-N 384.863 2.559 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c(O)cc1O 587877588 CEIZMVMDXCARPN-UHFFFAOYSA-N 394.210 2.813 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)Cc1ccccc1)C[C@]1(C)[C@@H](O)CCC(=C)[C@@H]21 2356531018 OQKOJUYNLYSZKY-MZKCBQCISA-N 382.456 2.976 30 1 GFEF NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ncccn4)o3)CC2)c1 73277089 MNCACGVAQYDUSG-UHFFFAOYSA-N 386.455 2.948 30 1 GFEF N#C/N=C(\NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccn1 82151133 OZUQLMIRFSQYTM-UHFFFAOYSA-N 382.899 2.765 30 1 GFEF C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@@H]2CO)cc1 95604595 CRECGCTYSBAAAJ-GVJSHHSGSA-N 386.448 2.900 30 1 GFEF N#Cc1nc2nc(/C=C\c3cccc(I)c3)[nH]c2nc1C#N 587183867 KGGNNKXDXNTOGS-PLNGDYQASA-N 398.167 2.871 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C(\Br)CO 587874762 GBFRUGOKINQRHJ-JYOAFUTRSA-N 377.065 2.927 30 1 GFEF CC[C@H](C)C(=O)C1=C(O)[C@@](O)(C(=O)/C=C/C(C)(C)O)[C@H](CC=C(C)C)C1=O 1642676720 UMZHVTLLWSASEJ-IXPZEPGOSA-N 378.465 2.596 30 1 GFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3CCC[C@@H](F)C3)n2)cc1 113413879 YMNBBXGPIJGWJR-OXQOHEQNSA-N 380.467 2.882 30 1 GFEF CCCCCCCCC[C@H](O)[C@@H]1C(=O)O[C@@]2(C)C(=O)C3=C(COC3=O)C[C@@H]12 2356496747 ZFTDYLWHQBXSEI-QSLMVLCRSA-N 378.465 2.862 30 1 GFEF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCC#Cc1ccc(-c3ccc(F)cc3)cn1)C2 72141072 PVJKKWLIOQSHAC-SFHVURJKSA-N 394.362 2.822 30 1 GFEF COc1cccc(C(=O)c2ccc(-c3nc4nc(C#N)c(C#N)[nH]c-4n3)cc2)c1 587929934 DOPYXNAXXKYWBF-UHFFFAOYSA-N 380.367 2.954 30 1 GFEF O=C(O)[C@H](CC(=O)C1(S)CCNCC1)Cc1ccc(Br)cc1 1772632687 ACTOLQXOIYVCJA-LBPRGKRZSA-N 386.311 2.704 30 1 GFEF C[C@H]1CCC[C@H](C)N1Cc1ccc(CNCCN2CCN=C2C(C#N)C#N)o1 169714645 PIUFAQCFPPAAJR-IRXDYDNUSA-N 382.512 2.510 30 1 GFEF C=C(C)[C@@H]1CC(=O)C2=C(C(=O)C(O)=C(C(C)C)[C@@H]2O)[C@]1(C)CCC(=O)OC 2356368281 OFSSRDHKPIVTDU-JPHFQCMKSA-N 376.449 2.819 30 1 GFEF CCOC(=O)CN1C(=O)N[C@H](c2ccc(Br)cc2)C(C(C)=O)=C1C 8801851 KJEKZRLUDZNTHO-MRXNPFEDSA-N 395.253 2.942 30 3 GFEF CC[C@H](C)C[C@@H](C)OC(=O)[C@@]1(C)C(=O)C=C2C=C(C=CC(=O)O)OC=C2C1=O 2356531480 ZXSOJTQBDVXPIZ-QRQYBIJMSA-N 388.416 2.878 30 1 GFEF Cc1ccc(/C(=N/O)NC[C@H]2CCCO2)c(OCc2ccc3c(c2)OCO3)n1 72102410 BUKJZGDKFJVYFJ-OAHLLOKOSA-N 385.420 2.602 30 1 GFEF CCCCCCCCCCC/C=C/C[C@@H](OS(=O)(=O)O)[C@@H](O)[C@@H](N)CO 49872082 XJZGUAOGZWCCNE-WZVLTGPMSA-N 395.562 2.722 30 1 GFEF N#Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N[C@@H]3CNC(=O)C3CCC3)cc2)c1 95871859 LQGLWQDMHHJODC-YPAWHYETSA-N 375.472 2.558 30 1 GFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@@]3(C)C[C@@H](OCC(C)C)[C@@H]12 238754760 KUZVRJLUUMQMAV-MWWIBACOSA-N 378.465 2.955 30 1 GFEF C=CCNS(=O)(=O)c1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587450943 WCVOGPWROLCROH-UTKZUKDTSA-N 399.468 2.822 30 1 GFEF N#CC(Cc1c(F)cccc1F)(Cc1c(F)cccc1F)C(=O)NCCN 1857581942 MMHRMOPVLAAIBM-UHFFFAOYSA-N 379.357 2.613 30 1 GFEF O=C(N=C1NN(c2ccc(Cl)c(Cl)c2)C[C@H]1CCO)c1ccncc1 1857590691 XHACMMNMQIKLAQ-GFCCVEGCSA-N 379.247 2.951 30 1 GFEF CC=C[C@]1(O)Cc2c(oc(O)c2C=O)C2=C(C(=O)CCCCC)C(=O)O[C@@]21C 2356703536 IPYDADJCQCMLGC-SFTDATJTSA-N 388.416 2.880 30 1 GFEF C=CCN1CC[C@@]23c4c5ccc(OC(C)=O)c4O[C@@H]2[C@@H](OC(C)=O)C=C[C@@H]3[C@H]1C5 2356331766 PRQBBJWORXAHMN-JOSQFXLQSA-N 395.455 2.545 30 1 GFEF C/C(=N\NC(=N)N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc(C)c12 64559508 YECOCXQIHNMDRQ-HYARGMPZSA-N 383.477 2.702 30 1 GFEF CCCCCCCCCCCC=CC[C@H](OS(=O)(=O)O)[C@H](O)[C@H](N)CO 2356521426 XJZGUAOGZWCCNE-FGTMMUONSA-N 395.562 2.722 30 1 GFEF C=CCN1CCC[C@@H]1CNC(=O)c1c(O)c(Br)cc(OC)c1OC 34343075 GKZQXGJWJBZSMC-LLVKDONJSA-N 399.285 2.552 30 1 GFEF C=C[C@@]1(C)O[C@@]2(C)C(=O)C[C@@H]3C(C)(C)[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(C)[C@@H]2CC1=O 238755082 GQTQBQHCRGHKIS-YZWGZPCKSA-N 392.492 2.613 30 1 GFEF N#Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587885623 QLBIYFRCIKERFL-UHFFFAOYSA-N 388.210 2.669 30 1 GFEF C=CCN1C(=O)S[C@H](Cc2nc3cc(Br)c(C)nc3[nH]2)C1=O 587039791 VAGYWVZGORBMHP-SNVBAGLBSA-N 381.255 2.821 30 1 GFEF C#CCN1CCC2(CC1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963201383 YOFHQEZMGQAUQU-OAHLLOKOSA-N 386.801 2.882 30 1 GFEF CCO[P@@](=O)(c1ccccc1F)N1Cc2ccccc2C[C@@H]1C(=O)NO 13472489 PIHNCDLSZQOOPU-DXPJPUQTSA-N 378.340 2.613 30 1 GFEF C[C@]1(COC(=O)CCC(=O)O)CCC[C@@]2(C)C1=C(O)C(=O)C1=CC(=O)CC[C@H]12 2356504966 LVRYWHFMUKXMTQ-XMDBHEJHSA-N 390.432 2.891 30 1 GFEF C=C(C)[C@@H]1CCC2=C[C@@H](C[C@](C)(O)[C@H](O)c3cc(C(=O)OC)c(o3)C1)OC2=O 2356607704 NXFUEBZDOHEWDK-BFZSTLQHSA-N 390.432 2.621 30 1 GFEF Cn1cc(-c2cncc(Nc3nn([C@H]4CCCC[C@@H]4C#N)cc3C(N)=O)c2)cn1 221850240 ZYUCLVXBZYVMCL-ACJLOTCBSA-N 390.451 2.776 30 1 GFEF C[C@H]1CC/C(=N\Nc2ccccc2Br)c2ncc(C(=O)O)c(=O)n21 40466867 ANKYDJXUROCMRI-PQHMUEMWSA-N 391.225 2.875 30 1 GFEF C[C@](CCc1ccc(COc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O 145313738 LLWBAEWJXMGLCO-IBGZPJMESA-N 377.462 2.507 30 1 GFEF C#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12 71282420 YYVVEJSNAMCCET-UHFFFAOYSA-N 381.392 2.583 30 1 GFEF CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)n1 587885871 VWWBDFNXUBEQPD-UHFFFAOYSA-N 380.231 2.618 30 1 GFEF COc1cc([C@@H]2c3cc4c(cc3CCN2CC#N)OCCO4)cc(OC)c1OC 1857633087 FNBISCAUXVYFAM-OAQYLSRUSA-N 396.443 2.955 30 1 GFEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(C)=O)[C@]1(C)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O 95910160 LEFXMGGKFUMJGL-PUFYUQCQSA-N 376.493 2.638 30 1 GFEF biogenic,in-vitro COc1cc(O)c2c(c1)-c1cccc(c1)[C@H](O)[C@H](O)C(=O)C=CC[C@H](C)OC2=O 1857588015 VEVUBFZLKUNGER-IOSSYPJHSA-N 398.411 2.536 30 1 GFEF C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CCC=C(C)[C@@H](OC(=O)C[C@]3(C)O[C@@H]3C)C[C@H]12 2356337144 WQJHDMOHRMVSTC-OHYVASIJSA-N 376.449 2.851 30 1 GFEF C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]2C[C@H](O)[C@H]1[C@@H]3OC(C)(C)O4 2356643084 GOYFWJSFOLAGQI-QIODWEAUSA-N 390.520 2.836 30 1 GFEF COc1cc(C=CCO)cc(-c2c(OC)cc([C@H](O)[C@@H]3CO3)cc2OC)c1O 2356679388 RVUMFJDIVFCDEA-ICSRJNTNSA-N 388.416 2.523 30 1 GFEF CC1=CC(=O)[C@@]2(C(C)C)C(=O)C3=C([C@H](O)[C@H]4OC(=O)[C@@]35CCCC(C)(C)[C@H]45)[C@@H]12 32296250 IEPYKUBVROCHOQ-XFBMJNQVSA-N 384.472 2.766 30 1 GFEF biogenic,in-vitro Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1[N+](=O)[O-] 587876453 FVDQNCDOKZRIEB-UHFFFAOYSA-N 393.230 2.776 30 1 GFEF Cn1cc(-c2ccc(Nc3nn([C@H]4CCCC[C@@H]4C#N)cc3C(N)=O)cn2)cn1 204957086 LSIASRGPJCEVCN-ACJLOTCBSA-N 390.451 2.776 30 1 GFEF N#Cc1ncc2nc1OCCCCCOc1ccc(CCCO)cc1NC(=O)N2 28826259 GGBVRMPSCZAYOR-UHFFFAOYSA-N 397.435 2.859 30 1 GFEF COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](OC[C@@H]2C(=O)CC[C@H]2C)OC(C)=C1 1911579101 LXWOVDUGPWAOIU-KNSQMQPBSA-N 398.411 2.968 30 1 GFEF CC(=O)N[C@H](C)c1nc(/C=C\C=C\C(=O)C[C@H]2CC(=O)CC[C@]2(C)O)cs1 238739170 SQWIUXIQFDGCBG-YMNUOPTLSA-N 390.505 2.989 30 1 GFEF C=C1[C@H]2C[C@H](O)[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](OC(C)=O)C[C@@]3(C2)[C@]1(C)O 238746921 KBLKHHSTQYSTLV-WGROINKXSA-N 392.536 2.820 30 1 GFEF CC(C=CC1CC1)=C[C@@H]1[C@H](OC(=O)CC(C)C)[C@](C)(O)[C@@H]2[C@@H]3O[C@@H]3CCN21 2356423908 FVENWVCWGJLLSW-KTPWBMAYSA-N 375.509 2.832 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](O)CC=C(COC(=O)Cc3ccc(O)cc3)[C@@H]21 2356686163 UZSZJVBDBUTLLA-VQHDKVTMSA-N 398.455 2.683 30 1 GFEF N#Cc1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N=C3O)cc2)cc1 40424782 MNCKLTMXSGWKTH-UHFFFAOYSA-N 377.356 2.606 30 1 GFEF N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCCO)c2n1 14977889 BDSGZPUKZJAYIB-UHFFFAOYSA-N 377.235 2.999 30 1 GFEF C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@]3(O)C(=O)CF)[C@@]2(C)C=CC(=O)C=C12 2356505951 VEYPPXXPHUXOLG-HPTVHOHRSA-N 376.468 2.781 30 1 GFEF CN1C(=O)CC(C)(C)c2cc(C(=O)NCCCCCCC(=O)NO)ccc21 299837781 KSXJIIICYHHPTD-UHFFFAOYSA-N 375.469 2.516 30 1 GFEF CCOC(=O)c1nn(-c2ccc(C#N)c(Br)c2)c(OCC)c1C#N 587875706 HDLOZQMJIGOHJF-UHFFFAOYSA-N 389.209 2.954 30 1 GFEF N[C@@H](C(=O)O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882684 JOCIQNXTZZMMSR-GOSISDBHSA-N 391.254 2.788 30 1 GFEF C=CCSC[C@@H](N)C(=O)NCCCN=c1c2c([nH]c3ccccc13)CCCC2 1911571760 VLFHUJPCGXELRP-GOSISDBHSA-N 398.576 2.700 30 1 GFEF N#Cc1ccc(N(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)cc1 95555116 GVICSXXATFZPCM-OAQYLSRUSA-N 395.413 2.985 30 1 GFEF CC[C@H](/C=C(C)\C=C\C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O)CO 238763157 KNCOLUWVPOLUEQ-LUEVTQKGSA-N 385.416 2.868 30 1 GFEF C=CCCCCCCCC[C@@]1(O)C=CC2=[N+](CCCCN=C(N)N)CCCN21 38906576 WJJATHSUWJADEY-JOCHJYFZSA-N 390.596 2.722 30 1 GFEF biogenic COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1S(C)(=O)=O 587917124 BXHRXFYYVIBYNX-UHFFFAOYSA-N 378.833 2.939 30 1 GFEF Cc1nc(N)nc(N)c1CN1CCN(c2cccc(-c3cccc(C#N)c3)c2)CC1 1772609789 KKSNKORHYYLJIP-UHFFFAOYSA-N 399.502 2.810 30 1 GFEF C=CC(C)(C)c1cc([C@]2(O)COc3cc(O)cc(O)c3C2=O)c(OC)cc1O 2356433168 ZEAZCKQOXWNYEA-OAQYLSRUSA-N 386.400 2.739 30 1 GFEF C#CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C(=O)CF)c1 621431792 MKHCTSWBULWISN-IBGZPJMESA-N 380.419 2.918 30 1 GFEF CCN1C(SCC(=O)Nc2cc(F)ccc2C)=NN/C1=C1/C=CC=CC1=O 104012916 AROFCPBPQIEOGG-NBVRZTHBSA-N 386.452 2.909 30 3 GFEF N#Cc1ccc(-c2cc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)ccn2)cc1 66259057 MOWHRIBOGUOVMD-INIZCTEOSA-N 377.360 2.703 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)Cc1ccccc1)C[C@]1(C)[C@@H](O)CCC(=C)[C@H]21 2356531017 OQKOJUYNLYSZKY-IWDXOGOJSA-N 382.456 2.976 30 1 GFEF C=C1[C@H](O)C[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]1CCC(C)=CCOC(C)=O 2356583911 MSGBDXOSSVJVIH-QDRUEPRISA-N 380.525 2.987 30 1 GFEF C#CCN1C(=O)[C@@H](C)Oc2cc(F)c(N3C(=O)c4cccc(F)c4C3=O)cc21 35931712 PFNYMAVCRGETEG-SNVBAGLBSA-N 382.322 2.513 30 1 GFEF N#C[C@@H](Cc1ccc(-c2cnc(Cl)cn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219323537 JGOVHYJPZVPVCA-HRLGVUPISA-N 399.857 2.627 30 1 GFEF CCO[P@](=O)(c1cccc(F)c1)N1Cc2ccccc2C[C@H]1C(=O)NO 58537868 KADFIIKJGHEHDF-MRDQGFSESA-N 378.340 2.613 30 1 GFEF N#Cc1c(NC(=O)c2cccs2)[n+](=O)c2ccc(C(F)(F)F)cc2n1O 377845802 LNQIYKFWTYSRTF-UHFFFAOYSA-O 381.315 2.997 30 1 GFEF CCO/N=C/c1ccc(OCCCCN2CCN(c3cc[nH]c(=N)c3)C2=O)cc1 1857597580 FRJKJDDHODTXTO-LFVJCYFKSA-N 397.479 2.966 30 1 GFEF CCCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC)CC1 100821458 NHZWCEOFHAJQQT-BBTUJRGHSA-N 392.565 2.745 30 1 GFEF O=C1C=CC(O)(C2=C[C@H]3CC=C(F)C=C3N2S(=O)(=O)c2ccccc2)C=C1 28118117 REQHXQROAFOIEW-CQSZACIVSA-N 385.416 2.758 30 1 GFEF CCN1CCN(CCON=C(c2ccccc2)c2ccccc2)C[C@H](C(=O)O)C1 299863618 LFYMLHMGEBNDBO-OAQYLSRUSA-N 395.503 2.794 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)nc1O 587881552 QBAFUNNBIARTNS-UHFFFAOYSA-N 379.199 2.503 30 1 GFEF CCO/C=C(\C(C)=O)[C@]1(C)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962636119 PAAOQAULOSFZKE-MWVIBULPSA-N 387.354 2.909 30 1 GFEF Cn1cc(CCN2CCN(c3ccc(C(=O)NO)cc3)C2=O)c2ccccc21 205707514 BVAIHWIQNZXZHM-UHFFFAOYSA-N 378.432 2.782 30 1 GFEF COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2cccc(C#N)c2)c1=O 1857536144 IXYHUKTYKQPWLA-UHFFFAOYSA-N 388.427 2.662 30 1 GFEF C[C@@](CCc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)(C(=O)NO)S(C)(=O)=O 112936437 GSEJXFBVDZEQBX-GOSISDBHSA-N 392.433 2.503 30 1 GFEF c1cnc(N2CCN(CCCCC/N=C3/COc4ccccc4N3)CC2)nc1 26475504 JTFGONAIGJAYQD-UHFFFAOYSA-N 380.496 2.672 30 1 GFEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)[C@H]3CCCN3)CC1)CC2 473133416 ZWZAPWLAVHOSSD-ZPMCFJSWSA-N 380.536 2.733 30 1 GFEF CNc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587885500 LLAJWDMKJOMDNL-UHFFFAOYSA-N 392.242 2.839 30 1 GFEF Cc1cc(S(C)(=O)=O)cc2c(Nc3cccc(C#N)c3)c(C(N)=O)cnc12 40915412 RDLMWCSNDPDGNU-UHFFFAOYSA-N 380.429 2.661 30 1 GFEF C/C=C/c1ccc([C@H]2[C@@H](CO)N(S(=O)(=O)c3cccc(F)c3)[C@H]2C#N)cc1 95898315 CRECGCTYSBAAAJ-VXEPRYIESA-N 386.448 2.900 30 1 GFEF COc1ccc(CCNC[C@H](O)CO/N=C2\CCCc3ccccc32)cc1OC 169326524 QRJZBUGXTGWUNK-GINDCMNVSA-N 398.503 2.954 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(=CC)OC(C)=O)[C@H]12 2356472628 CZGZTFUKMVHFMV-OWYHZJEWSA-N 390.432 2.510 30 1 GFEF Cc1cncc(C)c1COc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1 27555483 YBFNSQBHQFSVAT-ZHRRBRCNSA-N 397.475 2.661 30 1 GFEF C=C(C)[C@@H]1CC(=O)C[C@H]2O[C@@](C)(CC2=O)C[C@H]2C=C(C(=O)O2)[C@H](OCC)C1 2356824808 GYZFPBKOXMOQJK-NEBOSXTKSA-N 376.449 2.695 30 1 GFEF CC(C)=CC(=O)O[C@H](C1=C(C)C(=O)O[C@@H]1O)[C@@]1(C)/C(=C/O)C(=O)CC[C@@H]1C 238772230 SYNHWIBLFFYPNA-PLKQUGFNSA-N 378.421 2.503 30 1 GFEF COc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn2ccnc12 587890963 HBQNMPNKQIACBU-UHFFFAOYSA-N 389.242 2.755 30 1 GFEF CC[C@@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1 1772630798 SZOYOCHRMSEEMG-AIHKSIKWSA-N 381.480 2.769 30 1 GFEF CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C#N)cc1 40425381 OVNXWLGFXQERGG-UHFFFAOYSA-N 385.489 2.930 30 1 GFEF CCOC(=O)C(=C1NCCN1)c1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N 45338847 ONSPEUJFFAWFGM-UHFFFAOYSA-N 385.638 2.815 30 1 GFEF C=CCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@H](C)CN2 82211499 PAZIXRDHPCAOAH-LLVKDONJSA-N 396.369 2.693 30 1 GFEF O=C(CC1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1)NO 3873598 ARIRIZBKMKMEBD-UHFFFAOYSA-N 391.445 2.697 30 1 GFEF in-vivo C=C1C[C@H](O)C=C(C)CC[C@@H]2C([C@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@H](O)[C@H]12 2356313368 WVAHZAIOYXAFBA-DKPZUSDMSA-N 392.492 2.998 30 1 GFEF CC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)O 28228694 DYLYXTDDXPNHHM-NEXGVSGLSA-N 398.569 2.716 30 1 GFEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)O 95099171 GBUOICISJGZDNG-JZBZHOAESA-N 398.521 2.886 30 1 GFEF biogenic,in-vitro Cc1ccccc1/C=C1\SC(=S)N(N/C=C2\C=C([N+](=O)[O-])C=CC2=O)C1=O 13130429 XFVMKCIDTQGBKC-RZFZWBDTSA-N 399.453 2.884 30 3 GFEF CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1CCCCO 13817037 MFXPUEXPAGFHMS-NRFANRHFSA-N 375.465 2.823 30 3 GFEF C=C(C)[C@@H]1C[C@]2(C[C@@H]3C(C)(C)OC(=O)[C@]3(C)C2=O)C(=O)O[C@@H]1C(=O)C(C)C 169674373 NYSFQARLDYWGHP-WQHXYKAISA-N 376.449 2.636 30 1 GFEF Cc1ccc(C#CC[C@@]2(S(=O)(=O)c3ccccc3)SC(=O)NC2=O)cc1 26027925 SFGPDDYGLRWLLB-IBGZPJMESA-N 385.466 2.890 30 1 GFEF CC(=O)c1ccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)cc1 68266902 CIRMNVOQHGJYQO-HXUWFJFHSA-N 389.473 2.798 30 1 GFEF CCCc1cc(C2=N[C@H](C(=O)NO)CO2)cc(OCc2ccccc2)c1OC 26851802 KOZGEXOUZIPKIU-KRWDZBQOSA-N 384.432 2.878 30 1 GFEF C[C@@H]1CC/C(=N\Nc2cccc(Br)c2)c2ncc(C(=O)O)c(=O)n21 38153693 PVNNZABXIFZRJU-FLNUOUKISA-N 391.225 2.875 30 1 GFEF Cc1cc(O)c2c(c1)C(=O)C(c1c(C)c(O)c3c(c1O)C(=O)C=CC3=O)=CC2=O 85647843 HEBJNFFAICMMIM-UHFFFAOYSA-N 390.347 2.818 30 1 GFEF CC(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Nc1ccc(F)cc1 96272683 QQVNWMUSVOERNH-UHFFFAOYSA-N 376.413 2.837 30 1 GFEF C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C)[C@H]2CC[C@@H]1[C@H]3O 95908922 LTQYOOFDGCXQJJ-IMRBJZRFSA-N 376.493 2.638 30 1 GFEF biogenic,in-vitro Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1N 587880498 OGRNJTUOZPFALW-UHFFFAOYSA-N 392.242 2.566 30 1 GFEF CCOC(=O)c1cc([C@H]2CCN(c3ccccc3)C2=O)c(C(=O)/C=C(/C)N)[nH]1 18008764 HTWUULMENCKCIQ-BMOGTNHUSA-N 381.432 2.757 30 1 GFEF C[C@](CCc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)(C(=O)NO)S(C)(=O)=O 112936439 GSEJXFBVDZEQBX-SFHVURJKSA-N 392.433 2.503 30 1 GFEF C=C1[C@H](O)C[C@H]2[C@@](C)(COC(C)=O)C[C@H](O)C[C@]2(C)[C@H]1CC/C(C)=C\CO 31162700 LVWOPFFOQPENHP-QWCRRRAASA-N 380.525 2.989 30 1 GFEF COCCCn1c(CN2C(=O)/C(=N/OC)c3ccccc32)nc2ccccc21 43012530 IKJABHMXDXQNBR-BSYVCWPDSA-N 378.432 2.970 30 1 GFEF C=C(C)C(=O)O[C@H]1C/C(C)=C/C(=O)C/C(C)=C/[C@H]2OC(=O)C(COC(C)=O)=C12 238768094 SPSGOWUSQPWNFA-XBRAKSBRSA-N 388.416 2.515 30 1 GFEF CC1(C)O[C@H]2O[C@@H]3COB(c4ccc(/C=N/c5ccc(F)cc5)cc4)O[C@@H]3[C@H]2O1 653866739 QCRQBGAQVQEJCU-SGRUMCHQSA-N 397.211 2.563 30 1 GFEF C=C(C)C(=O)OCCOC(=O)C[C@]1(C)NCCc2c(OC)ccc(Cl)c21 963270292 OHKAEUZYDSESJP-IBGZPJMESA-N 381.856 2.762 30 1 GFEF C[C@H](c1ccc(F)cc1)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13735662 XXIGJGUCZPOAQV-UUWFMWQGSA-N 391.464 2.993 30 1 GFEF N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Cl)cc2c1=O 14961061 LGQVNFUOFPCSSQ-QGZVFWFLSA-N 393.878 2.897 30 1 GFEF CCC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2ccc3c(c2)OCO3)c(C(=O)OC)c1 169725536 QDSWBXIHSOWWJO-MRXNPFEDSA-N 394.383 2.926 30 1 GFEF C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(COC(C)=O)=C2[C@@H]1OC(C)=O 2356711668 MVCQHQNHSXASLM-RHYBGTAWSA-N 392.448 2.532 30 1 GFEF C=CCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82208451 AAYGWEYKTZDVCJ-SFHVURJKSA-N 390.443 2.529 30 1 GFEF CCO[P@](=O)(c1ccc(F)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO 299805899 NQYWUYPYYFALAI-MRDQGFSESA-N 378.340 2.613 30 1 GFEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cnc1N1CCOCC1 587908696 AFQKLHWWVUVMKP-UHFFFAOYSA-N 386.835 2.767 30 1 GFEF CCOC(=O)Cc1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1 587262626 ZCSOYCZODWFNIB-UHFFFAOYSA-N 395.371 2.725 30 1 GFEF C#CCN1CCC2(CC1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963201381 YOFHQEZMGQAUQU-HNNXBMFYSA-N 386.801 2.882 30 1 GFEF COCCNC(=O)c1cccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)c1 169706291 TTZGQRKNNCAGGC-QGZVFWFLSA-N 378.472 2.530 30 1 GFEF C/C(=N\OCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccncc1 169716339 BURJNFSXLACPDU-LPYMAVHISA-N 385.445 2.947 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](C(=O)/C(C)=C\CO)[C@@H]12 1857562568 TYCOTEHYVXXPSO-ILRPAFORSA-N 388.460 2.826 30 1 GFEF COc1ccc(-c2noc(-c3nnn(-c4cccc(/C(C)=N/O)c4)c3N)n2)cc1 1857649265 ABEBHYWFEPNNGJ-FOKLQQMPSA-N 391.391 2.773 30 1 GFEF N#CCNC(=O)[C@H](CCCc1ccccc1)CS(=O)(=O)Cc1ccccc1 38465468 ULKUIEHUXHIWBY-HXUWFJFHSA-N 384.501 2.880 30 1 GFEF CC[C@H](C)[C@H](NC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O)C(=O)OC 299839735 SXQCNXMBOULRCU-ZBEGNZNMSA-N 389.473 2.777 30 1 GFEF C=CCN1C(=O)[C@H](CC(=O)NCCC(C)C)[C@@]2(C(=O)OCC)CCCC=C12 203466472 SFYMNSMUOJGHMK-KKSFZXQISA-N 376.497 2.801 30 3 GFEF N#Cc1cccc(COc2ccc(NC(=O)c3ccncc3)cc2-n2cnnn2)c1 1857554272 IJPDSNHJSJSLEW-UHFFFAOYSA-N 397.398 2.760 30 1 GFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@@H]12 2356430588 WBRQQRMCYXDWBZ-PWJOTIMBSA-N 376.449 2.612 30 1 GFEF C=CCNc1cccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2)cc1=O 25968465 GQGPWIWCECCZLF-IBGZPJMESA-N 393.443 2.773 30 1 GFEF Cc1ccc2n(c1)cc(COc1ccc(/C=N/NC(=N)N3CCCC3)cc1)[n+]2C 26839308 XODTYMVMPHDMFC-ZMOGYAJESA-N 391.499 2.605 30 1 GFEF C=C(C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@H]21)[C@@H](CO)OC 2356657942 YPQOLUGHCAWRBO-HCXYKTFWSA-N 376.449 2.636 30 1 GFEF CCS(=O)(=O)Nc1cccc(-c2cc(=O)n(-c3ccc(C#N)cc3)nc2C)c1 96272403 GUDMOOZYFNQLTO-UHFFFAOYSA-N 394.456 2.841 30 1 GFEF COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@H](C(C)(C)O)[C@@H]2O 95099535 UUOVFPDXGVDPEN-NVLKRUCJSA-N 386.400 2.568 30 1 GFEF biogenic,in-vitro NCCCCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885674 RQWHXUDRZTYAQR-UHFFFAOYSA-N 379.291 2.639 30 1 GFEF CC(C)(C)OC(=O)NC1(c2nc3cc(C#N)c(C#N)cc3[nH]2)CCC(O)CC1 587236683 DSXBTBGPKIWIRC-UHFFFAOYSA-N 381.436 2.961 30 1 GFEF CCCCC(=O)N1CCN(CC/N=C(\C)C2=C(O)CC(C)(C)CC2=O)CC1 13282401 XDUMARFXBSQAQI-CJLVFECKSA-N 377.529 2.983 30 1 GFEF C#CCNC(=O)C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1 169337578 TTYRABWZJISKTL-UHFFFAOYSA-N 397.563 2.903 30 1 GFEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C[C@H](C(C)(C)O)OC1=O 169346740 HWTQGWYIIBAALS-PZNQCQCTSA-N 390.520 2.907 30 1 GFEF N#Cc1ccccc1COc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1 1857557485 NWOMVXDBPQUWBI-UHFFFAOYSA-N 397.398 2.760 30 1 GFEF CCN1CC=C(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1 219292527 OZZNAKFBQUXBQF-IIZPIQPGSA-N 396.510 2.626 30 1 GFEF C/C=C1/CN(CCC#N)CC[C@@H]1[C@](CO)(C(=O)OC)c1cc2ccccc2[nH]1 238751540 DWYBZCZMSOLNKT-KTVPDLKCSA-N 381.476 2.753 30 1 GFEF CCOC(=O)c1nc(O)c(C#N)cc1C(=O)c1ccc(Br)cc1 1911585750 OQDSIILJSRQYOF-UHFFFAOYSA-N 375.178 2.829 30 1 GFEF C=C(C(=O)Nc1ccc2c(c1)COB2O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 1857547943 JMVFRAAAJNBEQG-PNPHSEOMSA-N 379.265 2.741 30 1 GFEF C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1 2356314300 YFPKXEWXEDDTGO-YQVWRLOYSA-N 386.565 2.805 30 1 GFEF CCCCS/C=C(\C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O 29347400 CMHGKCGBIBJFGN-GOKPDGFWSA-N 388.570 2.725 30 1 GFEF C=C(C)[C@@H]1COc2c(C)c(OC)c3c(c2[C@@H]1OC(C)=O)[C@@H](OC(C)=O)OC3=O 14723127 UIASDSKOESDHSR-UOXRKKOCSA-N 390.388 2.925 30 1 GFEF biogenic C[C@H](O)c1ccc/c(=N/S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)[nH]1 96258207 XLTLFFJHEWSEJG-AWEZNQCLSA-N 379.441 2.896 30 1 GFEF CN(Cc1nc2c(Cl)cnc(Cl)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928801 JMHJPWQKDBMBFU-UHFFFAOYSA-N 396.259 2.957 30 1 GFEF CC1(C)OC(c2ccc(S(N)(=O)=O)c(F)c2)=C(c2cccc(F)c2)C1=O 13559406 BRXODGOLPADFPD-UHFFFAOYSA-N 379.384 2.858 30 1 GFEF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCC#N 4043449 CHJWAQUHFXPVNP-CTNGQTDRSA-N 392.459 2.883 30 1 GFEF CNC(=N)N/N=C(\C)c1ccc2oc3ccc(/C(C)=N/NC(=N)NC)cc3c2c1 73310531 GDRFOQDJRLEMDH-KOZSXFMUSA-N 392.467 2.522 30 1 GFEF COc1ccc(Cl)cc1C#Cc1c(C)nn(Cn2ccc(C(=O)O)n2)c1C 587902573 HNWHQUFPAJPQJC-UHFFFAOYSA-N 384.823 2.962 30 1 GFEF C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc2onc(C)c2c1=N 957856799 OHTLSUKJVQCARS-UHFFFAOYSA-N 385.405 2.881 30 1 GFEF O=c1[nH]c2ccc(C#CCN3CCC(O)(Cc4ccc(F)cc4)CC3)cc2o1 28225838 MJMHDSJDSVKPQI-UHFFFAOYSA-N 380.419 2.681 30 1 GFEF CC(=O)[C@H](C)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@H]12 2356798434 PHFALJYXJJZRDH-SSRITBGGSA-N 394.379 2.698 30 1 GFEF CS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1 73156163 KCJQHDUQYTVWEZ-UHFFFAOYSA-N 382.796 2.746 30 1 GFEF CCOC(=O)C(=O)C[C@]1(c2ccc(C#N)cc2)CC(=O)c2cc(C)cc(N)c2O1 587385187 AEKXNKNRFDXTQB-QFIPXVFZSA-N 392.411 2.832 30 1 GFEF N#Cc1ccc(CSc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 1857542994 NRJMHUVLIRRZHV-KRWDZBQOSA-N 391.452 2.612 30 1 GFEF Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN4[C@@H](C)CO[C@@H]2[C@@H]34)cc1 53006696 YRZHOYYAXYENGM-UOXRKKOCSA-N 384.407 2.580 30 1 GFEF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCCC#Cc1ccc(C(F)(F)F)nc1)C2 72122802 MFCULOJYOHAMMH-ZDUSSCGKSA-N 396.325 2.815 30 1 GFEF C/C=C\C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1 73062479 ZLULUXWJVBHEMS-NYPGBQQYSA-N 382.368 2.774 30 1 GFEF C=C1CC[C@@]2(O)[C@H]3Cc4ccc(C(N)=O)c(O)c4[C@@]2(CCN3CC=C(C)C)C1 223038826 NMTVXFMUGDYYGM-SXSPYAJSSA-N 382.504 2.797 30 1 GFEF Cc1ncnc(-c2ccc(F)c(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1 148704507 ZSIMXZKGXNIYSB-UHFFFAOYSA-N 375.407 2.670 30 1 GFEF CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2cc[n+]([O-])cc2)ccc1OC 299853532 MGCUGQVBCWHPAL-AWEZNQCLSA-N 389.459 2.668 30 1 GFEF N#C[C@H]1CCCN1C(=O)N1CCN(c2cncnc2-c2ccc(F)cc2)CC1 1857620798 JGFFVUDLNWPXIL-QGZVFWFLSA-N 380.427 2.513 30 1 GFEF C[C@]1(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3[C@H](O)C[C@H]12 2356438124 STQJSXJFRPGERY-DWMOBHETSA-N 378.465 2.877 30 1 GFEF CCNS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C(=O)O)c1 587918473 SVAIVIYBPNMONH-UHFFFAOYSA-N 393.848 2.745 30 1 GFEF Cc1cc(C2=CCN(S(=O)(=O)CC(=O)NO)CC2)ccc1-c1ccccc1 1490238 OWAPDZZCMRGQHC-UHFFFAOYSA-N 386.473 2.586 30 1 GFEF COc1cc(/C=C/C(=O)CC(=O)C[C@@H](O)c2ccc(O)c(OC)c2)ccc1O 40940113 NKDVMZOMVJQUDC-MTGFJVSHSA-N 386.400 2.780 30 1 GFEF biogenic,in-vitro CCC#CCOC(=O)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(C)C 82082513 FRZQCONUIQGNFV-SFHVURJKSA-N 398.415 2.781 30 1 GFEF CCc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3OC)ccc2n(C)c1=O 1772655411 XYSAFIGWCJFZPU-UHFFFAOYSA-N 397.456 2.782 30 1 GFEF N#Cc1ncc(F)c(N(CCc2ccccn2)Cc2ccc3c(c2)OCO3)n1 1772619621 UFWMJZAFYXOUNE-UHFFFAOYSA-N 377.379 2.860 30 1 GFEF COc1ccc2c3c([nH]c2c1)[C@@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]12O[C@@H]32 85766720 XBJWPHYIDCHMPQ-CHOVKTHHSA-N 393.443 2.798 30 1 GFEF endogenous,in-man CN1CCN(c2cccc(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)c3)c2)CC1 43203078 ILNZTCJWQPCPCA-GFULKKFKSA-N 391.471 2.853 30 1 GFEF CNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1 587878444 DHRYHZAEIXJTHG-UHFFFAOYSA-N 390.270 2.646 30 1 GFEF COc1cc(C=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887615 UXYMTQKYPRHUOC-UHFFFAOYSA-N 377.227 2.920 30 1 GFEF CNC(=O)c1cccc(-c2cccc(Cc3nc4nc(C#N)c(C#N)nc4[nH]3)c2)c1 587236773 ZIJYXMDRDWRQAC-UHFFFAOYSA-N 393.410 2.714 30 1 GFEF O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCC[C@H]1C/C(=N\O)C3 113202125 KMWDWPRQBXNZJY-PGCIDKTFSA-N 385.395 2.919 30 1 GFEF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1 49113204 ZFWQAYUQDVYFTI-GOSISDBHSA-N 399.403 2.850 30 1 GFEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887421 MYCLPOIOIRRIAY-UHFFFAOYSA-N 377.227 2.885 30 1 GFEF NCC(=O)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882425 ZJQYGUONVFCLFP-UHFFFAOYSA-N 390.270 2.601 30 1 GFEF C[S@@](=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587897274 VQBGSMLAWLQULL-XMMPIXPASA-N 381.284 2.836 30 1 GFEF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3ccc(C#CCO)s3)N12 962665267 LWKWYHGRWATUCR-UGKGYDQZSA-N 392.480 2.828 30 1 GFEF N#CCN1CN([C@H]2CC[C@H](CNC3CC3)CC2)c2c(c[nH]c3nccc2-3)C1=O 1772614946 HJESIVGPQULTDD-KOMQPUFPSA-N 378.480 2.569 30 1 GFEF Cc1csc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)c(/C=N/N=C(N)N)n12 13005173 QQDNRUFGIXEPTI-BLLMUTORSA-N 377.817 2.540 30 1 GFEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1C=C(CO)CC[C@H]1[C@H](C=C(C)C2=O)C1(C)C 2356396899 ZDVFOCHEADVHOQ-AQKRCFJESA-N 376.493 2.805 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OCC(C)C)[C@@H]12 2356380581 KUZVRJLUUMQMAV-QCCPZXBLSA-N 378.465 2.955 30 1 GFEF C[C@@](O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1C1CC2C1)c1ccccn1 219488262 DCMLBVGURQBYCD-AZGABAMRSA-N 384.439 2.735 30 1 GFEF CC(C)(C)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 143090809 XUUMONIOFNJCFP-SFHVURJKSA-N 394.471 2.658 30 1 GFEF Cc1c(C=C2C(=O)NC(=O)NC2=O)c2ccccc2n1Cc1ccc(C#N)cc1 473107659 JSDSQBVKQABPAN-UHFFFAOYSA-N 384.395 2.619 30 1 GFEF N#Cc1cc2c(cc1C(=O)N[C@H](CO)c1ccccc1)/C(=C/c1ccc[nH]1)C(=O)N2 1772628474 LRABKJCMWMHBKK-BYHQVZLYSA-N 398.422 2.842 30 1 GFEF N#Cc1ccc(CN2CCC(COc3ccc(C(=O)/C=N/O)cn3)CC2)cc1 169307258 QPRIUNRAMCHOQA-ZMOGYAJESA-N 378.432 2.887 30 1 GFEF CSc1nc(NC[C@@H]2C(=O)O[C@H]3[C@H]2CC/C(C)=C/CC[C@@]2(C)O[C@H]32)n[nH]1 169308979 BYDIVHGWOITGQP-LRCVVHEPSA-N 378.498 2.774 30 1 GFEF CC[C@@H](COC)Oc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1 169706405 HAGKOWDCINNCKQ-KKSFZXQISA-N 381.476 2.747 30 1 GFEF Oc1ccccc1/C=N/CCCNCCNCCC/N=C/c1ccccc1O 27517342 OPRVBOQMCBLKKT-RPCRKUJJSA-N 382.508 2.595 30 1 GFEF COCCN=c1scc(-c2cccs2)n1N/C=C1\C=CC(=O)C(O)=C1O 263592196 CABJYNRKGGJTLH-QNYFCYGUSA-N 391.474 2.719 30 3 GFEF COc1ccc([C@](O)(C(=O)OCC#CCN2C[C@@H]3C[C@H]3C2)C2CCCC2)cc1 261098694 FVUJGTUMLXJKBD-BSRJHKFKSA-N 383.488 2.571 30 1 GFEF NC(=O)c1cc(Cl)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887258 IFMWZAFTKWWMDF-UHFFFAOYSA-N 396.661 2.851 30 1 GFEF CO[C@H]1[C@@H](OC(=O)/C=C/[C@H]2O[C@H]2C)CC[C@@]2(CO2)[C@@H]1[C@]1(C)O[C@H]1CC=C(C)C 1772620036 XRHQZHUELPPLQD-PITPYVCUSA-N 392.492 2.950 30 1 GFEF COc1ccc(C2(C#N)CCN([C@@H](C)C(=O)NO)CC2)cc1OC1CCCC1 13588513 NSYYFQMQNAQQGB-HNNXBMFYSA-N 387.480 2.768 30 1 GFEF COc1cc(/C=C/C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)ccc1O 26572178 XKHBRNAYYULZOK-VDESZNBCSA-N 382.368 2.968 30 1 GFEF CC(=O)O[C@@H]1CC[C@](C)(CO)[C@@H]2C[C@H](O)[C@@H]3C[C@H](C(C)C)C(=O)C=C3[C@]21C 2356410108 BGAIDCNTIZDXRM-KVDASSFGSA-N 378.509 2.885 30 1 GFEF Cc1cccc(S(=O)(=O)/N=C(\O)Nc2ncc(Br)s2)c1 43176016 UGGXZOFPTPJQCH-UHFFFAOYSA-N 376.257 2.929 30 1 GFEF COc1ccccc1C#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1 95898156 VFHDDKSZNLSDOB-GIWBLDEGSA-N 386.451 2.684 30 1 GFEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1 587882213 PQDHWBDCWVBJRG-UHFFFAOYSA-N 377.227 2.885 30 1 GFEF CC(=O)C1=Cc2cc(O)c(O)cc2[C@@]12OC(/C=C/c1ccc(O)c(O)c1)=CC2=O 206725211 HCUSHIWVGLUDLU-YSNSILARSA-N 392.363 2.887 30 1 GFEF CC(C)COc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1 1857760634 RXIAEMUBUHXFFR-UHFFFAOYSA-N 381.461 2.686 30 1 GFEF CC(=O)O[C@@H]1C2=CC3=C(CO)C(=O)CC[C@]3(C)CC[C@]2(C)[C@H](C(C)C)[C@@H]1O 2356405380 RMTWHDQPUKBGIN-YHINDDMVSA-N 376.493 2.949 30 1 GFEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(O)O[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H]2C 2356611439 WWHUYJOWBGIYJD-YCNJXBFOSA-N 392.492 2.702 30 1 GFEF C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(C(F)(F)F)cc2Cl)s[nH]c1=O 34802645 FTZJIQKFWAAGHZ-LURJTMIESA-N 394.806 2.938 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc2ncn(CCC(=O)O)c(=O)c2c1 587908614 COLJNOOIHAHIEJ-UHFFFAOYSA-N 382.803 2.933 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cnc1O 587881378 KXTZCOFJCFTHIK-UHFFFAOYSA-N 380.187 2.713 30 1 GFEF CCN(CC)c1ccc(N/N=C2\C(=O)NN=C2c2ccc(OC)c(OC)c2)cc1 53227587 GLWULTGZJGKYKE-UHFFFAOYSA-N 395.463 2.852 30 1 GFEF O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccc(F)cc2)C=C1 28111689 FEKUSECQFDCTMP-UHFFFAOYSA-N 383.400 2.900 30 1 GFEF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)o1 586930415 DAKZVFFLEGOIJU-UHFFFAOYSA-N 384.339 2.964 30 1 GFEF C=CCNS(=O)(=O)c1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587407633 BAPRCXNACHKKBE-HXUWFJFHSA-N 386.473 2.922 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(O)c2cncnc12 587888033 BBWPICUSOPEWJR-UHFFFAOYSA-N 387.226 2.748 30 1 GFEF C=C1[C@@H](CCC(C)=CCOC(C)=O)[C@]2(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]2C[C@H]1O 2356583912 MSGBDXOSSVJVIH-QLPDIPBASA-N 380.525 2.987 30 1 GFEF CCC[C@]1(C)Oc2ccc(C#N)cc2[C@@H](N/C(=N\C#N)c2cccnc2)[C@@H]1O 84544202 IBYWBVPTPPBFGJ-DYXWJJEUSA-N 375.432 2.824 30 1 GFEF N#Cc1ccc(-c2csc(N3CCC[C@H]3C(=O)NC[C@@H]3CCCO3)n2)cc1 82194203 RBVWIQUSFCZVOV-WMZOPIPTSA-N 382.489 2.946 30 1 GFEF CCCCCCCCCC[S@](=O)CC(P(=O)(O)O)P(=O)(O)O 95582354 PKXZBMJKMYELTI-JOCHJYFZSA-N 378.364 2.557 30 1 GFEF CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCCCCCCCNC1=O 11687865 XFGIFJUQKCBBBD-SJORKVTESA-N 383.533 2.670 30 1 GFEF C=C1C(=O)O[C@@H]2/C=C(/COC(=O)CC(C)C)CC[C@@H](OC)C(=C)C(=O)C[C@@H]12 13585308 YYNHEPWGKCPFEP-REGVMTNJSA-N 376.449 2.924 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C(=CCO)COC)[C@H]12 2356424349 OTWFEXKPUVHGDY-CEXWTWQISA-N 376.449 2.638 30 1 GFEF CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)[C@H]2c2ccncc2)c1 103990254 QGPVJQXCPIISRK-VZCCSQPZSA-N 382.416 2.548 30 3 GFEF CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccccc3)CC2)c1 1911578727 FWXKGTHSMDZQMN-UHFFFAOYSA-N 377.536 2.878 30 1 GFEF CC1=CC(=O)[C@]2(C(C)C)C(=O)C3=C([C@@H](O)[C@H]4OC(=O)[C@@]35CCCC(C)(C)[C@H]45)[C@@H]12 85845139 IEPYKUBVROCHOQ-YJVSJGEZSA-N 384.472 2.766 30 1 GFEF in-man O=C1Nc2ccc(OC(F)(F)F)cc2/C1=N/NC(=S)NCc1ccccc1 45497498 OVBKHPUUGWCGQT-UHFFFAOYSA-N 394.378 2.906 30 1 GFEF C[C@H](/C(O)=N/CC1CCCCC1)N1Cc2ccc(N3CCOCC3)nc2C1=O 82083043 ISDZDQNSMJOHSC-OAHLLOKOSA-N 386.496 2.799 30 1 GFEF CC(C)O[C@@H]1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 653856983 FCYSNJANGIWNSL-KZIRBZLESA-N 388.445 2.656 30 1 GFEF N[C@H]1c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C[C@@H]1O 587885283 ZZCFPDRNGZQEEC-ICSRJNTNSA-N 389.282 2.621 30 1 GFEF COc1cccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)c1 169708175 BDVUXWNJIVZJIT-LJQANCHMSA-N 377.462 2.604 30 1 GFEF COc1cccc([C@](C)(O)C#Cc2cccc(-c3c[nH]c4c[nH]c(=N)nc34)c2)n1 1857549433 FLMKCGWTSGSXGU-JOCHJYFZSA-N 385.427 2.700 30 1 GFEF CC=C1C(=O)[C@@]23CCN(C)CC[C@H]1C[C@H]2N(C(C)=O)c1c3ccc(OC)c1O 2356575308 HXWIJPIEAIUMKA-GKIWIXTESA-N 384.476 2.635 30 1 GFEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3O 40395241 NNZOHPKQHVWRAS-NDMNZGNNSA-N 376.493 2.639 30 1 GFEF CC1=C2[C@H]3OC(=O)[C@H](CNC[C@H](O)c4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O 82051175 YUXYIVFOBWNUDT-VFXYDGDSSA-N 381.472 2.723 30 1 GFEF CO[C@@H]1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 653852897 DLBFXZAEMBXDEC-RKCSUWQLSA-N 394.836 2.531 30 1 GFEF CN(Cc1nc2ccc(C(C)(C)C)nc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928967 NKUWXXPYUHXVIK-UHFFFAOYSA-N 383.477 2.948 30 1 GFEF N#Cc1cc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2cc1C#N 587202698 KRWJYFXUXCVIJR-QGZVFWFLSA-N 389.371 2.748 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)NC2=O 587884992 WSMMYBFTOIOTLV-UHFFFAOYSA-N 387.222 2.587 30 1 GFEF COC(=O)[C@]1(C#N)CC(=O)N([C@H](C)[C@H](O)c2ccccc2)[C@@H]1c1ccccc1 206021332 RBWGTRBHBACITL-BTIFBSDPSA-N 378.428 2.765 30 3 GFEF Cc1nccc(-c2ccc(C(=O)N3CCOCC3)cc2)c1C#Cc1ccc(N)nc1 202384053 AITCUHKCFNGKEI-UHFFFAOYSA-N 398.466 2.906 30 1 GFEF CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCCCC#N)nn2)O1 40420773 TWNVYKJAVMMVER-IZBJGVDFSA-N 385.512 2.983 30 1 GFEF Cc1ccc(N2CCc3ncnc(NCc4cnc(C)nc4N)c3C2)c(C#N)c1 148828637 RCAMJYBTCSWONV-UHFFFAOYSA-N 386.463 2.512 30 1 GFEF CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccsc2C[C@@H]1C(=O)NO 13472502 CDUNTBSHRUTDFM-BZQUYTCOSA-N 396.405 2.544 30 1 GFEF N#Cc1cccc(C(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C[C@H](O)[C@H]2O)c1 2356286513 CBJLYTSHOMUGTL-WNRNVDISSA-N 390.361 2.585 30 1 GFEF C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@@]1(O)C(C)(C)CCC(=O)[C@@]21C 2356559097 XKTJWVAVUXZAPA-FYAMURTBSA-N 388.460 2.514 30 1 GFEF CC(=O)c1cccc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)NCC#N)c1 82064788 DQTUNFMVPAQLRC-IBGZPJMESA-N 395.484 2.561 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1CO)OCO2 587885958 GZZVWKMEAMXOPK-UHFFFAOYSA-N 392.238 2.925 30 1 GFEF 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]1C[C@H]3O 2356455141 IPSPEZXNKZLNGQ-KLUKGIBRSA-N 376.493 2.638 30 1 GFEF C=C1[C@@H](CCC(C)=CCOC(C)=O)[C@@]2(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]2C[C@H]1O 2356583910 MSGBDXOSSVJVIH-MWDFQMAHSA-N 380.525 2.987 30 1 GFEF CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(C#N)ccc2OCC(=O)O)c1 73196489 JLZMULUDSUQGSP-UHFFFAOYSA-N 397.452 2.914 30 1 GFEF C=CCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccco2)c1=O 45354017 LIVMOWBAPGVWFP-UHFFFAOYSA-N 398.369 2.583 30 1 GFEF CC(C)C[C@H](NC(=O)c1ccc(OC(F)(F)C(F)F)cc1)C(=O)NCC#N 82065174 HKMHGFFNZBUMQG-ZDUSSCGKSA-N 389.349 2.708 30 1 GFEF NS(=O)(=O)Cc1ccc(/N=C/[C@@H]2C(=O)Nc3ccc4ncsc4c32)cc1 169685182 WOAGTRZQEPAMAJ-QSEIOMAKSA-N 386.458 2.523 30 1 GFEF CC=C(C)[C@]1(OC)O[C@@H]2C[C@@]3(C)OC(=CC3=O)[C@H](C)C[C@@H]3OC(=O)[C@@]1(C)[C@@H]32 2356742973 PISVQOQYIVIAHW-XKKZIXRDSA-N 376.449 2.914 30 1 GFEF COc1cc2nc(C#Cc3nc4cc(OC)c(OC)cc4[nH]3)[nH]c2cc1OC 72127776 QTWUOEHSWNZRPJ-UHFFFAOYSA-N 378.388 2.873 30 1 GFEF Cc1noc([C@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)n1 224853967 YSXZVUXTUVKHPF-MRXNPFEDSA-N 387.403 2.766 30 1 GFEF CN(C)C[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1 222971258 PKCROYOHMKBZTL-GLJUWKHASA-N 384.459 2.907 30 1 GFEF CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)OC)n1 587885602 QCHPRZKMJQCJGW-UHFFFAOYSA-N 394.258 2.707 30 1 GFEF O=C[C@H](c1nc2ccccc2[nH]1)[C@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963218042 BNGGHFJVQVKKJO-YSSFQJQWSA-N 386.411 2.734 30 1 GFEF N#Cc1ccc(N2CCNC[C@H]2c2ccccc2)nc1-n1c(O)nc2ncccc21 1772588213 XLTZWPUALABMJN-SFHVURJKSA-N 397.442 2.544 30 1 GFEF COC1=C/C(=c2/ccnc3c2=C(C)NN3c2ccc(C(F)(F)F)cc2)C=CC1=O 206394978 ZZDZKKCGUWHXGV-SSZFMOIBSA-N 399.372 2.705 30 3 GFEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCn1cnc2c(N)ncnc21 1857618183 QSQFNWWUUBETQJ-XRSMLWNUSA-N 385.512 2.541 30 1 GFEF CCC(=O)N1CCN(CC/N=C/C2=C(O)C[C@@H](c3ccccc3)CC2=O)CC1 104697743 DOAXWKVTICVWSY-OZHVRZOASA-N 383.492 2.570 30 1 GFEF C=C1[C@H]2C[C@H](O)[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](OC(C)=O)C[C@@]3(C2)[C@@]1(C)O 2356534304 KBLKHHSTQYSTLV-HAZYUFCSSA-N 392.536 2.820 30 1 GFEF Cn1cnc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc21 221941585 YEIQCBPYWXYPEL-SRYPRDQNSA-N 399.498 2.932 30 1 GFEF COc1ccccc1C#Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1C(C)=O)[C@@H](CO)N2C 95878799 WWFIODCPTHUDBA-KWOQKUFVSA-N 390.483 2.815 30 1 GFEF N#Cc1ccc(COc2ccc(NC(=O)c3ccncc3)cc2-n2cnnn2)cc1 1857545850 FKLAWDGHFNXNDB-UHFFFAOYSA-N 397.398 2.760 30 1 GFEF O=C(OCC#CCN1C[C@@H]2C[C@H]2C1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1 101024618 RWNYWCGRKWGSIZ-IRXDYDNUSA-N 397.421 2.699 30 1 GFEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@@]1(CCN(Cc3ccc(F)cc3)C1)O2)NO 116484724 CIURNAXAOCAXPV-YKNILIKBSA-N 396.418 2.954 30 1 GFEF CN(C)[C]1C=CC(c2noc([C@H]3CCCN3Cc3ccc(C#N)cc3)n2)=CN1 2356831747 HHTKBTZNXVSJRL-GOSISDBHSA-N 375.456 2.830 30 1 GFEF N#Cc1ccc(-c2csc(N3CCC[C@@H]3C(=O)NC[C@@H]3CCCO3)n2)cc1 82194770 RBVWIQUSFCZVOV-FUHWJXTLSA-N 382.489 2.946 30 1 GFEF CCCNC[C@H]1[C@@H](c2ccc(-c3cccc(C#N)c3)cc2)[C@@H](CO)N1C(C)=O 95661881 OYSNGNFDKLVLDI-YTFSRNRJSA-N 377.488 2.900 30 1 GFEF COc1ccc(Cl)cc1C#Cc1c(Br)cc2n1[C@@H](O)CNC2=O 587911963 ACCQUAQBYFHZMV-HNNXBMFYSA-N 395.640 2.547 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)N1CCOCC1 587919181 IKWOOVHTJDBMBH-UHFFFAOYSA-N 391.876 2.769 30 1 GFEF CC1(C)OB(c2ccc([N+](=O)[O-])cc2[C@H]2NCCc3ccc(O)cc32)OC1(C)C 963340746 HVSFIHISTFDLGA-IBGZPJMESA-N 396.252 2.835 30 1 GFEF CC(C)C(=O)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@H]12 15217225 UIKYAUSFWRLFDK-UZKOGDIHSA-N 394.379 2.903 30 1 GFEF biogenic,in-vitro C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(CCCC(=O)O)cc1 40465932 JVLZOKNUMMJDQK-UHFFFAOYSA-N 390.443 2.965 30 1 GFEF O=C(/C=C/c1cn([C@H](Cc2ccccc2)c2nc3ccccc3o2)nn1)NO 84723514 RULRLQIJCMIWBP-SXSDINLZSA-N 375.388 2.770 30 1 GFEF N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC3)n2)c1 207085066 LRIIFYKTGXAZMR-UHFFFAOYSA-N 390.491 2.880 30 1 GFEF C[C@](O)(C#Cc1cc(-n2ccc3c[nH]c(=N)nc32)ccc1F)c1nccs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c2ccccc2)O[B@@-]2(c3ccc(Br)cc3)OC(=O)C[N@@+]12C 299844853 BMOJOFPZARBANC-UKUXTQECSA-N 388.070 2.758 30 1 GFEF CC/N=C(/NS(=O)(=O)c1ccc(O)c(Cl)c1)N1CC2(C=N1)CCCC2 202579490 HUJIOLMFBKMOIZ-UHFFFAOYSA-N 384.889 2.562 30 1 GFEF Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(C#N)c1 43071897 OZCGPVBNRJKAGT-UHFFFAOYSA-N 389.820 2.734 30 1 GFEF C#CCNC(=O)C1CC2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587331652 BOZBIUITISJHCK-AGGMIZPZSA-N 379.387 2.788 30 1 GFEF CC#Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587952792 BIQCPZDHZVFYTC-UHFFFAOYSA-N 398.405 2.857 30 1 GFEF CC(C)=CC[C@@]1(O)C(=O)C(C(=O)CC(C)C)=C(O)C2=C1OC(C)(C)[C@H](O)C2 1857744579 GTZOSRJQNQGHPW-QVKFZJNVSA-N 378.465 2.898 30 1 GFEF CC(C)=C(CO)C[C@]12O[C@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O 2356359401 JWWZUIVPHDJTGK-YADHBBJMSA-N 384.428 2.778 30 1 GFEF CC1=C(O)C(=O)[C@@H]2Oc3cc4oc(-c5ccc(O)c(O)c5)cc(=O)c4c(O)c3[C@@H]12 102939841 VILOWVUOQBNWPP-QVKFZJNVSA-N 394.335 2.836 30 1 GFEF N#Cc1ccc(N(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)cc1 95555115 GVICSXXATFZPCM-NRFANRHFSA-N 395.413 2.985 30 1 GFEF C=C1CC[C@@H]2[C@H](CO)[C@H](O)[C@H](OC(C)=O)C[C@@]2(C)[C@@H]1CC(=O)c1ccoc1 238780703 NZSMXISVRWHNDC-QWLXMNPYSA-N 376.449 2.746 30 1 GFEF CN(C)CCCCn1c(N)c(-c2nc3ccccc3[nH]2)c2nc(C#N)c(C#N)nc21 653687131 ZBMBBHHJDDSXOT-UHFFFAOYSA-N 399.462 2.642 30 1 GFEF C=C1[C@H]2C[C@@]3([C@H](CC2=O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@H]2[C@@H]3C[C@@H]54)[C@@H]1OC(C)=O 2356783470 LJYVUWQWNJKRNS-UAWVYNFYSA-N 399.531 2.571 30 1 GFEF C[C@H](/N=C(\O)[C@@H](C)N1Cc2ccc(N3CCOCC3)nc2C1=O)c1ccccc1 82083174 VOGVXAHZWWHNTG-JKSUJKDBSA-N 394.475 2.980 30 1 GFEF O=Cc1cc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O 587878255 UJLLEVXCZJMFKA-UHFFFAOYSA-N 378.211 2.928 30 1 GFEF C/C(NCCOc1ccccc1Cl)=C1/C(=O)CN(C(=O)OC(C)(C)C)C1=O 169309161 VCZZFPOMASLELB-FOWTUZBSSA-N 394.855 2.929 30 1 GFEF COc1ccc(/C=C2\CC[C@H](CNc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1638120 IPSNMSUXQQGRPK-ASNKMWSDSA-N 386.473 2.817 30 1 GFEF O=c1c2ccc(Cl)cc2[nH]c2c(O)nn(CC#Cc3ccccc3)c(=O)c12 28656021 CDEGIIIGFZCIJQ-UHFFFAOYSA-N 377.787 2.649 30 1 GFEF CC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)[C@@H]3C[C@@H]4OC(=O)C(C)=C4[C@H]4O[C@]34CC[C@@H]2C1(C)C 2356735452 ALMOXQTUVRCETM-DYIIGAROSA-N 390.476 2.525 30 1 GFEF COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCN 45261791 WVHJEFXEOIQRDY-FNORWQNLSA-N 387.432 2.955 30 1 GFEF N#CCNC(=O)[C@H](Cc1c[nH]c2cccc(F)c12)NC(=O)OCc1ccccc1 82064988 JMCKVSNKKOHZGZ-SFHVURJKSA-N 394.406 2.784 30 1 GFEF C=CC[C@]12C[C@@H](OC)[C@@H](O)C[C@]1(O)O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C 238746202 IRQUJSYHHRWLLC-AZQKNENQSA-N 378.465 2.832 30 1 GFEF NC(=O)c1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893938 KQMVHBGMCPDCTM-UHFFFAOYSA-N 379.218 2.942 30 1 GFEF CCOC(=O)c1nn(C(=O)COc2ccccc2Cl)c(OCC)c1C#N 587875466 UUEFVBJMRXFYAA-UHFFFAOYSA-N 377.784 2.703 30 1 GFEF COc1ccc2c(c1)C[C@@]1(C2)c2c(B3OC(C)(C)C(C)(C)O3)cnc3c2CCN31 963269230 GNLPYRZDSKGYSX-QHCPKHFHSA-N 390.292 2.760 30 1 GFEF C[C@@]12CC[C@@H]3[C@]4(C)CO[S@@](=O)O[C@@H]4CC[C@@]3(C)[C@H]1C[C@H](C1=CCOC1=O)O2 169363476 BRTFLPHDMKMZEN-NQOXGPMKSA-N 396.505 2.844 30 1 GFEF CNc1ccc(-n2ccc3c[nH]c(=N)nc32)cc1C#C[C@](C)(O)c1nccs1 1857576721 ZFPVCWYNWLCUJZ-FQEVSTJZSA-N 390.472 2.590 30 1 GFEF O=C1C(N2CC2)=CC(=O)c2c(OS(=O)(=O)/C=C/c3ccccc3)cccc21 29389840 JZFWGMDCTILOTP-FMIVXFBMSA-N 381.409 2.645 30 1 GFEF C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@]2(C)C[C@@H]2C(=O)C=C(C)C(=O)[C@H]1OC(C)=O 2356734426 NHVCNLPJSZCWRP-IWHRMLQVSA-N 386.444 2.867 30 1 GFEF C=CCN1C(=O)S[C@H](Cc2nc3ccc(Br)c(O)c3[nH]2)C1=O 587039886 WUIMEMQGHVDEKB-SECBINFHSA-N 382.239 2.824 30 1 GFEF C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(C#N)cc2)cc1)C(F)(F)F 13760144 KZUMDKOVXHJCRY-MRXNPFEDSA-N 398.362 2.643 30 1 GFEF COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccccc2C#N)c1=O 1857608718 VSCGDEDLDDOLCU-UHFFFAOYSA-N 388.427 2.662 30 1 GFEF C=C1[C@@H](O)C[C@H]([C@H](C)[C@H](C[C@@H](O)C(=C)C)OC(C)=O)[C@H](O)[C@H]2C(C)=CC[C@H]12 238774779 UZYVQRZIBZHQTF-WNEXKXKDSA-N 378.509 2.762 30 1 GFEF CC(C)N(C(=O)Cc1cn(CNc2ccnc3cc(C#N)ccc23)nn1)C(C)C 96934972 IFRMSKKIFYAIEL-UHFFFAOYSA-N 391.479 2.955 30 1 GFEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc(OC)n1 587890188 UPVGUKRSFVWGLG-UHFFFAOYSA-N 380.231 2.511 30 1 GFEF CN(C)/C=C/C(=O)c1c[nH]c2ccc(-c3cncc(OCCN(C)C)n3)cc12 169348293 QSNGSUHUZWEPBE-BQYQJAHWSA-N 379.464 2.823 30 1 GFEF C=C(C)[C@H]1C/C=C(\C(=O)OC)CC[C@H]2O[C@]2(COC(=O)[C@H](C)CC)[C@@H](O)C1 238739192 OJPQWOFYUTUPFG-DTTMCESYSA-N 380.481 2.940 30 1 GFEF C=C[C@](C)(O)[C@H]1C[C@]2(C(=O)O1)[C@H]1CC[C@H]3O[C@@]3(C)[C@]1(C)[C@@H](OC(C)=O)C[C@H]2C 238765131 FBWOLARPKLPEAY-BVRAYXFOSA-N 392.492 2.771 30 1 GFEF COC(=O)c1ccc(C2=C[C@]3(C=CC2=O)c2ccsc2CCN3C(N)=O)cc1 962707960 IXNCZIMYUFPYEH-OAQYLSRUSA-N 394.452 2.889 30 1 GFEF O=C1C=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc21 169340538 LXCAXJJUYAWUQJ-UHFFFAOYSA-N 392.230 2.691 30 1 GFEF CC(=O)OC[C@H]1O[C@@H](C#Cc2ccc(Br)cc2)C=C[C@@H]1OC(C)=O 7992112 BALLZEPHHXBGEM-OKZBNKHCSA-N 393.233 2.619 30 1 GFEF CNC(=O)/C(=N/OC)c1ccccc1COc1cccc(Br)n1 103195009 YGBPPMLKNCWLNE-HMMYKYKNSA-N 378.226 2.520 30 1 GFEF CC(=O)OC[C@]12[C@@H]([C@@H](O)CC[C@]13CO3)[C@@](C)(CCc1ccoc1)[C@@H](C)C[C@H]2O 2356560656 ZOXZWJYXOYGDGC-SYUVODPPSA-N 392.492 2.709 30 1 GFEF N#C/N=C(\NCCCN1CCN(c2ccccc2Cl)CC1)c1ccccn1 82154958 WGMDSNGDBPGUCN-UHFFFAOYSA-N 382.899 2.765 30 1 GFEF C=C(NNc1ccccc1)[C@H]1C(=O)OC(C)=C[C@@]12NCCc1ccc(O)cc12 963343830 XAVJRVVNUKCGQA-UNMCSNQZSA-N 377.444 2.940 30 1 GFEF O=C(Cc1csc(NC(=O)c2cccc(C(=O)c3ccccc3)c2)n1)NO 28459863 YHBQQQDVVGYINN-UHFFFAOYSA-N 381.413 2.674 30 1 GFEF C#CCN1C(=O)[C@H](C)Oc2cc(F)c(N3C(=O)c4cccc(F)c4C3=O)cc21 35931714 PFNYMAVCRGETEG-JTQLQIEISA-N 382.322 2.513 30 1 GFEF CNC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 73220514 CWFNNQMBLVACQD-QHCPKHFHSA-N 376.456 2.647 30 1 GFEF C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cccc2C(N)=N1 169335912 FZFJUKOAGOAQFB-NRFANRHFSA-N 388.406 2.780 30 1 GFEF N#C[C@H]1C(=N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(=O)N2CCOCC2)cc1 169688774 WKBPKHFEJSFNPU-CRAIPNDOSA-N 395.415 2.756 30 1 GFEF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCC#N)c(OC)c1 4295864 INCCLOBHIRBDJC-ICSRJNTNSA-N 379.416 2.825 30 1 GFEF CC(C)N1C(N/N=C\c2ccc([N+](=O)[O-])s2)=NS(=O)(=O)c2ccccc21 28951272 QSLYQVYUKYQEBB-SXGWCWSVSA-N 393.450 2.553 30 1 GFEF C=CCn1c2ccccc2c2nn(CCNCCO)c3ccc([N+](=O)[O-])c1c23 27102932 NFHOBFOYRVPQMI-UHFFFAOYSA-N 379.420 2.820 30 1 GFEF Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc12 1772604791 FUYYEXHWLUVIMW-UHFFFAOYSA-N 386.341 2.649 30 1 GFEF COc1cccc(C(=O)/C=C/c2ccc([C@@H]3N=C(N(C)C)NC(=N)N3)cc2)c1 1857641465 CBKWTBAYRJSNNP-DLENHJPASA-N 377.448 2.635 30 1 GFEF N#CCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 4533681 HWWJFXFXQAEVTB-RTBURBONSA-N 395.459 2.542 30 1 GFEF CO/N=C(/C(=O)OC)c1ccccc1Cn1cc(-c2ccc(OC)cc2)nn1 28822381 MHZQRFVKMAWYPE-ZBJSNUHESA-N 380.404 2.526 30 1 GFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)N3CCOCC3)cc2)cc1 113409409 JHEZEDGNDIZXHC-GOSISDBHSA-N 390.483 2.626 30 1 GFEF N#Cc1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)nc1 66263203 UCQMLTJZNUOFLV-INIZCTEOSA-N 377.360 2.703 30 1 GFEF COc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1 71317435 KBAFRYQOOQHQKY-UHFFFAOYSA-N 388.391 2.604 30 1 GFEF C=CCOC(=O)N1CCN(c2ccc([C@H]3CC(C(=O)OCC)=NO3)cc2)CC1 40408237 YXGWMNDKNFBAIA-GOSISDBHSA-N 387.436 2.512 30 1 GFEF CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N 143518406 VBLJFIYCXZTIPN-UHFFFAOYSA-N 397.460 2.700 30 1 GFEF in-vitro 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]1C[C@H]3O 95912338 IPSPEZXNKZLNGQ-XPVQFEQOSA-N 376.493 2.638 30 1 GFEF biogenic,in-vitro O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(-c3nnn[nH]3)cc2C1=O 101658824 HNZZDUIPCICNLK-OWBHPGMISA-N 398.304 2.857 30 1 GFEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(C)C1=O 141047606 USHFPDQMSUANTM-CKRJSAQMSA-N 377.488 2.562 30 1 GFEF CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C 14277692 AZODBPSQRNONKH-NVXWUHKLSA-N 385.549 2.916 30 1 GFEF C[C@@](O)(C#Cc1ccc(F)c(-c2c[nH]c3c[nH]c(=N)nc23)c1)c1nccs1 1857546814 NFAPIBSJICIXGB-LJQANCHMSA-N 379.420 2.892 30 1 GFEF O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC(=NO)CC3)c(F)cc2c1=O 28771232 ADMDPTMMPYPULK-UHFFFAOYSA-N 377.347 2.743 30 1 GFEF C=C(CO)[C@]12C=C3C(=O)C[C@H](C(C)C)[C@]3(C)C[C@H](OC(C)=O)[C@]1(C)CC(=O)O2 14769762 STMKHZRFNMEWNB-WESSADLBSA-N 390.476 2.740 30 1 GFEF biogenic CCc1nc2cc(F)c(/C=C/C(=O)NO)cc2c(=O)n1CCc1ccccc1 96934298 NAMOJMZBPJZNOD-CMDGGOBGSA-N 381.407 2.859 30 1 GFEF COC1=C(OC)[C@]2(C=CC1=O)N[C@@H](C)Cc1cc(Br)c(F)cc12 587810549 LCUDZRKOJODCFQ-HUTHGQBESA-N 382.229 2.961 30 1 GFEF NC(=O)c1cnc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881160 HRODEXXPVPSCKY-UHFFFAOYSA-N 396.661 2.851 30 1 GFEF CC(=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 299872498 FAOZLTXFLGPHNG-ONZQNRDFSA-N 376.468 2.923 30 1 GFEF C[C@H](c1ccc(O)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 11688409 GBDLVTPTPMZHQV-PJSAGSTRSA-N 389.473 2.559 30 1 GFEF CCCCC#C[C@@H]1C=C[C@@H](Oc2cc(OC)c(OC)c(OC)c2)[C@@H](CO)O1 169295576 YXOBPFNNYFYATC-WRWLIDTKSA-N 376.449 2.969 30 1 GFEF CCOC(=O)C(=NNc1ccc(C)cc1)N1C(=S)N(C)N=C(C)C=C1S 2356841321 NHEBYMNOWWPKLL-UHFFFAOYSA-N 391.522 2.963 30 1 GFEF CCOC(=O)C(/C=N/c1ccc(/N=C2\NC[C@H](C)S2)cc1)C(=O)OCC 96135346 MKQXETKEWOIERT-MKFNJMOCSA-N 377.466 2.844 30 1 GFEF C=CCOc1ccc(-c2ccc(N3C[C@@H](CNC(C)=O)OC3=O)cc2)ccc1=O 11525233 QYFCICVRJFIUBP-LJQANCHMSA-N 394.427 2.740 30 1 GFEF CCOC(=O)c1ccc(C(=O)/C(C(=O)OC(C)(C)C)=C2\CCCN2C)n1C 1654388 ANMZQINYEMTIBV-SSZFMOIBSA-N 376.453 2.706 30 1 GFEF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCC#N 4043453 CHJWAQUHFXPVNP-FPOVZHCZSA-N 392.459 2.883 30 1 GFEF C=C(C)C(=O)O[C@@H]1CC(C)=CC(=O)CC(C)=C[C@@H]2OC(=O)C(COC(C)=O)=C21 2356683377 SPSGOWUSQPWNFA-MSOLQXFVSA-N 388.416 2.515 30 1 GFEF C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@H]1C(=O)CO 34950394 VWVSBHGCDBMOOT-GEANKBDGSA-N 376.468 2.781 30 1 GFEF CC(C)=CC[C@@H](OC(=O)[C@H]1CCOC1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 72180279 AWVCYVOFWQRSLG-YVEFUNNKSA-N 386.400 2.708 30 1 GFEF N#CCc1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)c1 1772629867 VHQKGXVJGHIURG-HXUWFJFHSA-N 390.418 2.999 30 1 GFEF C=C(C)[C@H](O)C[C@H](OC(C)=O)[C@H](C)[C@@H]1C[C@H](O)C(=C)[C@@H]2C=C[C@H](C)[C@@H]2[C@H]1O 2356442499 DXNGDDJOCQONSG-MHXADCOBSA-N 378.509 2.618 30 1 GFEF Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN4[C@@H](C)CO[C@@H]2[C@H]34)cc1C 53177207 NABLYBLAFVWDDH-LPLGYCIKSA-N 398.434 2.888 30 1 GFEF COc1ccc(-c2ccnc(N[C@H]3CCc4ccc(C(=O)NO)cc4C3)n2)cn1 113851219 XBPKXYJTMFTGFV-KRWDZBQOSA-N 391.431 2.636 30 1 GFEF O=C(C1CC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95873286 LJYPVIQWWVJHAC-YTFSRNRJSA-N 378.516 2.609 30 1 GFEF C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)Cc1ccccc1 10450331 OKGQNAIMHBENPE-ZDUSSCGKSA-N 382.869 2.566 30 1 GFEF COc1cc(C(=O)/N=C(\N)NCCCCc2ccccc2)cc(OC)c1OC 26939445 HIIDJDRWZXTWHJ-UHFFFAOYSA-N 385.464 2.780 30 1 GFEF C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)[C@](O)(CO)C(=O)CC(OC)=C[C@@H](C)C1 2356698269 PKKMNHOYTFFMTG-YZZRYBLGSA-N 380.481 2.700 30 1 GFEF C=C1CC[C@@H]2[C@H](COC(C)=O)[C@H](O)[C@H](O)C[C@]2(C)[C@H]1CC(=O)c1ccoc1 2356477881 LHXIWIPXYXQBOU-MRUFQTNVSA-N 376.449 2.746 30 1 GFEF Cc1cnc(N2CCC(C3CCN(c4cc(C#N)nc(C)n4)CC3)CC2)nc1 71334537 XYIOHXCUULYVIG-UHFFFAOYSA-N 377.496 2.888 30 1 GFEF CC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)[C@H](O)[C@H](OC(=O)c3ccc(O)cc3)[C@H]21 95912664 XTOQJXMBZNXKOK-TWDCHCNYSA-N 390.476 2.643 30 1 GFEF biogenic,in-vitro CCCCNC(=O)Nc1cc(/C=C/C(=O)NO)ccc1OCCN(CC)CC 96939268 BUOKGBJDZSKJLL-PKNBQFBNSA-N 392.500 2.847 30 1 GFEF C=C1[C@@H](O)C[C@H]([C@H](C)[C@H](CC=C(C)C)OC(C)=O)[C@H](O)[C@H]2C(=C)[C@H](O)C[C@H]12 238750267 AWSNPEHUHVSKNW-IMSSRXFDSA-N 378.509 2.762 30 1 GFEF CC[C@H]1[C@@H]2[C+]3C=CC([C@@H]4C[C@H](C)C(=O)O4)=[N+]3CCC[C@H]2O[C@]12C=C(C)C(=O)O2 103545949 WYBLUOBASAHHTK-NHYIYJRYSA-N 385.460 2.528 30 1 GFEF biogenic,in-vitro CCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)CCCCN 43628102 IEVUILPRANJYLG-MOPGFXCFSA-N 382.593 2.691 30 1 GFEF CC1=CC(=O)C=C2CC[C@@H]3[C@@H]4C[C@H](C)[C@](O)(C(=O)O)[C@]4(C)C[C@H](O)[C@]3(F)[C@@]12C 253697631 BAORHDJHXHXDAU-YEEBCITASA-N 392.467 2.809 30 1 GFEF C=CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 474605828 GHIJJFXGVDWXMQ-UHFFFAOYSA-N 393.377 2.893 30 1 GFEF N#Cc1c(SCCc2ccccn2)nc(N2CCOCC2)c2c1CCOC2 299865920 OIEMZOWQIBOHFD-UHFFFAOYSA-N 382.489 2.592 30 1 GFEF COC1=CC(=O)C=C(OC)C12N[C@@H](C)Cc1cc(Br)c(F)cc12 587809719 JGPNYROWNLIMCB-VIFPVBQESA-N 382.229 2.961 30 1 GFEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)O 587880754 BGYNLHMKYVDVNK-UHFFFAOYSA-N 377.227 2.984 30 1 GFEF CCOC(=O)[C@]1(CCCC#N)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962955885 AFBUIYJXKDNTON-YVEFUNNKSA-N 386.782 2.669 30 1 GFEF N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1C1CC1 1772578503 TVPHOWHXHQROEH-KDOFPFPSSA-N 376.420 2.576 30 1 GFEF C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2cccn2C(N)=N1 169335916 QNYMOKXMFDMXTL-NRFANRHFSA-N 388.406 2.780 30 1 GFEF C[C@@](CCc1ccc(OCCc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O 169686508 FVKMFPPXYRFYOE-HXUWFJFHSA-N 391.489 2.549 30 1 GFEF O=C(COc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1)N[C@H]1CCOC1=O 1857568009 XRKGREQPXKXYQE-URPWPPKMSA-N 383.375 2.532 30 1 GFEF C=CCOC(=O)[C@]1([C@@H](NC(=O)OC)c2ccccc2)C(=O)Cc2ccccc21 8689936 MIFCSMGJIIDYGK-UGKGYDQZSA-N 379.412 2.876 30 1 GFEF CS(=O)(=O)Nc1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1 73163013 JSPMVUVSBNIUSF-UHFFFAOYSA-N 379.821 2.575 30 1 GFEF C[C@@H]1C[C@@H]2O[C@@H]2C[C@H](O)/C=C/C(O)=C\c2c(Cl)c(O)cc(O)c2C(=O)O1 238765050 NZMLRMZZFPSQHJ-LIWZNPAKSA-N 382.796 2.674 30 1 GFEF C#Cc1ccc(-c2ccc(C(=O)N3CCC[C@H](NS(=O)(=O)C=C)C3)o2)cc1 621485683 FLSRQQDRTIHUKH-KRWDZBQOSA-N 384.457 2.595 30 1 GFEF COC(=O)[C@@H](Cc1ccc(C#Cc2cc(Cl)ccc2OC)cc1)NC(C)=O 587905788 HYNQYJNXESUWFZ-LJQANCHMSA-N 385.847 2.969 30 1 GFEF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C#N)c2[nH]1 587266628 LZKARKFYQPEGEA-VFZGTOFNSA-N 382.336 2.785 30 1 GFEF O=C1C=C[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2c(O)ccc(O)c21 962731995 VQZJQVUPIVVVTJ-CWTRNNRKSA-N 389.329 2.740 30 1 GFEF CC(C)CNC(=O)c1c(N)n(/N=C\c2ccccn2)c2nc3ccccc3nc12 12466882 QRAQYDXSGSMJIT-ROTLSHHCSA-N 387.447 2.830 30 1 GFEF O=C1C([N+](=O)[O-])=CC=C/C1=C\Nn1cnc2scc(-c3ccccc3)c2c1=O 15961088 OZXCMYGSWXVPCA-UKTHLTGXSA-N 392.396 2.852 30 3 GFEF C=C1[C@@H](OC(=O)C(C)(C)[C@@H](C)O)C[C@@H]2C[C@@H]1[C@]21CO[C@@]2(C[C@H](C)C(=O)O2)C1 169290831 ZRQVIGLTTXPLCI-UKCYCTBRSA-N 378.465 2.587 30 1 GFEF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C#N)c4oc5ccccc5c4c3)C[C@H]12 3786220 YLVNMCCCLPZFNF-QOJFYFMMSA-N 388.379 2.865 30 1 GFEF CC1(C)[C@H]2CO[C@]3(C)[C@]4(O)C5=C(O[C@H](c6ccccc6)CC5=O)[C@@]1(C)C(=O)[C@@]234 2356329592 HUXKCHNUULTJQN-NWXVWICESA-N 380.440 2.736 30 1 GFEF CC1=CC(=O)[C@]2(C(C)C)C(=O)C3=C([C@H]12)[C@@H](O)[C@H]1OC(=O)[C@@]32CCCC(C)(C)[C@H]12 104355677 IEPYKUBVROCHOQ-QUPQRCPNSA-N 384.472 2.766 30 1 GFEF in-man CC(=O)O[C@@H]1CC(=O)C(C)(C)[C@@H]2CC[C@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@H]4[C@@]12C 2356783313 LFDBTGJYHYPDTA-NRAPJUGMSA-N 388.460 2.733 30 1 GFEF CC(C)(CO)C(=O)NCCC1=CC(=O)c2nccc3c2c1nc1ccccc13 238762697 NWYDXNNQPKYQDB-UHFFFAOYSA-N 375.428 2.888 30 1 GFEF CCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1 95552776 XEIFWANZRHHSLJ-SFFUCWETSA-N 389.558 2.834 30 1 GFEF Cc1ccc(-c2c(C(=O)CF)n(CCCNCC#N)c3ncnc(N)c23)cc1 58639057 CCURGKYXBXHODK-UHFFFAOYSA-N 380.427 2.644 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2nc(O)oc2c1 587888717 PPVWZENWULQWCQ-UHFFFAOYSA-N 376.199 2.946 30 1 GFEF CCc1[nH]c(=N)[nH]c(=N)c1C#C[C@@H](C)c1cc2c(c(-c3ccncc3)c1)OCO2 1857588285 BFKKZVMQJNNEFK-CYBMUJFWSA-N 387.443 2.810 30 1 GFEF CC[C@H](C)C[C@@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(C=CC(=O)O)OC=C2C1=O 2356423139 OLWIMRNZAPOZHB-QRQYBIJMSA-N 388.416 2.878 30 1 GFEF N#C[C@@H](c1ccnc(NCCCN2CCOCC2)n1)c1nc2ccccc2s1 140953740 JMXRTPDXTLQHQQ-HNNXBMFYSA-N 394.504 2.876 30 1 GFEF Cc1cc(C)n2c(SCC(=O)[C@@H](C#N)c3nc4ccccc4[nH]3)nnc2n1 18124869 KLZZBNOXYHEURB-GFCCVEGCSA-N 377.433 2.586 30 1 GFEF C=C(C)[C@@H]1CC(=O)C2=C(C(=O)C(O)=C(C(C)C)[C@H]2O)[C@@]1(C)CCC(=O)OC 2356368282 OFSSRDHKPIVTDU-SVLFDBIPSA-N 376.449 2.819 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OCC(C)C)[C@@H]12 2356380579 KUZVRJLUUMQMAV-LTSQPVHESA-N 378.465 2.955 30 1 GFEF C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1 27207906 SJHFVTKSHKPNHU-KOWBDXASSA-N 385.445 2.795 30 1 GFEF C=C[C@]1(C)O[C@]2(C)C(=O)C[C@@H]3C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@H]2CC1=O 2356511654 GQTQBQHCRGHKIS-DIICHBHKSA-N 392.492 2.613 30 1 GFEF C=C1[C@@H](OC(=O)C(C)(C)[C@H](C)O)C[C@H]2C[C@@H]1[C@@]21CO[C@@]2(C[C@@H](C)C(=O)O2)C1 238737420 ZRQVIGLTTXPLCI-JPTINNESSA-N 378.465 2.587 30 1 GFEF Cc1ccc(/N=C/c2ccc(B3OC[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O3)cc2)cc1 653895790 URKMFWVLGSICLJ-VESYCIHASA-N 393.248 2.733 30 1 GFEF Cc1cc(Sc2ccccc2Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N 13763082 CRTOQYSLMKNLKB-UHFFFAOYSA-N 397.909 2.617 30 1 GFEF C=C1[C@@H](O)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OC(C)=O)[C@]4(C)[C@@H]2C[C@H](O)[C@@H]1C3 2356496896 QZRUYZIMZLHTFV-FNYPRCHBSA-N 392.492 2.523 30 1 GFEF O/N=C(\NCCN1CCOCC1)c1cccnc1Oc1ccc(Cl)cc1 72103145 VJEXPAHCJSQMAN-UHFFFAOYSA-N 376.844 2.585 30 1 GFEF COc1cccc(-c2nc3c(N)nc(C#CC4(O)CCCCC4)nc3n2C)c1 13861457 KXDJNDHBQIPNEE-UHFFFAOYSA-N 377.448 2.668 30 1 GFEF N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc(-c2ccccc2)cc1=O 38345979 AXTAKMISOCFYNR-HXUWFJFHSA-N 385.471 2.758 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CNCCO)cc1 587884592 ODOYAYATYXYJAJ-UHFFFAOYSA-N 391.298 2.786 30 1 GFEF Cn1nc(C2CC2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587881514 NPSZMJAZOVMLCQ-UHFFFAOYSA-N 377.275 2.897 30 1 GFEF N#Cc1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2c1 586946254 HWGTWDHIRSKUBT-HNNXBMFYSA-N 382.445 2.559 30 1 GFEF Cc1ccc2c(/C=C3\Oc4c(ccc(O)c4CN4CCNCC4)C3=O)c[nH]c2n1 219744160 MNPGLCAYZJWXPV-GRSHGNNSSA-N 390.443 2.598 30 1 GFEF CC(C)C[C@@H](NC(=O)c1ccc(-c2csc(N(C)C)n2)cc1)C(=O)NCC#N 82061404 WHYIQYMIKPXHCL-MRXNPFEDSA-N 399.520 2.660 30 1 GFEF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1 586925725 IVKZEPCQRWQAFB-UHFFFAOYSA-N 388.836 2.702 30 1 GFEF CC[C@@H](C)C(=O)C1=C(O)[C@@](O)(C(=O)/C=C/C(C)(C)O)[C@H](CC=C(C)C)C1=O 1642676719 UMZHVTLLWSASEJ-IWQXSSKLSA-N 378.465 2.596 30 1 GFEF CC(=O)NC[C@H]1CN(c2ccc(/C=C/c3cncc(C#N)c3)c(F)c2)C(=O)O1 13648778 SXWRSZAKWMQABJ-DCKQQPRJSA-N 380.379 2.724 30 1 GFEF N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(Cl)cc1 1857566336 VCTRQTWYPKTTDS-UFFVCSGVSA-N 385.836 2.795 30 1 GFEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1OC 587890158 SFBWIHQSGFYKCD-UHFFFAOYSA-N 380.231 2.511 30 1 GFEF O=Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc2nccnc12 587888065 FRWRLQYEPVMSIX-UHFFFAOYSA-N 399.237 2.855 30 1 GFEF C=C[C@]1(C)C=C2[C@H](O)[C@@H](OC(C)=O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]2(O)CC1 1772651886 SSVBHOGUFFNAFY-UQPMZEOESA-N 378.509 2.740 30 1 GFEF CC/N=C(\NCC)N/N=C/c1ccc(OCc2cn3cc(C)ccc3[n+]2C)cc1 26828025 YHBKTLIDGOEFAK-DHRITJCHSA-N 393.515 2.560 30 1 GFEF C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Cc3ccccc3)cc2)s[nH]c1=O 34802742 ZTFDTHJKAMTRHZ-ZDUSSCGKSA-N 382.489 2.857 30 1 GFEF N#Cc1nc2nc(/C=C/c3cccc(I)c3)[nH]c2nc1C#N 587183868 KGGNNKXDXNTOGS-SNAWJCMRSA-N 398.167 2.871 30 1 GFEF C=CCN1C(=O)S[C@@H](Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C1=O 587039968 YOSDOYBHTBDYHU-YFKPBYRVSA-N 391.762 2.769 30 1 GFEF CN(C)CC[C@@H]1C(=O)c2cncn3c4c(c(c23)C1=O)C1=C(CC4)C(=O)C=CC1 45392588 CFRXFKXGOGITOE-CQSZACIVSA-N 375.428 2.510 30 1 GFEF C=CC[C@H]1C[C@]2([C@H](C)Cc3cc(C(N)=O)c(OC)cc3F)OCOC2=CC1=O 1857549386 WTVZWMIYFHBWAJ-RRMDADRESA-N 389.423 2.904 30 1 GFEF CN1CCN(C(=O)COc2ccc(C(=O)/C=C/c3ccccc3F)cc2)CC1 1857568258 KNGQKIYKRANICL-DHZHZOJOSA-N 382.435 2.875 30 1 GFEF CC1CCN(S(=O)(=O)N2CCC[C@@H](/C(O)=N/Cc3cccs3)C2)CC1 6755615 OHBFVPMCTMEQGO-OAHLLOKOSA-N 385.555 2.893 30 1 GFEF Cn1cnc([N+](=O)[O-])c1/C=C1\Oc2ccc(I)cc2C1=O 28958507 QOGYVDPUFLYUHT-WZUFQYTHSA-N 397.128 2.549 30 1 GFEF C=C1C(=O)C[C@@H]2C(=C)C(=O)O[C@@H]2C=C(COC(=O)CC(C)C)CC[C@H]1OC 2356477265 YYNHEPWGKCPFEP-BHIYHBOVSA-N 376.449 2.924 30 1 GFEF CCCCCCCCOC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1 49757107 HSPJKRGBHPECPO-CABCVRRESA-N 385.486 2.927 30 1 GFEF C=CC(C)(C)c1cc(-c2ccc(N3CCOCC3)nc2)nc2ncnc(N)c12 27986998 HIQJSYOKDQNCJK-UHFFFAOYSA-N 376.464 2.969 30 1 GFEF COc1ccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c(=O)c3ccccc32)cc1 473169313 NGSHUNXXQUNUDS-GRSHGNNSSA-N 379.368 2.768 30 1 GFEF CC1(C)Cc2nc(O)c(C#N)cc2[C@]2(C1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962892524 GCPWTCHAAAGAQZ-HRAATJIYSA-N 381.407 2.613 30 1 GFEF Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(C#N)cc3)n2)n[nH]1 169312488 KGYVTIPESOORDH-UHFFFAOYSA-N 389.467 2.619 30 1 GFEF C=CCNC(=O)[C@H](N(CC=C)C(=O)c1cccnc1)C(Cl)(Cl)Cl 28953201 VUWLOAZPSIAARM-LBPRGKRZSA-N 376.671 2.751 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)Cc1ccccc1)C[C@@]1(C)[C@@H]2C(=C)CC[C@H]1O 2356531016 OQKOJUYNLYSZKY-BRFRPSKESA-N 382.456 2.976 30 1 GFEF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNC[C@H](O)c3ccccc3)C(=O)O[C@@H]1C2 82051884 JVUZHTFMWZBZKT-OTQHPHKTSA-N 385.504 2.837 30 1 GFEF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(C#N)cc1)C(C)(C)C 13588293 UQNRUULZGWBZMV-IEBWSBKVSA-N 387.480 2.926 30 1 GFEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(=O)O 59789354 MSUMOHDXPKCNSB-NQTWAVMESA-N 376.493 2.941 30 1 GFEF endogenous,in-man COc1ccc2c(c1OC)[C@@H]1[C@H]3Cc4ccccc4CN3[C@H](C#N)[C@H](C2)N1C 28880475 BAATZYWBTQHNKK-JYLXEMOASA-N 375.472 2.934 30 1 GFEF COc1cc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)ccc1-c1ccc(F)cc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c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95875262 XTERHJHICNBKCV-ZRBLBEILSA-N 395.547 2.791 30 1 GFEF C=C(C)[C@H]1C/C=C(\C(=O)OC)CC[C@H]2O[C@]2(COC(=O)CC)[C@@H](OC(C)=O)C1 238766633 VFFHZAXWULNQSA-DPWSJWHHSA-N 394.464 2.875 30 1 GFEF C=CC[N@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 253687042 HPYWWIDPSXNWLB-DYXDWXSYSA-N 375.492 2.793 30 1 GFEF NC(=O)COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886823 ZTYRJKWIIXPXIB-UHFFFAOYSA-N 391.254 2.568 30 1 GFEF N/C(=N\C(=O)CC(c1ccccc1)c1ccccc1)NCCCc1cn[nH]c1 169327554 VOCOJUGNHXJRKH-UHFFFAOYSA-N 375.476 2.995 30 1 GFEF CCN(CC)C1=CC(=O)/C(=C/NN/C=C2\C=CC(N(CC)CC)=CC2=O)C=C1 103991131 QASJOKJCRIAHAS-YTEMWHBBSA-N 382.508 2.578 30 3 GFEF O=C1COc2cc(C#C[C@H]3CCCCN3C(=O)COc3ccccc3)ccc2N1 299859675 YGEAUBQKGPCBLL-GOSISDBHSA-N 390.439 2.829 30 1 GFEF CN(C)CCCn1c(N)c(-c2nc3ccccc3o2)c2nc(C#N)c(C#N)nc21 653687107 QGSBOOIMMJYKKD-UHFFFAOYSA-N 386.419 2.517 30 1 GFEF COc1c(C(C)C)cc2c(c1OC)[C@@]13C=CC(=O)C(C)(C)[C@@H]1[C@H](OC3=O)C2=O 13485320 DCGPWGGQZOPSKB-DXIQSLLYSA-N 384.428 2.968 30 1 GFEF CNS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)c1 13588555 OUTMNADPPHQKCO-UHFFFAOYSA-N 395.893 2.922 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(OC)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3 2356479097 CKIYXPLLXPJWGV-DNUSTOCVSA-N 394.464 2.539 30 1 GFEF CC(C)=CC(=O)O[C@H](CCC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 1565855 XZDWDACMRHBQDH-MRXNPFEDSA-N 388.416 2.832 30 1 GFEF biogenic COC1=C[C@]2(Oc3ccc(-c4ccccc4C#N)cc3C2=O)C(OC)=C[C@@H]1O 73166544 PEMMMXHCQNUQQN-JTSKRJEESA-N 375.380 2.974 30 1 GFEF C=CCOC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1 13118626 ARHBDZRENFYZRK-HNAYVOBHSA-N 376.405 2.648 30 3 GFEF Cc1cccc(Nc2[nH]c(=N[C@@H]3CCCC[C@@H]3N)c(C#N)cc2C(=O)N(C)C)c1 1857598139 JIUNBHMDVYAZCR-RBUKOAKNSA-N 392.507 2.811 30 1 GFEF COC[C@H](O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356414675 NFALXEQTFWVCDH-CLLVXFRMSA-N 392.536 2.738 30 1 GFEF COC(=O)/C=C1\SC(N/N=C/c2ccc(OCc3ccccc3)cc2)=NC1=O 211359114 BFMQAPOKXLLPCW-NHJUXKLCSA-N 395.440 2.875 30 1 GFEF N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+](=O)c2ccc(Cl)cc2n1O 377845817 VHHOKZNOWQMGOU-UHFFFAOYSA-O 392.760 2.540 30 1 GFEF COC1=CC(=O)C=C(OC)C12N[C@H](C)Cc1ccc(F)c(Br)c12 587809316 IPTFHLZKXCPYMZ-SECBINFHSA-N 382.229 2.961 30 1 GFEF N#Cc1ccc(N(CC(=O)N2CCC(CN)CC2)Cc2ccc(F)cc2)cc1 1772632950 VCJBZNNAMJPDEP-UHFFFAOYSA-N 380.467 2.901 30 1 GFEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(-c3cn[nH]c3)nc2)n1 204957167 IUCFHNFNVMSOPU-PXAZEXFGSA-N 376.424 2.766 30 1 GFEF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(CS)CCc2ccccc2C1 26173007 DFQLTRPEOGMXFA-UGKGYDQZSA-N 383.513 2.992 30 1 GFEF COc1ccc(COc2ccc(N3CCCN([C@H](C)C(=O)NO)C3=O)cc2)cc1 40875493 MSKYNCJNXIREMX-OAHLLOKOSA-N 399.447 2.800 30 1 GFEF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1 586940833 HLZPRBPCONOOJX-SREVYHEPSA-N 387.852 2.882 30 1 GFEF CCOC(=O)c1nn(C(=O)CNc2ccccc2Cl)c(OCC)c1C#N 587875069 NZQFAUCJQAKVFP-UHFFFAOYSA-N 376.800 2.736 30 1 GFEF Cc1c([C@@H]2NCCc3c(C(=O)O)cccc32)c(=O)n2c([nH]c3ccccc32)c1C#N 963131832 OPZDYARTBTXXLD-HXUWFJFHSA-N 398.422 2.894 30 1 GFEF CC(C)c1cccc(C(C)C)c1O/C(O)=N/S(=O)(=O)N1CCN(C)CC1 13747580 CGTKWYNATIKFKR-UHFFFAOYSA-N 383.514 2.718 30 1 GFEF COc1ccc(NC2=C(N3CCN(C)CC3)C(=O)c3ccccc3C2=O)cc1 169304365 KUQLWIUBNGTWAY-UHFFFAOYSA-N 377.444 2.645 30 1 GFEF COc1cc([C@@H]2C(O)=CC(=O)[C@H]2[C@H](O)c2ccc(OC)c(OC)c2)ccc1O 1857557957 KTGSKPDLLMSGLO-NJDAHSKKSA-N 386.400 2.876 30 1 GFEF COc1ccc(-c2ccc(S(=O)(=O)[C@@H]3CCCCN(O)C3=O)cc2)cc1 29129734 NUHXWSDHKIQRIT-GOSISDBHSA-N 375.446 2.906 30 1 GFEF CCCC1=CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1ccc(O)cc1OC)[C@H](O)C2 2356800137 PSIWQVHAFPJMLL-NQIIRXRSSA-N 388.416 2.661 30 1 GFEF Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)s1 72128509 SFILCAGTUAPXLG-LSDHHAIUSA-N 398.488 2.858 30 1 GFEF O=C(Cn1ccc(-c2ccc(C(=O)NO)s2)n1)Nc1cccc2cc[nH]c12 40764218 XJCXNPWJWGZOOG-UHFFFAOYSA-N 381.417 2.851 30 1 GFEF Cc1nn(-c2ccc(-c3nnc(S)o3)cc2)c(=O)n1/N=C/c1ccccc1F 98085405 WUPCKPSDLYELSW-KEBDBYFISA-N 396.407 2.702 30 1 GFEF O=C1C(=O)c2cccc3c2C(=C1Br)OC[C@H]3n1cc(C2CC2)nn1 96934563 NJAYSRXAHHPUNP-GFCCVEGCSA-N 386.205 2.604 30 1 GFEF C/C(=N\NC(N)=S)c1ccc2ncc(Cc3cc4cccnc4cc3F)n2n1 96169124 AYRPALIPCUTNCL-BHGWPJFGSA-N 393.451 2.565 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](O)C(=O)O)cc1 587883791 YFWHXRPNOFODSN-GOSISDBHSA-N 392.238 2.822 30 1 GFEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1/C=c1/[nH]c(=O)c(=C)[nH]c1=O 14559577 YXEBXGSIECYEQC-DEDYPNTBSA-N 389.499 2.756 30 1 GFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OC[C@@H]3CC3(F)F)nc2)cc1 169706417 VQHJKNXQVGVPEG-LIRRHRJNSA-N 385.414 2.978 30 1 GFEF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCC#N 4043452 CHJWAQUHFXPVNP-PZJWPPBQSA-N 392.459 2.883 30 1 GFEF N#CCCCN1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1 222072143 QTQFJJDJDQNWSL-UHFFFAOYSA-N 391.479 2.734 30 1 GFEF O=CC(C=O)c1ccc(-c2nc3ccnc(Br)c3[nH]2)cc1[N+](=O)[O-] 587262114 OLIBAUJSRYUYSV-UHFFFAOYSA-N 389.165 2.777 30 1 GFEF Cc1ccnc2c1CCN[C@]2(CC#N)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 963069331 DPCTWSIMOHPSRB-HSZRJFAPSA-N 389.308 2.992 30 1 GFEF C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)N(C)OC)[C@H]4CC[C@]3(C2)[C@@H]1O 103144665 JLSMQGMKPZYEAE-JJAPNAJXSA-N 392.540 2.852 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(OC)C[C@H](OC)[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)O3 2356479098 CKIYXPLLXPJWGV-LPCQMJKOSA-N 394.464 2.539 30 1 GFEF CS(=O)(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 73224269 SBZWCADMWCTYJD-QFIPXVFZSA-N 397.496 2.691 30 1 GFEF CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C3CC3)cc21 144427248 BBYGAEPKKAXIBP-GFCCVEGCSA-N 396.476 2.635 30 1 GFEF C[C@@H](O)[C@H](N[C@H]1CCCCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO 1772654927 KQAANAZKFRTBEW-XGRCMKMKSA-N 378.472 2.698 30 1 GFEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=N)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356819311 FBDAUKFOQZIGLW-RXNOQTQXSA-N 377.554 2.889 30 1 GFEF CC1=C2[C@H]3OC(=O)[C@@H](CNCc4ccc5c(c4)OCO5)[C@@H]3CC[C@@]2(C)C=CC1=O 82051185 FSFZJIGZOHMILJ-BAHGIXHPSA-N 395.455 2.918 30 1 GFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@]3(OC)C[C@@H](OC)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3 238755057 CKIYXPLLXPJWGV-QVSUAUBNSA-N 394.464 2.539 30 1 GFEF CCNC(=O)Nc1cn(-c2ncc(C#N)cn2)c2cc(-c3cccnc3)cnc12 653765521 HVALHPHVMUTEAB-UHFFFAOYSA-N 384.403 2.891 30 1 GFEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2N(C)C(=O)[C@H]1[N+](=O)[O-] 587470225 JNFODUJAUXQWAE-TZIWHRDSSA-N 396.399 2.827 30 1 GFEF COc1ccc2nc(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)ccc2c1 1772585442 JHECSTMFVMTZND-WEVVVXLNSA-N 384.413 2.595 30 1 GFEF C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(F)cc1F 13863201 YKYVREYREMAPJP-JTQLQIEISA-N 394.334 2.801 30 1 GFEF Cn1cc(C(=O)c2nn(-c3ccccc3)nc2NC(=O)CC#N)c2ccccc21 71318658 LEDJJJUVLMNVGH-UHFFFAOYSA-N 384.399 2.842 30 1 GFEF CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N(C)C)n2)cc1)C(=O)NCC#N 82061403 WHYIQYMIKPXHCL-INIZCTEOSA-N 399.520 2.660 30 1 GFEF O=C1/C(=C/c2ccc(O)cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1 299870421 WGBPZGIYBGZHKX-KAVGSWPWSA-N 385.397 2.765 30 1 GFEF CN[C@H](CO)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882978 QGGLVYXJMCBQAX-LJQANCHMSA-N 391.298 2.957 30 1 GFEF O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)c2[nH]cnc21 27183848 VXUHEAIMNAGXNA-UHFFFAOYSA-N 399.575 2.956 30 1 GFEF CCOC(=O)C(=NNc1ccccc1)N1C(=S)N(C)N=C(C)C=C1S 2356854414 RONNRRBHHYQQNH-UHFFFAOYSA-N 377.495 2.655 30 1 GFEF N#Cc1nc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2nc1C#N 587116179 RLEMZHYOBJKGRP-UHFFFAOYSA-N 394.114 2.940 30 1 GFEF CC1(C)C(=O)c2ccc(C#N)cc2[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1O 13832184 GWLZNTNVUVMXDZ-AEFFLSMTSA-N 379.372 2.521 30 1 GFEF CC(C)c1ccc(NC(=O)C[n+]2ccn([C-]3C(=O)c4ccccc4C3=O)c2)cc1 169691813 AVDXHJHJYJYJAQ-UHFFFAOYSA-N 387.439 2.997 30 1 GFEF COCC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(C#N)c4)cc3[C@@H]21 95877752 ZTZUKMJFVHEPTC-NQSCKRDGSA-N 377.444 2.548 30 1 GFEF N#Cc1cccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)c1 1857590957 MSMBNBIJYWKDCU-UHFFFAOYSA-N 398.430 2.638 30 1 GFEF O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1cccnc1 28604482 PDBWIKNMAPJBLG-FQEVSTJZSA-N 391.427 2.854 30 1 GFEF COCC(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(C#N)cc4)cc3[C@@H]21 95878589 ASHOASMCQGUUAE-PIPMEXSNSA-N 377.444 2.548 30 1 GFEF N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cn1 473201017 PQYCEXRLWIJBBP-UHFFFAOYSA-N 395.375 2.952 30 1 GFEF C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C 1857753523 CLVSSCHOWZMDKP-JCZVIEIASA-N 376.493 2.804 30 1 GFEF CC(=O)OC[C@]12[C@@H]([C@H](O)CC[C@]13CO3)[C@@](C)(CCc1ccoc1)[C@@H](C)C[C@H]2O 2356560653 ZOXZWJYXOYGDGC-LJZXKFISSA-N 392.492 2.709 30 1 GFEF N[C@H](C(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885026 UHNQVAMZDFLOKI-SFHVURJKSA-N 391.254 2.788 30 1 GFEF C=C(CN(C)C)c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587190101 GEPXSFCDJWQFME-UHFFFAOYSA-N 386.477 2.947 30 1 GFEF CCOC(=O)c1n[nH]c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587890878 YGTHMQBYQGHCAX-UHFFFAOYSA-N 394.258 2.912 30 1 GFEF COc1ccc(C2(C#N)CCN([C@H](C)C(=O)NO)CC2)cc1OC1CCCC1 13588511 NSYYFQMQNAQQGB-OAHLLOKOSA-N 387.480 2.768 30 1 GFEF C[C@@H](c1ccc(F)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13735659 XXIGJGUCZPOAQV-RZAIGCCYSA-N 391.464 2.993 30 1 GFEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C([C@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@@H](O)[C@@H]12 2356313367 WVAHZAIOYXAFBA-BJLLYVFTSA-N 392.492 2.998 30 1 GFEF CC[C@H](C)[C@@H]1OC(C)(C)O[C@]1(C)C=CC1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@@H]2CO1 2356459347 IWEMHAGFVAXHLO-IRUWMEFTSA-N 392.492 2.650 30 1 GFEF CCCCCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O 43511585 UHBINPARKZSORT-LTFPLMDUSA-N 376.534 2.504 30 1 GFEF N#Cc1nc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c2nc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c1cccc([N+](=O)[O-])c1 79972126 GMDAIJMSZZCIMY-NVXWUHKLSA-N 385.376 2.673 30 1 GFEF CC(=O)OC[C@@]12C(=O)C=C(C)[C@](C)(CCc3ccoc3)[C@H]1[C@@H](O)CC[C@]21CO1 238764717 GYHZFNZXWDGMAW-WFMNFSIZSA-N 388.460 2.837 30 1 GFEF C=C([C@H](O)C=C[C@](C)(O)COC(C)=O)[C@@H]1CC(=O)[C@@]2(C)[C@H]1[C@H]1[C@@H](C)CC[C@H]12 2356335502 BAUKOQHCLSHMHU-DEZHIPOCSA-N 376.493 2.661 30 1 GFEF CSCC[C@H](/N=C1/c2c(O)cccc2Cc2cc(CO)cc(O)c21)C(=O)O 103133041 OJAUVDIYRSMGLX-MPHHAOFMSA-N 387.457 2.538 30 1 GFEF 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](O)C3 28638712 AFWHPJJUZOPPFV-FQQBCUCGSA-N 376.493 2.638 30 1 GFEF biogenic,in-vitro CCN(CCOC)Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12 136855524 YJLTWAVCCZENNV-MDZDMXLPSA-N 394.475 2.988 30 1 GFEF CC(C)C[C@H](NC(=O)c1cc(Br)c(Cl)s1)C(=O)NCC#N 82065574 LANVCLHTBWYLLU-VIFPVBQESA-N 392.706 2.948 30 1 GFEF COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@H](C(C)(C)O)[C@H]2O 95099538 UUOVFPDXGVDPEN-FGMZYGIMSA-N 386.400 2.568 30 1 GFEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCOCC2)s1 587918996 FAPVYHAGLJIBRH-UHFFFAOYSA-N 397.905 2.831 30 1 GFEF CC(C=CC1CC1)=C[C@@H]1[C@H](OC(=O)CC(C)C)[C@](C)(O)[C@@H]2[C@H]3O[C@H]3CCN21 2356423906 FVENWVCWGJLLSW-BKTYZNRSSA-N 375.509 2.832 30 1 GFEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(CSC(N)=N2)C2(COC2)CO3)c1 220714314 SUTVFEFTMJCRDP-NRFANRHFSA-N 377.469 2.786 30 1 GFEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnn1[C@H](C)C(=O)O 587881746 ZGWOYSOALAOLQA-GFCCVEGCSA-N 394.258 2.854 30 1 GFEF Cc1ccc(NC(=O)CN2CCN(CCOc3ccc(C#N)cc3)CC2)cc1 19536831 PGWPUUKVBSAZOZ-UHFFFAOYSA-N 378.476 2.502 30 1 GFEF N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OCC=CCOc1cccc(c1)N3 1857743631 GVZMICFSQXWBIZ-SFHVURJKSA-N 388.431 2.888 30 1 GFEF N#Cc1cccc(C(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C[C@@H](O)[C@@H]2O)c1 2356286512 CBJLYTSHOMUGTL-MLHJIOFPSA-N 390.361 2.585 30 1 GFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N(C)CC(F)(F)F)n2)cc1 113409629 LBIDVNVDISNGHW-CQSZACIVSA-N 390.409 2.942 30 1 GFEF CC[C@@H](C)C(=O)O[C@H](C=CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356601347 TUMGOWVNVIUJQW-BDJLRTHQSA-N 388.416 2.688 30 1 GFEF CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2NC2CCCC2)nc1 28883828 XSOWNZAAETXZIC-UHFFFAOYSA-N 381.408 2.835 30 1 GFEF C=C1C[C@]23C[C@@]1(OC(C)=O)CC[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@H](O)[C@@H]3O 238779096 ZQHDTFNARRKDOJ-XTUDMUHBSA-N 392.492 2.667 30 1 GFEF Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)N=c2ccc(C#N)c[nH]2)c(C)n1 473135854 UFIPVUPQYNWFFZ-WMZHIEFXSA-N 399.454 2.757 30 1 GFEF CCOC(=O)[C@H]([C@H]1CCC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3)[N+](=O)[O-] 587432345 JOLPUYHIOYCAJE-DRSYHCTBSA-N 389.404 2.580 30 1 GFEF CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)CC(=O)c2ccc3c(c2O1)CCCC3 587505273 LQJGKUDZMPAFIY-KKSFZXQISA-N 385.416 2.535 30 1 GFEF CNC(=O)Cc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880074 PJNVBESCDAKQNA-UHFFFAOYSA-N 389.282 2.992 30 1 GFEF COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N\NC(=S)NC(C)(C)C 12369819 CYNLZIBKERMMOA-UKWGHVSLSA-N 395.435 2.534 30 1 GFEF C=C1CC[C@@H]2[C@H]([C@@H]3C(COC(C)=O)=CC[C@H](OC(C)=O)[C@H]13)[C@@]2(C)C(=O)OC 2356659973 ZZQRHVKJGRBOAO-JJLSHILTSA-N 376.449 2.819 30 1 GFEF CC(C)NC(=O)c1cn(Cc2ccc(F)cc2)c2cnc(C(=O)N(C)O)cc12 35261540 WYNOLTYCXPPBAP-UHFFFAOYSA-N 384.411 2.823 30 1 GFEF C=CCCCCCCCC[C@H](C(=O)OC)[C@@](O)(CCC(=O)OC)C(=O)OC 84604899 PYMFODJLNHATSF-UZLBHIALSA-N 386.485 2.940 30 1 GFEF COc1ncnc(OC)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880185 GTLMUIKCIASNAT-UHFFFAOYSA-N 380.231 2.511 30 1 GFEF N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cc1 13493552 SYBIKAPEJWFEAV-UHFFFAOYSA-N 381.386 2.600 30 1 GFEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(N3CCN(CC)CC3)cc2)C[C@H]1C 1857651784 IUFKFTQVOMAGKU-IIBYNOLFSA-N 385.508 2.913 30 1 GFEF CC(=O)C[C@H](C)C(=O)C1=C(O)[C@@]2(C[C@@H](C)C(C)=C[C@H]2/C=C/C(=O)O)OC1=O 1857753994 JOZRZQMZAIQZPI-MAANMWGLSA-N 376.405 2.522 30 1 GFEF CN(c1nccc(-c2cccnc2)n1)[C@H]1CCc2ccc(C(=O)NO)cc2C1 113783510 DZFHQEGFDAYUAR-SFHVURJKSA-N 375.432 2.651 30 1 GFEF CC(=O)O[C@@H]1C[C@](C)(OC(C)=O)C[C@H]2CC(=O)C3=CCCN(C)CCC[C@@]321 2356745545 JPBLUZJDSPCKOV-OTNPHJDUSA-N 377.481 2.651 30 1 GFEF CCC#CCOC(=O)[C@H](C)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82083956 CQPQNMACHBYROE-LBPRGKRZSA-N 387.417 2.793 30 1 GFEF C=CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@H](c1ccccc1)CN2 82208455 WQLJMBPLTRJWGF-SFHVURJKSA-N 390.443 2.529 30 1 GFEF Nc1ccnc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc12 587089217 LNGAMKSDTHUZGQ-UHFFFAOYSA-N 378.179 2.622 30 1 GFEF C[C@]1(C(=O)NC2CCCCC2)CCCC(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 1772647282 VJRVXUNDVQIEIC-LSCADSNKSA-N 376.413 2.742 30 1 GFEF COc1ccc(NC2=NNC(=C3C=CC(=O)C=C3)c3ccccc32)cc1C(N)=O 18122298 LRYZOKBAFSYMKN-UHFFFAOYSA-N 386.411 2.577 30 3 GFEF Nc1nc(C#C[C@](O)(c2ccccc2)C(F)(F)F)cn2nc(-c3ccco3)nc12 28136936 LXMJVAXBNDITNB-SFHVURJKSA-N 399.332 2.768 30 1 GFEF COc1cc(/C=N/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccccc2)ccc1O 29038245 HEJKCHSWUQRZRU-TUDXGXLOSA-N 399.428 2.714 30 1 GFEF CC1=C(c2c(C)cc(O)c3c2C(=O)C=CC3=O)C(=O)c2c(O)ccc(O)c2C1=O 85861231 DJMFNFTVTTXJRW-UHFFFAOYSA-N 390.347 2.900 30 1 GFEF CC(C)n1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21 199371098 MQHAWRVUQAHXHW-GOSISDBHSA-N 390.491 2.626 30 1 GFEF C=CCNS(=O)(=O)c1cccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587448910 MYISTZXVLWQNCW-UTKZUKDTSA-N 399.468 2.822 30 1 GFEF C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2c3ccccc3nc-2c1O 102817619 MROLRFQIDOEEIP-ZDUSSCGKSA-N 398.488 2.815 30 1 GFEF Cc1ncnc(N2CCC(O)(Cc3ccccc3)CC2)c1C#Cc1ccc(N)nc1 149231794 NLQHIZHRKYGMLL-UHFFFAOYSA-N 399.498 2.736 30 1 GFEF CC1=CC(=O)[C@]2(C)C(=O)C3=C(O)C(=O)C4=C(Oc5c(O)cc(C)cc5O4)[C@@]3(C)[C@H]12 96085324 VNWAFOIGZWHSSN-BVYCBKJFSA-N 394.379 2.819 30 1 GFEF in-vitro COC1=C[C@H](C)[C@@H]2C[C@@H]3O[C@@H](O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C 14613610 BDQNCUODBJZKIY-OYFXWDRVSA-N 390.476 2.611 30 1 GFEF endogenous,in-man C=CCN1C(=N)S/C(=C\c2ccc(-c3ccc4c(c3)C(=O)NC4=O)o2)C1=O 205688279 DZBGMIHLSYFEQH-LACDJDQNSA-N 379.397 2.867 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(c1)OCCO2 587889339 XZHXOLVMUMDIJW-UHFFFAOYSA-N 377.227 2.870 30 1 GFEF Cc1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1 168505869 HLGOWWVTJCMDPL-LBPRGKRZSA-N 396.394 2.728 30 1 GFEF CC(C)C[C@H](C(=O)CS)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C 34801667 DIXLCLWTVQJIDG-CZUORRHYSA-N 379.526 2.712 30 1 GFEF CCCCCCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)(O)OCCN 95635961 NPAZKTOOMVQLIH-MRXNPFEDSA-N 397.449 2.904 30 1 GFEF in-vitro COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4CCCCN(C)C[C@H]34)cc2)cc1 95877171 WJPROCFBRYRJTF-SDHSZQHLSA-N 390.527 2.949 30 1 GFEF CC1=CC(=O)[C@H]([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)C(=O)O1 587834185 QUDRRUVTFFRHCA-UQNYDYMRSA-N 382.229 2.984 30 1 GFEF COC(=O)[C@@H](C)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885463 JPQDZJFGZDBTHJ-GFCCVEGCSA-N 394.258 2.634 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(n1)NCCO2 587889839 ZIZTVCHMFGKDFC-UHFFFAOYSA-N 376.243 2.903 30 1 GFEF N#Cc1ccc(CC(=O)Nc2cncc(C(=O)c3c[nH]c4ncncc34)c2)cc1 205606012 FEGSCTMTSIOTIG-UHFFFAOYSA-N 382.383 2.637 30 1 GFEF CCCCCCCCCCCC(O)(OP(=O)(O)O)OP(=O)(O)O 1857758698 MQHUYGWQBFFUAD-UHFFFAOYSA-N 378.295 2.772 30 1 GFEF CCCCC#C[C@@H]1C=C[C@H](Oc2cc(OC)c(OC)c(OC)c2)[C@H](CO)O1 7992624 YXOBPFNNYFYATC-SYNHAJSKSA-N 376.449 2.969 30 1 GFEF CC[C@@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCc1cccc(Cl)c1Cl 38311868 DGTFNAFXRTYEDI-HCKVZZMMSA-N 378.369 2.871 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)C[C@]1(C)O[C@H]1C)/C(C)=C/CC[C@@]1(C)O[C@H]21 101676441 WQJHDMOHRMVSTC-HZGTUIENSA-N 376.449 2.851 30 1 GFEF CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2N2CCCCCC2)nc1 28566273 KVRANXGTKAWWAQ-UHFFFAOYSA-N 395.435 2.860 30 1 GFEF C=C1CC[C@@H]2[C@H](CO)[C@H](O)[C@H](OC(C)=O)C[C@@]2(C)[C@H]1CC(=O)c1ccoc1 2356627589 NZSMXISVRWHNDC-DADBAOPHSA-N 376.449 2.746 30 1 GFEF COC=C(C(=O)OC)[C@@H](C)C(=O)C=Cc1ccc2c(c1)OC(C)(C)[C@H](O)CO2 2356721224 YHPJNLPDNVMZNR-BFUOFWGJSA-N 390.432 2.519 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)cc(O)n1 587889921 FVAOUEVSKUBBQB-UHFFFAOYSA-N 379.199 2.503 30 1 GFEF COC1=CC(=O)C=C(OC)C12N[C@@H](C)Cc1ccc(F)c(Br)c12 587809327 IPTFHLZKXCPYMZ-VIFPVBQESA-N 382.229 2.961 30 1 GFEF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(C#N)cc2[nH]1 586965007 HJIXSTLMVODSSW-UHFFFAOYSA-N 378.465 2.892 30 1 GFEF C#CCOc1c(OC)cc2c3c1-c1cc(NC(N)=O)ccc1C[C@@H]3N(C)CC2 1911577323 XSQCIGZAAGBMFI-KRWDZBQOSA-N 377.444 2.950 30 1 GFEF CC(C)=CC[C@@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@]1(O)C(=O)/C=C/C(C)(C)O 1642676563 MRYZIOVNIKDGMR-MQADGVMYSA-N 378.465 2.596 30 1 GFEF CC1=CC(=O)[C@]2(C)[C@H](OC(=O)c3ccc(O)cc3)C[C@](O)(C(C)C)[C@H]2[C@@H](O)C1 2356379354 QVHLMUNIPJCKOA-BFBKCIDESA-N 388.460 2.611 30 1 GFEF Cc1c(C(=O)/C=C(\O)c2cc(O)c(O)c(O)c2)nnn1Cc1ccc(F)cc1 102973686 IOLMLGBFOBIELW-ZSOIEALJSA-N 385.351 2.673 30 1 GFEF C=CCO/N=C(\C#N)C(=O)NCC1=NOC(c2ccccc2)(c2ccccc2)C1 26151512 RMRUPVIGNAVRCB-LHLOQNFPSA-N 388.427 2.905 30 1 GFEF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C=O)c4ccoc4C[C@H]3[C@]12C 2356663921 ANSREVRTPGYVNC-MPAPSBEHSA-N 390.476 2.604 30 1 GFEF COc1ccc(-c2nc(C(=O)NCC(=O)NO)cc3c2[nH]c2ccccc23)cc1 210750943 PXYRHUDMIKDMHB-UHFFFAOYSA-N 390.399 2.627 30 1 GFEF C=CC(C)(C)[C@@H]1Nc2cc(CC=C(C)C)ccc2[C@H]1/C=C1\NC(=O)C(=O)NC1=O 238735184 DWISETBPFJDBHG-DQGNKVGRSA-N 393.487 2.942 30 1 GFEF C=C1C(=O)[C@@]23[C@H]4C[C@H](O)[C@@H]1[C@H]2OC(C)(C)O[C@@H]3C[C@@H]1C(C)(C)[C@H](O)CC[C@]14C 96903877 GOYFWJSFOLAGQI-KSTWMERRSA-N 390.520 2.836 30 1 GFEF Cn1ncnc1[C@@H]1c2nnc(O)c3cc(F)cc(c23)N[C@H]1c1ccc(C#N)cc1 653798110 VHNFDPXVKYPFRU-IRXDYDNUSA-N 387.378 2.773 30 1 GFEF COCCCN1C=CC(=O)[C@]2(c3c(ccc(OC)c3OC)C[C@@H](C)N2C)[C@@H]1C 962622799 CGTQEOCTLMXWFO-VVBPWWLESA-N 388.508 2.599 30 1 GFEF COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1C)cc(C)c(=O)n2C 1772620374 MAGSUXGFJSMOPK-UHFFFAOYSA-N 397.456 2.836 30 1 GFEF C[C@H](c1ccc(O)cc1)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 11688411 GBDLVTPTPMZHQV-UUWFMWQGSA-N 389.473 2.559 30 1 GFEF Cc1ccc([C@@H]2C(=O)N[C@@H]3CC(=O)C=C[C@@]34C(c3ccccc3)=CC(=O)N24)cc1 1857635470 BZRVSKHDVCNZPU-KIFXHHALSA-N 384.435 2.728 30 1 GFEF N#C[C@H](Cc1ccc(-c2ccc3[nH]ncc3c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 221941663 FOZFQXRMBWIAFU-UFGBVDADSA-N 385.471 2.921 30 1 GFEF Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(N)ncnc21 587887900 DWGQEUHTUUUJAU-UHFFFAOYSA-N 388.258 2.568 30 1 GFEF C=C(NNc1ccccc1)[C@@H]1C(=O)OC(C)=C[C@]12NCCc1ccc(O)cc12 963343826 XAVJRVVNUKCGQA-IFMALSPDSA-N 377.444 2.940 30 1 GFEF CC[C@H](C)C[C@H](C)C(=O)O[C@@H]1C2=COC(C=CC(=O)O)=CC2=CC(=O)[C@@]1(C)O 2356699399 RLICWTXAOKQGIK-ZPYPVQIUSA-N 390.432 2.669 30 1 GFEF COC(=O)C1=C[C@@H]2C3=C(CC[C@]2(O)C(C)C)C(=O)CC[C@@](C)(O3)C(=O)CC1 2356790728 FXFJOVYKAZVEJS-LPTQZCDUSA-N 376.449 2.638 30 1 GFEF Cc1ccc2c(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cnn2c1 73198359 CFAWVGOTSMTFFS-GIJQJNRQSA-N 387.421 2.514 30 1 GFEF O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)N1CCN(c2ccccc2)CC1 96905688 HVFPKVMVKLHZTF-UHFFFAOYSA-N 399.907 2.693 30 1 GFEF C=C(C)S(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C1 618016998 DHYQMZINOGWCPN-LLVKDONJSA-N 378.372 2.709 30 1 GFEF Cc1ccc2c(c1)OC(=O)[C@H]([N+](=O)[O-])[C@]21c2ccc(F)cc2C[C@H]2CCCN21 963105299 VLWAPDIGMVIHKV-JJXUHFIVSA-N 382.391 2.963 30 1 GFEF CC1(C)CC=C(c2cc(S(N)(=O)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 103285585 YPDNVRDMMKZNIG-UHFFFAOYSA-N 399.476 2.775 30 1 GFEF COC(=O)[C@]12O[C@]1(CC(CO)=C(C)C)C(=O)c1cccc(CC(C)C)c1C2=O 2356689268 CZTCGNBYPMEYIO-YADHBBJMSA-N 386.444 2.664 30 1 GFEF CCN/C(=N\S(=O)(=O)c1c(Cl)cccc1Cl)N1C[C@H](CC)C=N1 72123229 QLNODLONJMSPQM-SNVBAGLBSA-N 377.297 2.975 30 1 GFEF CC[C@@]1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(OC)c2)C1=O 138279574 YQCNDKCPGKHGJA-HXUWFJFHSA-N 387.457 2.979 30 1 GFEF CC(C)C[C@H](NC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)NCC#N 82064642 KWHYQHJMEZHKAJ-INIZCTEOSA-N 388.468 2.818 30 1 GFEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OC)C=C[C@@]3(C[C@@H]2N=S)[C@H]1C5 95584820 ULHPJVDCKRMPFQ-LRVUYGIZSA-N 396.512 2.652 30 1 GFEF COC1=CC2(C=C(OC)C1=O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587810799 LTZDLLMYUKJAKH-VIFPVBQESA-N 382.229 2.961 30 1 GFEF O=Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587887436 NLYHJLIDASBTNM-UHFFFAOYSA-N 392.198 2.820 30 1 GFEF COC(=O)c1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587889724 VHOGBYZAAQQBMI-UHFFFAOYSA-N 377.227 2.885 30 1 GFEF CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@@]1(O)C(=O)/C=C/C(C)(C)O 1642676562 MRYZIOVNIKDGMR-CPYFXGCJSA-N 378.465 2.596 30 1 GFEF COc1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 1224408 WMVQFGSGERDSDL-UHFFFAOYSA-N 394.460 2.799 30 3 GFEF CCCCC#Cc1nc(NC2CCCC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1 103248054 AFXYKJQZGOIMFM-VNEALKQTSA-N 395.507 2.635 30 1 GFEF [N-]=[N+]=Nc1ccc(C(=O)NCCSCc2csc(N=C(N)N)n2)cc1 26737164 NTNWUHGSEXVNLY-UHFFFAOYSA-N 376.471 2.653 30 1 GFEF CC[C@H](C)C[C@H](C)C(=O)O[C@@H]1C2=COC(C=CC(=O)O)=CC2=CC(=O)[C@]1(C)O 2356699398 RLICWTXAOKQGIK-UMYPPIJSSA-N 390.432 2.669 30 1 GFEF COCCNC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccc(C#N)cc1 82158934 XNGNCCFSVSFETK-HOTGVXAUSA-N 393.491 2.874 30 1 GFEF COc1cccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(C)=O)[C@H](CO)N3)c1 95794101 DCJXQVJTMPEIOK-WTIAFYNJSA-N 376.456 2.791 30 1 GFEF C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc5c(cc4[C@]2(O)C3=O)OCO5)O1 14455729 ZHVWUSXXZNSTGY-VQPPSCEASA-N 394.379 2.519 30 1 GFEF biogenic CC(C)(O)C#Cc1csc2c(N[C@@H]3CCNC3)nc(-c3ccncc3)nc12 223671359 UKWPGBCZUJGNGS-OAHLLOKOSA-N 379.489 2.650 30 1 GFEF Cn1ncnc1[C@H]1c2nnc(O)c3cc(F)cc(c23)N[C@@H]1c1ccc(C#N)cc1 653798109 VHNFDPXVKYPFRU-IAGOWNOFSA-N 387.378 2.773 30 1 GFEF CC(C)c1cccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)c1 14949119 PWCLQQGIHYPUBH-HNNXBMFYSA-N 391.445 2.923 30 1 GFEF O=C(N=C1NN(c2ccc(Cl)c(Cl)c2)C[C@H]1CCO)c1cccnc1 1857555784 WQOCGQWRFGZVLD-GFCCVEGCSA-N 379.247 2.951 30 1 GFEF COC(=O)c1ccccc1[C@H]1c2ccc(O)c(O)c2OC2=C(O)C(=O)C=C[C@@H]21 100460616 KECRNAPFYLVIQS-MLGOLLRUSA-N 380.352 2.933 30 1 GFEF CC(C)S(=O)(=O)n1c(N(C)C)nc2ccc(/C(=N/O)c3ccccc3)cc21 27094510 LCYSTQYZSOQPTP-DYTRJAOYSA-N 386.477 2.915 30 1 GFEF CC(C=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O)=C[C@@H](CO)[C@H](C)O 2356720432 ZYUMDIZFBOZASO-ZFWWWQNUSA-N 385.416 2.540 30 1 GFEF CC(C)C[C@@H](C(=O)CS)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C 34801666 DIXLCLWTVQJIDG-XJKSGUPXSA-N 379.526 2.712 30 1 GFEF Cc1cccc2c1nc1c(C#N)c(-c3ccc(OCC(N)=O)cc3)c(C#N)c(N)n12 72176421 FOFBQRRFMAZPRR-UHFFFAOYSA-N 396.410 2.653 30 1 GFEF COc1ccc(/C=C/C(=O)/N=C(/N)N/N=C(\C)c2ccc(OC)c(OC)c2)cc1 49045210 SQRDRGBTALBSRO-XGSVMANOSA-N 396.447 2.581 30 1 GFEF CCOC(=O)c1cc([C@@H]2CCN(Cc3ccccc3)C2=O)c(C(=O)/C=C(/C)N)[nH]1 5543807 YASCIIQGCSWYFM-QBOMHBFWSA-N 395.459 2.753 30 1 GFEF COc1ccccc1/C=C/C(=O)c1ccc(OCC(=O)N2CCN(C)CC2)cc1 1857550246 VNPWVEIGONFLNM-FMIVXFBMSA-N 394.471 2.744 30 1 GFEF CNC(=O)/C(=N/OC)c1ccccc1COc1cc(-c2ccccc2)nn1C 103167137 DQPOXRNUQFUIPT-HIXSDJFHSA-N 378.432 2.763 30 1 GFEF N#CCCOc1ccc([C@H](O)[C@@H]2CO[C@H](c3c[nH]c4ccccc34)C(=O)N2)cc1 2356497712 WXDKZWMYJIFURW-PCCBWWKXSA-N 391.427 2.750 30 1 GFEF C=C[C@@](C)(O)[C@H]1O[C@@H](O)[C@]2([C@@H](C)CC[C@]3(C)C(C)=CC(=O)C[C@H]32)[C@@H]1OC(C)=O 238746084 JSXIGGBTRHPWSB-PFMAWHGKSA-N 392.492 2.530 30 1 GFEF C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCC(=O)O)ccc1-2 95604712 XOOAVUIEVGAVPV-UHFFFAOYSA-N 383.448 2.825 30 1 GFEF CCc1[nH]nc(C(=O)O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880700 YSELWCBGZQZGHU-UHFFFAOYSA-N 380.231 2.688 30 1 GFEF C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(SC)c1 2356314298 YFPKXEWXEDDTGO-LNLFQRSKSA-N 386.565 2.805 30 1 GFEF C[C@@](O)(C(=O)Nc1ccc(C#N)c(S(=O)(=O)c2ccccc2)c1)C(F)(F)F 13760138 HQNJRDMUIQHXSI-MRXNPFEDSA-N 398.362 2.643 30 1 GFEF Cc1ccccc1COc1ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc1 169686486 APIUQEFSJPFBCI-FQEVSTJZSA-N 391.489 2.815 30 1 GFEF CCOCn1c([C@H](C#N)c2ccc(-c3ccccc3)cc2)cc(=O)n(O)c1=O 1857566428 RKJVQJCTSYEHLQ-GOSISDBHSA-N 377.400 2.564 30 1 GFEF O=C(N[C@H]1CCCS[C@@H]2CCC[C@@H](C(=O)O)N12)[C@@H](S)Cc1ccccc1 28528527 WSDIIIJALODSSH-MWDXBVQZSA-N 394.562 2.762 30 1 GFEF O=C(O)C1=CN(C2CC2)[C@H]2C(=CC(F)=C(CNC3CCCCC3)[C@H]2F)C1=O 40592504 DHNDFGWENKZDEH-MSOLQXFVSA-N 378.419 2.795 30 1 GFEF COC(=O)c1cc(O)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887244 HGCAJEIPUBDTRE-UHFFFAOYSA-N 393.226 2.591 30 1 GFEF COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C(=O)C(C(C)C)=C(O)C3=O)[C@H](CO)[C@H]21 1772583855 PQGONXYCKODPNF-YDWALKKSSA-N 376.449 2.511 30 1 GFEF COC1=CC(=O)c2cc3c(cc2C1=O)C(=O)[C@]1(O)OC[C@]2(C)CCC[C@]3(C)[C@@H]21 2356379703 FYMHBDYBAOKOHD-MLNNCEHLSA-N 382.412 2.575 30 1 GFEF CN(c1ccccc1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1 26276186 ZAMIBNJCPAMMPI-UHFFFAOYSA-N 399.428 2.818 30 1 GFEF CCCC[C@H](NC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)NCC#N 82064696 JGGGBGMFTMPSQV-INIZCTEOSA-N 388.468 2.962 30 1 GFEF C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(=O)N(C)C)nc1 95589539 GKWGLSVLWXPCQU-RBZFPXEDSA-N 384.867 2.795 30 1 GFEF COC1=C/C(=C/c2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)C=C([N+](=O)[O-])C1=O 12489702 KCNREMDTEODQFX-RIYZIHGNSA-N 381.388 2.748 30 3 GFEF N#CC(Cc1cc(F)cc(F)c1)(Cc1cc(F)cc(F)c1)C(=O)NCCN 1857552082 AEXIRUKOOPYVMN-UHFFFAOYSA-N 379.357 2.613 30 1 GFEF C=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(N2CCOCC2)c1 61924159 COHPCADFNMHTCJ-JBACZVJFSA-N 385.508 2.625 30 3 GFEF CCCCCCCC(=O)NC(C)(C)CC(=O)Nc1c[nH]cc(C(=O)O)c1=N 1911574287 LZPWREKGSREZMK-UHFFFAOYSA-N 378.473 2.776 30 1 GFEF CCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1 95871466 YXBPRFQCFDNKFM-IMSXRSKXSA-N 394.515 2.526 30 1 GFEF COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)c(Cl)c1 169307054 XMRGVTPFJVXUMB-FQEVSTJZSA-N 386.835 2.939 30 1 GFEF C#CCN1C(=O)[C@]2(NCCc3c2[nH]c2ccc(OC)cc32)c2cc(F)ccc21 169430006 DXKIPZWQJWYOCO-QFIPXVFZSA-N 375.403 2.685 30 3 GFEF N#Cc1ccccc1NC(=O)c1ccc(Cc2c[nH]c3[nH]c(=N)nc(O)c23)cc1 1857610941 WAVUBBWBRXZLDW-UHFFFAOYSA-N 384.399 2.791 30 1 GFEF N#CCNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(-c2cccs2)cc1 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GFEF C[C@](O)(C#Cc1ccc(F)c(-c2c[nH]c3c[nH]c(=N)nc23)c1)c1nccs1 1857534113 NFAPIBSJICIXGB-IBGZPJMESA-N 379.420 2.892 30 1 GFEF CCCCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(/C(O)=N/C3CC3)c2c1 2923186 IFFPNIFOXFNZQS-UHFFFAOYSA-N 391.493 2.806 30 1 GFEF CC(=NCCN1CCOCC1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356829520 IZGLONFJKJQFJX-UHFFFAOYSA-N 391.471 2.838 30 1 GFEF CN(C)C[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1 222971318 PKCROYOHMKBZTL-DEYYWGMASA-N 384.459 2.907 30 1 GFEF CCOC(=O)c1nn(-c2cc(C)c(Br)cn2)c(OCC)c1C#N 587875343 DHRNODHUEOCDCQ-UHFFFAOYSA-N 379.214 2.785 30 1 GFEF COc1cc(NC(=O)[C@@H]2C/C(=C3/C=CC=CC3=O)NO2)c(OC)cc1Cl 104000602 KEXGFMIUALFXGZ-JICACKBISA-N 376.796 2.538 30 3 GFEF O=C(CCCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)NO 73137920 KCOMLHYZTSPXJY-UHFFFAOYSA-N 394.415 2.782 30 1 GFEF CCCCCCCCC[C@H](O)[C@@H]1C(=O)O[C@]2(C)C(=O)C3=C(COC3=O)C[C@@H]12 238774291 ZFTDYLWHQBXSEI-JUBNYVGKSA-N 378.465 2.862 30 1 GFEF N#Cc1cc(Cl)c2[nH]c(CCNS(=O)(=O)c3ccc(Cl)nc3)nc2c1 586942873 RMWUPDZPCQTOQH-UHFFFAOYSA-N 396.259 2.657 30 1 GFEF N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(NCCN4CCOCC4)cc2-3)cn1 28951679 JIAJCFWKOZGINP-UHFFFAOYSA-N 386.459 2.659 30 1 GFEF COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(C)=O)[C@@H](CO)N3)cc1 95878350 SWKYTNKNHJUWOM-PMOQBDJRSA-N 376.456 2.791 30 1 GFEF Cc1nn(CC(=O)O)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878867 BIBPYYACVKGINF-UHFFFAOYSA-N 394.258 2.602 30 1 GFEF Cc1cccc(NC2=C/C(=N/NC(N)=S)C(=O)N=C2Nc2cccc(C)c2)c1 169341071 YFPVWGWZVLWSAI-UQQQWYQISA-N 392.488 2.839 30 1 GFEF CCC[C@H](CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1 29391778 URQYGZHYLQIBIU-CQSZACIVSA-N 385.482 2.855 30 1 GFEF CCc1ncnc(N2CCN(c3ccccc3)CC2)c1C#Cc1ccc(N)nc1 149253403 LSSOSVJQFVQSLW-UHFFFAOYSA-N 384.487 2.743 30 1 GFEF CC(C)N(C(=O)[C@]12[C@H]3[C@H]4[C@@H]5[C@@H]([C@@H]41)[C@]2(C(=O)N(C(C)C)C(C)C)[C@@]35C#N)C(C)C 254216413 IWZOZEDYLBRHMM-KSNOWBKQSA-N 383.536 2.909 30 1 GFEF N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccccc3)C2)cc1 13863864 LEBZYXLCZCFGKK-NRFANRHFSA-N 385.471 2.807 30 1 GFEF COC1=C[C@@H](C)[C@H]2C[C@@H]3O[C@@H](O)C[C@@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O 14613611 BDQNCUODBJZKIY-RDBOXZNCSA-N 390.476 2.611 30 1 GFEF endogenous,in-man N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCOCC5)C[C@@H]3N4)cc2)c1 100107308 ZJXXVVRVPGMSQC-JKHIJQBDSA-N 387.483 2.918 30 1 GFEF C[C@H](C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O 2356557751 AIHZGBQMMTZCDW-VFXSILQDSA-N 376.493 2.797 30 1 GFEF CCOC(=O)CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72120461 PWLJXIPRAGTAIB-HNNXBMFYSA-N 384.354 2.756 30 1 GFEF Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C2CC3C2)no1 220009091 FZJMLWNUSUKYPU-BYHBIXDJSA-N 388.427 2.637 30 1 GFEF CN(C)C[C@@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1 222971373 PKCROYOHMKBZTL-QWQRMKEZSA-N 384.459 2.907 30 1 GFEF C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(N2CC[C@@H](O)C2)c(C#N)c1 199269860 JURDHNCJQFQYLZ-CRAIPNDOSA-N 386.496 2.575 30 3 GFEF CN(Cc1nc2cc(C#N)cc(Cl)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586929150 QLIGJRXKTVFWJS-UHFFFAOYSA-N 385.836 2.780 30 1 GFEF CCOC(=O)C(=O)C[C@@]1(c2ccc(C#N)cc2)CC(=O)c2cc(C)cc(N)c2O1 587385181 AEKXNKNRFDXTQB-JOCHJYFZSA-N 392.411 2.832 30 1 GFEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NC)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356317610 FVTXKQOWZCDRLI-GYTILUFQSA-N 391.581 2.940 30 1 GFEF C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)C1=CC[C@@H]2C1=CC(=O)OC1 2356514636 JTPOKVNLEAJBLN-VGLQNELPSA-N 386.488 2.703 30 1 GFEF COc1cc2c(cc1OC)[C@@H]1[C@H]3Cc4ccccc4CN3[C@H](C#N)[C@H](C2)N1C 28880446 SVDMJQKOTYDPJG-DZCCDHAISA-N 375.472 2.934 30 1 GFEF C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1cccnc1 27208825 VRPRTDILQSIFBE-NEIHUHTASA-N 385.445 2.795 30 1 GFEF Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C(=O)NO)o1 72127771 MIUOWTWEZDRVMK-JKSUJKDBSA-N 396.447 2.780 30 1 GFEF Cc1nc(N(C)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)c2ccccc2n1 142405029 RVYMCECQUFIMLA-UHFFFAOYSA-N 390.399 2.927 30 1 GFEF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 586941010 MLFJGKGEGBYTBQ-VOTSOKGWSA-N 377.429 2.705 30 1 GFEF C/C(=N\NC1=NCCN1)c1cnn(-c2ccc(C#Cc3ccccc3)cc2)c1C 1857549262 AINAIVCVQIZNQI-WPWMEQJKSA-N 382.471 2.853 30 1 GFEF COc1cccc(C[C@H](NC(=O)c2cccc(C(C)(C)C)c2)C(=O)NCC#N)c1 1857752627 RBTVZZFCMXLCMT-FQEVSTJZSA-N 393.487 2.974 30 1 GFEF N#C[C@H](c1cccnc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219314509 ZDOIQVOXFFGYHB-GOSISDBHSA-N 389.438 2.647 30 1 GFEF CN(C)/C=N/N=C/c1cn(S(=O)(=O)c2ccccc2)c2cccc([N+](=O)[O-])c12 299856876 KOFGVSAYINHBLL-UFTLRZAHSA-N 399.432 2.710 30 1 GFEF CC1(C)[C@H]2CO[C@]3(C)[C@@]4(O)C5=C(O[C@@H](c6ccccc6)CC5=O)[C@@]1(C)C(=O)[C@@]234 2356329590 HUXKCHNUULTJQN-CNPUCQQRSA-N 380.440 2.736 30 1 GFEF CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)c3ccccc3)CC2)=C(O)C1 22940994 HMWWRDZAJZLINQ-XQNSMLJCSA-N 383.492 2.716 30 1 GFEF O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1N=Cc1ccc(Cl)cc1 2356738967 PUDPZWLXKHNAED-IBGZPJMESA-N 392.846 2.951 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C(=C/Br)CO 587874775 GKLIIXKSQIFRBL-NTMALXAHSA-N 377.065 2.927 30 1 GFEF N#CCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 4533684 HWWJFXFXQAEVTB-OALUTQOASA-N 395.459 2.542 30 1 GFEF C=C(CO)[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@H](C1)C(=O)[C@H](O)[C@@H]1C(C)(C)CCC[C@]21C 2356447107 LSHXXXQWPVHVRD-PXFSNAPYSA-N 378.509 2.885 30 1 GFEF COc1cccc(CN2C[C@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)n1 2356315799 LPIAZQZPYWOQPX-YJBOKZPZSA-N 381.411 2.577 30 1 GFEF C=C1[C@H](O)C[C@H]2[C@](C)(C[C@@H](O)C[C@@]2(C)COC(C)=O)[C@H]1CCC(C)=CCO 2356471246 LVWOPFFOQPENHP-QANWUKQVSA-N 380.525 2.989 30 1 GFEF C=C(C)C(=O)O[C@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12 238738201 HNXKNLMGZYVBLU-QZFZVSJRSA-N 390.432 2.547 30 1 GFEF CNC(=O)c1cc(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882491 CDYINQSICWINLK-UHFFFAOYSA-N 390.270 2.646 30 1 GFEF CC(C)c1nn(C)c2c1[C@@H](c1ccc(B3OC(C)(C)C(C)(C)O3)c(N)c1)NCC2 962924857 XBCXCVSBXPACRH-HXUWFJFHSA-N 396.344 2.660 30 1 GFEF CC[C@H](COC)Oc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1 169706404 HAGKOWDCINNCKQ-IIBYNOLFSA-N 381.476 2.747 30 1 GFEF 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CC(=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 253977315 FAOZLTXFLGPHNG-URPIFQCJSA-N 376.468 2.923 30 1 GFEF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C#N)cc2[nH]1 587266008 ICPXQJCJWXQHKK-XXFAHNHDSA-N 382.336 2.785 30 1 GFEF N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc(-c2ccc(Cl)cc2)n1 103248364 GBIOGHVNJXDPTI-QEJZJMRPSA-N 378.860 2.796 30 1 GFEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCOCC1 28760634 ACOCIZXLRWIONJ-IBEPOWJWSA-N 386.536 2.760 30 1 GFEF C[C@]12C(=O)N(N=Cc3cccc(F)c3)CC(=O)N1CCc1c2[nH]c2ccccc12 2356737988 QHEHPNHSRCPKLO-QFIPXVFZSA-N 390.418 2.783 30 1 GFEF CC(=O)Oc1cccc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1 64513998 AVVBLEPNUHTRSC-CYVLTUHYSA-N 392.278 2.960 30 1 GFEF C#Cc1ccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)nc1N1CCC[C@H](N)C1 224622277 FLLASEZMOPTWKD-KRWDZBQOSA-N 395.470 2.991 30 1 GFEF COc1ccc2c(c1)/C(=N\N=C(N)N)[C@@H](Sc1nc3ccccc3s1)C2 43020908 RVAQAVSWXAHTBR-QIIGAIICSA-N 383.502 2.999 30 1 GFEF C=C1CC[C@@H](O)[C@]2(C)C[C@H](OC(=O)Cc3ccccc3)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12 238762360 OQKOJUYNLYSZKY-HBFVEMTASA-N 382.456 2.976 30 1 GFEF O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3ccc(Br)cc3)o2)C1 1857582984 CHSRCRPBEISNGE-BSMREUMHSA-N 392.253 2.695 30 1 GFEF C=CCCn1cc(-c2cccc(C(=O)N3CCN(C)CC3)c2)c2cc[nH]c2c1=O 1857613290 CMTGUEFAXALUTH-UHFFFAOYSA-N 390.487 2.960 30 1 GFEF N#C[C@H](C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccccc3)cc2s1 1857616704 SHNOGRNWVUNUKY-MRXNPFEDSA-N 390.468 2.965 30 1 GFEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)[C@@H]3CCNC3=O)cc2)cc1 113410872 DONRUADHQWMIHD-VGOFRKELSA-N 390.483 2.668 30 1 GFEF C=C1CC[C@@H]2[C@H]([C@@H]3C(COC(C)=O)=CC[C@H](OC(C)=O)[C@@H]13)[C@]2(C)C(=O)OC 2356659975 ZZQRHVKJGRBOAO-XBIRKDKFSA-N 376.449 2.819 30 1 GFEF N#Cc1nc(NCc2ccc(-c3cccnc3)cc2)c2ncn(CCCO)c2n1 40424924 REDROIBMPSKLSF-UHFFFAOYSA-N 385.431 2.754 30 1 GFEF O=C1COCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(O)COCC1=N2 26944115 BQIRMAHGFFEOTP-HNNXBMFYSA-N 394.196 2.822 30 1 GFEF C=C1[C@H](O)C[C@@H]2[C@](C)(COC(C)=O)C[C@H](O)C[C@@]2(C)[C@H]1CCC(C)=CCO 2356471247 LVWOPFFOQPENHP-RBFKZVKLSA-N 380.525 2.989 30 1 GFEF O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1ccccc1C(F)(F)F 144902504 BAFXFPCQISTLEN-UHFFFAOYSA-N 385.323 2.720 30 1 GFEF C[C@@H]1[C@H](c2ccccc2)O[B@@-]2(c3ccc(Br)cc3)OC(=O)C[N@+]12C 299844852 BMOJOFPZARBANC-JRJNMRRASA-N 388.070 2.758 30 1 GFEF N#Cc1nc(Cl)cc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c12 587164541 VTUQPOYWNUVETQ-UHFFFAOYSA-N 382.786 2.900 30 1 GFEF Cc1ccc(-n2ccc3c[nH]c(=N)nc32)cc1C#C[C@@](C)(O)c1nccs1 1857553034 MEVVVIUQRCCYTN-HXUWFJFHSA-N 375.457 2.857 30 1 GFEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@H]2O)cc1O 3927972 FPXXHNXANUOYJU-CQSZACIVSA-N 386.400 2.671 30 1 GFEF COC(=O)C1=CCC[C@H]2[C@@](C)(CC[C@@H]3C(=O)O[C@H]4O[C@H]34)[C@@H](C)CC[C@]12CO 2356608442 PJEIFIYMLSWXAP-GKZFUDIDSA-N 378.465 2.589 30 1 GFEF CC=C[C@@]1(O)Cc2c(oc(O)c2C=O)C2=C(C(=O)CCCCC)C(=O)O[C@@]21C 2356703533 IPYDADJCQCMLGC-LEWJYISDSA-N 388.416 2.880 30 1 GFEF N#Cc1nc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2nc1C#N 587029127 IDZOGVYVVCISIM-UHFFFAOYSA-N 383.400 2.618 30 1 GFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CCOCC3)c2)cc1 113412006 YSJYGNJAWNZZNH-GOSISDBHSA-N 390.483 2.626 30 1 GFEF C=C1CCC[C@]2(COC(C)=O)CC[C@@]3(O)O[C@@]12[C@@H](O)[C@@]3(C)CCC(=O)C(C)C 2356795815 MMFBCNBKHPHIHE-ZSYZGHEHSA-N 394.508 2.900 30 1 GFEF Oc1nc(S)nc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12 586910839 STKJJWVXIPEHPQ-AWEZNQCLSA-N 376.482 2.997 30 1 GFEF COC1=C(OC)[C@@]2(C=CC1=O)N[C@@H](C)Cc1cc(Br)c(F)cc12 587810560 LCUDZRKOJODCFQ-XYZCENFISA-N 382.229 2.961 30 1 GFEF CCCCNC(=S)N/N=C1\C(=O)N(CN2CCCCC2)c2ccc(F)cc21 28651490 VKGPFMGCSNPEMC-XLNRJJMWSA-N 391.516 2.584 30 1 GFEF CCc1nn2c(/C=N/N=C3NC(=O)[C@H](C)S3)c(-c3ccccc3)nc2s1 1857545262 CFRUKMFHELHGBF-NTOSSWPYSA-N 384.490 2.962 30 1 GFEF COc1ccc(CCNC2=CC(=O)c3cccnc3C2=O)cc1Br 103234334 OOPSCMHXRODXPE-UHFFFAOYSA-N 387.233 2.948 30 1 GFEF C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)C2CCCCC2)cc1OC 29126394 HBZOYAJWGVFTME-QFIPXVFZSA-N 383.488 2.965 30 1 GFEF CC(C)NC[C@@H](O)COc1ccc(OCCOCCc2ccc(C#N)cc2)cc1 29340361 OWMKNVDHXFOXEI-OAQYLSRUSA-N 398.503 2.934 30 1 GFEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@H](O)[C@H](C)[C@@H]1O[C@@H]1C=C(C)C 2356496407 INDVJVFRQZLXKM-ZKNMIIFVSA-N 390.432 2.920 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@@H](O)C(=O)O)c1 587883099 WDOKGENCKYRGBS-GOSISDBHSA-N 392.238 2.822 30 1 GFEF CC(C)C[C@H](C(=O)NO)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 13777209 JCBQQIGSXUEVIL-KRWDZBQOSA-N 383.448 2.723 30 1 GFEF CCN/C(=N\S(=O)(=O)c1cccc(C(F)(F)F)c1)N1C[C@H](CC)C=N1 72123145 MUXQJHWPMFQURI-LLVKDONJSA-N 376.404 2.687 30 1 GFEF C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2[C@H](OC(C)=O)C[C@]1(O)C3 238757146 PYPRWTSCIQSVKE-CNGUMKPASA-N 376.493 2.783 30 1 GFEF CN1CCN(c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)CC1 49072956 XKPJYTLNNLDKQP-PDGQHHTCSA-N 390.443 2.647 30 1 GFEF N#Cc1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nc2)cc1 66262717 UUHZKZCPDXGPTO-KRWDZBQOSA-N 377.360 2.703 30 1 GFEF CC(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@H]2CCCCC[C@@]12OCCO 169343409 VNLYTSDSKZOHNF-ZZWZIOAWSA-N 390.524 2.575 30 1 GFEF C[C@]12CNC[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O 169723817 NPMJYYICGWQWFN-CALCHBBNSA-N 379.338 2.843 30 1 GFEF COc1cc2nc(C(=O)c3coc4cc(C#N)ccc34)c(=O)n(C)c2cc1OC 587278277 MHNDFCSROBPGQS-UHFFFAOYSA-N 389.367 2.800 30 1 GFEF CCOC(=O)[C@H](C#N)[C@@]1(CC)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974594 KSEWTOMCYIHSIC-YALKKGATSA-N 386.782 2.525 30 1 GFEF CC=C1CN(CCC#N)CC[C@@H]1[C@@](CO)(C(=O)OC)c1cc2ccccc2[nH]1 2356426553 DWYBZCZMSOLNKT-PGRDOPGGSA-N 381.476 2.753 30 1 GFEF CO[C@@]12CC(=O)C(=C(O)C=Cc3ccccc3)C(=O)[C@]1(O)Cc1ccccc1O2 2356537844 ISCSKUFWOOOPOR-DHIUTWEWSA-N 392.407 2.763 30 1 GFEF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@H]1C(=O)CO 253617817 VWVSBHGCDBMOOT-SURCLLFYSA-N 376.468 2.781 30 3 GFEF in-vitro CCCS(=O)(=O)c1cccc(C#Cc2cc(F)ccc2OCC(=O)O)c1 73165521 TYTJWHYGTOSAFX-UHFFFAOYSA-N 376.405 2.873 30 1 GFEF Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(=O)O 587877697 RTGXQTKYZOIDDY-UHFFFAOYSA-N 377.227 2.984 30 1 GFEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587885515 MGOZFIAQNLATCR-UHFFFAOYSA-N 393.226 2.806 30 1 GFEF C=C([C@H](O)C=C[C@](C)(O)COC(C)=O)[C@@H]1CC(=O)[C@]2(C)[C@@H]3CC[C@H](C)[C@H]3[C@H]12 2356335505 BAUKOQHCLSHMHU-XROPUYQVSA-N 376.493 2.661 30 1 GFEF C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(N2CC[C@H](O)C2)c(C#N)c1 199270473 JURDHNCJQFQYLZ-QAPCUYQASA-N 386.496 2.575 30 3 GFEF CC(=O)O[C@@H]1CC[C@](C)(CO)[C@@H]2C[C@H](O)[C@@H]3C[C@H](C(C)C)C(=O)C=C3[C@@]21C 2356410110 BGAIDCNTIZDXRM-YUPUEWCRSA-N 378.509 2.885 30 1 GFEF O=C1CCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2 103303525 KYPRKYQAMNMLQM-AWEZNQCLSA-N 398.253 2.922 30 1 GFEF COc1ccc(CNC2=CC(=O)C(NCc3ccc(OC)cc3)=CC2=O)cc1 299825819 KELGDKHLQHCRFA-UHFFFAOYSA-N 378.428 2.503 30 1 GFEF COC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(OC)=CC1=O 587810584 LFKQZGOBQVKIGG-XLFHBGCDSA-N 382.229 2.961 30 1 GFEF Cc1c(C(=O)N(CCC#N)C2CCCCC2)cnn1-c1nc(O)c2c(n1)CCC2 1857607357 ALQHMSRBVOCSNL-UHFFFAOYSA-N 394.479 2.854 30 1 GFEF O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1cccnc1 28604483 PDBWIKNMAPJBLG-HXUWFJFHSA-N 391.427 2.854 30 1 GFEF C=C(CO)[C@@H]1C[C@@H](OC(C)=O)[C@@H]2[C@@H](C1)C(=O)[C@@H](O)[C@@H]1C(C)(C)CCC[C@@]21C 66258618 LSHXXXQWPVHVRD-XONTYPPSSA-N 378.509 2.885 30 1 GFEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@]1(O)C3 34468925 WHZLWVSNLYWKSA-YPIPWNFISA-N 376.493 2.782 30 1 GFEF C=C(C)C#CC1=C/C(=C2\C(=O)Oc3c(C#CC(=C)C)cc(O)c(C=O)c32)OC1=O 139286550 FZNSNRDGUCILLQ-CZIZESTLSA-N 386.359 2.825 30 1 GFEF CN(C)CC(=O)N1[C@H](CO)[C@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H]1C#N 95897894 CCOVLESXIBOYNT-IHUGIUSCSA-N 375.472 2.597 30 1 GFEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)CS(C)(=O)=O)cc2)cc1 113410785 GWZFMLOJWZDKRG-KRWDZBQOSA-N 399.512 2.577 30 1 GFEF C#CCCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 169723477 CIBVQMZSSNMZKH-FUHWJXTLSA-N 384.388 2.783 30 1 GFEF N#CCNC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1 299820385 BDOILNKOSNNEMJ-SFHVURJKSA-N 392.419 2.573 30 1 GFEF C=C(C)C#CC1=CC(=C2C(=O)Oc3c(C#CC(=C)C)cc(O)c(C=O)c32)OC1=O 2356702977 FZNSNRDGUCILLQ-UHFFFAOYSA-N 386.359 2.825 30 1 GFEF CC1(C)CC(=O)C(/C=N\CCN2CCN(C(=O)c3ccccc3)CC2)=C(O)C1 102912126 HMWWRDZAJZLINQ-KQWNVCNZSA-N 383.492 2.716 30 1 GFEF O=C(NO)c1ccc2c(c1)C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)CN2 113847221 RRNORGWAIRADOJ-CQSZACIVSA-N 379.338 2.591 30 1 GFEF O=C(OCC#CCN1C[C@H]2C[C@@H]2C1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1 101024616 RWNYWCGRKWGSIZ-IAGOWNOFSA-N 397.421 2.699 30 1 GFEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1CCCCO 13817034 MFXPUEXPAGFHMS-OAQYLSRUSA-N 375.465 2.823 30 3 GFEF COc1cc2c(cc1OC)[C@@H]1CN/C(=C\C(=O)c3ccc(F)cc3)C(=O)N1CC2 96934317 JDZUDFJTQHXZMR-PNDHZVEESA-N 396.418 2.639 30 1 GFEF COc1cccc(C#Cc2ccc([C@H]3[C@H](C#N)N(C(=O)C4CC4)[C@H]3CO)cc2)c1 95896265 XHQOXFZXUIGNTK-VABKMULXSA-N 386.451 2.684 30 1 GFEF C=C1[C@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@H]4[C@@]5([C@@H]6CC[C@@]4(C)[C@@H](O6)N(CC)[C@@H]15)[C@@H]3C[C@@H]2O 255287016 ZHCWRURMFHHTTG-ZZNDXBCWSA-N 399.531 2.727 30 1 GFEF NC(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1 299868293 ZQLRXYMHSMKQGV-UHFFFAOYSA-N 386.407 2.957 30 1 GFEF CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1 587885249 DDRPAQHFDHDCAQ-UHFFFAOYSA-N 381.219 2.828 30 1 GFEF O=CC(C=O)c1ccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1[N+](=O)[O-] 587262397 UCPSLDXNPDRTLI-UHFFFAOYSA-N 389.270 2.941 30 1 GFEF COC(=O)c1ccc(S(C)(=O)=O)c(C#Cc2cc(Cl)ccc2OC)c1 587917898 VUWOUOAWJMGLKP-UHFFFAOYSA-N 378.833 2.939 30 1 GFEF C[C@@](CCc1ccc(-c2cc(F)ccc2F)cc1)(C(=O)NO)S(C)(=O)=O 169708107 PUDZIFQCBPVSTF-GOSISDBHSA-N 383.416 2.873 30 1 GFEF N#CCCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1 28957789 RNVVDVPILJUBMN-MRXNPFEDSA-N 383.901 2.693 30 1 GFEF N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOC(N)=N3)c2)nc1 72315369 ZQBDXEARYNLKKR-SFHVURJKSA-N 389.337 2.540 30 1 GFEF in-vitro C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23 73388511 ZGPDFKYQHBHSHB-LBPRGKRZSA-N 393.422 2.988 30 1 GFEF CC(C)N/C(O)=N/S(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1 84632242 ULBVTLJLKMZRBO-UHFFFAOYSA-N 397.541 2.932 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(=O)O)ccnc1O 587880994 DNSVYFRFIROGIO-UHFFFAOYSA-N 379.199 2.503 30 1 GFEF CC(/C=C/C1CC1)=C\[C@@H]1[C@@H](OC(=O)CC(C)C)[C@](C)(O)[C@@H]2[C@H]3O[C@H]3CCN21 200459246 FVENWVCWGJLLSW-ZLKLBDLASA-N 375.509 2.832 30 1 GFEF CN(C)S(=O)(=O)c1ccc(-c2cs/c(=N\N=C/c3ccco3)[nH]2)cc1 13133168 GWCXEFGKGPBFIY-YVLHZVERSA-N 376.463 2.521 30 1 GFEF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C=O)c4ccoc4C[C@H]3[C@@]12C 2356663920 ANSREVRTPGYVNC-BCSUSJGBSA-N 390.476 2.604 30 1 GFEF N#Cc1nc(Cl)cc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c12 587202844 LVCONSIBNXBAKM-GFCCVEGCSA-N 399.794 2.925 30 1 GFEF CCCCN1C(=O)[C@@]2(N=C1N)c1cc(C#N)ccc1CC21CCC(OC)CC1 169700393 BRLBZXBEDCQHRA-IVXJCAOYSA-N 380.492 2.842 30 1 GFEF CC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21 13747328 DYLYXTDDXPNHHM-UYLCUJDWSA-N 398.569 2.716 30 1 GFEF Cc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)c(C#N)c1 169697387 ZYSBCTDZPNZGPD-UHFFFAOYSA-N 384.447 2.890 30 1 GFEF CC(C)=CCC(=O)[C@]1(O)C(=O)C(C(=O)CC(C)C)=C(O)[C@]1(O)CC=C(C)C 195792123 KXBNQEYVZSCSNH-RTWAWAEBSA-N 378.465 2.740 30 1 GFEF in-vitro Cn1c(=S)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21 199368389 UCPVBZXFUMZZMU-MRXNPFEDSA-N 378.505 2.952 30 1 GFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@]3(OC)C[C@H](OC)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3 238773493 CKIYXPLLXPJWGV-GJICBKNJSA-N 394.464 2.539 30 1 GFEF C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2c1c(O)c1c3c(c4n(c23)[C@H]([C@@H](C)O)CC4)C=CC1=O 257428531 GROPDRMIDADBEP-BLWOXTSRSA-N 395.411 2.872 30 1 GFEF in-vitro CC#Cc1cncc(-c2cc([C@]3(CF)NC(=N)O[C@H]4C[C@H]43)c(F)cc2CO)c1 473194502 PKJFXFCWNXHQTP-LMNJBCLMSA-N 383.398 2.859 30 1 GFEF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C#N)c2[nH]1 587266626 LZKARKFYQPEGEA-PSLIRLAXSA-N 382.336 2.785 30 1 GFEF CCNc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1N 587890066 NKELGGHSHQJPBU-UHFFFAOYSA-N 378.263 2.508 30 1 GFEF CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@](C)([C@H]4CO4)C[C@H]3[C@H](O)C[C@@H]2[C@@]2(O)CC[C@@H]12 39060156 DJGOPHAVPKQDCJ-DBXCXYEUSA-N 376.493 2.592 30 1 GFEF CC[C@H](C(N)=O)N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1 95553967 UDCIXDOGTWPBJR-QGZVFWFLSA-N 391.880 2.666 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1CNCCO 587879400 PCELWRKOVOIAGY-UHFFFAOYSA-N 391.298 2.786 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)C(=O)N2 587883930 ABGYZFSPUGRLNJ-UHFFFAOYSA-N 387.222 2.839 30 1 GFEF N#Cc1ccc(S(=O)(=O)c2cnc3cc(F)ccc3c2N2CCOCC2)cc1 1772588235 YNNLUFHHVZEBGF-UHFFFAOYSA-N 397.431 2.915 30 1 GFEF CC(=O)N[C@H](C)c1nc(C=CC=CC(=O)C[C@@H]2C[C@H](O)CC[C@]2(C)O)cs1 2356456147 SRGQWBBXQYFQCY-XAMZUMDUSA-N 392.521 2.781 30 1 GFEF CO/N=C(\N)c1cccc(-c2cc(-c3ccc(/C(N)=N/OC)cc3OC)on2)c1 103226148 FWTHKCDGGZGSOP-UHFFFAOYSA-N 395.419 2.551 30 1 GFEF C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3[C@@H](C)S2)CC1 27526455 MQEAKMHUQOXBCI-LLVKDONJSA-N 389.452 2.771 30 1 GFEF CN(C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1)C1CCCCC1 27201474 MCJPRFNKTICMED-UHFFFAOYSA-N 382.892 2.719 30 1 GFEF C=C1C(=O)C[C@@H]2C(=C)C(=O)O[C@@H]2C=C(COC(=O)[C@@H](C)CC)CC[C@@H]1OC 2356569481 MOOAAMZCSPTBDJ-SZUHRMQMSA-N 376.449 2.924 30 1 GFEF CCCCCCC[C@H](O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO 2356578051 BTDCXEKYDLOEAE-HKUYNNGSSA-N 388.549 2.545 30 1 GFEF C=CCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@H](c1ccccc1)CN2 82208468 SLOFFKFLHBHLQR-SFHVURJKSA-N 392.434 2.962 30 1 GFEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc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c2c(oc(O)c2C=O)C2=C(C(=O)CCCCC)C(=O)O[C@]21C 2356703535 IPYDADJCQCMLGC-RTWAWAEBSA-N 388.416 2.880 30 1 GFEF C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@](O)(CO)C/C(OC)=C/[C@@H](C)C1 33953884 WOFFENQLRMDHKE-VHWRYTFUSA-N 380.481 2.700 30 1 GFEF in-vitro CC(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1 96272695 ITWJEJOCAHTSDD-UHFFFAOYSA-N 377.397 2.886 30 1 GFEF C[C@](O)(COc1ccc(-c2cocn2)cc1)C(=O)N1CCc2c(C#N)cccc21 169313286 ALLJOJGFZFRYAA-QFIPXVFZSA-N 389.411 2.932 30 1 GFEF CCN(CC)CC#CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 2035934 MKQCZOPZDXSARS-UHFFFAOYSA-N 375.472 2.827 30 1 GFEF CCc1ccc(C[C@H]2S/C(=N/S(=O)(=O)c3ccc(C)cc3)NC2=O)o1 28888576 QOZSUTKBHUGFQE-OAHLLOKOSA-N 378.475 2.669 30 1 GFEF COC=C(C(=O)OC)[C@@H](C)C(=O)C=Cc1ccc2c(c1)OC(C)(C)[C@@H](O)CO2 2356721227 YHPJNLPDNVMZNR-YJYMSZOUSA-N 390.432 2.519 30 1 GFEF Cc1cccc(Cn2c(C(N)=O)nn(-c3ccc([N+](=O)[O-])cc3C#N)c2=S)c1 45323866 AVFHCYDTRAAJOJ-UHFFFAOYSA-N 394.416 2.639 30 1 GFEF CN(C)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cn1 221941738 WVKRCOVSCTUPQZ-UFGBVDADSA-N 389.503 2.506 30 1 GFEF Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(N)CC3)ccnc21 49073406 FVLOMFSEAPDXER-WQRHYEAKSA-N 390.443 2.823 30 1 GFEF COc1ccc(/N=C2\C(=O)N(CCN3CCOCC3)c3ccc(C)cc32)cc1 89454971 ZAFXHGRNEHGMNH-LNVKXUELSA-N 379.460 2.803 30 1 GFEF COCC(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4cccc(C#N)c4)cc3[C@H]21 95877751 ZTZUKMJFVHEPTC-WEYGHZABSA-N 377.444 2.548 30 1 GFEF COc1ccccc1C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CC3)[C@H]2C#N)cc1 95661519 VFHDDKSZNLSDOB-QZNHQXDQSA-N 386.451 2.684 30 1 GFEF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@H](O)CC(=O)O 261497206 MSUMOHDXPKCNSB-YRWKTOQKSA-N 376.493 2.941 30 1 GFEF endogenous,in-man Cc1cnc(Cl)c2[nH]c(CN(C)S(=O)(=O)c3ccc(C#N)cc3)nc12 586928753 IKGRROUNMDUKMF-UHFFFAOYSA-N 375.841 2.612 30 1 GFEF N#Cc1cccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc12 586945861 CFHUTWNFBSOOTK-HNNXBMFYSA-N 382.445 2.559 30 1 GFEF C=CCOC(=O)NC1CCC2(CC1)N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963223720 HFFCRRFQYRDSGF-CKJNBZMOSA-N 395.459 2.884 30 1 GFEF CC(=O)NCc1ccc(-c2csc(/N=C(\N)NCCc3ccccc3)n2)o1 13557267 DDUGCXRIJMLBFH-UHFFFAOYSA-N 383.477 2.818 30 1 GFEF Cc1cccc(/C=N/NC(=S)NNC(=S)Nc2ccccc2Cl)n1 13650690 DFVPHOMSNBKKNX-RQZCQDPDSA-N 378.914 2.743 30 1 GFEF COc1ccc2c(c1OC)C[N@@+]1(CC(=O)O)CCc3cc4c(cc3[C@H]1C2)OCO4 1857553976 NBVIUMJLGAJTJT-UZUQRXQVSA-O 398.435 2.687 30 1 GFEF O=C(O)C1=C[C@@H](C2CC2)C2=C(C[C@H](F)C3=NN=C(c4ccccc4F)CN32)C1=O 1857612375 WGLFKVYLGIOZLQ-LRDDRELGSA-N 397.381 2.860 30 1 GFEF N#Cc1cccc(C(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C[C@@H](O)[C@H]2O)c1 2356286511 CBJLYTSHOMUGTL-BSDSXHPESA-N 390.361 2.585 30 1 GFEF C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2ccccc2)cc1OC 29126657 UJECFIRQDNSFBW-JOCHJYFZSA-N 377.440 2.757 30 1 GFEF CCCCCCC[C@@H](O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO 2356578053 BTDCXEKYDLOEAE-MJGOQNOKSA-N 388.549 2.545 30 1 GFEF CC1=C2OCCCCN3C(=O)[C@@](O)(c4cc(Cl)ccc43)[C@]2(C)SC1=O 71330788 XEZYYNOAIGHWSB-MSOLQXFVSA-N 379.865 2.991 30 1 GFEF COc1cccc2c3c(cnc12)CCN[C@@]31CCC(=O)[C@H]2[C@@H]1[C@H]1C[C@H]2[C@H]2O[C@@H]12 963052967 HTYKAQKPNLLVCG-ICAAARTOSA-N 376.456 2.597 30 1 GFEF C[C@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3C#N)cc2)C(=O)O)CCCO1 13442238 SUNQSTOHWUIIPY-SIKLNZKXSA-N 378.428 2.906 30 1 GFEF CCOC1=C/C(=C/c2c(N)n3nc(-c4ccccc4)sc3nc2=O)C=CC1=O 6498030 QLBXZUDFEBQHQT-ZRDIBKRKSA-N 392.440 2.843 30 3 GFEF Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(C#N)c1)CC3 82196134 LURCRPUXAKPZMA-UHFFFAOYSA-N 399.410 2.592 30 1 GFEF CN1C(=O)CN=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc21 40955037 QAQYDEZWNNDIDK-UHFFFAOYSA-N 375.428 2.528 30 1 GFEF C/C(O)=N\c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)cc1 7068235 KEOKHNNHHPIBAJ-SFHVURJKSA-N 387.461 2.620 30 1 GFEF COc1ccc(N/N=C(\C#N)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O 1857651736 VIULEPBRZCMMEP-LPYMAVHISA-N 385.376 2.601 30 1 GFEF Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NO)cc1 10450327 CEAPHMVOMZPWQA-CYBMUJFWSA-N 382.869 2.733 30 1 GFEF COc1cc(C#Cc2nc3ncccc3nc2OCCCN(C)C)cc(OC)c1 72181518 DIHIWKCMWXAKKV-UHFFFAOYSA-N 392.459 2.772 30 1 GFEF N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CCCc1ccccc1 95575730 BDHAYCWUCJOADB-BZSNNMDCSA-N 380.452 2.804 30 1 GFEF C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2c1c(O)c1c3c(c4n(c23)[C@H]([C@H](C)O)CC4)C=CC1=O 257428533 GROPDRMIDADBEP-ODOCGEAYSA-N 395.411 2.872 30 1 GFEF in-vitro CC[C@H](C)C(=O)C1=C(O)[C@@](O)(CC=C(C)C)[C@@](O)(C(=O)CC=C(C)C)C1=O 1642676717 UKRMISUTOPLQPG-SZFUDVHCSA-N 378.465 2.740 30 1 GFEF CC[C@H](/C=C/C=C/C=C/C(O)=C1\C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O)CO 102809568 TVSMLVYMTMBUHC-XKCOEEIZSA-N 383.444 2.501 30 1 GFEF COc1cccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)c1 104035591 KCKYRHZXJGDXMH-LAFOYAEKSA-N 395.411 2.982 30 3 GFEF COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N=C2CN(C)CCN2C)cc1 263590356 UEPCKCAOFFAEMS-UHFFFAOYSA-N 397.435 2.763 30 3 GFEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1O 587885543 NRONHLITKGLCAJ-UHFFFAOYSA-N 393.226 2.591 30 1 GFEF N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OC/C=C/COc1cccc(c1)N3 1772588606 GVZMICFSQXWBIZ-KROLTMCQSA-N 388.431 2.888 30 1 GFEF N#Cc1cccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCF)c1 1772587480 GADFHONNYYGCKN-NBYUQASBSA-N 391.512 2.781 30 1 GFEF CC1=CC(=O)[C@H]([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)C(=O)O1 587834483 RUHUNXFPTKBSBP-BGFKGFRFSA-N 382.229 2.984 30 1 GFEF Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccccc1S(N)(=O)=O 13804270 XNSPPXBMBJLHNG-UHFFFAOYSA-O 396.492 2.544 30 1 GFEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)CCC(=O)N3)n1 205072039 SZFWNVNJSHSDHI-DYVFJYSZSA-N 378.436 2.865 30 1 GFEF O=C1C(=O)c2ccccc2C2=C1C[C@H](c1cn(-c3ccc([N+](=O)[O-])cc3)nn1)O2 1857655191 AKDQCCCBHMLCLI-QGZVFWFLSA-N 388.339 2.814 30 1 GFEF CN(C)c1ccc(C[C@H](CS)C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1 13449837 JZFPTCFTXJZGEF-CQSZACIVSA-N 394.518 2.727 30 1 GFEF Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN4[C@@H](C)CO[C@H]2[C@H]34)cc1 53006695 YRZHOYYAXYENGM-FOPRYUNUSA-N 384.407 2.580 30 1 GFEF COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3cnccc13)C2=O 95562062 GZVLKFFYCJUAPT-JMIUGGIZSA-N 390.443 2.593 30 1 GFEF COc1ccc(C#Cc2ccc([C@H]3[C@H](CO)N4CCCCN(C)C[C@@H]34)cc2)cc1 95877173 WJPROCFBRYRJTF-CCDWMCETSA-N 390.527 2.949 30 1 GFEF CN1C(=O)CCC[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1 205058195 PLWFKMKFFURSPO-IRXDYDNUSA-N 391.537 2.611 30 1 GFEF Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)C=C(O)C3=O)=CC2=O 238744535 MEONSSWONSDUKE-UHFFFAOYSA-N 390.347 2.998 30 1 GFEF CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]2CC[C@H]3C[C@]21[C@@H]1O[C@]31C 2356559989 QPSALCSNUCFXMX-PKQYZPLGSA-N 378.509 2.671 30 1 GFEF CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCc1ccc(Cl)cc1Cl 27314383 CVQDOSPJHKPBQQ-ZBINZKHDSA-N 378.369 2.871 30 1 GFEF CC=CC1=CC2=CC(=O)[C@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)C2=CO1 2356598534 SYFXCPIQIAFGIJ-FPOVZHCZSA-N 384.384 2.566 30 1 GFEF Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1 73198361 AVJXCEQSSOGOQN-VCHYOVAHSA-N 387.421 2.514 30 1 GFEF O=C1ON(C(=O)c2ccc3ccccc3c2)C(=O)/C1=C/c1ccc(O)c(O)c1 43834474 LAJGTKXZTMEBPX-SXGWCWSVSA-N 375.336 2.775 30 1 GFEF COCCN1C=CC(=O)[C@]2(c3cccc(Br)c3CCN2C)[C@H]1C 963282152 WIDIRVHSPPHYLM-FZKQIMNGSA-N 379.298 2.566 30 1 GFEF COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)O)cc4)ncnc32)c1 14946199 FMUADIGMEFLZAN-AUEPDCJTSA-N 388.387 2.968 30 1 GFEF C[C@@](CCc1ccc(OCc2cccc(F)c2)cc1)(C(=O)NO)S(C)(=O)=O 169686502 CWFHTQXIORDGHL-LJQANCHMSA-N 395.452 2.646 30 1 GFEF CCOC(=O)Nc1nc(C)c(/C(=N\O)c2ccc(S(C)(=O)=O)cc2)s1 40379799 QHLIWKSANCMLHF-PDGQHHTCSA-N 383.451 2.650 30 1 GFEF COc1cc2c(c3c1C(=O)/C(=C/c1ccc(O)c(O)c1)O3)C[C@@H](C(C)(C)O)O2 95589438 QYYRHQJYLLUVLG-UGIZUQJLSA-N 384.384 2.797 30 1 GFEF CC1(C)CC(=O)C([C@@H](c2ccc(C=O)cc2)c2c(O)nc(O)nc2O)=C(O)C1 299829122 QAQRGSJBUTZHNR-CQSZACIVSA-N 384.388 2.739 30 1 GFEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1C(=O)O 587878133 ZZEZRKMUAXDUNX-UHFFFAOYSA-N 377.227 2.984 30 1 GFEF CC1(C)OC(c2ccc(S(N)(=O)=O)cc2F)=C(c2cc(F)cc(F)c2)C1=O 13559404 PGRCSKUNCNYYCN-UHFFFAOYSA-N 397.374 2.998 30 1 GFEF C[C@@H](O[N+](=O)[O-])C(=O)Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 82156021 SSUJZPOVHZJQGY-SXSAUCFISA-N 384.344 2.847 30 1 GFEF Cc1[nH]nc2c1C1(CCN(C(=O)OCc3ccccc3)CC1)[C@@H](C#N)C(=N)O2 169690887 FBPQNICNFYYKGK-HNNXBMFYSA-N 379.420 2.898 30 1 GFEF C/C=C(\C)[C@H](O)[C@@H](C)/C=C/C=C/CC[C@H](O)CC1=C(C)C(=O)[C@](O)([C@H](C)O)O1 238768845 DJGUIUUEMVFWLL-RPEHOYNOSA-N 394.508 2.536 30 1 GFEF CN(Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928993 OFDCCPQLTRLAND-UHFFFAOYSA-N 398.341 2.812 30 1 GFEF N#Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587887277 IOBRTMJKKCFJFX-UHFFFAOYSA-N 389.198 2.879 30 1 GFEF O=C(O)Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS 653699897 KDSZJUGHUQDOGC-UHFFFAOYSA-N 379.457 2.994 30 1 GFEF C[C@@H](C(=O)c1ccc(F)cc1F)N1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 1857606598 VXSTWXMXGUQUHY-YBTHPKLGSA-N 383.354 2.875 30 1 GFEF CC(=CCCC(C)=CCCC(C)=CC[C@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O)CO 2356343131 JFWIMUNOFLJXJN-BHDDXSALSA-N 376.493 2.768 30 1 GFEF C=C(C)C[C@@]1(O)C(=O)N(Cc2cn(-c3cccnc3)nn2)c2ccc(F)cc21 205213768 HTZRCMQAMBJDNH-FQEVSTJZSA-N 379.395 2.502 30 3 GFEF C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1 27555581 NZNHOVBNJSAOSZ-LLVKDONJSA-N 392.393 2.906 30 1 GFEF C=CCNC(=O)[C@@H](CCCC)N(CCCn1ccnc1)C(=O)c1cccnc1 28952879 LOGOPEDJSQXXIS-LJQANCHMSA-N 383.496 2.672 30 1 GFEF Cc1cnc(N2CCC(C3CCN(c4cc(C#N)nc(C)n4)CC3)CC2)cn1 71341520 GOVGOKPXNWGDER-UHFFFAOYSA-N 377.496 2.888 30 1 GFEF N#C[C@H](c1ccnc(NCCCN2CCOCC2)n1)c1nc2ccccc2s1 140953931 JMXRTPDXTLQHQQ-OAHLLOKOSA-N 394.504 2.876 30 1 GFEF Cc1cccc(COc2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)c1 169686587 SUKWQTFSLMTKFD-HXUWFJFHSA-N 391.489 2.815 30 1 GFEF Cc1nc(N(C)C)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881144 GURSJFMCRMZWCT-UHFFFAOYSA-N 377.275 2.868 30 1 GFEF CCOC(=O)[C@@]1(CC#N)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963186460 QPWLBGADDIMMLF-DOMZBBRYSA-N 390.745 2.630 30 1 GFEF COC[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356414678 NFALXEQTFWVCDH-WTUBIYGXSA-N 392.536 2.738 30 1 GFEF CO[C@@]12CC(=O)/C(=C(O)\C=C\c3ccccc3)C(=O)[C@]1(O)Cc1ccccc1O2 105780643 ISCSKUFWOOOPOR-DVZJRMSASA-N 392.407 2.763 30 1 GFEF C=C(CC)C(=O)c1ccc(OCC(=O)NCO[N+](=O)[O-])c(Cl)c1Cl 40410826 UDZMIJRXZGICMH-UHFFFAOYSA-N 377.180 2.803 30 1 GFEF CCCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O[C@H]1O)C(=O)C=C[C@@H]1O[C@@H]12 142871559 UDCRDQXRAIZJAO-JARFSDGLSA-N 377.481 2.552 30 1 GFEF CCN(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1cnccn1 146896398 XBLBWXKCBAEAGB-UHFFFAOYSA-N 385.468 2.820 30 1 GFEF Nc1cccc(C(=O)O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879376 CEMKMIHKHZVASQ-UHFFFAOYSA-N 377.227 2.984 30 1 GFEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C2=C(NC(=O)C2(C)C)c2ccccc21 587398524 DWZWIKAOXBCJGD-QHCPKHFHSA-N 388.423 2.888 30 1 GFEF C/C(=N\OCCO)c1ccc2ncc([C@H](C)c3cc4cnn(C)c4cc3F)n2n1 96170345 FYVCBFXRWYNZNX-NQYNXFSVSA-N 396.426 2.640 30 1 GFEF COCc1ccc(C(=O)NCc2ccc3cc(C(=O)NO)sc3c2F)o1 299865891 OGTCUGPJWSHSKH-UHFFFAOYSA-N 378.381 2.829 30 1 GFEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)no1 587890622 PCMJKMNXHBXXRZ-UHFFFAOYSA-N 381.215 2.869 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nn[nH]c1Br 587890589 NNCMIPLBERGNAI-UHFFFAOYSA-N 388.052 2.584 30 1 GFEF C=C(C)[C@H](O)Cc1c(OC)cc(O)c2c(=O)c3ccc(O)c(OC)c3n(C)c12 14679123 XPXLXTVQCLZAIS-CQSZACIVSA-N 385.416 2.600 30 1 GFEF biogenic C=C([C@H](O)C=C[C@](C)(O)COC(C)=O)[C@@H]1CC(=O)[C@@]2(C)[C@H]1[C@@H]1[C@@H](C)CC[C@H]12 2356335503 BAUKOQHCLSHMHU-QCQZJVHMSA-N 376.493 2.661 30 1 GFEF COc1cc(/C=C/CO)cc(-c2c(OC)cc([C@@H](O)[C@@H]3CO3)cc2OC)c1O 95912259 RVUMFJDIVFCDEA-LJGXYGFNSA-N 388.416 2.523 30 1 GFEF biogenic,in-vitro CO[C@@H]1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1 653852921 MOSIWAHMPGPLCK-RKCSUWQLSA-N 394.836 2.531 30 1 GFEF N[C@H](CO)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885074 VEQYHBXOJUFCOF-GOSISDBHSA-N 377.271 2.696 30 1 GFEF CCCC[C@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 13520845 KDSNJNDUIRTNNR-IBGZPJMESA-N 392.477 2.541 30 1 GFEF C=C1/C=C(/C)[C@H](CC)OC(=O)[C@@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C/[C@@H](C)C1 169366761 WOFFENQLRMDHKE-ZZCSMVNVSA-N 380.481 2.700 30 1 GFEF O=C1C=CC=C/C1=C1/NNC2=C1[C@H](c1ccccc1F)N(Cc1ccco1)C2=O 100487846 FMKKYBVGLJGBDK-SACXWWFQSA-N 389.386 2.813 30 3 GFEF COc1ccc(/C=C/C(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 40915818 GTTCJPIOYIDBOP-VQHVLOKHSA-N 387.457 2.612 30 1 GFEF CN1C(=O)CN=C(c2ccccc2)c2cc(C#CCCCCC(=O)NO)ccc21 96916626 FXRQXSOJXFXFKW-UHFFFAOYSA-N 389.455 2.918 30 1 GFEF N#Cc1nc2nc(-c3cc(I)ccc3F)[nH]c2nc1C#N 587182341 IAUGZVCKPMPPKR-UHFFFAOYSA-N 390.119 2.507 30 1 GFEF COC1=C(OC)[C@]2(C=CC1=O)N[C@H](C)Cc1cc(Br)c(F)cc12 587810554 LCUDZRKOJODCFQ-VVVCHXIZSA-N 382.229 2.961 30 1 GFEF C[C@@]1(c2cc(C#N)ccc2N)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962631233 JWJZRZMRYNPKAO-KSSFIOAISA-N 391.349 2.901 30 1 GFEF C=C1[C@@H]2C[C@@]3([C@@H]4C[C@H]5[C@@]6([C@H]7CC[C@@]5(C)[C@@H](O7)N(CC)[C@H]46)[C@@H]3C[C@@H]2O)[C@@H]1OC(C)=O 169363937 ZHCWRURMFHHTTG-IWYQLAQPSA-N 399.531 2.727 30 1 GFEF CN(/C(N)=N/c1cc([S@](C)=O)ccc1Cl)c1cccc([S@@](C)=O)c1 27560018 AKPIPDYJVYYOIY-BJKOFHAPSA-N 383.926 2.897 30 1 GFEF COc1ccc(COc2ccc(Br)cc2/C=N/NC(=N)N)cc1 28888649 RABXMKGMSDLPOP-AWQFTUOYSA-N 377.242 2.854 30 1 GFEF O=C(NCCS)C1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 98208071 GMAWQTHVIIUMFA-UHFFFAOYSA-N 391.320 2.657 30 1 GFEF in-vitro COc1ccc2c(c1)C[C@]1(C2)c2c(B3OC(C)(C)C(C)(C)O3)cnc3c2CCN31 963269229 GNLPYRZDSKGYSX-HSZRJFAPSA-N 390.292 2.760 30 1 GFEF C=CCOC(=O)C1=C(C)Nc2c(c(O)nc(=O)n2CC)[C@H]1c1ccc(C)cc1 1772658167 WWSMMSQOAGMCFL-INIZCTEOSA-N 381.432 2.838 30 1 GFEF N/N=C1/c2cc(-c3ccc(C(=O)O)cc3)ccc2-n2c1nc1ccccc1c2=O 1857743959 MKAGEYSRWZVPRA-PLRJNAJWSA-N 382.379 2.775 30 1 GFEF COc1cc(C=CCO)cc(-c2c(OC)cc([C@H](O)[C@H]3CO3)cc2OC)c1O 2356679389 RVUMFJDIVFCDEA-QUCCMNQESA-N 388.416 2.523 30 1 GFEF CC1=C2[C@H]3OC(=O)[C@H](CNC[C@@H](O)c4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O 82051177 YUXYIVFOBWNUDT-UDGUBZESSA-N 381.472 2.723 30 1 GFEF C=C1[C@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@H]4[C@@]5([C@@H]6CC[C@@]4(C)[C@@H](O6)N(CC)[C@H]15)[C@@H]3C[C@@H]2O 255287014 ZHCWRURMFHHTTG-XAPSJECXSA-N 399.531 2.727 30 1 GFEF N#Cc1ccnc(N=c2cc(C3CCN(C4COC4)CC3)n(CC3CCC3)[nH]2)c1 473154703 KOFKETXAQRCNNS-UHFFFAOYSA-N 392.507 2.694 30 1 GFEF N#Cc1cccc2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)[nH]c12 587263725 ZRCMQVKHVIBFRY-UHFFFAOYSA-N 390.403 2.826 30 1 GFEF N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3cc[nH]n3)CC2)cc1 72100992 WLNYBPMJTVBYMQ-OAQYLSRUSA-N 386.459 2.660 30 1 GFEF C[C@@H](/N=C(\O)[C@@H](C)N1Cc2ccc(N3CCOCC3)nc2C1=O)c1ccccc1 82083269 VOGVXAHZWWHNTG-HZPDHXFCSA-N 394.475 2.980 30 1 GFEF CC(C)n1c(=O)c2c3c(cnc2n(C(C)C)c1=O)C(=O)C1=C(C3=O)[C@H]2CC[C@H]1C2 299840657 YGAUBQPIBYPVLT-RYUDHWBXSA-N 393.443 2.826 30 1 GFEF C=CCCCCC[C@H](C=CC#CC#CCCC)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O 2356674256 AXNKBWZRPXYTLW-PZORDLPLSA-N 390.520 2.699 30 1 GFEF CCCN(CC1CCC1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1 27192715 VLBFOPQHCSDUFT-UHFFFAOYSA-N 376.501 2.621 30 1 GFEF CC(=O)OC[C@]12C(=O)C=C(C)[C@](C)(CCc3ccoc3)[C@@H]1[C@H](O)CC[C@]21CO1 2356671662 GYHZFNZXWDGMAW-AMGKQAFBSA-N 388.460 2.837 30 1 GFEF C[C@H](CO)/N=C(\N)c1c(Nc2ccc(C(F)(F)F)cc2Cl)s[nH]c1=O 34802646 FTZJIQKFWAAGHZ-ZCFIWIBFSA-N 394.806 2.938 30 1 GFEF C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1c1cccc(F)c1 1911585481 QEFMJVCBMXAFTB-CQSZACIVSA-N 377.427 2.603 30 1 GFEF CC(C)N(C(=O)[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@@]1(C(=O)N(C(C)C)C(C)C)[C@@]5(C#N)[C@@H]42)C(C)C 195470117 IWZOZEDYLBRHMM-QLOOODOXSA-N 383.536 2.909 30 1 GFEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2csc(N3CCNCC3)n2)c1 82061700 LURRZNRDBGENQN-SFHVURJKSA-N 397.548 2.989 30 1 GFEF N#C[C@@H]1CCCN1C(=O)CN[C@H]1CC[C@H](Nc2ccc(C(F)(F)F)cn2)CC1 299847340 NTXLNAGKWGQECP-JYJNAYRXSA-N 395.429 2.928 30 1 GFEF C[C@](CCc1ccc(-c2cccc(F)c2F)cc1)(C(=O)NO)S(C)(=O)=O 169708119 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COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@]43C 85531524 GNPWDPZTRHBTJY-IGXZMWGJSA-N 390.476 2.707 30 1 GFEF biogenic,in-vitro CC(C)=CCC(=O)[C@@]1(O)C(=O)C(C(=O)CC(C)C)=C(O)[C@@]1(O)CC=C(C)C 195792126 KXBNQEYVZSCSNH-LEWJYISDSA-N 378.465 2.740 30 1 GFEF in-vitro COCC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(C#N)cc3)ccc1N[C@H]2CO 95878590 ASHOASMCQGUUAE-XJABCFGWSA-N 377.444 2.548 30 1 GFEF CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2cc[n+]([O-])cc2)c1 299853736 PBYLESSQIWZUEG-CQSZACIVSA-N 389.459 2.668 30 1 GFEF COC(=O)c1cnc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881607 SMWWIKVQBCCCFA-UHFFFAOYSA-N 393.226 2.591 30 1 GFEF O=C(N[C@@H](Cc1ccccc1)C(=O)OCCCS)C1Cc2ccccc2C1 13586984 YKMLVQFGXAYFHY-FQEVSTJZSA-N 383.513 2.992 30 1 GFEF COc1ccc(S(=O)(=O)[C@H](CCCc2ccccc2)CC(=O)NO)cc1 13782893 JXKHWYPWBNGVBP-GOSISDBHSA-N 377.462 2.756 30 1 GFEF CN1CCN(c2ccc(NC(=O)c3cc(C#N)c[nH]3)c(N3CCCCC3)c2)CC1 29039476 NZRFILSWDBFAQV-UHFFFAOYSA-N 392.507 2.881 30 1 GFEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@H](CC[C@@](C)(OC(C)=O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O 38896875 QODOELUKAUITNQ-OVLRYGLWSA-N 392.492 2.771 30 1 GFEF CSCC[C@@H](/N=C1/c2c(O)cccc2Cc2cc(CO)cc(O)c21)C(=O)O 103133044 OJAUVDIYRSMGLX-DIGCTUSJSA-N 387.457 2.538 30 1 GFEF N=c1[nH]cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1N 587885439 IOYKKBHEKVAYNV-UHFFFAOYSA-N 383.666 2.747 30 1 GFEF COc1cc(C(=O)O)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889624 PSWOKKCVPLRKPV-UHFFFAOYSA-N 393.226 2.806 30 1 GFEF CC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)[C@@H]3C[C@H]4OC(=O)C(C)=C4[C@H]4O[C@]34CC[C@@H]2C1(C)C 2356735453 ALMOXQTUVRCETM-OCPYVZKLSA-N 390.476 2.525 30 1 GFEF N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cnccn4)C3)C2)c1 4238111 TXPLBCHFKFGLBV-OAQYLSRUSA-N 390.447 2.508 30 1 GFEF N#CCCN1N=C(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)OCC1=O 13826749 KTRRTVZNBWZJNR-UHFFFAOYSA-N 380.360 2.608 30 1 GFEF CC[C@H](C)[C@@H]1OC(C)(C)O[C@]1(C)C=CC1=CC2=CC(=O)[C@](C)(O)[C@@H](O)[C@H]2CO1 2356459346 IWEMHAGFVAXHLO-DOPNXYPXSA-N 392.492 2.650 30 1 GFEF CSC1=CC(=O)C=C2S[C@H]3C[C@@]12C1=C(N3)C(=O)c2[nH]cc3c2C1=NCC3 142987322 RDHYWBGNFUJJOD-HXPMCKFVSA-N 381.482 2.576 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]nc(O)c2c1 587889344 YLDKVSQRDNISNU-UHFFFAOYSA-N 375.215 2.681 30 1 GFEF C=CCCN([C@@H](C)C(=O)OC)S(=O)(=O)c1ccccc1Br 13659652 QYUKBGWXMPXLCN-NSHDSACASA-N 376.272 2.577 30 3 GFEF O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O)NO 40939960 HCTRTWMUYIANAS-YBEGLDIGSA-N 384.413 2.807 30 1 GFEF O=C(O)CCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O 71329382 DBCPRKFXDFQSBY-UHFFFAOYSA-N 383.379 2.628 30 1 GFEF C=CCNS(=O)(=O)c1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587450941 WCVOGPWROLCROH-DYESRHJHSA-N 399.468 2.822 30 1 GFEF O=C1C=C[C@@]2(c3c(Cl)ccc4c3CCN2[C@H]4C(=O)O)c2c(O)ccc(O)c21 962574933 QKPWVZSVYUCBFZ-UYAOXDASSA-N 383.787 2.745 30 1 GFEF C[C@@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)nc1)c1ccc(F)nc1 40422664 KLGIIFLXERSHOH-LBPRGKRZSA-N 376.370 2.704 30 1 GFEF CC(C)=Cc1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS 147362262 FZUQSPKBDWCMEQ-UHFFFAOYSA-N 396.563 2.856 30 1 GFEF C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)N1CCOCC1 253634064 ACOCIZXLRWIONJ-KGVYPZOGSA-N 386.536 2.760 30 1 GFEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCn3ccnc3)cc2)nc1C 1857575212 CFUYDLWNRHZSAA-MFKUBSTISA-N 391.504 2.964 30 1 GFEF C[C@@H]1C[C@@H]2O[C@H]2C[C@@H](O)C=CC(O)=Cc2c(Cl)c(O)cc(O)c2C(=O)O1 2356573460 NZMLRMZZFPSQHJ-HLCOSHSZSA-N 382.796 2.674 30 1 GFEF C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2ccccc2)cc1OC 29126656 UJECFIRQDNSFBW-QFIPXVFZSA-N 377.440 2.757 30 1 GFEF N=C(N)N/N=C/c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1 28888483 DKOIBNUSTBVSRG-UFWORHAWSA-N 392.213 2.753 30 1 GFEF COc1ccc(S(=O)(=O)Nc2ccc3nc(/C=C/C(=O)NO)ccc3c2)cc1 1911575632 VRGMCOQHFFFVJH-VZUCSPMQSA-N 399.428 2.563 30 1 GFEF COc1ccc([C@](O)(C(=O)OCC#CCN2C[C@H]3C[C@H]3C2)C2CCCC2)cc1 28473078 FVUJGTUMLXJKBD-IXFSTUDKSA-N 383.488 2.571 30 1 GFEF CN1CCC(Nc2ccc3ncc(-c4cnn(-c5ccc(C#N)cc5)c4)n3n2)CC1 96937450 XWNIMTDJLUFBOE-UHFFFAOYSA-N 398.474 2.960 30 1 GFEF N#Cc1ccc(Oc2ccc(-c3cc([C@H](O)CO)cc(C(N)=O)n3)cc2)cc1 114593013 LMMKVOFEBKZIES-HXUWFJFHSA-N 375.384 2.537 30 1 GFEF CC(=O)O[C@H]1C[C@@](C)(OC(C)=O)C[C@H]2CC(=O)/C3=C/CCN(C)CCC[C@@]321 238736109 JPBLUZJDSPCKOV-PCGMAOHUSA-N 377.481 2.651 30 1 GFEF COc1c(C(C)C)cc2c(c1OC)[C@@]1(C=O)C=CC(=O)C(C)(C)[C@@]13O[C@H]3C2=O 238764270 FQRPJCSRTNMLFM-ILWGZMRPSA-N 384.428 2.763 30 1 GFEF Cn1cc(C(=O)/N=C2\SC[C@@](C)(O)N2c2ccc(Br)cc2)cn1 473089341 KXCFANWEIHUNCD-SULWINFOSA-N 395.282 2.641 30 1 GFEF CC1=CC(=O)[C@H]([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)C(=O)O1 587834186 QUDRRUVTFFRHCA-WILFGZOFSA-N 382.229 2.984 30 1 GFEF N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)N=c2cc[nH]cc2)CC1 1772617358 LZCSSPZTUKRASV-UHFFFAOYSA-N 375.407 2.918 30 1 GFEF CCCCCCC[C@H](O)CCCCCCC(=O)CCN(O)C(=O)[C@H](N)CO 2356578054 BTDCXEKYDLOEAE-PKOBYXMFSA-N 388.549 2.545 30 1 GFEF C=C(C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21)[C@@H](CO)OC 2356657941 YPQOLUGHCAWRBO-FCGDIQPGSA-N 376.449 2.636 30 1 GFEF CC(C)=CCC1=C2O[C@H](C(C)(C)O)C[C@]2(O)C(=O)C(C(=O)CC(C)C)=C1O 2356818929 DXPAMBUYLZRLIJ-BTYIYWSLSA-N 378.465 2.898 30 1 GFEF C[C@@]1(OC(=O)c2cnc3ccccc3n2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O 8860665 GXLKOXUDSCZVDH-JOCHJYFZSA-N 388.379 2.832 30 3 GFEF Oc1ccc([C@@H]2C/C(=N\NC(=S)N3CCOCC3)c3ccc(O)cc3O2)cc1 58494221 LIKCDJXTVSHTFH-KOXKPCSVSA-N 399.472 2.532 30 1 GFEF N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 28888472 MGHWQFUDABCMQA-UFWORHAWSA-N 392.213 2.753 30 1 GFEF CCCCCCCCCCCC=CC[C@H](OS(=O)(=O)O)[C@H](O)[C@@H](N)CO 2356521427 XJZGUAOGZWCCNE-OKZBNKHCSA-N 395.562 2.722 30 1 GFEF Cc1ccc(C=NN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)o1 2356692685 HAKSUYITDNRWNB-SFHVURJKSA-N 390.443 2.934 30 1 GFEF C=C(COC)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1 218979443 FXPMQCJIEZKXKK-UHFFFAOYSA-N 380.404 2.943 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc(F)c1C(=O)O 587892868 FZECCNSVHPARBR-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(C[C@H]2CCOC2)c1 587885361 FLXYOHGFUDNOCQ-OAHLLOKOSA-N 392.286 2.937 30 1 GFEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1O 587880558 RDCQUXUEYBEHAA-UHFFFAOYSA-N 394.214 2.900 30 1 GFEF CNc1ccc(-n2ccc3c[nH]c(=N)nc32)cc1C#C[C@@](C)(O)c1nccs1 1857576722 ZFPVCWYNWLCUJZ-HXUWFJFHSA-N 390.472 2.590 30 1 GFEF CCCCS(=O)(=O)Nc1ccccc1C#CCC[C@@H]1OC(O)=C(O)C1=O 100913836 AXPZZGSWLKJHDP-HNNXBMFYSA-N 379.434 2.613 30 1 GFEF CCCCS/C=C(/C)C[C@@H]1OC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O 29347389 CMHGKCGBIBJFGN-BBQNKDGBSA-N 388.570 2.725 30 1 GFEF C=C[C@]1(C)C[C@H](OC(=O)C(=CC)OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2C[C@H](C)C1=O 2356528888 MIXCPNGCQCTNLD-LRRGKUICSA-N 390.432 2.654 30 1 GFEF N#C[C@@H](Cc1ccc(-c2ncc(Cl)cn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219324806 AKPGVXYITPFJOW-UOQGXUADSA-N 399.857 2.627 30 1 GFEF CCc1cc2[nH]c(=O)c(C#N)c(-c3ccc(NS(C)(=O)=O)cc3)c2c(C)n1 230584217 RGARWRHBMWUMJL-UHFFFAOYSA-N 382.445 2.704 30 1 GFEF in-vitro COC(=O)/C(Br)=C(/C#Cc1cc(Cl)ccc1OC)C(=O)OC 587898002 ATIRGOFGIRJJTD-ACCUITESSA-N 387.613 2.695 30 1 GFEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C=O 587887613 UVSITFCNDOFANN-UHFFFAOYSA-N 377.227 2.920 30 1 GFEF O=C(CN(Cc1ccc([N+](=O)[O-])cc1)Sc1ccccc1[N+](=O)[O-])NO 13808325 KOFNJKLYWDTWHZ-UHFFFAOYSA-N 378.366 2.518 30 1 GFEF CO/N=C(\c1ccc(Cl)cc1)[C@@H](CN1CCN(c2ccccn2)CC1)OC 36476247 QCUYOTOCPIEGQR-HLNJFSBGSA-N 388.899 2.923 30 1 GFEF O=C(CCCC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)NO 73137950 HEDBSXFMGOEZEK-UHFFFAOYSA-N 394.415 2.782 30 1 GFEF O=C(/C=C/c1ccc2c(c1)nc(COCc1ccccc1)n2CCCO)NO 40828496 OGQQJAWBKVRPGO-CSKARUKUSA-N 381.432 2.654 30 1 GFEF CC[C@H](C)[C@@H]1OC(C)(C)O[C@]1(C)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@H]2CO1 143733390 IWEMHAGFVAXHLO-VEKXZWMCSA-N 392.492 2.650 30 1 GFEF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)=C[C@@]2(C)[C@@]1(O)C(=O)CO 253754414 MVDXDDKKTDRSCE-CZTUKCCVSA-N 390.451 2.587 30 1 GFEF COc1ccc(Cl)cc1C(=O)NCCc1ccc(CCC(=O)NO)cc1 1772650648 HSKUIHSQSDKRRQ-UHFFFAOYSA-N 376.840 2.759 30 1 GFEF 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CC/C(=N/NC(=N)N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 1857540159 GTYHXQRJNNAHLA-XLNRJJMWSA-N 383.477 2.784 30 1 GFEF CCc1nn2c(/C=N/N=C3NC(=O)[C@@H](C)S3)c(-c3ccccc3)nc2s1 1857545263 CFRUKMFHELHGBF-SVXRXWARSA-N 384.490 2.962 30 1 GFEF Cc1ccc(C#C[C@](C)(O)c2nccs2)cc1-n1ccc2c[nH]c(=N)nc21 1857587329 UHFKWVPDMGBOPO-FQEVSTJZSA-N 375.457 2.857 30 1 GFEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O 15111390 IHWMCWUEIIJTJY-JFGZCMJWSA-N 388.460 2.640 30 1 GFEF biogenic,in-vitro C[C@@](CCc1ccc(OCCC2CCCC2)cc1)(C(=O)NO)S(C)(=O)=O 169686590 PBOLLEPAEFJGKR-LJQANCHMSA-N 383.510 2.887 30 1 GFEF CCn1nnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc21 587888695 PLFQHGWLVPEICQ-UHFFFAOYSA-N 388.258 2.863 30 1 GFEF Cc1cncc(-c2ccnc(N[C@@H]3CCc4ccc(C(=O)NO)cc4C3)n2)c1 113850338 RCQLBXRWYJZYRA-GOSISDBHSA-N 375.432 2.935 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/NC(=S)NCCCC)=CCC[C@@]1(C)O[C@@H]21 1911572225 RMWJGKGUCUHVCC-HVFHRZPBSA-N 391.537 2.992 30 1 GFEF 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C/C(=N\NC(=N)N)c1ccc(NC(=O)c2cc(-c3ccccc3)n(C)n2)cc1 1772578264 GXGUNISTZXZEII-ZMOGYAJESA-N 375.436 2.546 30 1 GFEF O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CN(Cc3ccc(F)cc3)C1)O2)NO 116482778 SGDCUJDASIIDFD-XBXARRHUSA-N 382.391 2.564 30 1 GFEF CC=C(C)C(=O)OCc1c(C(C)=O)c(O)c(OC)c2c1[C@H](C)[C@@H]1O[C@@H]1[C@H]2O 2356439305 MTYVORPSHXIKQD-MSFNXAMCSA-N 376.405 2.531 30 1 GFEF CCn1cc(C(=O)O)c(=O)c2c1C(=O)C=C(Nc1ccc(F)c(Cl)c1)C2=O 101670397 LCDLYJMLJMDRNL-UHFFFAOYSA-N 390.754 2.734 30 1 GFEF CCN1C(=O)/C(=C\N/N=C\c2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21 34138279 HBQIYRJMHHGUIF-BFAGHMEESA-N 387.443 2.632 30 1 GFEF C[C@]12CCC[C@@](C)(COC(=O)CCC(=O)O)[C@@H]1C[C@@H](O)C1=CC(=O)CC[C@@H]12 147531016 STQJSXJFRPGERY-FIZLFTKOSA-N 378.465 2.877 30 1 GFEF O=C(CCCCCN(CC(=O)NC1CCCCC1)C(=O)c1ccccc1)NO 1772575056 LEJKKVWLWQAKJA-UHFFFAOYSA-N 389.496 2.644 30 1 GFEF C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 13521632 PXFCVALKVVALQA-HMGDJEQRSA-N 379.796 2.953 30 1 GFEF 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C=C1[C@H]2C[C@]3([C@@H]1O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@]4([C@@H]1N(CC)C5)[C@@H]3CC2=O 1857746694 GKIYYIFRWXNIOV-DBGMDTDVSA-N 399.531 2.571 30 1 GFEF CC=C(C)C(=O)OCc1c(C(C)=O)c(O)c(OC)c2c1[C@H](C)[C@@H]1O[C@H]1[C@@H]2O 2356439306 MTYVORPSHXIKQD-UQMHZMEQSA-N 376.405 2.531 30 1 GFEF N/C(=N\C(=O)CC(c1ccccc1)c1ccccc1)NCCCc1c[nH]cn1 40897275 UPTJWSNQGUAZJA-UHFFFAOYSA-N 375.476 2.995 30 1 GFEF Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(C#N)cc1)CC3 82196132 WIVJRSPFTOCRMY-UHFFFAOYSA-N 399.410 2.592 30 1 GFEF C/C(=N\N=C1/SCC(=O)N1CN1C(=O)c2ccccc2C1=O)c1ccccc1 653794428 OUXPIVSQEJYUGR-JFNKQFOPSA-N 392.440 2.596 30 1 GFEF Cc1ccc([C@H](Nc2c(Nc3cccc(C#N)c3O)c(=O)c2=O)C2(C)COC2)o1 207360763 RUASFSCZZJLOFQ-FQEVSTJZSA-N 393.399 2.695 30 1 GFEF Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCO)sc21 13672757 AQZVARLWSXIONB-UHFFFAOYSA-N 386.860 2.527 30 1 GFEF CSCC[C@H](NCc1cccc2c(NC[C@@H](N)CS)cccc12)C(=O)O 13762262 KNPCNXIVYPOVIW-KDOFPFPSSA-N 393.578 2.805 30 1 GFEF C=CCN1CCN(Cc2ccccc2)[C@H](C(=O)Oc2c(OC)cccc2OC)C1 26144912 DEMCVZQJKHOIEQ-IBGZPJMESA-N 396.487 2.982 30 1 GFEF COC(=O)C1CCN(/C(=N\O)c2cccnc2Oc2ccc(OC)cc2)CC1 72101376 ZKTSRMXSBFBFFN-PYCFMQQDSA-N 385.420 2.903 30 1 GFEF C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@](O)(CC(C)=C[C@@H](O)C1)O[C@H]4OC(C)=O 2356437001 CMJANKGYCHNBQY-YGFCNAKASA-N 392.492 2.976 30 1 GFEF C=C(C(=O)O[C@@H]1C/C(C)=C/CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]21)[C@H](CO)OC 103554550 YPQOLUGHCAWRBO-SZHMCISUSA-N 376.449 2.636 30 1 GFEF biogenic,in-vitro CCCCCCCN[C@@H](CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC 103280065 NBMDKALKGVTPNQ-IKLKHMQRSA-N 387.517 2.760 30 1 GFEF O=C(Cc1cccc(NC(=O)c2cccc(COc3ccccc3)n2)c1)NO 28458905 NHLBZKSIGVTEGJ-UHFFFAOYSA-N 377.400 2.961 30 1 GFEF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCNC(=O)/C=N/O)CC2 146123747 ZVZSLBUSLSPXSM-NMWDDECMSA-N 397.475 2.618 30 1 GFEF N/C(=C\c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)NO 587883314 GAUBNNHOYHPBIB-VCHYOVAHSA-N 390.270 2.940 30 1 GFEF 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N#Cc1cc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2cc1C#N 586919998 CGCUQHPINVMWOM-UHFFFAOYSA-N 376.441 2.811 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)NC(=O)C2=O 587884590 OIKRPEWWGDIBGQ-UHFFFAOYSA-N 387.222 2.839 30 1 GFEF C=CC[C@]12C[C@H](OC)[C@@H]3O[C@@H]3[C@]1(O)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H]2C 2356508901 UKAITEKDMBYUMB-YUDNLWSSSA-N 376.449 2.848 30 1 GFEF Cc1cc(Sc2cccc(Cl)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N 3918625 SOJGMGQDBKUTIX-UHFFFAOYSA-N 397.909 2.617 30 1 GFEF COC1=C[C@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C 100067832 IOSXSVZRTUWBHC-LLXCLGJCSA-N 388.460 2.819 30 3 GFEF in-vitro C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@@H](OC(=O)C(C)=CC)[C@H]12 2356430589 WBRQQRMCYXDWBZ-QCBJHINXSA-N 376.449 2.612 30 1 GFEF C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@H](C(C)C)C1 61944735 ZANMSWMZLXXXCT-KRWDZBQOSA-N 399.354 2.554 30 3 GFEF C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(C)=O)[C@]3(C[C@H]5[C@@H]76)[C@@H]1OC(C)=O 299864835 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C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CCC=C(C)[C@@H](OC(=O)C[C@]3(C)O[C@@H]3C)C[C@H]12 2356337145 WQJHDMOHRMVSTC-RZSOMKJFSA-N 376.449 2.851 30 1 GFEF Cc1ccc(C=NN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)o1 2356692684 HAKSUYITDNRWNB-GOSISDBHSA-N 390.443 2.934 30 1 GFEF CCN(CC)c1ccc(/C=N\NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 33530341 VXXSSODKNLNCPH-AQTBWJFISA-N 376.438 2.753 30 1 GFEF CO/N=C(\N)c1ccc(-c2cc(-c3ccc(/C(N)=N/OC)cc3OC)no2)cc1 103226131 RNMJLJKKLMYOEH-UHFFFAOYSA-N 395.419 2.551 30 1 GFEF C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2c1c(O)c1c3c(c4n(c23)[C@@H]([C@@H](C)O)CC4)C=CC1=O 257428534 GROPDRMIDADBEP-VKGQZYTDSA-N 395.411 2.872 30 1 GFEF in-vitro COc1nc(C(=O)O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881476 MSASFENZNLDZKD-UHFFFAOYSA-N 393.226 2.806 30 1 GFEF Cc1cnn(-c2ccncc2N2CCC(C(=O)N3CCC[C@]3(C)C#N)CC2)c1 1857617030 KPALAXWYCAXUSK-OAQYLSRUSA-N 378.480 2.697 30 1 GFEF COc1cc2c3c(c1OC)C(=O)C=C3N(S(=O)(=O)c1ccc(C)cc1)CC2 1620287 JSHLZAMWNIGXHA-UHFFFAOYSA-N 385.441 2.796 30 1 GFEF N#C/N=C(\NCc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1ccncc1 103230447 PIMKIYSZKZIKMQ-UHFFFAOYSA-N 391.456 2.953 30 1 GFEF CO[C@@H]1[C@]2(C)[C@H](CC[C@H](OC(=O)C=CSC)[C@@H]2C)C[C@]23OC(=O)[C@@H](C)[C@@]12O3 2356542508 ULNGGZOBSDELFB-CMEATTFCSA-N 396.505 2.904 30 1 GFEF N#Cc1ccnc(N=c2cc([C@H]3CCN(C4COC4)C3)n(C3CCCC3)[nH]2)c1 473154445 HPCAFTNDPHAAGH-INIZCTEOSA-N 378.480 2.618 30 1 GFEF COc1ccc(S(=O)(=O)[C@H](Cc2ccc3ccccc3c2)C(=O)NO)cc1 13520752 JRBJMWFZOMECPK-LJQANCHMSA-N 385.441 2.739 30 1 GFEF C=C1[C@@H]2C[C@@]3([C@@H]4C[C@H]5[C@]6([C@H]4N(CC)[C@@H]4O[C@@H]6CC[C@]54C)[C@@H]3C[C@@H]2O)[C@@H]1OC(C)=O 169363939 ZHCWRURMFHHTTG-GBBPJXQGSA-N 399.531 2.727 30 1 GFEF CO/N=C(\N)c1ccc(-c2cc(-c3ccc(/C(N)=N/OC)cc3OC)on2)cc1 103226126 LDDZFTGZIHPSHS-UHFFFAOYSA-N 395.419 2.551 30 1 GFEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(O)O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C 2356634503 IRQUJSYHHRWLLC-UJAYGZPYSA-N 378.465 2.832 30 1 GFEF CC(C)N/C(=N/S(=O)(=O)c1cnccc1Nc1ccc(Cl)cc1)NC#N 6013570 ULTCNYNBAHAWFF-UHFFFAOYSA-N 392.872 2.592 30 1 GFEF COc1ccc(S(=O)(=O)[C@](C)(C/C=C/c2ccccc2)C(=O)NO)cc1 13520783 BKJCTJQMBGJOHN-MBNRZODZSA-N 375.446 2.837 30 1 GFEF COC(=O)C(/C(O)=N/c1nccs1)=C1/SCC(=O)N1c1ccccc1 40414058 PQZWNBLGQBEMQZ-WYMLVPIESA-N 375.431 2.896 30 1 GFEF C=CCOC(=O)N1CCc2c(c(=O)oc3c(C4OCCCO4)c(O)ccc23)C1 169347629 MKZNAPZHGSOKRF-UHFFFAOYSA-N 387.388 2.615 30 1 GFEF CN(C)/C=C/C(=O)c1c[nH]c2ccc(-c3cncc(NCCN(C)C)n3)cc12 169348295 DUFIMJJOXXCXAS-VQHVLOKHSA-N 378.480 2.856 30 1 GFEF C/C=C(/C)C(=O)OCc1c(C(C)=O)c(O)c(OC)c2c1[C@@H](C)[C@@H]1O[C@@H]1[C@H]2O 66251651 MTYVORPSHXIKQD-GTNOQCDASA-N 376.405 2.531 30 1 GFEF CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2n1 73169690 QGCFRSYWGLGDTC-GOSISDBHSA-N 393.509 2.802 30 1 GFEF CN[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)c(F)c3)n2)[C@@H](C#N)C1 221855273 ZHYFSXYFQAYEQD-UVWXRNBGSA-N 390.850 2.971 30 1 GFEF C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(COC(C)=O)CCC[C@@]4(C)[C@H]2CC[C@@H]1[C@H]3O 95908923 NNZOHPKQHVWRAS-VQTCTWCQSA-N 376.493 2.639 30 1 GFEF biogenic,in-vitro CC(C)(C)OC(=O)N=c1[nH]nc(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)s1 587024363 XIQUMLXDAFCBNH-UHFFFAOYSA-N 381.421 2.517 30 1 GFEF CC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 39180703 DYLYXTDDXPNHHM-FQMQPWHVSA-N 398.569 2.716 30 1 GFEF CC(=O)NC[C@H]1[C@@H](c2ccc(C#CC(C)C)cc2)[C@@H](CO)N1Cc1ccccn1 95871695 WMSYEJPQBPUOQA-RBZQAINGSA-N 391.515 2.554 30 1 GFEF O=C(O)COc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587888258 ITOZISTZDZOJJC-UHFFFAOYSA-N 393.226 2.562 30 1 GFEF CC[C@](C)(O)c1cn([C@@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)nn1 96904270 ZFNUJYXVCGAIRX-SZNDQCEHSA-N 381.432 2.969 30 1 GFEF C/C(=N\OCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1cccnc1 169716342 KWXVIFZQEZECGR-LPYMAVHISA-N 385.445 2.947 30 1 GFEF CN(C)CCOc1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1 587261984 KXZRQAHGCWDBNB-UHFFFAOYSA-N 396.403 2.560 30 1 GFEF COc1ccccc1[C@@]1(C=O)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962628906 DEZKRFDZQMQRTJ-DHIUTWEWSA-N 390.439 2.785 30 1 GFEF CCOC(=O)c1c(C)[nH]c(C)c1[C@@]1(CC#N)N[C@H](C(=O)O)Cc2cccc(F)c21 962906565 QMZQKUWAIFRJAG-YCRPNKLZSA-N 399.422 2.704 30 1 GFEF O=C(CN1C(=O)N(Cc2ccccc2)[C@@]2(CCCCc3ccccc32)C1=O)NO 1857574170 JGZSTJKMFWQYDD-JOCHJYFZSA-N 393.443 2.578 30 1 GFEF CCOC(=O)[C@H]1C(=O)C=C(C)[C@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 13118269 FRNMTWXQMUDELL-BBWFWOEESA-N 375.377 2.566 30 1 GFEF CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccn3)nn2)O1 40891686 YLFICSLUBUEBKQ-SGLNWRHMSA-N 395.507 2.732 30 1 GFEF CCCCCCCCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O 64373422 CBYZDFQCAFRHGO-UCGFNCKJSA-N 380.481 2.924 30 1 GFEF C#C[C@H](Cc1ccccc1)N1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O 72142477 SSUJRRVVKOBAIU-IIBYNOLFSA-N 388.423 2.678 30 1 GFEF Oc1nc(S)nc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc12 586910840 STKJJWVXIPEHPQ-CQSZACIVSA-N 376.482 2.997 30 1 GFEF CN(C)/C(=N\C#N)NCCCCCCCCCCCCN/C(=N\C#N)N(C)C 28865622 ZKCNTAVQBHSRJN-UHFFFAOYSA-N 390.580 2.864 30 1 GFEF CC1(C)N(O)c2ccc(COc3cccc(/C=N/NC(N)=S)c3)cc2[N+]1=O 377464137 WEWVPULCPDTIHK-KEBDBYFISA-O 386.457 2.788 30 1 GFEF COC(=O)c1onc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880000 ARVPLYSVSLHYPT-UHFFFAOYSA-N 381.215 2.787 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(C(=O)O)c(F)c1 587894292 XOBGHWWVFBLDLU-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF CC1=CC(=O)c2c(O)c3c4c5c(cc(O)c1c25)[C@](C)(O)C(O)=C4C(=O)C=C3O 2356343744 UVVUEROGUMUFFQ-NRFANRHFSA-N 378.336 2.822 30 1 GFEF C=CCN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@H]2[C@@H](OC(C)=O)C=C[C@H]3[C@H]1C5 4215581 PRQBBJWORXAHMN-JIAAILLZSA-N 395.455 2.545 30 1 GFEF in-man CC[C@@H](C)[C@H](NC(=O)NC(C)C)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12 27425985 WCOMDIVUMMKSKH-OGWOLHLISA-N 386.496 2.516 30 1 GFEF COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(C)=O)[C@@H](CO)N3C)cc1 95878374 SSLZPHQIERIPTB-AGILITTLSA-N 390.483 2.815 30 1 GFEF COCCCOc1cc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)ccn1 299826553 PTYCTZYNMQMYQY-QGZVFWFLSA-N 381.457 2.623 30 1 GFEF N#CC1(c2ccc(Cl)cc2)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1 1772577413 BJESSHFYGZODNG-UHFFFAOYSA-N 396.838 2.734 30 1 GFEF COC1=C/C(=C2/C=C(C(=O)O)c3c(cc(OC)c(OC)c3OC)N2)C=CC1=O 104007471 QOTFQVYWOXOWPN-BENRWUELSA-N 385.372 2.529 30 3 GFEF C=CCOC(=O)Nc1nc(CCNC(=O)OC(C)(C)C)c(C(=O)OC)s1 199229616 VNOSJPQJXZTNRM-UHFFFAOYSA-N 385.442 2.731 30 3 GFEF COC[C@H](O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356414677 NFALXEQTFWVCDH-OALMZKFQSA-N 392.536 2.738 30 1 GFEF N#CCNC(=O)[C@@H](CCc1c(F)cccc1F)NC(=O)OCc1ccccc1 82065610 CZIDHFKATDQHTL-GOSISDBHSA-N 387.386 2.832 30 1 GFEF COc1ccccc1C#Cc1ccc([C@@H]2[C@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1 95898157 VFHDDKSZNLSDOB-QNWVGRARSA-N 386.451 2.684 30 1 GFEF CC(=O)OC[C@@H]1O[C@H](C#Cc2ccc(Br)cc2)C=C[C@H]1OC(C)=O 253915551 BALLZEPHHXBGEM-KURKYZTESA-N 393.233 2.619 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O)C2=O 587907762 PGXXMMSWQCPPRP-NSHDSACASA-N 383.787 2.818 30 1 GFEF N#Cc1cc(Br)c2[nH]c(CCCn3ccc([N+](=O)[O-])n3)nc2c1 587275050 REUFIOYCXUXYSE-UHFFFAOYSA-N 375.186 2.935 30 1 GFEF O=C1C(=C2C=CNC=C2)[C@@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)c2ccccc21 962895787 IQIRSMXDPRHTJY-FDDCHVKYSA-N 388.398 2.792 30 1 GFEF COc1ccc(NC(=O)C[n+]2cccc(C(=O)Nc3ccc(OC)cc3)c2)cc1 103172219 VPCIUCSDMPIATO-UHFFFAOYSA-O 392.435 2.882 30 1 GFEF CCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1 29391775 URQYGZHYLQIBIU-AWEZNQCLSA-N 385.482 2.855 30 1 GFEF Cc1c[nH]c2ncnc(N3CCN(/C(=N\c4cccc(F)c4)NC#N)[C@@H](C)C3)c12 45320847 RHTZFHQZNIEKPG-AWEZNQCLSA-N 392.442 2.674 30 1 GFEF COc1ccc(-c2noc(/C(=N\O)c3cc(OC)c(OC)c(OC)c3)n2)cc1 653692129 NHYDDYPIHUXNSV-PGMHBOJBSA-N 385.376 2.998 30 1 GFEF COc1ccc(Cl)cc1C#Cc1nc2n(c1Br)C[C@H](N)CC2 587912571 SETIXCGOIXRDFU-GFCCVEGCSA-N 380.673 2.981 30 1 GFEF C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)cnc1OC 206754874 KDVNJNPTUZNTGV-UHFFFAOYSA-N 381.392 2.720 30 1 GFEF C=CC[C@@]12C=C(OC)C(=O)O[C@@](OC)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2O 12726444 IUHQIKDZBFIBHL-QBFXCGHZSA-N 388.416 2.502 30 1 GFEF biogenic COC1=C[C@@]2(Oc3ccc(-c4ccccc4C#N)cc3C2=O)C(OC)=C[C@@H]1O 73166550 PEMMMXHCQNUQQN-HTAPYJJXSA-N 375.380 2.974 30 1 GFEF O=C(/C=C/c1ccc(CNCCc2c(C(=O)O)[nH]c3ccccc23)cc1)NO 72114240 XYFCZPVZOGHAKD-MDZDMXLPSA-N 379.416 2.717 30 1 GFEF CCCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1 219308378 LCAYDHNDEUNJEG-KRQVXIAISA-N 395.482 2.791 30 1 GFEF COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3cccnc13)C2=O 95562411 SNFXRDPAATZIPK-ODLFYWEKSA-N 390.443 2.593 30 1 GFEF COc1ccc(C(=O)/C(=N\C2CCCCC2)n2ncc(C#N)c2N)c(OC)c1 299831923 OYCGAARKRFRPNP-HIXSDJFHSA-N 381.436 2.816 30 1 GFEF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(C#N)cc2[nH]1 586945332 GTLDWEPACBGAQY-HNNXBMFYSA-N 396.472 2.867 30 1 GFEF C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C\[C@@H](C)C1 14689005 WOFFENQLRMDHKE-ZKISCFIXSA-N 380.481 2.700 30 1 GFEF C#CCOCC[C@H]1CCCCN1C1CCN(S(=O)(=O)c2ccccc2)CC1 1857543212 FCNAQNCBHZRYBH-LJQANCHMSA-N 390.549 2.734 30 1 GFEF CC=C1C(=O)[C@@]23CCN(C)CC[C@H]1C[C@H]2N(C(C)=O)c1cc(OC)c(OC)cc13 2356777334 SSEGBBKFPCLCKO-PNDGYVOYSA-N 398.503 2.938 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn([C@H]2CCOC2)c1 587885953 XPLNFSHSZDUHCK-INIZCTEOSA-N 378.259 2.862 30 1 GFEF COc1ccc(Cl)cc1C#Cc1c(O)nc(=O)n(Cc2ccccc2)c1N 587911977 ANXIJCCYECOKHM-UHFFFAOYSA-N 381.819 2.641 30 1 GFEF N#CCOc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772608724 ZPFRMSQTFODKTJ-UHFFFAOYSA-N 387.447 2.888 30 1 GFEF C[C@@](CCc1ccc(Oc2cccc(F)c2F)cc1)(C(=O)NO)S(C)(=O)=O 169686458 NFKVQXMJDSMECP-GOSISDBHSA-N 399.415 2.998 30 1 GFEF CNc1nc(Nc2ccc(C(=O)N3CCC(F)(F)C3)cc2OC)ncc1C#N 169705125 PWFHVYDTMJWDBA-UHFFFAOYSA-N 388.378 2.623 30 1 GFEF C#Cc1nc(C)cc(N2CCC(C3CCN(c4cnc(C)cn4)CC3)CC2)n1 207685656 GIKAEVLPYSTAGY-UHFFFAOYSA-N 376.508 2.998 30 1 GFEF in-vitro COc1ccc(S(=O)(=O)[C@@H](Cc2ccc3ccccc3c2)C(=O)NO)cc1 13520747 JRBJMWFZOMECPK-IBGZPJMESA-N 385.441 2.739 30 1 GFEF C/C(=N\OCCO)c1ccc2ncc(Cc3c(F)cc4ncccc4c3F)n2n1 96170309 KJZCMRGSXUDMRS-RPPGKUMJSA-N 397.385 2.879 30 1 GFEF COc1c(/C=C2\CN(CC(=O)O)c3c(C)cccc3C2=O)ccc2c1OCO2 103175984 LSXODYYESOWDFP-RIYZIHGNSA-N 381.384 2.903 30 1 GFEF CC[C@H](C)C[C@H](C)OC(=O)[C@@H]1C2=COC(/C=C/C(=O)O)=CC2=CC(=O)[C@]1(C)O 238761212 NULLARGFTXPIBQ-AUFNYRGFSA-N 390.432 2.669 30 1 GFEF COC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C 299851816 KDORUZKGOZBYLX-GDBMZVCRSA-N 379.416 2.812 30 1 GFEF CN(C)[C]1C=CC(c2noc([C@H]3CCCN3Cc3cccc(C#N)c3)n2)=CN1 2356359289 HRFOFONJTZOVON-GOSISDBHSA-N 375.456 2.830 30 1 GFEF C=C1C[C@H](OC(C)=O)[C@@H]2O[C@]2(C)CC[C@H]2C(=CC=CC(C)(C)O)COC(=O)[C@H]12 2356382689 KHBRZWLHWDFQCY-KSSXRGRSSA-N 390.476 2.858 30 1 GFEF CC(=O)O[C@@H]1C[C@]23O[C@@H]2C2=C(C)C(=O)O[C@@H]2C[C@@H]3[C@@]2(C)C=CC(=O)C(C)(C)[C@H]12 2356784765 PZCBBMDYTKHBKQ-OTUZCCRBSA-N 386.444 2.509 30 1 GFEF COC(=O)[C@@H](Cc1ccc(O)c(O)c1)/N=C(S)\C=C\c1ccc(O)c(O)c1 13553524 AHYQOMLZFSQSEH-WXJAXGNASA-N 389.429 2.635 30 1 GFEF C=C1C(=O)O[C@H]2C[C@@]3(COC(C)=O)C=COC=C(COC(=O)C(C)C)[C@@H]3C[C@@H]12 15157588 XZXVQHIRWDNIBV-RYLXDESZSA-N 390.432 2.671 30 1 GFEF O=CCN1C(=O)[C@@H](NC(=O)c2ccccc2)N=C(c2ccccc2)c2ccccc21 73141104 PFZWXBAYLJJWJJ-JOCHJYFZSA-N 397.434 2.826 30 1 GFEF COC(=O)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@@H](C#N)C1 222970067 PRLKTNDLRIYFFP-OZVIIMIRSA-N 385.399 2.519 30 1 GFEF C=C1CC[C@@H]2[C@H]([C@@H]3C(COC(C)=O)=CC[C@H](OC(C)=O)[C@@H]13)[C@@]2(C)C(=O)OC 2356659974 ZZQRHVKJGRBOAO-SSMAHJEJSA-N 376.449 2.819 30 1 GFEF CC(=O)OC[C@]12C(=O)C=C(C)[C@](C)(CCc3ccoc3)[C@@H]1[C@@H](O)CC[C@]21CO1 2356671665 GYHZFNZXWDGMAW-ZONLJJFTSA-N 388.460 2.837 30 1 GFEF CC[C@H](C)C[C@H](C)OC(=O)[C@@H]1C2=COC(C=CC(=O)O)=CC2=CC(=O)[C@@]1(C)O 2356390965 NULLARGFTXPIBQ-NBEPNCHPSA-N 390.432 2.669 30 1 GFEF CC(C)c1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1 29037880 CADNLTAFOMUWRR-PMACEKPBSA-N 397.519 2.689 30 1 GFEF CC(=O)O[C@H]1C2=CC3=C(CO)C(=O)CC[C@@]3(C)CC[C@]2(C)[C@@H](C(C)C)[C@H]1O 238786213 RMTWHDQPUKBGIN-WIYBCGNWSA-N 376.493 2.949 30 1 GFEF COc1cc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1Cl 586929221 RNSHRTSUGRGBNT-UHFFFAOYSA-N 390.852 2.917 30 1 GFEF CCCN(CC1CCC1)C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1 27207673 QKCVFJUXRJPODC-UHFFFAOYSA-N 396.919 2.966 30 1 GFEF CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS 147379443 MVRMBYQFBFDOBQ-UHFFFAOYSA-N 398.579 2.631 30 1 GFEF C=C1C[C@@H]2C=C(CC[C@](O)(C(C)C)/C=C\[C@@](C)(O)CC[C@H]1OC(C)=O)C(=O)O2 169356610 RSJMCYXPPOHMKE-SLBAXPMTSA-N 392.492 2.985 30 1 GFEF C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1cc(OC)c(OC)c(OC)c1 4769671 LTWLIPOOXUTGEV-UHFFFAOYSA-N 379.416 2.589 30 1 GFEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@@]2(COC(=O)CC)[C@@H](OC(C)=O)C1 2356441503 VFFHZAXWULNQSA-OEMYIYORSA-N 394.464 2.875 30 1 GFEF CN(/C(N)=N/c1cc([S@](C)=O)ccc1Cl)c1cccc([S@](C)=O)c1 36322115 AKPIPDYJVYYOIY-DNQXCXABSA-N 383.926 2.897 30 1 GFEF Cn1cc(-c2ncc(C#N)c(N3CCN(c4cccc(F)c4)C(C)(C)C3)n2)cn1 1911578034 LHBOCJIOQYAOLR-UHFFFAOYSA-N 391.454 2.993 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2nc(CO)cn12 587891339 YZYSNIIMHBPOEY-UHFFFAOYSA-N 388.254 2.844 30 1 GFEF N#Cc1cc(Cl)c2[nH]c(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c1 586920722 WIPPUJJDBIDSKU-UHFFFAOYSA-N 376.781 2.970 30 1 GFEF N=c1[nH][nH]c(C(F)(F)F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891428 DFXOMSYFTVXQTH-UHFFFAOYSA-N 391.180 2.858 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc2nc(Cl)c(S(N)(=O)=O)n2c1 587918469 STDXUIPVAGYLKY-UHFFFAOYSA-N 396.255 2.697 30 1 GFEF O=CC(C=O)c1ccc(-c2nc3c(Br)ccnc3[nH]2)cc1[N+](=O)[O-] 587261793 JATCRFOTJVMINJ-UHFFFAOYSA-N 389.165 2.777 30 1 GFEF C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1CO 206760208 GHXBHHTVIFQPSL-UHFFFAOYSA-N 380.404 2.809 30 1 GFEF C#CCN(C(=O)C[C@]1(c2ccc(OC)cc2)CC(=O)N(C)C1=O)C1CCCCC1 14990225 WHVAXCUBOYKLJX-QHCPKHFHSA-N 396.487 2.506 30 1 GFEF CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1[C@@H](O)CC[C@]21CO1 34558655 WANDVJULGULKJH-DSEUMGGYSA-N 390.476 2.917 30 1 GFEF biogenic,in-vitro C=C1[C@H](O)C[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]1CCC(C)=CCOC(C)=O 2356583913 MSGBDXOSSVJVIH-ZJGVECAJSA-N 380.525 2.987 30 1 GFEF C=CCN1C[C@@H](COCc2ccccc2)Oc2cc(F)ccc2S1(=O)=O 96020560 VANSYOUJCKVTQU-KRWDZBQOSA-N 377.437 2.980 30 3 GFEF N#C/N=C(\NCc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1cccnc1 103230458 XWEXWBSLAKTKLB-UHFFFAOYSA-N 391.456 2.953 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ncccn2)c1 587885908 WSIGFIJEFLLPDJ-UHFFFAOYSA-N 386.242 2.680 30 1 GFEF CC(=O)OC[C@]1(O)CC[C@@]23C[C@H]1C=C2CC[C@@H]1[C@](C)(C=O)[C@H](O)CC[C@]13C 2356325500 PGBAVWJFPORILI-CHRBLHIJSA-N 376.493 2.783 30 1 GFEF C[C@]12CC[C@H](O)C[C@@H]1C[C@H]1O[C@]13[C@@H]2CC[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@@]13O 2356573698 XHBYSYUHABSUKR-SVVJKQHXSA-N 388.504 2.736 30 1 GFEF COc1cc(NC(=O)[C@H]2C/C(=C3/C=CC=CC3=O)NO2)c(OC)cc1Cl 104000609 KEXGFMIUALFXGZ-DPCFLFMUSA-N 376.796 2.538 30 3 GFEF C=CCOc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)NCC#N)cc1 82065434 PRXDIUDOOJOHQP-HXUWFJFHSA-N 393.443 2.729 30 1 GFEF C=CCN1C(=O)S[C@H](Cc2nc3c(F)cnc(Br)c3[nH]2)C1=O 587039119 PVTYGTWCRYIDAW-SSDOTTSWSA-N 385.218 2.652 30 1 GFEF C[C@@H](C(=O)c1ccc(F)cc1F)N1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 1857606597 VXSTWXMXGUQUHY-PRWKNARSSA-N 383.354 2.875 30 1 GFEF C=CCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@H](C)CN2 82212331 NVMIDIRWWMJFLO-CQSZACIVSA-N 390.443 2.713 30 1 GFEF N#Cc1ccc2nc(CO[C@@H]3CN(Cc4ccc5c(c4)OCO5)C[C@H]3F)[nH]c2c1 2356301371 ADJDNNHEDQDFRP-FOIQADDNSA-N 394.406 2.902 30 1 GFEF CSC1=C(C(=O)c2nc(C(=O)O)cc3c2[nH]c2ccc(O)cc23)N(C)CN1C 2356787990 WBAGQDVUIGVNGJ-UHFFFAOYSA-N 398.444 2.669 30 1 GFEF O=C(/C=C/c1cccn(CCCc2ccc(Br)cc2)c1=O)NO 143979468 VSELBENQJDIIIT-JXMROGBWSA-N 377.238 2.762 30 1 GFEF C=CCOc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2)ccc1=O 11525232 QYFCICVRJFIUBP-IBGZPJMESA-N 394.427 2.740 30 1 GFEF O=C1CCN2C(=C1C(=O)Nc1ccccc1F)N(CCCO)c1cc(F)ccc12 13817178 GTCGVOZTKLSOJT-UHFFFAOYSA-N 399.397 2.797 30 1 GFEF CC=CC1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1 1857622455 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COc1cc2c(c(OC)c1OC)CCCN1CC[C@@]34O[C@@H]3C[C@H](OC)C[C@]214 238759978 YSXGOANLKPZAEC-NUATZEMDSA-N 375.465 2.506 30 1 GFEF CCOC(=O)c1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1 587262412 UMYPQOHMWWBDDJ-UHFFFAOYSA-N 381.344 2.796 30 1 GFEF COC(=O)[C@@H](CC(=O)C=Cc1ccc(OC)c(O)c1)Cc1ccc(O)c(O)c1 2356442963 VYFUSTSYPVYFTB-OAHLLOKOSA-N 386.400 2.816 30 1 GFEF COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC 100455257 OTCRBTIIFWIXFQ-LFVOPCPISA-N 397.427 2.772 30 1 GFEF COC(=O)C1=C2CC[C@]34CC[C@H]5CN6C[C@H](C)[C@@H]7CC[C@@]5(C)[C@](C1)([C@@]23O4)[C@]76O 2356542701 BJFLVMROQKHALJ-NVDGCKICSA-N 385.504 2.628 30 1 GFEF CC(=O)OC=CC(=COC(C)=O)[C@@H](CC=C(C)C#C[C@H]1OC1(C)C)OC(C)=O 2356597077 ZPASDEJBHLWZLY-WOJBJXKFSA-N 390.432 2.959 30 1 GFEF COc1ccc(S(=O)(=O)[C@H](CC(=O)NO)c2ccc(OC(C)C)cc2)cc1 29397269 ILHVRYPRZRUQCQ-GOSISDBHSA-N 393.461 2.893 30 1 GFEF N#C[C@@H]1[C@@H](c2ccc(-c3cncnc3)cc2)[C@H](CO)N1C(=O)Cc1ccccc1 95898136 OPKRCVVELWLOIA-FUPPJEDESA-N 384.439 2.565 30 1 GFEF CCNC(=O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587887789 AFFKNYFWSOWBBW-UHFFFAOYSA-N 390.270 2.849 30 1 GFEF COCCCN1C=CC(=O)[C@]2(c3c(ccc(OC)c3OC)C[C@H](C)N2C)[C@@H]1C 962622801 CGTQEOCTLMXWFO-WCJKSRRJSA-N 388.508 2.599 30 1 GFEF N/C(=N\C(=O)CC(c1ccccc1)c1ccccc1)NCCCc1ncc[nH]1 169327544 SGXQZQNDONZEJS-UHFFFAOYSA-N 375.476 2.995 30 1 GFEF Cc1ccc2[nH]c(-c3ccccc3)c(-c3c(C#N)c4nnnn4c4nnnn34)c2c1 103297077 ZPMCVUPMGOZPQZ-UHFFFAOYSA-N 392.386 2.557 30 1 GFEF C=C1[C@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@H]4[C@@]5([C@@H]6CC[C@@]4(C)[C@@H](O6)N(CC)[C@H]15)[C@@H]3CC2=O 255210949 FWRHZNKTKWFKIB-PKUMQZLPSA-N 397.515 2.935 30 1 GFEF Cc1nn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2c1C#N 587890646 ANIKCAHXFUELPG-UHFFFAOYSA-N 398.253 2.927 30 1 GFEF CC1(C)CC(=O)C(=C(\O)CCCN2C(=O)c3ccccc3C2=O)/C(=N\CCO)C1 1779851098 BKKNAHSLICFZAD-CEJXPLHZSA-N 398.459 2.697 30 1 GFEF CCCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21 1857538911 NFHPILICJCHGBZ-PGMHBOJBSA-N 392.868 2.560 30 1 GFEF CC(=O)OCC1(CNc2nc(N)ncc2C#N)CC(CCc2ccccc2)C1 1645709 OIYTUSWXTFVUAE-UHFFFAOYSA-N 379.464 2.935 30 1 GFEF COc1ccc(S(=O)(=O)[C@@H](Cc2cccc3ccccc23)C(=O)NO)cc1 84652364 HSBWZJKAIHGRCK-IBGZPJMESA-N 385.441 2.739 30 1 GFEF CCCNC(=O)N1[C@@H](C#N)[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H]1CO 95897893 DECVPFAWLCQCPS-FKBYEOEOSA-N 391.446 2.997 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)C[C@@]1(C)O[C@H]1C)/C(C)=C/CC[C@@]1(C)O[C@H]21 101676436 WQJHDMOHRMVSTC-RLEAURKZSA-N 376.449 2.851 30 1 GFEF COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C(=O)C(C(C)C)=C(OC)C3=O)[C@H](CO)[C@H]21 1772597019 YUSUNJHXTCKNPP-SDELLESBSA-N 390.476 2.599 30 1 GFEF CC(C)=CC[C@H](O[C@@H](O)CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356560604 XHHVBCRPHZNNCL-DLBZAZTESA-N 390.432 2.624 30 1 GFEF CCn1c(NC2CCCC2)nc2c(C#CCN3CCOCC3)csc2c1=O 299829680 HVXLYTLVGVKSCK-UHFFFAOYSA-N 386.521 2.516 30 1 GFEF C=C(C)S(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C1 618017002 DHYQMZINOGWCPN-NSHDSACASA-N 378.372 2.709 30 1 GFEF C=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12 2356415334 HNXKNLMGZYVBLU-OCQZMCQHSA-N 390.432 2.547 30 1 GFEF O=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1-c1cccc2ccccc12 13835919 GWNHGXUAHVPJPQ-HNNXBMFYSA-N 383.425 2.827 30 1 GFEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCC2CC2)no1)NO 34056560 SJSLPFGXTJRLHN-OAHLLOKOSA-N 378.473 2.939 30 1 GFEF C=C1CC[C@H]2[C@@H]([C@H]3C(COC(C)=O)=CC[C@H](OC(C)=O)[C@@H]13)[C@]2(C)C(=O)OC 95914438 ZZQRHVKJGRBOAO-WCDFTICCSA-N 376.449 2.819 30 1 GFEF biogenic,in-vitro COc1cc(O)c2c(c1Cl)CC(=O)/C=C\C=C\[C@H]1O[C@@H]1C[C@@H](C)OC2=O 169291053 QTGJWGBEDKNQAI-RSFSDCICSA-N 378.808 2.995 30 1 GFEF CC(=O)O[C@H]1[C@@H](C(C)C)[C@H](OC(C)=O)CC(C)=CC[C@H](OC(C)=O)[C@]2(C)O[C@H]12 2356466503 IOLOFSHKLHMLAN-RDWCLUPISA-N 396.480 2.951 30 1 GFEF CCCN(CC1CC1)C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1 27207670 SXNBAAUZQASUCP-UHFFFAOYSA-N 382.892 2.576 30 1 GFEF CC(C)C[C@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)NCC#N 82065043 ZEDSHDXXIQKHOI-INIZCTEOSA-N 388.468 2.818 30 1 GFEF CCCCCCCCCCSc1nc(N)nc2c1ncn2C[C@@H](O)CO 95604935 VSPUTLYLDDTTQN-CQSZACIVSA-N 381.546 2.995 30 1 GFEF O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(CO)cc2/C1=N\O 101658906 JYSVYJLUHUCXPI-DTYMOMKHSA-N 386.205 2.909 30 1 GFEF CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C#N)cc2)n2ccnc2n1 299869855 VMKBJCZOXDBEKY-UHFFFAOYSA-N 384.403 2.843 30 1 GFEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccnc(O)c2[nH]1 587089117 JNFNPJFZGNEZIJ-UHFFFAOYSA-N 379.163 2.746 30 1 GFEF CCCCN1C(=O)[C@]2(N=C1N)c1cc(C#N)ccc1CC21CCC(OC)CC1 169700394 BRLBZXBEDCQHRA-JHJOLFGTSA-N 380.492 2.842 30 1 GFEF C[C@]12CC[C@H](O)C[C@@H]1C[C@H]1O[C@]13[C@@H]2CC[C@]1(C)[C@H](C2=CC(=O)OC2)CC[C@]13O 2356573699 XHBYSYUHABSUKR-VGFZZSICSA-N 388.504 2.736 30 1 GFEF Cc1c(NC(=S)N/N=C\c2cccc(O)c2)c(=O)n(-c2ccccc2)n1C 33280659 HAIOJBZAOLZSHF-NDENLUEZSA-N 381.461 2.511 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn2cnnc2c(Cl)n1 587890913 GHYTYEUBXPKRGA-UHFFFAOYSA-N 394.649 2.795 30 1 GFEF CC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21 39180704 DYLYXTDDXPNHHM-VBYGDGQVSA-N 398.569 2.716 30 1 GFEF CC(C)C[C@H](NC(=O)c1ccc(Br)cc1Cl)C(=O)NCC#N 82065582 FZCZAPODVJYUTI-ZDUSSCGKSA-N 386.677 2.887 30 1 GFEF C=C(COC(=O)CC(C)C)[C@@H](O)[C@@H](OC)c1c(OC)ccc2ccc(=O)oc12 37539118 HLFPSWFPQUPSTQ-CTNGQTDRSA-N 390.432 2.996 30 1 GFEF biogenic Cc1ccnc2c1CCN[C@@]2(C)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1F 963072686 UHMGZVWZLSQKJN-OAQYLSRUSA-N 383.276 2.633 30 1 GFEF N#Cc1nc2nc([C@@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2nc1C#N 587225864 YSPQPSMPAWXLMR-KRWDZBQOSA-N 379.383 2.616 30 1 GFEF Cc1cc2c(cc1O)[C@H]([C@H](C=O)c1ccnc3ccccc13)N[C@H](C(=O)O)C2 963558100 ZSKOIIFIIKULTR-SLYNCCJLSA-N 376.412 2.872 30 1 GFEF C[C@]12CC[C@H](O)C[C@@H]1C[C@H]1O[C@]13[C@@H]2CC[C@]1(C)[C@H](C2=CC(=O)OC2)CC[C@@]13O 2356573697 XHBYSYUHABSUKR-HNECRPGKSA-N 388.504 2.736 30 1 GFEF CCCNC(=O)N1[C@H](CO)[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)[C@@H]1CNC 95871678 QNQIAHUQPAMHAK-BHDDXSALSA-N 392.503 2.693 30 1 GFEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(Br)c(C)nc3[nH]2)C1=O 587039789 VAGYWVZGORBMHP-JTQLQIEISA-N 381.255 2.821 30 1 GFEF CN=c1[nH]c(Cl)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881287 JSXMVMLGZBBEJO-UHFFFAOYSA-N 383.666 2.611 30 1 GFEF Cn1cccc1C(=O)NN1C=CC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)C1=O 957589328 OCRXRKBTVZDZCY-CYBMUJFWSA-N 392.242 2.761 30 1 GFEF N#CC(C#N)=c1ccc(=C2N3CCC[C@@H]3CN2C23CC4CC(CC(C4)C2)C3)cc1 6500028 PGZLWTUVUSVNGX-OIBAJTQMSA-N 384.527 2.699 30 1 GFEF C#CCN1C(=O)[C@@]2(C3=C(C(=O)c4ccccc4C3=O)[C@H]3CCCN32)c2ccccc21 73295220 IGGCWCXLHMSCSX-CLOONOSVSA-N 394.430 2.716 30 1 GFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N(C)Cc3ccncc3)n2)cc1 169706340 RNDAJKACTQWNSY-GOSISDBHSA-N 399.498 2.975 30 1 GFEF C[C@](CCc1ccc(-c2cc(F)ccc2F)cc1)(C(=O)NO)S(C)(=O)=O 169708108 PUDZIFQCBPVSTF-SFHVURJKSA-N 383.416 2.873 30 1 GFEF COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@@H]5OCO[C@H]5[C@@H]([C@@]2(C)C1=O)[C@]43C 238761194 GNPWDPZTRHBTJY-UQFDAGATSA-N 390.476 2.707 30 1 GFEF Cn1cc(-c2n[nH]cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587889113 VIMZMNIPSSMDDF-UHFFFAOYSA-N 388.258 2.827 30 1 GFEF C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@](O)(CC(C)=C[C@H](O)C1)O[C@@H]4OC(C)=O 2356436998 CMJANKGYCHNBQY-ISYHVGNFSA-N 392.492 2.976 30 1 GFEF N#Cc1cc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cccc2[nH]1 211017057 TZSXTSDHWWPYPZ-UHFFFAOYSA-N 388.383 2.761 30 1 GFEF C=C(C)[C@@H]1C[C@]2(C[C@H]3C(C)(C)OC(=O)[C@@]3(C)C2=O)C(=O)O[C@@H]1C(=O)C(C)C 238750648 NYSFQARLDYWGHP-RKHQSJOUSA-N 376.449 2.636 30 1 GFEF CC(=O)OCC1=CCC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@H](C(C)C)[C@@H](OC(C)=O)C1 2356408969 USLIXTLJRXGPBH-QSUVIHHLSA-N 396.480 2.953 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(=CC)OC(C)=O)[C@@H]12 2356472627 CZGZTFUKMVHFMV-NXWXRZEISA-N 390.432 2.510 30 1 GFEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)[C@@H]3CCNC3=O)cc2)cc1 113410875 DONRUADHQWMIHD-HTAPYJJXSA-N 390.483 2.668 30 1 GFEF C[C@]12CC[C@H]3[C@@H](C[C@H](NC=O)[C@H]4C/C(=N/OCCN)CC[C@@]43C)[C@@H]1CCC2=O 49808331 UGHLXDDCTYAVGP-YCTZTWIJSA-N 389.540 2.654 30 1 GFEF N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(Cl)c1 43060533 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CCOC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2ccc(S(C)(=O)=O)cc12 587650596 ONJGSZICKGNEDS-UHFFFAOYSA-N 396.424 2.856 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)NO)c1 587882735 LJDJZEMSKYQGLG-UHFFFAOYSA-N 377.227 2.823 30 1 GFEF CO[C@H]1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1 653852922 MOSIWAHMPGPLCK-ZGUWOUCSSA-N 394.836 2.531 30 1 GFEF COc1cc(O)c2c(c1C(=O)C=Cc1ccc(O)cc1)O[C@H](C(C)(C)O)[C@@H]2O 2356378060 UUOVFPDXGVDPEN-QUCCMNQESA-N 386.400 2.568 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)C[C@@]1(C)O[C@H]1C)C(C)=CCC[C@@]1(C)O[C@H]21 1857742348 WQJHDMOHRMVSTC-OFMGVJCMSA-N 376.449 2.851 30 1 GFEF C=C(CO)[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@H](C1)C(=O)[C@H](O)[C@H]1C(C)(C)CCC[C@]12C 2356447109 LSHXXXQWPVHVRD-RJUFODLCSA-N 378.509 2.885 30 1 GFEF CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1cnc2ccccc2c1 73169691 MFBQXIJAOSFCJR-GOSISDBHSA-N 393.509 2.802 30 1 GFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@H]3C[C@@H](OC[C@@H](C)CC)[C@@H]12 238733421 BPVCNQNOCXFHEB-NRIOLBJYSA-N 378.465 2.955 30 1 GFEF CCOC1=C(OCC)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587598444 URWSBDFJWRNIGG-VFNWGFHPSA-N 382.368 2.960 30 1 GFEF COc1ccc(Cl)cc1C#Cc1cncn(Cc2nc(C(C)C)no2)c1=O 587913199 YKWFLYUNDFPLKB-UHFFFAOYSA-N 384.823 2.860 30 1 GFEF CCOCn1c(Cc2ccc(-c3ccc(C#N)cc3)cc2)c(C)c(=O)n(O)c1=O 1857654592 AHRDAHKAPOQOBZ-UHFFFAOYSA-N 391.427 2.679 30 1 GFEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C=CCC=C(C)[C@@H](O)C[C@@H]2OC(C)=O 2356799032 TXDSKSKQNWFAKV-RVDAZCDBSA-N 378.465 2.594 30 1 GFEF NNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587880936 GZZKBMHDLQOHMM-UHFFFAOYSA-N 393.230 2.898 30 1 GFEF C[C@](CCc1ccc(COc2ccc(F)cc2)cc1)(C(=O)NO)S(C)(=O)=O 169708241 NGIWEYFFESFFPE-IBGZPJMESA-N 395.452 2.646 30 1 GFEF C=CCCCCCCCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O 28569772 IHGHFOSWYBAZBI-XKRYSZRTSA-N 388.545 2.670 30 1 GFEF COC1=C[C@]23CCN(C)[C@@H](CC2=CC1=O)Cc1cc(OC)c(OC)c(OC)c13 100199261 KPKXEUDVICXDHJ-IVZQSRNASA-N 385.460 2.640 30 1 GFEF in-vitro C=C1[C@@H](OC(=O)C(C)(C)[C@@H](C)O)C[C@@H]2C[C@@H]1[C@@]21CO[C@@]2(C[C@H](C)C(=O)O2)C1 195359331 ZRQVIGLTTXPLCI-MJYKONALSA-N 378.465 2.587 30 1 GFEF CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CNC)n1 587885204 BZPHGMDYZPHBIN-UHFFFAOYSA-N 379.291 2.640 30 1 GFEF CCOC(=O)[C@H](C#N)[C@@]1(c2ccccc2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963036725 UWTZNXZOZKRGEI-WIRVKHDMSA-N 389.455 2.686 30 1 GFEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C([C@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@@H](O)[C@H]12 2356313370 WVAHZAIOYXAFBA-ISHYOLQKSA-N 392.492 2.998 30 1 GFEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]4(C)[C@H]2[C@H](O)C[C@H]1C3 2356421001 VOVJFFHWRLJLCL-IFQGXVKQSA-N 376.493 2.638 30 1 GFEF C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@](O)(CO)[C@H]2C1 2356362655 HEFVXQKRKKBUQZ-PGYIEZJPSA-N 385.504 2.538 30 1 GFEF N#CCNC(=O)[C@H](CCc1ccc(F)cc1F)NC(=O)OCc1ccccc1 82065429 PTGXOMHYIOPXFT-SFHVURJKSA-N 387.386 2.832 30 1 GFEF COc1ccccc1OCc1nc(C#N)c(N2C[C@@H]3C[C@@H]2c2cccc(=O)n23)o1 1857765440 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384.476 2.679 30 1 GFEF C=C(C)O[C@H]1[C@H](OC(C)=O)C=CO[C@@H]1C[C@]1(C)NCCc2nc3ccccn3c21 962991464 WGCQWTGZORXAJY-VFSLUADLSA-N 397.475 2.848 30 1 GFEF C[C@@H](c1ccc(F)cc1)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13735665 XXIGJGUCZPOAQV-IGNZVWTISA-N 391.464 2.993 30 1 GFEF C=CC(C)(C)[C@@H]1Nc2cc(CC=C(C)C)ccc2[C@@H]1C=C1NC(=O)C(=O)NC1=O 2356683832 DWISETBPFJDBHG-QFBILLFUSA-N 393.487 2.942 30 1 GFEF COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(OC)nc32)c1 4238866 BOCSXTCFKPCWQV-UHFFFAOYSA-N 399.410 2.791 30 1 GFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@]3(C)[C@H](OC(=O)C(C)C)[C@@H]12 2356739207 JQRXEYPXPKSNEA-PWJOTIMBSA-N 378.465 2.692 30 1 GFEF CN(C)CC[C@H]1C(=O)c2cncn3c4c(c(c23)C1=O)C1=C(CC4)C(=O)C=CC1 45392592 CFRXFKXGOGITOE-AWEZNQCLSA-N 375.428 2.510 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)cc1CO 587878705 QDEHLPGCNJQMAY-UHFFFAOYSA-N 392.238 2.894 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ncon1 587909059 OOELKOPDIYDELW-UHFFFAOYSA-N 393.786 2.861 30 1 GFEF Cc1cc(C)n2c(SCC(=O)[C@H](C#N)c3nc4ccccc4[nH]3)nnc2n1 18124871 KLZZBNOXYHEURB-LBPRGKRZSA-N 377.433 2.586 30 1 GFEF C[C@](O)(C(=O)Nc1ccc(C#N)c(S(=O)(=O)c2ccccc2)c1)C(F)(F)F 13760139 HQNJRDMUIQHXSI-INIZCTEOSA-N 398.362 2.643 30 1 GFEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(C#N)cc(Br)c3[nH]2)C1=O 587038437 HSWZMTLMKYUWHJ-NSHDSACASA-N 391.250 2.990 30 1 GFEF C[C@]1(C(=O)NCc2ccccc2)CCCC(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 1772611513 AUMJFSVQHOSYJJ-DBRLUCFCSA-N 384.392 2.609 30 1 GFEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NC)[nH]c3[C@H](C)[C@H]2[C@H]1O 2356317611 FVTXKQOWZCDRLI-ZYQWQOHESA-N 391.581 2.940 30 1 GFEF COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)NO 96921831 BOTBTKMTPIXLNL-KRWDZBQOSA-N 378.469 2.513 30 1 GFEF CC1=C2C[C@@]3(NCCc4c(C)ccnc43)C(=O)C=C2Oc2cc(O)c(O)cc21 963071327 QSLNTFSRWOYPMT-JOCHJYFZSA-N 376.412 2.865 30 1 GFEF N#Cc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCCCC2)c1 2356286041 KSKUCSRLWPTKOJ-SFHLNBCPSA-N 381.524 2.876 30 1 GFEF C=CCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O 61948784 MUIVSXKUNPRLDS-UHFFFAOYSA-N 396.468 2.580 30 3 GFEF CC(=O)N1CCC(C)([C@@H]2CC(=O)N(CCOc3ccc(F)c(C#N)c3)C2)CC1 1772580181 KADQCTLLZRCSAR-QGZVFWFLSA-N 387.455 2.573 30 1 GFEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2356645072 FDFUXGSOHNJEAN-HJQUIEGZSA-N 386.488 2.703 30 1 GFEF CCCNC(=O)N1[C@@H](C#N)[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H]1CO 95897554 LBWGLLZEKHPZRA-FDFHNCONSA-N 391.446 2.997 30 1 GFEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587889705 UTMVJYVPCQEVGR-UHFFFAOYSA-N 377.227 2.885 30 1 GFEF N#Cc1cc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cccn2c1 95920816 UUVBMMWJHPNLHN-UHFFFAOYSA-N 388.383 2.532 30 1 GFEF in-vitro N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Br)cc3)c2c1 96282696 RIOCPOPOMHEGBN-UHFFFAOYSA-N 393.200 2.813 30 1 GFEF Cc1cc(-c2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)ccc1C#N 169708140 OHVCRJBHYVUICI-FQEVSTJZSA-N 386.473 2.775 30 1 GFEF O=[S@@](CC#Cc1ccccc1C#CCO)c1c(F)c(F)c(F)c(F)c1F 1857647316 RRDSHWVBYYATSP-SANMLTNESA-N 384.325 2.885 30 1 GFEF C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3OC(C)=O)C[C@H]12 2356617694 NIHMDFVWEAVUQZ-XRRMZERWSA-N 396.524 2.954 30 1 GFEF O=C(N[C@H](Cc1ccccc1)C(=O)OCCCS)C1Cc2ccccc2C1 13586983 YKMLVQFGXAYFHY-HXUWFJFHSA-N 383.513 2.992 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)C[C@]1(C)O[C@@H]1C)/C(C)=C\CC[C@@]1(C)O[C@H]21 169300744 WQJHDMOHRMVSTC-ATAGBCFRSA-N 376.449 2.851 30 1 GFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3CCC[C@H](F)C3)n2)cc1 203694678 YMNBBXGPIJGWJR-UZLBHIALSA-N 380.467 2.882 30 1 GFEF Cc1noc(C)c1-c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1 219312300 PHUAZJBZKNQTIM-CLWJZODNSA-N 382.439 2.789 30 1 GFEF N[C@H](C(=O)O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879303 AWLKPNXGCZDOLQ-SFHVURJKSA-N 391.254 2.788 30 1 GFEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1CO 587887546 RJVVSHQCJQIFKJ-UHFFFAOYSA-N 379.243 2.600 30 1 GFEF COc1ccc(C2=CC3=C(Br)C(=O)[C@](C)(O)C(=O)C3=CO2)cc1 8860609 XQTXPVDDWONCBR-QGZVFWFLSA-N 377.190 2.502 30 3 GFEF Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H](C)O)[C@H]2c2ccc(N(C)C)cc2)cc1 100446252 XFQMRAPTUVMOHJ-JLAGTDFUSA-N 394.471 2.864 30 3 GFEF C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@@](O)(CO)[C@@H]2C1 2356362653 HEFVXQKRKKBUQZ-MVXLNSDZSA-N 385.504 2.538 30 1 GFEF C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(C(C)=O)cc1 2356286023 JIAOAGDCBMPBQD-QKNQBKEWSA-N 384.524 2.839 30 1 GFEF C=C1[C@H]2C[C@H]3C[C@H](O)C(C)=C([C@H](O)[C@H](O)[C@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356560739 COVBUCJGIFGHQV-WOHWCKRTSA-N 378.509 2.740 30 1 GFEF Cc1ccc(S(=O)(=O)OC2=CC=CC=C[C@@]23c2c(cnn2C)CCN3C)cc1 963955725 RYBKOKPDRAQZGR-NRFANRHFSA-N 397.500 2.827 30 1 GFEF COc1cccc(F)c1-c1ccccc1/C=N/NC[C@@H]1CNC[C@H](C(=O)O)C1 1857555309 YFSCISYCPLHVMD-YZHWAHLASA-N 385.439 2.735 30 1 GFEF CN1CC[C@@H](NC(=O)c2ccc3cc(Oc4ccc(C#N)cc4)ccc3n2)C1=O 584629820 PENDSCQYRCMAID-HXUWFJFHSA-N 386.411 2.859 30 1 GFEF C=C1CC[C@@H]2CC[C@]34O[C@@]3(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](O)C1)O[C@@H]4OC(C)=O 197347187 CMJANKGYCHNBQY-SBJOWSEZSA-N 392.492 2.976 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)CN2CCNCC2)cc1 587906442 GBJTWHZUKCWCDK-UHFFFAOYSA-N 383.879 2.592 30 1 GFEF CCOC(=O)[C@H](C#N)[C@@]1(c2ccccc2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963036722 UWTZNXZOZKRGEI-TWWFPWMWSA-N 389.455 2.686 30 1 GFEF Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1ncccc1F 1857569078 ISRCGOUXRYSTNI-UHFFFAOYSA-N 381.339 2.565 30 1 GFEF CC[C@H](C=CC=CC=CC(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O)CO 2356619102 TVSMLVYMTMBUHC-QAPCUYQASA-N 383.444 2.501 30 1 GFEF COC(=O)CCCC(=O)NC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O 5549898 XUCJQFOCPANOLH-UHFFFAOYSA-N 392.411 2.849 30 1 GFEF O=C1c2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c2C(=O)N1O)OCO4 28117667 NMHFVAVWRITTRO-UHFFFAOYSA-N 377.308 2.949 30 1 GFEF CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1 204996182 VPAHHDYWBASVSQ-UHFFFAOYSA-N 396.451 2.585 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn([C@@H]2CCOC2)c1 587885954 XPLNFSHSZDUHCK-MRXNPFEDSA-N 378.259 2.862 30 1 GFEF C[C@H](CC#N)N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C2CC2)[nH]1 1857767913 IFMDZJNJPFFCSK-GHMZBOCLSA-N 391.401 2.721 30 1 GFEF CS(=O)(=O)c1ccc(/N=C/C=C/Nc2ccc(S(C)(=O)=O)cc2)cc1 18252305 TUAXLDYICBQGIB-HGQDUMDDSA-N 378.475 2.822 30 1 GFEF CC(=O)CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 169302428 WKYHAWDKYIJCHC-RFZYENFJSA-N 384.472 2.753 30 1 GFEF C=[S@](O)(=N/C=C1/C(=O)c2ccccc2N(C)S1(=O)=O)c1ccccc1 1857599212 HSHXEWSIOYPEKR-CGLGTAJGSA-N 376.459 2.792 30 1 GFEF CC(C)CN(C)C[C@H]1O[C@H](CN[C@H](C=O)Cc2cnc[nH]2)C[C@H]2CCCC[C@H]12 1911582129 GYYKGPAWRDRHNF-ZQOQTTQJSA-N 390.572 2.661 30 1 GFEF C=CCNC(=O)C1(OC(=O)c2cccnc2)CCN(Cc2ccccc2)CC1 28954048 ZJBMVOZMSAXYBU-UHFFFAOYSA-N 379.460 2.575 30 1 GFEF O=C(C1CC1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO 95873282 LJYPVIQWWVJHAC-VJBWXMMDSA-N 378.516 2.609 30 1 GFEF COc1cc(O)c(C[C@H](O)C(C)(C)O)c(O)c1C(=O)/C=C/c1ccc(C)cc1 238738542 PUUOFDSIXUDJHE-YXBWYFRISA-N 386.444 2.985 30 1 GFEF C=C1C(=O)C[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\COC(=O)[C@@H](C)CC)CC[C@@H]1OC 523041571 MOOAAMZCSPTBDJ-ZNFDTGOVSA-N 376.449 2.924 30 1 GFEF biogenic COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)N2CCOCC2)c1 587919350 LEBWNHJQUAJVSI-UHFFFAOYSA-N 391.876 2.769 30 1 GFEF N#Cc1c([N+](=O)[O-])nc2n1C[C@H](OCc1ccc(OC(F)(F)F)cc1)CO2 66251450 URALVYJAJCKCEO-NSHDSACASA-N 384.270 2.539 30 1 GFEF CC(=O)Nc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C/CO2 103317430 PMZDKAIYJGHCEK-NSCUHMNNSA-N 394.391 2.668 30 1 GFEF COC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(OC)=CC1=O 587812070 PEQAQKHHNSUOKB-HUTHGQBESA-N 382.229 2.961 30 1 GFEF C=CCOC(=O)NC1CCC2(CC1)N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963223719 HFFCRRFQYRDSGF-AGGMIZPZSA-N 395.459 2.884 30 1 GFEF C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1 8682228 ZLULUXWJVBHEMS-FNEOHHHZSA-N 382.368 2.774 30 1 GFEF in-vitro COC[C@H]1CCCN1c1nccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)n1 113409553 QUIKHZOETCGRAJ-VGOFRKELSA-N 392.503 2.559 30 1 GFEF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NC2CCCC2)nc1 28883822 NNZOZAOTFZCLGK-UHFFFAOYSA-N 399.398 2.916 30 1 GFEF COC1=C[C@]2(Oc3ccc(-c4ccccc4C#N)cc3C2=O)C(OC)=C[C@H]1O 73166547 PEMMMXHCQNUQQN-VGSWGCGISA-N 375.380 2.974 30 1 GFEF Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(C#N)ccc21 40422714 SIQQQIONXOYGCR-UHFFFAOYSA-N 397.390 2.856 30 1 GFEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=C([C@@H](O)/C=C/c3ccccc3)C(=O)[C@@]21C 96903555 WOCGMCRDMSYIKW-FBUNWTJNSA-N 394.467 2.835 30 1 GFEF O=C1Nc2cccc(Cl)c2/C1=N/NC(=S)N1CCN(c2ccccc2)CC1 96908827 WLMQKIXKHATAIT-UHFFFAOYSA-N 399.907 2.693 30 1 GFEF CC1=CC(=O)[C@H]([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)C(=O)O1 587834486 RUHUNXFPTKBSBP-ZOICLHQISA-N 382.229 2.984 30 1 GFEF Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2cc(C#N)c(C#N)cc2[nH]1 587116921 FECMFGZMRWKYBW-UHFFFAOYSA-N 375.270 2.786 30 1 GFEF CC(=O)c1ccc(-c2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)cc1 169708139 CIRMNVOQHGJYQO-FQEVSTJZSA-N 389.473 2.798 30 1 GFEF CCCCOCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 28759634 DMFRPUAIDGCEGD-UHFFFAOYSA-N 379.486 2.583 30 1 GFEF CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)[C@H](O)CS 34801677 VRGMRZYBJKCBRL-IIAWOOMASA-N 381.542 2.504 30 1 GFEF N#CCNC(=O)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12 114869723 LEOYYKMTNGOPRD-INIZCTEOSA-N 382.374 2.602 30 1 GFEF COc1n[nH]c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587888518 MHPBGVCZEPJSPS-UHFFFAOYSA-N 389.242 2.984 30 1 GFEF COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(C#N)cc1)CC2 1857771020 YBSUKYVKWAEWJF-UHFFFAOYSA-N 379.460 2.841 30 1 GFEF N#Cc1ccc2nc(CO[C@H]3CN(Cc4ccc5c(c4)OCO5)C[C@@H]3F)[nH]c2c1 2356301376 ADJDNNHEDQDFRP-YWZLYKJASA-N 394.406 2.902 30 1 GFEF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCC#N)c(OC)c1 4295863 INCCLOBHIRBDJC-AZUAARDMSA-N 379.416 2.825 30 1 GFEF CCN(CC)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1 13909890 WUFFJVWURZBZGV-CJNGLKHVSA-N 384.567 2.901 30 1 GFEF O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)n1cccc1)NO 26976437 NJMGOAZCRGVIGI-SFHVURJKSA-N 385.464 2.702 30 1 GFEF O=C(CCCC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NO 73169392 CFXCFYXPOCRGKN-UHFFFAOYSA-N 394.415 2.782 30 1 GFEF COc1ccc(Cn2nnnc2C(=O)/C=C(\O)c2c[nH]c3ccccc23)cc1 100875177 XTUCKITUNBMUPV-ZDLGFXPLSA-N 375.388 2.993 30 1 GFEF CC#Cc1cncc(-c2ccc3c(c2)[C@]2(CSC(N)=N2)C2(COC2)CO3)c1 220714371 SUTVFEFTMJCRDP-OAQYLSRUSA-N 377.469 2.786 30 1 GFEF C=CCCCCC[C@@H](/C=C/C#CC#CCCC)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 238769694 AXNKBWZRPXYTLW-VGMGCPCVSA-N 390.520 2.699 30 1 GFEF C=CC[C@]12C[C@@H](OC)[C@H](O)C[C@]1(O)O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C 238781825 IRQUJSYHHRWLLC-UIROFNFVSA-N 378.465 2.832 30 1 GFEF O=CC(C=O)c1ccc(-c2nc3cncc(Br)c3[nH]2)cc1[N+](=O)[O-] 587262345 SLOBZNFPSGNYPN-UHFFFAOYSA-N 389.165 2.777 30 1 GFEF C[C@@]12[C@@H]3CC[C@@H]([C@H]3O)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O 1772624677 QBJDBCSFNWDVJY-HUHANWACSA-N 386.395 2.502 30 1 GFEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]4(C)[C@@H]2[C@@H](O)C[C@H]1C3 2356421002 VOVJFFHWRLJLCL-JXNPRKCMSA-N 376.493 2.638 30 1 GFEF Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1ccccc1 21288944 KYHBBKUJRQGLDD-UHFFFAOYSA-N 399.498 2.866 30 1 GFEF CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]45O[C@H]4C(O)=C(C(N)=O)C[C@]5(C)[C@H]3CC[C@]12C 58614625 FZSGGHGGAOXTIP-YDHMHQIJSA-N 389.492 2.999 30 1 GFEF COc1cccc(CN2C[C@@H](F)[C@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)n1 2356315795 LPIAZQZPYWOQPX-CRAIPNDOSA-N 381.411 2.577 30 1 GFEF CO[C@]12CC(=O)C(=C(O)C=Cc3ccccc3)C(=O)[C@@]1(O)Cc1ccccc1O2 2356537845 ISCSKUFWOOOPOR-GOTSBHOMSA-N 392.407 2.763 30 1 GFEF C=CC[C@@]12C=C(OC)C(=O)O[C@@](OC)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2O 12726442 IUHQIKDZBFIBHL-RDMVSMOGSA-N 388.416 2.502 30 1 GFEF biogenic CC(=O)O[C@H]1C(=O)[C@@]2(C)C3=C(C(=O)C(O)=C2C(=O)[C@]12C[C@@H]2C)C(C)(C)CC=C3 95919424 ABTOGHSSQRRREB-MXYJANBUSA-N 384.428 2.780 30 1 GFEF biogenic,in-vitro C=C1CC[C@@H]2[C@H](CO)[C@H](OC(C)=O)[C@H](O)C[C@@]2(C)[C@@H]1CC(=O)c1ccoc1 238757428 HASMLVTVIYIQNF-QWLXMNPYSA-N 376.449 2.746 30 1 GFEF COCC(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@@H]21 95877767 MPMQVCXAUVLIOK-RZFNWQHOSA-N 394.446 2.548 30 1 GFEF N#Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3ccccc32)cc1 299851827 KIFMGSMLZGCTRJ-UHFFFAOYSA-N 375.413 2.789 30 1 GFEF CN(CCCc1cnn(-c2nccc3c(O)ncnc23)c1)Cc1ccc(C#N)cc1 653720451 INPKYGJHWGXUDF-UHFFFAOYSA-N 399.458 2.852 30 1 GFEF Cc1ccc(COc2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)cc1 169686493 JCRLBKDCFYLNQJ-HXUWFJFHSA-N 391.489 2.815 30 1 GFEF C=C1[C@@H]2C[C@@H]3O[C@@H]4OC[C@@]56[C@H](CCC(C)(C)[C@@H]45)OC(=O)[C@@](C2)([C@@H]36)[C@@H]1OC(C)=O 95912413 BZMAMKVTSYOXJO-CAHSFIEJSA-N 388.460 2.604 30 1 GFEF biogenic,in-vitro Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]c(=N)c1[N+](=O)[O-] 587885393 GMIPCFIJXSUAML-UHFFFAOYSA-N 393.230 2.728 30 1 GFEF CCNC(=O)c1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587889430 KDQSGIHVYKKWDL-UHFFFAOYSA-N 390.270 2.849 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(S(=O)(=O)NC2CC2)c1 587919797 XEIHLSKDSQYCHT-UHFFFAOYSA-N 376.865 2.771 30 1 GFEF COc1ccc(NC(=S)N/N=C/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 6520284 FBGVQYDSCMCYQC-FYJGNVAPSA-N 395.488 2.814 30 1 GFEF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NCC2CC2)cc1 28883806 GZTXLCFYJQPMMT-UHFFFAOYSA-N 384.383 2.988 30 1 GFEF CC(=O)OCC1=C2C=C3[C@H](O)[C@H](O)[C@H](C(C)C)[C@@]3(C)CC[C@]2(C)CCC1=O 2356865851 VLKWNDNCESOJPC-CUUWFGFTSA-N 376.493 2.949 30 1 GFEF CSCC[C@@H](C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 89469512 GTLCQXONUOMHPR-HOTGVXAUSA-N 377.510 2.884 30 1 GFEF C=C1CC[C@H](OC(C)=O)[C@@H]2[C@]3(C)[C@@H](CC[C@@]12C)C[C@@](C)([C@H](O)CO)C[C@H]3O 238752763 BCCNMZMDXJPCMT-VCRFCNJVSA-N 380.525 2.821 30 1 GFEF N#Cc1cc(-c2cc([C@@H]3[C@H]4CN(C5COC5)C[C@H]43)n(C3CCCC3)n2)cnc1N 148087514 IPEHKAJKRYQZIM-WGMWDUQUSA-N 390.491 2.558 30 1 GFEF C=C1[C@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@H]4[C@@]5([C@@H]6CC[C@@]4(C)[C@@H](O6)N(CC)[C@@H]15)[C@@H]3C[C@H]2O 255287015 ZHCWRURMFHHTTG-ZDIIOSBQSA-N 399.531 2.727 30 1 GFEF CCN(CCNC(=O)[C@@H]1C=C(OC)C(=O)C[C@@H](c2ccccc2)[C@H]1C)C(C)=O 254071141 QKFJFLYVTQLJGA-ATZDWAIDSA-N 386.492 2.510 30 1 GFEF N#Cc1ccc(-c2cccc(S(=O)(=O)N3CC[C@@H](N4CCCCC4)C3)n2)cc1 201770879 HETVZUFXOVGITC-LJQANCHMSA-N 396.516 2.869 30 1 GFEF O=C(Nc1ccc(S(=O)(=O)O)cc1)[C@@H](CS)Cc1noc2ccccc12 13449888 QXJDZEAJJAMZHK-LLVKDONJSA-N 392.458 2.802 30 1 GFEF C[C@]12CC[C@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCOCC1 28760635 ACOCIZXLRWIONJ-QBDGDHAASA-N 386.536 2.760 30 1 GFEF COc1ccc(Oc2ccc(S(=O)(=O)[C@H]3CCCN(O)C3=O)cc2)cc1 29129909 RWHRRAZIYVBNOY-KRWDZBQOSA-N 377.418 2.641 30 1 GFEF COCC(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21 95878746 BXHWESSKUTYEBR-RZFNWQHOSA-N 394.446 2.548 30 1 GFEF COc1ccccc1[C@]1(C=O)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962628909 DEZKRFDZQMQRTJ-GOTSBHOMSA-N 390.439 2.785 30 1 GFEF COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(Cl)c(Cl)cc3[n+]2[O-])cc1 40878907 AEVGAMRENPQRCY-UHFFFAOYSA-N 390.182 2.739 30 1 GFEF N#Cc1ccc(-c2ccnc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)cc1 66262675 RSSCPBJTIIXQOT-KRWDZBQOSA-N 377.360 2.703 30 1 GFEF N#CCNC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(-c2ccsc2)cc1 82064376 KLRLTAYAULVGEY-QGZVFWFLSA-N 389.502 2.598 30 1 GFEF CN(Cc1nc2cnc3ccccc3c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928906 LPUCPHOHHPPQOR-UHFFFAOYSA-N 377.429 2.803 30 1 GFEF COC1=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(OC)=CC1=O 587598950 CMJSWSFQYVCZST-GHTZIAJQSA-N 380.352 2.736 30 1 GFEF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C=O)c4ccoc4C[C@@H]3[C@@]12C 2356663919 ANSREVRTPGYVNC-AETQOALISA-N 390.476 2.604 30 1 GFEF C=CCCCCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O 28569771 IHGHFOSWYBAZBI-SSSFQFABSA-N 388.545 2.670 30 1 GFEF O=C(Oc1cccc2c1C(=O)C(N1CC1)=C(N1CC1)C2=O)c1ccc(Cl)cc1 29390646 APXRNJIXTWIBTL-UHFFFAOYSA-N 394.814 2.781 30 1 GFEF C=CCn1c(NCCOC)nc2c(c1=O)C(C)(C)Cc1cc(C(=O)O)ccc1-2 95601574 VXYWFCUPJARUDA-UHFFFAOYSA-N 383.448 2.687 30 1 GFEF CC[C@@H](C)N1C(=O)[C@@]2(N=C1N)c1cc(C#N)ccc1CC21CCC(OC)CC1 169700389 VAMOVLHTXJXUHJ-RISPHYCOSA-N 380.492 2.840 30 1 GFEF CCC(=O)N1CCN(CC/N=C/C2=C(O)C[C@H](c3ccccc3)CC2=O)CC1 22922787 DOAXWKVTICVWSY-RPNTZMPASA-N 383.492 2.570 30 1 GFEF Cn1ccnc1[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO 84602288 CGDHSQDXGINIIK-RXVVDRJESA-N 381.432 2.601 30 1 GFEF CNS(=O)(=O)c1ccc(/N=C/[C@H]2C(=O)Nc3ccc4ncsc4c32)cc1 169685147 LCGUWTXINHQLGM-OZOTYFBYSA-N 386.458 2.643 30 1 GFEF COc1ccc(-c2nc3sc(C)nn3c2COCc2cn(CC#N)nn2)cc1 473247913 JLGMTSPOORFZDC-UHFFFAOYSA-N 395.448 2.607 30 1 GFEF CN(C)C(=O)c1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587888774 AIUBZIZCGRVYSA-UHFFFAOYSA-N 390.270 2.801 30 1 GFEF CCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 73390275 ORUDEUCNYHCHPB-CXQPBAHBSA-N 376.534 2.504 30 1 GFEF CCC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1 95871499 YXBPRFQCFDNKFM-HFMPRLQTSA-N 394.515 2.526 30 1 GFEF Cc1ccc(S(=O)(=O)OC2=CC=CC=C[C@]23c2nn(C)cc2CCN3C)cc1 963956328 WFWPXPPLNXNVJN-OAQYLSRUSA-N 397.500 2.827 30 1 GFEF N#Cc1ccc(Oc2ccc(-c3cc([C@@H](O)CO)cc(C(N)=O)n3)cc2)cc1 114593015 LMMKVOFEBKZIES-FQEVSTJZSA-N 375.384 2.537 30 1 GFEF C=C1CC[C@@H]2[C@H]([C@@H]3C(COC(C)=O)=CC[C@H](OC(C)=O)[C@H]13)[C@]2(C)C(=O)OC 2356659976 ZZQRHVKJGRBOAO-ZXFQQWAGSA-N 376.449 2.819 30 1 GFEF O=C(NC1(C(=O)NO)CCSCC1)c1ccc(C#Cc2ccccc2)cc1 96910089 AIMYNBNIDSMADG-UHFFFAOYSA-N 380.469 2.587 30 1 GFEF CC(C)NC(=N)N/C(N)=N\OCCOc1cc(Cl)c(Cl)cc1Cl 27308608 YHMOEMRHMMTHMK-UHFFFAOYSA-N 382.679 2.794 30 1 GFEF CC(=O)CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 169302441 XZWNPBZELMOOKB-JZYPGELDSA-N 388.504 2.768 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(C(=O)O)cc1F 587893877 IMJGGNZAWCCZNU-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF COC(=O)N1C/C(=C\c2ccc(O)c(O)c2)C(=O)/C(=C/c2ccc(O)c(O)c2)C1 1857769030 WAFHBFSPLGBXOF-MKFXEVHTSA-N 397.383 2.627 30 1 GFEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)[C@H](C)CC)[C@H](O)C1 2356515423 OJPQWOFYUTUPFG-JYTGUGRZSA-N 380.481 2.940 30 1 GFEF O=C(CCCCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1)NO 28898985 HQEGOBBCQUNPMY-IBGZPJMESA-N 397.475 2.557 30 1 GFEF C[C@]1(c2ccc(Br)nc2)OC(=O)N(Nc2ccc(C#N)cc2)C1=O 72105977 NKFFLYWIAHIWLC-MRXNPFEDSA-N 387.193 2.937 30 1 GFEF C[C@@]12C[C@@H](N/C(=N/C#N)N1)c1cc(Br)cc(Br)c1O2 103174304 ORRNTENYTHCFSG-BXKDBHETSA-N 386.047 2.781 30 1 GFEF C[C@@]1(COC(=O)CCC(=O)O)CCC[C@@]2(C)C1=C(O)C(=O)C1=CC(=O)CC[C@@H]12 147530558 LVRYWHFMUKXMTQ-SZFUDVHCSA-N 390.432 2.891 30 1 GFEF CC(C)(O)C#Cc1csc2c(N[C@@H]3CCNC3)nc(-c3ccncc3F)nc12 223694121 PQKPGCJYCBWFKX-CYBMUJFWSA-N 397.479 2.789 30 1 GFEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cccn2-c2ccc(C(F)(F)F)cc2)C1 1857545962 RNAWTCCQZPDGCU-RYPUPKBUSA-N 394.397 2.730 30 1 GFEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccc(Cl)cc3F)o2)C1 1857552099 DDSCSJXOKTYADP-QVJAEPELSA-N 379.819 2.973 30 1 GFEF CC(=O)O[C@H]1[C@H](C(C)C)[C@H](OC(C)=O)CC(C)=CC[C@H](OC(C)=O)[C@]2(C)O[C@H]12 2356466505 IOLOFSHKLHMLAN-WMDQAZIPSA-N 396.480 2.951 30 1 GFEF CC(=O)OC=CC(=COC(C)=O)[C@H](CC=C(C)C#C[C@H]1OC1(C)C)OC(C)=O 2356597074 ZPASDEJBHLWZLY-VQTJNVASSA-N 390.432 2.959 30 1 GFEF 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COc1ccc([C@H](CC/N=C(\N)NCCCc2c[nH]cn2)c2ccccn2)cc1 13816177 NJSDMTVYWHLODK-FQEVSTJZSA-N 392.507 2.872 30 1 GFEF N#Cc1ccc(-c2n[nH]c3c2Cc2cc(OCCN4CCOCC4)ccc2-3)cn1 28951684 UPJXJMHKGPBPGB-UHFFFAOYSA-N 387.443 2.626 30 1 GFEF Cn1c(S)nn2c(=N)c(C#N)c(-c3ccc(N4CCCCC4)cc3)c(C#N)c12 55671783 OOLWHZKWWUBPBG-UHFFFAOYSA-N 389.488 2.842 30 1 GFEF N#Cc1c(-c2cccnc2)cc(-c2cccc(Nc3ccc(=O)[nH]n3)c2)[nH]c1=O 29063965 GDNOTFQJLVORMS-UHFFFAOYSA-N 382.383 2.802 30 1 GFEF CSCC[C@H](C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 89469514 GTLCQXONUOMHPR-CVEARBPZSA-N 377.510 2.884 30 1 GFEF COc1ccc(CN2CC[C@@H](COc3ccc(C(=O)/C=N/O)cn3)C2)cc1OC 146121218 FJGZYCKBYGOBHS-BRUSPLQXSA-N 399.447 2.642 30 1 GFEF CC[C@H](/C=C(C)/C=C\C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O)CO 238763132 KNCOLUWVPOLUEQ-YKVLIFSQSA-N 385.416 2.868 30 1 GFEF COC1=C[C@@]23CCN(C)[C@@H](CC2=CC1=O)Cc1cc(OC)c(OC)c(OC)c13 59065944 KPKXEUDVICXDHJ-QRQCRPRQSA-N 385.460 2.640 30 1 GFEF biogenic,in-vitro N/C(=N\CC[C@H](c1ccc(O)cc1)c1ccccn1)NCCCc1c[nH]cn1 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FSKDJHMJFCWDOT-IYARVYRRSA-N 398.507 2.516 30 1 GFEF CN1/C(=C/C=C2\C=C([N+](=O)[O-])C=CC2=O)C=C(N2CCOCC2)c2ccccc21 377853448 XJKDPBGNHWCZQG-KGMKFKQSSA-N 391.427 2.919 30 1 GFEF N/C(=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)NO 587883315 GAUBNNHOYHPBIB-ZDLGFXPLSA-N 390.270 2.940 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(CO)c1 587880779 CCDTUFDUFHYXJT-UHFFFAOYSA-N 392.238 2.894 30 1 GFEF N#Cc1ccc(O[P@@](=O)(O)CNC(=O)[C@@H](N=O)c2cccs2)cc1F 169724871 VQOOHGUOEJZLKB-ZDUSSCGKSA-N 383.297 2.904 30 1 GFEF N#Cc1ccc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2c1 96271076 AMDKXHDHTGJRDI-RDJZCZTQSA-N 382.464 2.583 30 1 GFEF CSc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)n1 587896872 QWIQBBOBXHOFDU-UHFFFAOYSA-N 382.272 2.921 30 1 GFEF COc1ccc(C=O)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890019 KRFVBQHIZKAUMQ-UHFFFAOYSA-N 377.227 2.920 30 1 GFEF O=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCCCC2)C(=O)c2ccccc21 169339897 WENVMDMFBJUWOQ-UHFFFAOYSA-N 396.468 2.742 30 1 GFEF CC(=O)/C(=C\c1ccc(F)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 1857552274 XOFJOGPCIQVDEZ-OVCLIPMQSA-N 396.827 2.738 30 1 GFEF COc1nc(=N)[nH]c2c1ccn2-c1cccc(C#C[C@](C)(O)c2nccs2)c1 1857595581 LGGORNNFZYBDPB-FQEVSTJZSA-N 391.456 2.557 30 1 GFEF C[C@](O)(C#Cc1cccc(-c2c[nH]c3c[nH]c(=N)nc23)c1F)c1nccs1 1857604100 YOGQNDKVBRNGTR-IBGZPJMESA-N 379.420 2.892 30 1 GFEF CCOC(=O)[C@@H]1C(C)=CC(=O)[C@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 13118272 FRNMTWXQMUDELL-IKGGRYGDSA-N 375.377 2.566 30 1 GFEF O=C(NO)c1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1 13606211 RDWSVVWNIJZOMI-UHFFFAOYSA-N 375.380 2.943 30 1 GFEF CC(C)=CC[C@@H](OC(=O)[C@@H]1CCCO1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 72180280 DQBRHDLUKVGVTI-SJORKVTESA-N 386.400 2.850 30 1 GFEF CCc1ncnc(-c2ccc(C(=O)N3CCCO3)cc2)c1C#Cc1ccc(N)nc1 148276842 BOJADHJSGIYKND-UHFFFAOYSA-N 399.454 2.861 30 1 GFEF C=C1C(=O)[C@]23[C@@H](O)[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3O 197393283 NNZOHPKQHVWRAS-TZPUSLEISA-N 376.493 2.639 30 1 GFEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H](OC)CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]12 238737547 WBRQQRMCYXDWBZ-XGEKYGNZSA-N 376.449 2.612 30 1 GFEF COCCCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)n1 299823938 CBSZTXHMDYXAMD-GOSISDBHSA-N 381.457 2.623 30 1 GFEF C#CCOc1cc(N(CC)CC)ccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1 1857602074 PGQKYRBCFJSQLV-XQNSMLJCSA-N 399.516 2.811 30 1 GFEF COC(=O)/N=C(/N=C(\O)OC)NCCCN1CCC(c2ccccc2)CC1 27733520 ZKNIHZRMQTYLAS-UHFFFAOYSA-N 376.457 2.529 30 1 GFEF CC(=O)O[C@H]1[C@@H](O)C2=CC3=C(CO)C(=O)CC[C@@]3(C)CC[C@]2(C)[C@H]1C(C)C 238789574 BEMZAUOOVKSYLX-CUUWFGFTSA-N 376.493 2.949 30 1 GFEF Cc1ccc(N/C(=N/[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)NC#N)cc1 3915567 XGDPAEGIYMKRMR-MOPGFXCFSA-N 375.432 2.978 30 1 GFEF COCCO/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 103205277 QPXRSEJIKWUQHH-SRZZPIQSSA-N 377.347 2.924 30 1 GFEF CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1 27205498 NXCAYZCMSBBPEB-UHFFFAOYSA-N 388.468 2.614 30 1 GFEF COC(=O)c1cc(/N=C/c2c(O)oc3ccccc3c2=O)cc(C(=O)OC)c1 102290607 WGQBAJJNJVMPIJ-UFFVCSGVSA-N 381.340 2.822 30 1 GFEF C[C@]12CC[C@@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=O)C1=CC[C@@H]2C1=CC(=O)OC1 255221789 JTPOKVNLEAJBLN-PGJLWEJXSA-N 386.488 2.703 30 1 GFEF C[C@]12CO[S@@](=O)O[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2C[C@H]3C[C@]21CC[C@@]3(O)CO 653793931 MYNQMKUMLZCTAI-AMKCOEHPSA-N 384.538 2.727 30 1 GFEF COC(=O)c1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)on1 587876577 IWZXNVAJBPCCTO-UHFFFAOYSA-N 381.215 2.673 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)CCC(=O)O)cc1 587918054 YTKDUBWAPQELJZ-UHFFFAOYSA-N 378.833 2.997 30 1 GFEF COc1ccc(C/N=C(\N)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)cc1 26734056 KNXGVOXBKZZZCZ-UHFFFAOYSA-N 399.476 2.975 30 1 GFEF O/N=C(\NCCN1CCOCC1)c1ccc(Oc2ccc(Cl)cc2)nc1 72142269 KFQVMLCUUIFRPW-UHFFFAOYSA-N 376.844 2.585 30 1 GFEF COCC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(C#N)c3)ccc1N[C@H]2CO 95877750 ZTZUKMJFVHEPTC-XJABCFGWSA-N 377.444 2.548 30 1 GFEF COc1ccc2c(=O)c(C#CCOC(=O)c3ccc([N+](=O)[O-])cc3)coc2c1 64549605 PYZXNFDAZHQXGI-UHFFFAOYSA-N 379.324 2.918 30 1 GFEF O=C1CCC2=C1[C@H](c1ccc(Br)s1)C1=C(CCS1(=O)=O)N2 103303508 HZRKQPURLNAEOV-ZDUSSCGKSA-N 386.292 2.845 30 1 GFEF CCCCCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@@H]2O)nn1 169344611 XCDGXWSTBDSXJP-UFYCRDLUSA-N 382.549 2.803 30 1 GFEF CCc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])[nH]1 587888881 CETFPFZVXWWCLG-UHFFFAOYSA-N 381.219 2.898 30 1 GFEF CN1CCN(/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)CC1 1772615491 FYZCQUQTPRTZOG-HZHRSRAPSA-N 389.459 2.819 30 1 GFEF Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ncnc(Cl)c3C#N)ccc21 1857601432 UTGRPSLQZLJOQN-UHFFFAOYSA-N 386.843 2.560 30 1 GFEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@](O)(COC(C)=O)[C@H](O)C[C@@H]12 2356480415 CDXVBNORRKJMSI-HIUFNZKISA-N 392.492 2.986 30 1 GFEF C[C@@H](Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1)C(=O)O 587885505 LQHMELJIMQWUBD-LBPRGKRZSA-N 394.258 2.621 30 1 GFEF COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)NCCC(=O)O)c1 587918240 IEKQSPHTNIZING-UHFFFAOYSA-N 393.848 2.501 30 1 GFEF COC(=O)Cc1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881725 YKXCKMYSRSISFL-UHFFFAOYSA-N 391.254 2.814 30 1 GFEF O=C(O)C[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C1=O 28523235 WKVXPOUXRZVXAK-XWIYIHPTSA-N 398.400 2.908 30 1 GFEF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCC#N 82197509 ZGDPZNAJWPVOCT-VNJVVDOCSA-N 383.492 2.601 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2cnccn2)c1 587885964 XTHQMSBHWNTVQX-UHFFFAOYSA-N 386.242 2.680 30 1 GFEF O=C1C(=O)N(CCO)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1 104008169 WFGQAUIDSWTCAO-UYTDBDHRSA-N 375.783 2.893 30 3 GFEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O 95910161 IPTUSEAMRPZHOU-PUFYUQCQSA-N 376.493 2.638 30 1 GFEF biogenic,in-vitro CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1[C@@H](O)CC[C@@]21CO1 95912430 ZOXZWJYXOYGDGC-HLPKZUSPSA-N 392.492 2.709 30 1 GFEF biogenic,in-vitro CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(F)(F)F 95559023 WQYWYUZPLMKVID-SNVBAGLBSA-N 395.389 2.876 30 1 GFEF CC[C@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1 1772625504 SZOYOCHRMSEEMG-HFRLZFEPSA-N 381.480 2.769 30 1 GFEF CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1[C@@H](NC1CCC1)CO2 205787776 XESOFCUJVAGDJH-HNNXBMFYSA-N 397.500 2.607 30 1 GFEF COc1ccc(OC)c(C(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C)c1 1857546551 ONLULEKCVNOVNM-VQHVLOKHSA-N 379.409 2.511 30 1 GFEF CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCC(CC#N)CC3)c(F)c2)C(=O)O1 28708304 MPXAEMLLIOHWNB-HNNXBMFYSA-N 392.406 2.556 30 1 GFEF CC1=CC(=O)[C@]2(C(C)C)C(=O)C3=C([C@@H](O)[C@@H]4OC(=O)[C@@]35CCCC(C)(C)[C@H]45)[C@@H]12 100775063 IEPYKUBVROCHOQ-BPAVZWFISA-N 384.472 2.766 30 1 GFEF endogenous,in-man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c1c(N)sc(/N=C/c2ccc([N+](=O)[O-])o2)c1C(=O)OCC 299833583 QMKAYZHRSPRJDY-REZTVBANSA-N 381.366 2.936 30 1 GFEF CC#Cc1cncc(-c2cc([C@]3(CF)NC(=N)O[C@H]4C[C@@H]43)c(F)cc2CO)c1 473194500 PKJFXFCWNXHQTP-CUWPLCDZSA-N 383.398 2.859 30 1 GFEF CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)c(F)cc1C 96921704 KZBVYCAEPIFCJY-UHFFFAOYSA-N 395.398 2.561 30 1 GFEF CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@@H](OC=O)[C@@H](O)[C@@H]1C(C)(C)CCC[C@]21C 195509077 YWAFSTAPSPQVPP-ANTGDGSKSA-N 376.449 2.652 30 1 GFEF COC1=CC(=O)c2cc3c(cc2C1=O)C(=O)[C@@]1(O)OC[C@]2(C)CCC[C@]3(C)[C@@H]12 238740382 FYMHBDYBAOKOHD-MYGLTJDJSA-N 382.412 2.575 30 1 GFEF COc1cc2c(cc1C(=O)/C(=N\C1CCCC1)n1ncc(C#N)c1N)CCC2 299828787 ISNGFUHHSXWVMK-NJNXFGOHSA-N 377.448 2.906 30 1 GFEF COC(=O)c1ccc(/N=C2\CN(C)CCN2C)c(C(=O)Nc2ccccc2)c1 299838362 UTPWYBBWALNFIF-FCDQGJHFSA-N 380.448 2.633 30 1 GFEF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(C#N)cc(Br)c2[nH]1 587256268 CYCANORVHRWXLT-LLVKDONJSA-N 379.258 2.799 30 1 GFEF N#Cc1cnn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12 587891010 JKPSBKSICAHDLJ-UHFFFAOYSA-N 384.226 2.618 30 1 GFEF C/C=C1\C(=O)[C@@]23CCN(C)CC[C@H]1C[C@@H]2N(C(C)=O)c1c3ccc(OC)c1O 84651907 HXWIJPIEAIUMKA-KJDJIVLTSA-N 384.476 2.635 30 1 GFEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H]1CO 95897553 LBWGLLZEKHPZRA-FSSWDIPSSA-N 391.446 2.997 30 1 GFEF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587204687 RDMSFFQFTROXOK-CYBMUJFWSA-N 381.358 2.532 30 1 GFEF C[C@@H](C(=O)O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885852 VELYYIYELDGXMQ-NSHDSACASA-N 380.231 2.546 30 1 GFEF CC(C)=CCC1=C2O[C@H](C(C)(C)O)C[C@@]2(O)C(=O)C(C(=O)CC(C)C)=C1O 1857750267 DXPAMBUYLZRLIJ-YCRPNKLZSA-N 378.465 2.898 30 1 GFEF C/C(=N\O)c1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)[nH]c2=N)cc1 1857772453 UHKRBJFIDRIPAS-BHGWPJFGSA-N 384.827 2.848 30 1 GFEF CCCCN(C)C[C@H]1O[C@H](CN[C@H](C=O)Cc2cnc[nH]2)C[C@H]2CCCC[C@H]12 1911579403 XTDYRRXAUUTJAL-ZQOQTTQJSA-N 390.572 2.805 30 1 GFEF Cc1ccccc1C=NN1CC(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 2356723608 ORHVWISXJFVNAY-QHCPKHFHSA-N 386.455 2.953 30 1 GFEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C=CCC=C(C)[C@@H](O)C[C@H]2OC(C)=O 2356799033 TXDSKSKQNWFAKV-XQPJFTJZSA-N 378.465 2.594 30 1 GFEF O=C(CCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1)NO 28898913 VQOMRPVLCGWPHT-SFHVURJKSA-N 383.448 2.880 30 1 GFEF C=CC(C)(C)c1cc([C@]2(O)COc3cc(O)ccc3C2=O)c(O)c(O)c1OC 14694642 AMFGHCXXVTVGNQ-OAQYLSRUSA-N 386.400 2.739 30 1 GFEF biogenic CC1=CC(=O)[C@]2(C)C(=O)C3=C(O)C(=O)C4=C(Oc5cc(C)cc(O)c5O4)[C@]3(C)[C@@H]12 96085322 BDVPUNXXZLFREO-NYVOZVTQSA-N 394.379 2.819 30 1 GFEF in-vitro C=C1[C@H]2C[C@H](C[C@H]1OC(=O)C(C)(C)[C@H](C)O)[C@]21CO[C@@]2(C[C@H](C)C(=O)O2)C1 254094752 ZRQVIGLTTXPLCI-FSEXHXMASA-N 378.465 2.587 30 1 GFEF O=C(Cc1ccc(-c2csc(NC(=O)COc3ccccc3)n2)s1)NO 29131912 LHWRBBYEMYYRDD-UHFFFAOYSA-N 389.458 2.937 30 1 GFEF C=C[C@]1(C)O[C@]2(C)C(=O)C[C@@H]3C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]3(C)[C@@H]2CC1=O 2356511660 GQTQBQHCRGHKIS-ZYSXITOGSA-N 392.492 2.613 30 1 GFEF C#CCNC(=O)c1cc2c(Br)ccc(Br)c2nc1N 199202022 GAOVWOJHOXKXSS-UHFFFAOYSA-N 383.043 2.705 30 3 GFEF CC1(C)C(=O)N(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21 199369583 DVYLRKDZWSHBKD-QGZVFWFLSA-N 375.476 2.705 30 1 GFEF CC(C)NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95875261 XTERHJHICNBKCV-YTFSRNRJSA-N 395.547 2.791 30 1 GFEF CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2cc[n+]([O-])cc2)ccc1OC 299853533 MGCUGQVBCWHPAL-CQSZACIVSA-N 389.459 2.668 30 1 GFEF COc1cncc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n12 587890718 RVNLBYIECPADJN-UHFFFAOYSA-N 389.242 2.755 30 1 GFEF N#Cc1c(-c2cccnc2)nc2c(N=Nc3ccc4c(c3)OCO4)c(N)nn2c1N 958003436 YQWUUZUEUKYBBM-UHFFFAOYSA-N 399.374 2.971 30 1 GFEF CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCC[C@@]12OCCO 169343122 JNPZIROFILLMAS-USFFVAHTSA-N 390.524 2.575 30 1 GFEF C#CCSc1nc2nc(C)cc(Nc3ccc(N4CCN(C)CC4)cc3)n2n1 1857553247 YPRFUDSYVDGDDN-UHFFFAOYSA-N 393.520 2.653 30 1 GFEF CC#CCOc1cnc(C(=O)Nc2cccc(CNc3cccnc3N)c2)cn1 150153504 YSWDNAPAEVGGIX-UHFFFAOYSA-N 388.431 2.720 30 1 GFEF O=C(O)[C@H]1CNC[C@H](CCN/N=C/c2ccc(C#Cc3ccccc3)s2)C1 1857562230 XBCXOZPOOFYCEI-RWZXWVHUSA-N 381.501 2.772 30 1 GFEF CC(C)=CC(=O)O[C@H](C1=C(C)C(=O)O[C@@H]1O)[C@]1(C)C(=CO)C(=O)CC[C@@H]1C 2356532186 SYNHWIBLFFYPNA-BHJHUSPKSA-N 378.421 2.503 30 1 GFEF CCOC(=O)c1sc2nc(SCC#N)n(C[C@H]3CCCO3)c(=O)c2c1C 3018371 AROQMQUSAJPVDY-LLVKDONJSA-N 393.490 2.738 30 3 GFEF C=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12 2356415331 HNXKNLMGZYVBLU-FLTJSSMESA-N 390.432 2.547 30 1 GFEF CO[C@@H]1[C@H](OC(=O)c2ccccc2)C=C[C@@H]2O[C@]21COC(=O)c1ccccc1 2356554091 KLNVBHGVSMXWOX-VQQMMKBISA-N 380.396 2.791 30 1 GFEF C=C1CC[C@@H]2[C@H](CO)[C@H](O)[C@H](OC(C)=O)C[C@]2(C)[C@H]1CC(=O)c1ccoc1 2356627591 NZSMXISVRWHNDC-MRUFQTNVSA-N 376.449 2.746 30 1 GFEF CC=C1C(=O)[C@@]23CCN(C)CC[C@H]1C[C@@H]2N(C(C)=O)c1cc(OC)c(OC)cc13 2356777335 SSEGBBKFPCLCKO-VSUDMRMVSA-N 398.503 2.938 30 1 GFEF C=C(COC(=O)CC(C)C)[C@H](O)[C@@H](OC)c1c(OC)ccc2ccc(=O)oc12 37539116 HLFPSWFPQUPSTQ-FPOVZHCZSA-N 390.432 2.996 30 1 GFEF biogenic C[C@H]1CCCC/C1=N\N=C1/SCC(=O)N1CN1C(=O)c2ccccc2C1=O 653795321 AEUBLSKHGNWBFY-XWCMATFNSA-N 384.461 2.738 30 1 GFEF CO[C@@H]1[C@]2(C)[C@H](CC[C@H](OC(=O)C=CSC)[C@@H]2C)C[C@]23OC(=O)[C@H](C)[C@@]12O3 2356542509 ULNGGZOBSDELFB-WFTUVNMSSA-N 396.505 2.904 30 1 GFEF CC(=O)O[C@@H]1C2=CC3=C(CO)C(=O)CC[C@]3(C)CC[C@]2(C)[C@@H](C(C)C)[C@@H]1O 2356405377 RMTWHDQPUKBGIN-ITBHCLRTSA-N 376.493 2.949 30 1 GFEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(S(=O)(=O)C(C)C)cc2)s1 36184981 QKRQUPPVQLAZBX-ZDUSSCGKSA-N 392.502 2.994 30 1 GFEF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CC(=O)O 261497203 MSUMOHDXPKCNSB-KBCJIEHNSA-N 376.493 2.941 30 1 GFEF endogenous,in-man C=[S@@](O)(=N/C=C1/C(=O)c2ccccc2N(C)S1(=O)=O)c1ccccc1 1857599213 HSHXEWSIOYPEKR-RBBRMKCBSA-N 376.459 2.792 30 1 GFEF OC/C=N\c1ccc2[nH]c(CCc3nc4ccc(/N=C/CO)cc4[nH]3)nc2c1 29470475 VJJQBIWHQUCKDS-OXGXFOOWSA-N 376.420 2.614 30 1 GFEF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)s1)C(=O)NCC#N 82064951 AMCQRVDPFLKTJK-JTQLQIEISA-N 388.287 2.586 30 1 GFEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O 95912804 FWHAVXHOWGXALS-OACISFLYSA-N 376.493 2.638 30 1 GFEF biogenic,in-vitro COc1cc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)ccc1-c1ccccc1 169708176 NZXBWIWZPHLDIZ-IBGZPJMESA-N 377.462 2.604 30 1 GFEF C=CC[C@]12C[C@@H](OC)[C@H](O)C[C@]1(O)O[C@@H](Cc1ccc(OC)c(OC)c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c2csc(C)n2)C=C1 104020152 IEQLPOBMGOHISM-LCYFTJDESA-N 382.367 2.566 30 3 GFEF C=C[C@@H]1[C@@H]2CO[C@H]3C[C@]21[C@@H]1[C@H](CCN1C)[C@H]3[C@@H]1C(=O)N(OC)c2ccccc21 2356358181 YBCASFLGKONSLO-ZXBLQJJTSA-N 380.488 2.836 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(C)[C@H](O)CC[C@](C)(OCC)[C@@H]21 2356687096 DAKUXWHTYLDIRO-NJOKITKISA-N 392.492 2.938 30 1 GFEF CC1=CC(=O)c2c(O)cc(C3=CC(=O)c4c(O)cc(C)cc4C3=O)c(O)c2C1=O 138043808 QLCDQGVKADCLMX-UHFFFAOYSA-N 390.347 2.900 30 1 GFEF COc1cc2c(cc1OC)[C@H]1CN/C(=C\C(=O)c3ccc(F)cc3)C(=O)N1CC2 96934318 JDZUDFJTQHXZMR-UWKDKTGGSA-N 396.418 2.639 30 1 GFEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C=O)n1 587881630 UKYNFZAJEMTBKV-UHFFFAOYSA-N 377.227 2.920 30 1 GFEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)/C(C)=C\CC/C(C)=C\CC[C@@](C)(O)[C@@H](O)C[C@H]12 169370061 LOBTUTHTMBAWQV-CJZDWCGZSA-N 392.492 2.985 30 1 GFEF CCc1[nH]c(=N)[nH]c(=N)c1C#C[C@H](C)c1cc2c(c(-c3ccncc3)c1)OCO2 1857578496 BFKKZVMQJNNEFK-ZDUSSCGKSA-N 387.443 2.810 30 1 GFEF CCOC(=O)[C@H]([C@@H]1CCC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1)[N+](=O)[O-] 587390393 PXKJWDFLIRCUNQ-GFJSAUFNSA-N 376.409 2.680 30 1 GFEF C=CCCCCC[C@H](C=CC#CC#CCCC)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O 2356674255 AXNKBWZRPXYTLW-GSKAWHTLSA-N 390.520 2.699 30 1 GFEF CC(=O)O[C@@H]1C[C@]23O[C@@H]2C2=C(C)C(=O)O[C@@H]2C[C@@H]3[C@@]2(C)C=CC(=O)C(C)(C)[C@@H]12 2356784763 PZCBBMDYTKHBKQ-DFEWWCAHSA-N 386.444 2.509 30 1 GFEF N#Cc1c(=NCc2ccc(Cl)cc2)[nH]n2c(=O)cc(Cc3ccoc3)[nH]c12 473249361 VPLKMWNWPCTWQD-UHFFFAOYSA-N 379.807 2.765 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCS(=O)(=O)CC2)cc1 587918656 CKEUMXUAFOHDDC-UHFFFAOYSA-N 375.877 2.983 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(C2CCNCC2)c1 587885937 XHOUXUIJBIWIFE-UHFFFAOYSA-N 391.302 2.825 30 1 GFEF O=CC(C=O)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1[N+](=O)[O-] 587262009 LZUGSBGNOQBWAS-UHFFFAOYSA-N 381.344 2.781 30 1 GFEF CC[C@@H](C(=O)O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885580 PMMLAHVMFZRDJM-INIZCTEOSA-N 394.258 2.936 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncc(=O)[nH]c2c1 587886963 XKFVSILZESLTDS-UHFFFAOYSA-N 386.238 2.940 30 1 GFEF O=C(O)COc1cccc2c1[C@H]1C[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@H]1C2 13899141 QMLUUIKSIZOGOK-OUUBHVDSSA-N 384.472 2.731 30 1 GFEF CC1CCN(S(=O)(=O)N2CCC[C@H](/C(O)=N/Cc3cccs3)C2)CC1 6755599 OHBFVPMCTMEQGO-HNNXBMFYSA-N 385.555 2.893 30 1 GFEF IC#CCn1nnc(-c2ccc(C3N=NN=N3)cc2)n1 27638096 UYVRLEBPVBHXSX-UHFFFAOYSA-N 378.137 2.568 30 1 GFEF CC[C@H](C)C[C@@H](C)OC(=O)[C@]1(C)C(=O)C=C2C=C(C=CC(=O)O)OC=C2C1=O 2356531478 ZXSOJTQBDVXPIZ-OSRJUQGESA-N 388.416 2.878 30 1 GFEF C[C@@]1(c2ccc(Br)nc2)OC(=O)N(Nc2ccc(C#N)cc2)C1=O 72105976 NKFFLYWIAHIWLC-INIZCTEOSA-N 387.193 2.937 30 1 GFEF CC#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2COC)n[nH]1 49112164 ZVCUNNWEDQTZPS-UHFFFAOYSA-N 397.460 2.991 30 1 GFEF C=C1C[C@H]2O[C@H]3[C@H]4[C@@H](CC[C@@](C)(OC(C)=O)[C@H]42)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O 169371365 QODOELUKAUITNQ-QXHBTZAQSA-N 392.492 2.771 30 1 GFEF C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccccc1[N+](=O)[O-] 27556311 GRYMVFOMIQTROS-NSHDSACASA-N 392.393 2.906 30 1 GFEF Cc1ccccc1COc1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1 169686487 APIUQEFSJPFBCI-HXUWFJFHSA-N 391.489 2.815 30 1 GFEF Cc1ccc(C(=O)C(=C2NCCN2)c2c(F)c(F)c(C#N)c(F)c2C#N)cc1 45335852 LNVSITXGPRZEMQ-UHFFFAOYSA-N 382.345 2.900 30 1 GFEF C=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H]2/C(=C\[C@H](O)C=C(C)C)C(=O)O[C@H](O)[C@@H]12 84466418 IIRCOZLSZWDRSU-OQMLVEEGSA-N 390.476 2.966 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nccc(=O)n2c1 587890809 DYBSMQYRHXYEKH-UHFFFAOYSA-N 386.238 2.712 30 1 GFEF N#Cc1cccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 586942910 RBNPCZFPTXCAGC-UHFFFAOYSA-N 397.279 2.737 30 1 GFEF CCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1 169688932 HSZMPUUXVRNBKY-HYARGMPZSA-N 378.432 2.828 30 1 GFEF C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCOCC1 13733144 ACOCIZXLRWIONJ-XEAGOBSMSA-N 386.536 2.760 30 1 GFEF COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCO 45300029 ZXRVWYJQSCFWOG-FNORWQNLSA-N 388.416 2.988 30 1 GFEF COCC(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccc(C#N)cc4)cc3[C@H]21 95878592 ASHOASMCQGUUAE-WEYGHZABSA-N 377.444 2.548 30 1 GFEF C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)cc(OC)n1 206767013 NOGRIHHHCMNXTE-UHFFFAOYSA-N 381.392 2.720 30 1 GFEF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1ccccc1OC(=O)[C@@H]2[N+](=O)[O-] 587511771 IPOXLBXQBUCYAQ-FPOVZHCZSA-N 379.368 2.990 30 1 GFEF CC1(C)Cc2nc(O)c(C#N)cc2[C@@]2(C1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962892537 GCPWTCHAAAGAQZ-KKSFZXQISA-N 381.407 2.613 30 1 GFEF C[C@H](C(=O)c1ccc(F)cc1F)N1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 1857606595 VXSTWXMXGUQUHY-BIBXISHDSA-N 383.354 2.875 30 1 GFEF CCCCCCCOC(=O)OC[C@@H]1CC[C@H](n2cnc3c(=O)nc[nH]c32)O1 103297308 CNWDWYUCGUHLEW-UONOGXRCSA-N 378.429 2.921 30 1 GFEF C=CCN1CCN(Cc2ccccc2)[C@@H](C(=O)Oc2c(OC)cccc2OC)C1 26144919 DEMCVZQJKHOIEQ-LJQANCHMSA-N 396.487 2.982 30 1 GFEF C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccc(F)cc2)=NO3)[C@]2(C)C(=O)C=C[C@@]12O 72177534 PJZOEUNBVLVFMG-MTXLUMKWSA-N 399.418 2.537 30 1 GFEF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(C#N)cc(Br)c3[nH]2)[C@H]1C[N+](=O)[O-] 587260250 OMSYKMZKTBORAM-IEBDPFPHSA-N 391.225 2.858 30 1 GFEF C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC2(c3ccc(F)cc3F)COC2)C1=O 1857552357 KMVJVVDMQAMSDJ-HXUWFJFHSA-N 397.381 2.572 30 1 GFEF O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)CNC/C1=C\c1ccc(O)c([N+](=O)[O-])c1 13479048 YHPWRQPORKRTMM-ACFHMISVSA-N 397.343 2.554 30 1 GFEF COc1cc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2cc1Cl 26151716 CWQBFPFTPHCWHI-UHFFFAOYSA-N 382.858 2.572 30 1 GFEF N#Cc1ccccc1Cn1c(N2CCC[C@H](N)C2)nc2c(Cl)cccc2c1=O 28644201 OBBPMZQSYHHZLS-INIZCTEOSA-N 393.878 2.897 30 1 GFEF N#Cc1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1NC(=O)c1ccc(F)cc1 103276855 MYIVKXXLBOGVAK-UHFFFAOYSA-N 396.294 2.952 30 1 GFEF CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NC 136831538 KIMQLSKHVYHJSE-CMDGGOBGSA-N 387.484 2.524 30 1 GFEF CC(C)(O)C#Cc1ccc2c(=O)c(-c3ccc(NS(C)(=O)=O)cc3)coc2c1 169700835 HLQJVXNPCCMBJZ-UHFFFAOYSA-N 397.452 2.954 30 1 GFEF C=CCNS(=O)(=O)c1cccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587448909 MYISTZXVLWQNCW-DYESRHJHSA-N 399.468 2.822 30 1 GFEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CO 587885970 YAAWHIXMGMKWRY-UHFFFAOYSA-N 379.243 2.600 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(-n2ccnc2)nc1 587887646 WPNUQWQKGFUUTR-UHFFFAOYSA-N 386.242 2.680 30 1 GFEF Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963094122 LDVRVGSYWQPJAZ-QFBILLFUSA-N 397.303 2.968 30 1 GFEF N#Cc1ccc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)nn1 1857604769 LRSFJHOMTHDOLZ-SFHVURJKSA-N 396.401 2.802 30 1 GFEF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(O)cc1 1544673 SMHWTXZVZOFOFA-ICSRJNTNSA-N 398.459 2.569 30 1 GFEF CCc1ccc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)cc1[N+](=O)[O-] 103303459 WXFRGXDWZHDKJR-KRWDZBQOSA-N 388.445 2.881 30 1 GFEF N#Cc1cccc(Cc2c(N3CCC(c4ccccc4)CC3)[nH]c(=O)[nH]c2=O)c1 28708016 FDNBJVSWLSNEDU-UHFFFAOYSA-N 386.455 2.910 30 1 GFEF C/C(O)=N\c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)cc1 20114030 KEOKHNNHHPIBAJ-GOSISDBHSA-N 387.461 2.620 30 1 GFEF CC(=O)OC[C@]12[C@H](O)C[C@H](C)[C@](C)(CCC3=CCOC3=O)[C@H]1CCC[C@]21CO1 2356496932 SIJQPXCMIWQXTD-MAVJUSBESA-N 392.492 2.775 30 1 GFEF CCCNC(=O)N1[C@@H](C#N)[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H]1CO 95897555 LBWGLLZEKHPZRA-FKBYEOEOSA-N 391.446 2.997 30 1 GFEF N#Cc1nc(Cl)cc2nc(-c3nccnc3I)[nH]c12 587185990 CDQJVVGEWRCNKT-UHFFFAOYSA-N 382.552 2.545 30 1 GFEF C=C[C@@H]1[C@@H]2CO[C@H]3C[C@]21[C@@H]1[C@H](CCN1C)[C@H]3[C@H]1C(=O)N(OC)c2ccccc21 2356358178 YBCASFLGKONSLO-WFMZPPCHSA-N 380.488 2.836 30 1 GFEF CC(C)(C)OC(=O)N1CCC(NC(=O)/C(O)=C/C(=O)c2ccc(F)cc2)CC1 101685019 SDVLTYPSCJOHHD-ATVHPVEESA-N 392.427 2.966 30 1 GFEF Cc1nc([C@@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)no1 224867165 SAOVTENLRUIQAM-INIZCTEOSA-N 387.403 2.766 30 1 GFEF COc1ccc(OCC(COc2ccc(OC)cc2)OS(C)(=O)=O)cc1 2178320220 QLIGDJIUGNGWAI-UHFFFAOYSA-N 382.434 2.506 30 1 GFEF O=CC(C=O)c1ccc(-c2nc3ccc(Br)nc3[nH]2)cc1[N+](=O)[O-] 587261550 DKURQTCNKPFSIE-UHFFFAOYSA-N 389.165 2.777 30 1 GFEF C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O 1857635045 QKPNUXQYVKDLSB-YTVPBXPZSA-N 390.476 2.742 30 1 GFEF C[C@@H](c1ccc(O)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 11688410 GBDLVTPTPMZHQV-RZAIGCCYSA-N 389.473 2.559 30 1 GFEF C[C@@]12CC[C@@H]3[C@]4(C)CO[S@@](=O)O[C@@H]4CC[C@@]3(C)[C@H]1C[C@@H](C1=CCOC1=O)O2 28956207 BRTFLPHDMKMZEN-POYNAOHVSA-N 396.505 2.844 30 1 GFEF CCCCCCCCCCCCn1c(=O)n(C)c(=O)c2c1n(C)c(=O)n2C 43706605 VLXYKSPKCVNCSU-UHFFFAOYSA-N 378.517 2.658 30 1 GFEF Cc1ccc(Cl)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 82148926 MBVLJXMCKDDUSO-KEBDBYFISA-N 387.852 2.822 30 1 GFEF Cc1c(-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc(Br)cc1[N+](=O)[O-] 586980427 YPAVVKUWLNTDFC-UHFFFAOYSA-N 384.153 2.742 30 1 GFEF C=CCN1C(=O)S[C@H](Cc2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)C1=O 587038306 GSMYNSJJKMIFBF-LLVKDONJSA-N 379.825 2.795 30 1 GFEF N#CC1(c2ccccc2Cl)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1 1772610199 FLXHAQHFIIRCBF-UHFFFAOYSA-N 396.838 2.734 30 1 GFEF COc1cc(C=CCO)cc(-c2c(OC)cc([C@@H](O)[C@@H]3CO3)cc2OC)c1O 2356679387 RVUMFJDIVFCDEA-AZUAARDMSA-N 388.416 2.523 30 1 GFEF CCCOC(=O)c1ccc(OC2=C(C)NN/C2=C2\C=CC(OC)=CC2=O)cc1 100489622 MFFVSEARXPITQT-HTXNQAPBSA-N 382.416 2.895 30 3 GFEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C(=O)N(C)C)cc2)cc1 113410904 QVOYASCKBZEGHV-QGZVFWFLSA-N 378.472 2.621 30 1 GFEF CC(=O)OC[C@]12[C@@H]([C@@H](O)CC[C@@]13CO3)[C@@](C)(CCc1ccoc1)[C@@H](C)C[C@H]2O 2356560652 ZOXZWJYXOYGDGC-HGHNPVTCSA-N 392.492 2.709 30 1 GFEF Cc1cc2c(cc1O)[C@H]([C@@H](C=O)c1ccnc3ccccc13)N[C@H](C(=O)O)C2 963558098 ZSKOIIFIIKULTR-HFSMHLIXSA-N 376.412 2.872 30 1 GFEF CC(C)(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCC[C@]12OCCO 26938074 JNPZIROFILLMAS-KQLJJZSPSA-N 390.524 2.575 30 1 GFEF COC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2I)C[C@H]1C 27323037 IXGIJFHPTTWNGP-OTYXRUKQSA-N 385.201 2.985 30 1 GFEF C=C1[C@@H]2CC[C@H]3[C@]45CO[C@H](CC4=O)C(C)(C)C5=C(O)C(=O)[C@]3(C2)[C@@H]1OC(C)=O 28536260 UOYUDLWZKQVTAO-MHIONUQNSA-N 386.444 2.670 30 1 GFEF biogenic,in-vitro CC(=O)Nc1ccc2c(c1)N(c1cc(NC3CC3)n3ncc(C#N)c3n1)CCO2 84654486 LGRLBWYRAJOCHJ-UHFFFAOYSA-N 389.419 2.664 30 1 GFEF CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO 147361625 BFMAQRHQZHOUNR-UHFFFAOYSA-N 382.511 2.871 30 1 GFEF COc1ccc2c(c1OC)C[N@@+]1(CC(=O)O)CCc3cc4c(cc3[C@@H]1C2)OCO4 1857553973 NBVIUMJLGAJTJT-GAJHUEQPSA-O 398.435 2.687 30 1 GFEF CC(C)=CC[C@@]1(O)C(=O)C(C(=O)CC(C)C)=C(O)C2=C1O[C@H](C(C)(C)O)C2 1857637854 ZTCHJOALAXSVPS-YCRPNKLZSA-N 378.465 2.898 30 1 GFEF CCC[C@@H]1C(=O)[C@H]2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@@H](O)C=C(C)C(=O)C[C@H]1OC2=O 2356430557 OCWVRBPZJAHHBB-RLPHIBTOSA-N 392.492 2.757 30 1 GFEF C=CC(C)(C)c1[nH]c2cc(CC=C(C)C)ccc2c1/C=c1\[nH]c(=O)c(=C)[nH]c1=O 14612876 WXWNIBJUIDHOOC-MOSHPQCFSA-N 389.499 2.756 30 1 GFEF CO/N=C(/c1ccc(Cl)cc1)[C@H](CN1CCN(c2ccccn2)CC1)OC 38147622 QCUYOTOCPIEGQR-FGLUDEAJSA-N 388.899 2.923 30 1 GFEF CCCCCCCCCNC(=O)O[C@@H](C[n+]1ccccc1)CP(=O)(O)O 43815372 YCUCVCNQZMNEGO-KRWDZBQOSA-O 387.437 2.997 30 1 GFEF C=CCn1c(=O)c(NCc2ccsc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82208459 ZRMCHSDMZGBZOQ-INIZCTEOSA-N 380.473 2.885 30 1 GFEF CC(C)C(=O)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@@]2(C)O[C@H]12 100308616 UIKYAUSFWRLFDK-SYYKKAFVSA-N 394.379 2.903 30 1 GFEF in-vitro O=[N+]([O-])c1cn2c(n1)OC[C@H](OCC#Cc1ccc(OC(F)(F)F)cc1)C2 209534405 JHQWLQIVGPJGGE-CYBMUJFWSA-N 383.282 2.519 30 1 GFEF CC#Cc1cncc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(COC2)[C@H](CC)O3)c1 220716031 YOCKQJMJWGYCKD-NZQKXSOJSA-N 389.455 2.848 30 1 GFEF N#Cc1nc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2nc1C#N 586997041 APLDNKHKRRXEIA-OWOJBTEDSA-N 395.176 2.758 30 1 GFEF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2nc(C#N)c(C#N)nc2[nH]1 587198865 UEFYYEJYQDJPRG-UHFFFAOYSA-N 394.398 2.622 30 1 GFEF CCCNC(=S)Nc1cc(/C=C/C(=O)NO)ccc1OCCN(CC)CC 96939272 LGBNLUXDQLAABT-CSKARUKUSA-N 394.541 2.622 30 1 GFEF NCCC[C@@H]1NC(=O)/C(=C(O)/C=C/[C@H]2CCC[C@@H]2CC2SCCS2)C1=O 103134971 QCCKUQZSUDVHNA-BHPYERTBSA-N 396.578 2.774 30 1 GFEF COc1ccc(Cl)cc1C#Cc1cc([C@H](N)C(=O)O)c(OC)cc1OC 587901277 YCCSQPDWSMGPKL-SFHVURJKSA-N 375.808 2.850 30 1 GFEF CCCCCCC[C@@H](O)CCCCCCC(=O)CCN(O)C(=O)[C@H](N)CO 2356578052 BTDCXEKYDLOEAE-IEBWSBKVSA-N 388.549 2.545 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@@H]3C[C@H](OC[C@H](C)CC)[C@H]12 2356579422 BPVCNQNOCXFHEB-ZXQWFBGTSA-N 378.465 2.955 30 1 GFEF CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(C#N)n1 142227431 QGYIXTMCQKMHEN-AWEZNQCLSA-N 380.448 2.817 30 1 GFEF CCCCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142919908 FYDLWSDXHIOKMI-IBGZPJMESA-N 394.471 2.802 30 1 GFEF CC#Cc1ccc2c(c1)[C@@]1(NC(=N)N(C)C1=O)C1(CCc3ccccc3CC1)O2 1772576398 SCOAXRZQGKIKMZ-DEOSSOPVSA-N 385.467 2.960 30 1 GFEF COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(C)C(=O)CC1)C2=O 13744349 KSDUXCOBEVKAEB-UHFFFAOYSA-N 379.434 2.574 30 1 GFEF O=C(N=C1NN(c2ccc(Cl)c(Cl)c2)C[C@@H]1CCO)c1ccncc1 1857590692 XHACMMNMQIKLAQ-LBPRGKRZSA-N 379.247 2.951 30 1 GFEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C(C)=CCC=C(C)[C@H](O)C[C@@H]2OC(C)=O 2356487371 XXUJTWRIQFZTRB-OTVISBKVSA-N 392.492 2.985 30 1 GFEF C=C1C[C@@H]2CN3C[C@@H](C)[C@H]4C[C@H]3[C@@]2(C)C2=C(C4=O)C(C(=O)OC)=C3CCOC1=C32 2356830108 JEJFFOQDPFLEJE-QRNZSPCHSA-N 393.483 2.946 30 1 GFEF CC(=O)OC[C@]1(O)CC[C@@]23C[C@H]1C=C2CC[C@@H]1[C@](C)(C=O)[C@@H](O)CC[C@]13C 2356325503 PGBAVWJFPORILI-NGEYSQDSSA-N 376.493 2.783 30 1 GFEF N#C[C@H](Cc1ccc(-c2ccc3cn[nH]c3c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 221910144 NMSIXCRGHCOIQZ-UFGBVDADSA-N 385.471 2.921 30 1 GFEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2sccc2-c2ccc(F)cc2F)C1 1857540190 QLQAINZEADRQAB-QVJAEPELSA-N 379.432 2.927 30 1 GFEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cnc(-c3ccc4ccccc4c3)nc2)C1 1857567981 NIEGCKVNLODVJV-ZGCSUJCJSA-N 389.459 2.531 30 1 GFEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2356487728 JNTNUSUPTSNMNJ-QAJOGYARSA-N 388.504 2.783 30 1 GFEF C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@H](C(C)C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12 2356589398 XDYGPCTYGCERFA-IOGOZDDNSA-N 395.503 2.585 30 1 GFEF N#Cc1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1 71295902 XOUSMGRHKLCDBH-UHFFFAOYSA-N 382.405 2.905 30 1 GFEF CCC[C@@]1(C)Oc2ccc(C#N)cc2[C@@H](N/C(=N\C#N)c2cccnc2)[C@@H]1O 84544200 IBYWBVPTPPBFGJ-SVFBPWRDSA-N 375.432 2.824 30 1 GFEF CNS(=O)(=O)c1cc(OC)c(OC)cc1C#Cc1cc(Cl)ccc1OC 587918133 BVBSURIBXPMHSO-UHFFFAOYSA-N 395.864 2.674 30 1 GFEF CCOC(=O)[C@H]([C@H]1CCC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1)[N+](=O)[O-] 587390404 PXKJWDFLIRCUNQ-XGINMYPSSA-N 376.409 2.680 30 1 GFEF CCN=c1[nH]cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1N 587885248 DAVLEVKFZPUMBZ-UHFFFAOYSA-N 391.302 2.843 30 1 GFEF CC[C@@H](C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc1 26671929 WFNAPEUNYSLBLF-CZUORRHYSA-N 391.445 2.923 30 1 GFEF CSCC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 26733432 GTXSKDLVBSIODG-HOTGVXAUSA-N 380.510 2.559 30 1 GFEF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1 79972140 GMDAIJMSZZCIMY-DOTOQJQBSA-N 385.376 2.673 30 1 GFEF C=C1[C@H]2C[C@]3([C@@H]1O)[C@H]1C[C@H]4[C@@]5([C@@H]6CC[C@@]4(C)[C@@H](O6)N(CC)[C@H]15)[C@@H]3C[C@@H]2OC(C)=O 255285094 YRUSHCSMDUSKBH-XAPSJECXSA-N 399.531 2.727 30 1 GFEF COC(=O)/C(Br)=C(\C#Cc1cc(Cl)ccc1OC)C(=O)OC 587898004 ATIRGOFGIRJJTD-QBFSEMIESA-N 387.613 2.695 30 1 GFEF COc1ccc(CN(CC(=O)N2CCC(N)CC2)c2ccc(C#N)cc2)cc1F 1772572228 RUDSQAKPIYHENP-UHFFFAOYSA-N 396.466 2.662 30 1 GFEF C=C1CCC=C(COC(C)=O)C[C@H](OC(C)=O)[C@@H](C(C)C)[C@H](OC(C)=O)C1=O 2356333896 XFOYHMKDRKVKPJ-ZVDOUQERSA-N 394.464 2.921 30 1 GFEF C[C@@H]1NC(c2nccc(C#N)n2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1 45498683 GDRBAUSWIPELRB-YUNKPMOVSA-N 376.370 2.704 30 1 GFEF CC1(C)C(=O)c2ccc(Br)cc2[C@@H](N2CCS/C2=N\C#N)[C@@H]1O 101234036 DCTYIAZZAGQQBB-VTZNJXLSSA-N 394.294 2.959 30 1 GFEF CC(=O)/C(=N/Nc1ccc2c(=O)cc(-c3ccccc3)oc2c1)N1CCNCC1 103008384 MTCZSMOYEVHXAF-LVWGJNHUSA-N 390.443 2.680 30 1 GFEF CCOC(=O)[C@H]([C@@H]1CCC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1)[N+](=O)[O-] 587390399 PXKJWDFLIRCUNQ-RNRVQEDPSA-N 376.409 2.680 30 1 GFEF CC1=CC(=O)[C@H]([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)C(=O)O1 587834485 RUHUNXFPTKBSBP-SVAVSCMSSA-N 382.229 2.984 30 1 GFEF NC(=O)c1ccc(N/C(=N\C(=O)c2ccccc2)NC(=O)c2ccccc2)cc1 27099757 YJJSWBPISCXMOU-UHFFFAOYSA-N 386.411 2.824 30 1 GFEF COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3/C(=N/O)N2)n1 116438334 QQZSVQVISZJSQY-OAHLLOKOSA-N 394.410 2.600 30 1 GFEF C[C@@H]1CN(c2ncccc2C#N)C(=O)c2cc(COc3ccc(Cl)cn3)nn21 473082628 JOMMDPIYNHVGJE-GFCCVEGCSA-N 394.822 2.999 30 1 GFEF N#Cc1ccnc(N=c2cc([C@@H]3CCN(C4COC4)C3)n(C3CCCC3)[nH]2)c1 473154446 HPCAFTNDPHAAGH-MRXNPFEDSA-N 378.480 2.618 30 1 GFEF CC(C)(C)OC(=O)NCc1[nH]c2ccc(S(C)(=O)=O)cc2c1CCC=O 587649833 CJIHXXBIGSXSLQ-UHFFFAOYSA-N 380.466 2.728 30 1 GFEF CCOc1cc2c(ccc(=O)n2C)cc1NS(=O)(=O)c1ccc(C#N)cc1 1772578110 BTMUHVSFZMDHPK-UHFFFAOYSA-N 383.429 2.610 30 1 GFEF CC(=CCCC(C)=CCCC(C)=CC[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O)CO 2356343132 JFWIMUNOFLJXJN-BHIFYINESA-N 376.493 2.768 30 1 GFEF CCCCCCCCCC=CC(=O)N[C@@H]1C[C@]2(O[C@@H]1O)C(=O)C=C[C@@H]1O[C@@H]12 2356537471 UDCRDQXRAIZJAO-ZALSBGIRSA-N 377.481 2.552 30 1 GFEF C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)C(=O)N2 6816997 KUMWXDFBTSWIKB-ZDUSSCGKSA-N 385.445 2.595 30 3 GFEF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCC#N)c(OC)c1 4295859 INCCLOBHIRBDJC-UYAOXDASSA-N 379.416 2.825 30 1 GFEF C[N+](C)(C)[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O 13349830 GLYRJOBFHAWKCJ-JTQLQIEISA-O 382.072 2.619 30 1 GFEF biogenic C=CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(OC)c1OC 34343074 GKZQXGJWJBZSMC-NSHDSACASA-N 399.285 2.552 30 1 GFEF C/C=C/c1ccc([C@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1 95898314 CRECGCTYSBAAAJ-BWXOOPFESA-N 386.448 2.900 30 1 GFEF C=CCCCSC[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC 1857580548 DNJOCWLCVQTVNZ-AWEZNQCLSA-N 397.493 2.683 30 1 GFEF C=C1C(=O)C[C@@H]2C(=C)C(=O)O[C@@H]2C=C(COC(=O)CC(C)C)CC[C@@H]1OC 2356477267 YYNHEPWGKCPFEP-NZSAHSFTSA-N 376.449 2.924 30 1 GFEF CO[C@H]1CCC(=O)C(C[C@H]2C([C@H](C)CC[C@H](O)C(C)(C)O)=CC[C@]2(C)O)=C1O 238772618 CKCJMUOWEZXQTL-ZAOPDICFSA-N 396.524 2.812 30 1 GFEF CC(C)CC(=O)O[C@@H](C=CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356440949 YEXHSSJAIYSMOW-INIZCTEOSA-N 388.416 2.688 30 1 GFEF C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)[C@](O)(CO)C(=O)CC(OC)=C[C@H](C)C1 2356698268 PKKMNHOYTFFMTG-NHAHXKBOSA-N 380.481 2.700 30 1 GFEF CCOC(=O)c1sc2nc(SCC#N)n(C[C@@H]3CCCO3)c(=O)c2c1C 3018372 AROQMQUSAJPVDY-NSHDSACASA-N 393.490 2.738 30 3 GFEF CCCCS/C=C(/C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O 29347392 CMHGKCGBIBJFGN-AQHOGTNOSA-N 388.570 2.725 30 1 GFEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](OC(C)=O)C1=CCOC1=O 28956245 QDNMNVUJPPBHBI-ZWZXKMJASA-N 392.492 2.533 30 1 GFEF C=CCC1=C[C@@]2(OC)C(=O)[C@@H]([C@@H]1O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 2356588977 NWXSUVZITFIXOL-VKEUHMCOSA-N 388.460 2.893 30 1 GFEF C[C@]12C(=O)N(N=Cc3cccs3)CC(=O)N1CCc1c2[nH]c2ccccc12 2356599840 OHDPMSNOTAYESZ-FQEVSTJZSA-N 378.457 2.706 30 1 GFEF COC(=O)C1=CCC[C@H]2[C@@](C)(CC[C@@H]3C(=O)O[C@H]4O[C@@H]34)[C@@H](C)CC[C@]12CO 2356608445 PJEIFIYMLSWXAP-ZBFAWQJWSA-N 378.465 2.589 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)cc2c1OCO2 587887823 BLKOIYRLFYTESG-UHFFFAOYSA-N 392.238 2.925 30 1 GFEF CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)CC(=O)c2ccc3c(c2O1)CCCC3 587505252 LQJGKUDZMPAFIY-HRAATJIYSA-N 385.416 2.535 30 1 GFEF COc1cc2nc(O)c([C@H](C)N=c3nc(OC)c(C#N)c[nH]3)cc2cc1Cl 1857544029 DIDCUOGCZYTDKE-VIFPVBQESA-N 385.811 2.868 30 1 GFEF CN(C)c1ccc(C[C@@H](CS)C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1 13449834 JZFPTCFTXJZGEF-AWEZNQCLSA-N 394.518 2.727 30 1 GFEF C/C(=N\NC(=S)NNC(=S)Nc1ccc(Cl)cc1)c1ccccn1 13650670 XEFYKEQDPVBEGM-VXLYETTFSA-N 378.914 2.825 30 1 GFEF C/C(=N/N=C(\S)N1CCN(c2ccccn2)CC1)c1ccc([N+](=O)[O-])cc1 40556621 LKINSXLSBVESHO-ZHZULCJRSA-N 384.465 2.822 30 1 GFEF N=C(N)N/N=C1\CCc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc21 45288396 XFVLJBYXDFILMX-FCDQGJHFSA-N 393.472 2.774 30 1 GFEF O=C1C=CN(c2ccc(N3C[C@H](COc4ccon4)OC3=O)c(F)c2F)CC1 146408319 VOYUFCWZRAACFB-GFCCVEGCSA-N 391.330 2.650 30 1 GFEF CN(CCCS(=O)(=O)O)CCON=C(c1ccccc1)c1ccccc1 299869191 UEUAYFVYYFYEKG-UHFFFAOYSA-N 376.478 2.665 30 1 GFEF C=CCN1C(=O)S[C@@H](Cc2nc3c(F)cnc(Br)c3[nH]2)C1=O 587039120 PVTYGTWCRYIDAW-ZETCQYMHSA-N 385.218 2.652 30 1 GFEF CC1CCC2(CC1)S/C(=N/CCN1CCN(CCN(C)C)CC1)NC2(C)C 1772611359 RRAGMZUOTQIMCU-UHFFFAOYSA-N 395.661 2.586 30 1 GFEF O=C(CN1C(=O)N(Cc2ccccc2)[C@]2(CCCCc3ccccc32)C1=O)NO 1857574171 JGZSTJKMFWQYDD-QFIPXVFZSA-N 393.443 2.578 30 1 GFEF CC=C(C)[C@]1(OC)O[C@@H]2C[C@@]3(C)OC(=CC3=O)[C@H](C)C[C@@H]3OC(=O)[C@]1(C)[C@@H]32 2356742972 PISVQOQYIVIAHW-VHYKGCBQSA-N 376.449 2.914 30 1 GFEF CC[C@H](C=C(C)C=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O)CO 2356501015 KNCOLUWVPOLUEQ-CQSZACIVSA-N 385.416 2.868 30 1 GFEF CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@H]3[C@H](C=O)c4ccoc4C[C@@H]3[C@@]12C 35942950 ANSREVRTPGYVNC-MLHGQPGMSA-N 390.476 2.604 30 1 GFEF biogenic,in-vitro C=Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1 82153895 HEVUMXVYZQAWFQ-YBFXNURJSA-N 399.432 2.849 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(O)ncnc2c1 587888953 TZBPLBYPQKLHKO-UHFFFAOYSA-N 387.226 2.748 30 1 GFEF COc1ccc2c(c1)C/C(=C/c1ccc(N3CCN(CCO)CC3)cc1)C2=O 1772639834 KBEYWKXRRNAHCU-RGEXLXHISA-N 378.472 2.632 30 1 GFEF CCC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO 95871464 YXBPRFQCFDNKFM-ZFGGDYGUSA-N 394.515 2.526 30 1 GFEF CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2cccc(C#N)c2)c(Cl)c1 16955314 HUPYBGCTBMBXCR-UHFFFAOYSA-N 382.855 2.976 30 1 GFEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](CC[C@@](C)(OC(C)=O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O 5500307 QODOELUKAUITNQ-QKAGPBIOSA-N 392.492 2.771 30 1 GFEF Cc1cncc(-c2ccnc(N[C@H]3CCc4ccc(C(=O)NO)cc4C3)n2)c1 113850340 RCQLBXRWYJZYRA-SFHVURJKSA-N 375.432 2.935 30 1 GFEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)O 2356330102 GBUOICISJGZDNG-QRXRQMIZSA-N 398.521 2.886 30 1 GFEF CC=C1CN(CCC#N)CC[C@H]1[C@@](CO)(C(=O)OC)c1cc2ccccc2[nH]1 2356426554 DWYBZCZMSOLNKT-XMSQKQJNSA-N 381.476 2.753 30 1 GFEF COc1ccc2cc([C@H](C)C(=O)N3CCC[C@@H]3C(=O)NCCS)ccc2c1 28569747 LMIAUMNBWRQUSA-IFXJQAMLSA-N 386.517 2.989 30 1 GFEF CCCCCCCC(=O)NCCCc1nc2ccc(S(N)(=O)=O)cc2[nH]1 587228822 ZAENKWRGFNCLEZ-UHFFFAOYSA-N 380.514 2.620 30 1 GFEF Cn1nnc2cc(C#N)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587888225 DXDADNZUAPVBBE-UHFFFAOYSA-N 398.253 2.857 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(F)cc1C(=O)O 587895637 IVXITUYABWHSBI-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF C=C1[C@H]2C[C@H](C[C@H]1OC(=O)C(C)(C)[C@H](C)O)[C@@]21CO[C@]2(C[C@H](C)C(=O)O2)C1 1772635499 ZRQVIGLTTXPLCI-RPSSWMSESA-N 378.465 2.587 30 1 GFEF N#Cc1nccc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)n1 1857594111 PHHWLTQSPHHXHE-KRWDZBQOSA-N 396.401 2.802 30 1 GFEF COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(C)=O)[C@H](CO)N3)cc1 95878349 SWKYTNKNHJUWOM-WTIAFYNJSA-N 376.456 2.791 30 1 GFEF C=C(CO)[C@@]12C=C3C(=O)C[C@H](C(C)C)[C@@]3(C)C[C@@H](OC(C)=O)[C@]1(C)CC(=O)O2 238736249 STMKHZRFNMEWNB-CBJWALPMSA-N 390.476 2.740 30 1 GFEF C=CCc1cccc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c12 587227682 SBHTWWMGIKHQNO-UHFFFAOYSA-N 378.432 2.834 30 1 GFEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3cncnc3)cc2)nc1C 1857617525 XMNOMVQKXLGSFO-DHRITJCHSA-N 375.461 2.515 30 1 GFEF O=C(NO)c1ccc2c(c1)C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)CN2 113840731 VHKFVPTZNVKLMK-GFCCVEGCSA-N 380.231 2.879 30 1 GFEF N#Cc1ccc(C(=O)O)c(N(C(=O)C(=O)O)c2cccc3ccc(O)cc23)c1 43021625 LXJXQJDPVBEYEZ-UHFFFAOYSA-N 376.324 2.865 30 1 GFEF C=CCn1c(=O)c(NCc2ccccc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82204884 WQKFWOYEKVJUPF-IBGZPJMESA-N 388.471 2.845 30 1 GFEF CN1/C(=C/C=C2/C=C([N+](=O)[O-])C=CC2=O)C=C(N2CCOCC2)c2ccccc21 377853447 XJKDPBGNHWCZQG-JTSIYALXSA-N 391.427 2.919 30 1 GFEF COc1cccc(-c2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)c1 473197994 BDVUXWNJIVZJIT-IBGZPJMESA-N 377.462 2.604 30 1 GFEF CNCc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCOC 42887357 RDVRHRQZZGSSBR-UHFFFAOYSA-N 377.448 2.916 30 1 GFEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@@]1(CCN(Cc3ccccc3)C1)O2)NO 116483416 TWTUJMUGLFWIIG-FGBWHXJSSA-N 378.428 2.815 30 1 GFEF C[C@H](O)[C@H]1CCc2c3c4c(c(O)c5c(c4n21)C[C@@H](CC(=O)O)O[C@@H]5C)C(=O)C=C3 238759044 AWMWNWIBOOYESP-BBGACYKPSA-N 397.427 2.902 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)CO)cc1 587884198 ICBFFNONDMDZFW-UHFFFAOYSA-N 376.239 2.879 30 1 GFEF COC1=CC(=O)c2cc3c(cc2C1=O)C(=O)[C@]1(O)OC[C@]2(C)CCC[C@]3(C)[C@H]21 2356379700 FYMHBDYBAOKOHD-CMOCDZPBSA-N 382.412 2.575 30 1 GFEF CCCCCCCCCC=CC(=O)N[C@@H]1C[C@]2(O[C@@H]1O)C(=O)C=C[C@H]1O[C@@H]12 2356537470 UDCRDQXRAIZJAO-QANQIFJLSA-N 377.481 2.552 30 1 GFEF O=C1C(=O)N(CCO)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc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c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879292 AWLKPNXGCZDOLQ-GOSISDBHSA-N 391.254 2.788 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(C[C@@H]2CCOC2)c1 587885360 FLXYOHGFUDNOCQ-HNNXBMFYSA-N 392.286 2.937 30 1 GFEF C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@@]1(O)C(C)(C)CCC(=O)[C@]21C 2356559099 XKTJWVAVUXZAPA-OCQMCECASA-N 388.460 2.514 30 1 GFEF CCC#CCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085454 ZFKBJLOQQVFLQR-INIZCTEOSA-N 396.399 2.632 30 1 GFEF COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(C)C[C@@H]34)cc2)cc1 95877175 WJPROCFBRYRJTF-ISJGIBHGSA-N 390.527 2.949 30 1 GFEF NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)Cc2ccccc2)cc1 148647222 KIQVKBWTXHPBQD-ZHACJKMWSA-N 384.379 2.986 30 1 GFEF COc1cc2c(cc1OC)[C@H]1CN/C(=C\C(=O)c3ccccc3F)C(=O)N1CC2 96933924 GZGPNHGDCWRDKU-UWKDKTGGSA-N 396.418 2.639 30 1 GFEF CCOC(=O)c1nn(C(=O)c2ccc(Br)cc2)c(OCC)c1C#N 587875222 BSMMJNLNMNQVTO-UHFFFAOYSA-N 392.209 2.781 30 1 GFEF CCO[P@@](=O)(c1ccc(F)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO 13472487 NQYWUYPYYFALAI-QUGAMOGWSA-N 378.340 2.613 30 1 GFEF O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(C#Cc3ccccc3)s2)C1 1857539391 XBCXOZPOOFYCEI-VUAMGOOSSA-N 381.501 2.772 30 1 GFEF O=C1C2=C(NC(=S)N[C@@H]2c2cccc(OCCCCO)c2)c2ccccc21 101466689 DPIVYZZBFLLVQT-GOSISDBHSA-N 380.469 2.964 30 1 GFEF CN(C)CCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1 101466692 VGDOMTMIELTXQK-GOSISDBHSA-N 379.485 2.753 30 1 GFEF C=C1[C@H]2C[C@H](O)[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](OC(C)=O)C[C@@]3(C2)[C@@]1(C)O 2356534303 KBLKHHSTQYSTLV-FQOQTMPVSA-N 392.536 2.820 30 1 GFEF CCN/C(=N\S(=O)(=O)c1cc(Cl)ccc1Cl)N1C[C@@H](CC)C=N1 72123226 KOMSIQVYOUYWHX-JTQLQIEISA-N 377.297 2.975 30 1 GFEF C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc5c(cc4[C@@]2(O)C3=O)OCO5)O1 14455727 ZHVWUSXXZNSTGY-LYLBAIIYSA-N 394.379 2.519 30 1 GFEF biogenic CCCN=c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1 587887401 MBZKNRMDRDPEIY-UHFFFAOYSA-N 377.275 2.738 30 1 GFEF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccccc1OC(=O)[C@H]2[N+](=O)[O-] 587511776 IPOXLBXQBUCYAQ-TZIWHRDSSA-N 379.368 2.990 30 1 GFEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C=O 587885522 MLGKEHGXBJRYSB-UHFFFAOYSA-N 377.227 2.920 30 1 GFEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H]1CO 1772651003 RMVSNBARBHHBHV-VSKRKVRLSA-N 391.446 2.997 30 1 GFEF COc1cc(O)c(C(C)=O)c(O)c1CC1=C(O)C(C)(C)C(O)=C(C(C)=O)C1=O 155340594 FFPJYKNZMBXSJS-UHFFFAOYSA-N 390.388 2.674 30 1 GFEF CC1=C(OCCN2C(=O)C(=O)c3cc(Br)ccc32)[C@@H](C)SC1=O 71317728 LUSBXDYQYPFNLD-SECBINFHSA-N 396.262 2.931 30 1 GFEF CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(C)=O)[C@@H]2CNC(=O)C2CCCC2)cc1 95871928 QZXGHDBXKNMZIU-DNVJHFABSA-N 396.531 2.820 30 1 GFEF CC(C)NC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95875259 XTERHJHICNBKCV-VABKMULXSA-N 395.547 2.791 30 1 GFEF N#Cc1cc(Br)c2[nH]c([C@@H](N)Cc3cccc(C(N)=O)c3)nc2c1 587260432 XPNXEFCSWNHKIQ-ZDUSSCGKSA-N 384.237 2.538 30 1 GFEF N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4csnn4)C3)C2)c1 4237939 BBJPHRDAWPVMIF-LJQANCHMSA-N 396.476 2.570 30 1 GFEF C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)C[C@H]3O[C@]312 2356470143 PFFUWYWDOKFCQX-YJIREKRISA-N 388.504 2.736 30 1 GFEF C=C1C(=O)C[C@@H]2C(=C)C(=O)O[C@@H]2C=C(COC(=O)[C@@H](C)CC)CC[C@H]1OC 2356569485 MOOAAMZCSPTBDJ-ZLKDORHNSA-N 376.449 2.924 30 1 GFEF COc1ccc(-[n+]2noc(O)c2CNc2nc3ccc(C#N)cc3s2)cc1 98083366 YSHSXQAIRBXDMK-UHFFFAOYSA-O 380.409 2.759 30 1 GFEF N#Cc1ccc2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)[nH]c2c1 587263673 YVJBBCOGZWYDGN-UHFFFAOYSA-N 390.403 2.826 30 1 GFEF C=CCOC(=O)N1CCc2c(c(=O)oc3c(/C=C/C(=O)OCC)c(O)ccc23)C1 169348329 FAIBBTYZEZBWKU-SOFGYWHQSA-N 399.399 2.756 30 1 GFEF COc1ccccc1C(=O)/C=C/c1ccc([C@@H]2N=C(N(C)C)NC(=N)N2)cc1 1857756758 PPWDAQZZFUFFFI-QHSLDKKCSA-N 377.448 2.635 30 1 GFEF COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(C)=O)[C@H](CO)N3)cc1 95666956 SWKYTNKNHJUWOM-VJBMBRPKSA-N 376.456 2.791 30 1 GFEF Cc1ccc(C)c(N2C3=C(C(=O)CCC3)[C@]3(O)C(=O)c4ccccc4[C@]23O)c1 299862005 MIYVCVMSJAHGFY-XZOQPEGZSA-N 375.424 2.903 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NO)s1 587897512 HJLDGBTYKLBSJS-UHFFFAOYSA-N 383.256 2.884 30 1 GFEF CCCN1CCC(c2noc(COc3ccc(CCC(=O)NO)cc3)n2)CC1 1857557548 USFVENJCBMDTFB-UHFFFAOYSA-N 388.468 2.676 30 1 GFEF COc1cccc(OCC(COc2cccc(OC)c2)OS(C)(=O)=O)c1 2178320254 SZQHVBSNURBMJI-UHFFFAOYSA-N 382.434 2.506 30 1 GFEF COC(=O)[C@H](CC(=O)C=Cc1ccc(OC)c(O)c1)Cc1ccc(O)c(O)c1 2356442962 VYFUSTSYPVYFTB-HNNXBMFYSA-N 386.400 2.816 30 1 GFEF CO[C@@H]1[C@H](OC(=O)c2ccccc2)C=C[C@@H]2O[C@@]21COC(=O)c1ccccc1 2356554090 KLNVBHGVSMXWOX-MOXWOTFGSA-N 380.396 2.791 30 1 GFEF Cc1coc2c(C)c3oc(=O)c(CC(=O)N=C4N=c5ccccc5=N4)c(C)c3cc12 2356637753 CZBJXILSKNDVOA-UHFFFAOYSA-N 399.406 2.843 30 1 GFEF CC1=CC(=O)[C@]2(C(C)C)C(=O)C3=C([C@H](O)[C@H]4OC(=O)[C@@]35CCCC(C)(C)[C@@H]45)[C@H]12 257443173 IEPYKUBVROCHOQ-BBKXWQACSA-N 384.472 2.766 30 1 GFEF endogenous,in-man C=C(C(=O)/C=C/[C@](C)(O)COC(C)=O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299852653 VTYAVRSWNWGQOP-ZXPWNLMJSA-N 376.493 2.661 30 1 GFEF COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c(=O)nc1O 587912566 KUFPZTTYALHXCR-UHFFFAOYSA-N 376.796 2.794 30 1 GFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC2(CC1)OCCO2 204980401 JOUIMYBPYVMZJE-UHFFFAOYSA-N 399.426 2.791 30 1 GFEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)[C@H]3CCNC3=O)cc2)cc1 113410877 DONRUADHQWMIHD-VGSWGCGISA-N 390.483 2.668 30 1 GFEF CCO[P@](=O)(c1ccccc1F)N1Cc2ccccc2C[C@@H]1C(=O)NO 28008603 PIHNCDLSZQOOPU-AKJBCIBTSA-N 378.340 2.613 30 1 GFEF CC(=O)OC1=C(c2ccc(O)cc2)C(=O)c2oc3cc(O)c(O)cc3c2C1=O 13416293 QGYDTVINDHQGOI-UHFFFAOYSA-N 380.308 2.903 30 1 GFEF biogenic O=C1Nc2cc(Cl)ccc2/C1=N/NC(=S)N1CCN(c2ccccc2)CC1 96908829 XIVALWAGMCAHQY-UHFFFAOYSA-N 399.907 2.693 30 1 GFEF C#CCN(C(=O)C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1)C1CCCCC1 13596789 MIPGUKIVTFDFRL-RUCTVCJSSA-N 393.531 2.685 30 3 GFEF C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ncc([N+](=O)[O-])n1C 1857656804 XQVRSYIQMZOWJN-DYZYQPBXSA-N 390.399 2.876 30 1 GFEF CC[C@@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCc1ccc(Cl)cc1Cl 95542271 CVQDOSPJHKPBQQ-YVLXSGLVSA-N 378.369 2.871 30 1 GFEF COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ccncc13)C2=O 95558751 LBKHGMSDKVXRDB-JMIUGGIZSA-N 390.443 2.593 30 1 GFEF CCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1 95871465 YXBPRFQCFDNKFM-PQNGQFLHSA-N 394.515 2.526 30 1 GFEF C=C1[C@@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@H]4[C@]5([C@H]1N(CC)[C@@H]1O[C@@H]5CC[C@]41C)[C@@H]3C[C@@H]2O 169363940 ZHCWRURMFHHTTG-QJSKPGEESA-N 399.531 2.727 30 1 GFEF CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C#N)cc2)nc2nccn12 299862864 KEJWKRVOIZVWTH-UHFFFAOYSA-N 384.403 2.843 30 1 GFEF CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@H](CC[C@]34O[C@@H]3C3=C(C)C(=O)O[C@H]3C[C@@H]42)C1(C)C 2356735454 ALMOXQTUVRCETM-YPTIWTJUSA-N 390.476 2.525 30 1 GFEF COC1=C(OC)[C@H]2OC(c3ccc(OC)c(OC)c3)=CC(=O)[C@@H]2C(O)=C1OC 2356352016 KTKSCQYCVKKLIP-WBVHZDCISA-N 390.388 2.563 30 1 GFEF C=CCC1=C[C@]2(OC)[C@@H](O)[C@H](C1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 2356746336 OXBOQKXJZRJDAW-HXNQRHKUSA-N 388.460 2.893 30 1 GFEF CCN(CC)OC(=O)Cn1c(Cn2nc3ccccc3n2)nc2ccccc21 33815343 ASTFLXYVWLVZPR-UHFFFAOYSA-N 378.436 2.629 30 1 GFEF N#Cc1ccc(OCCCOc2ccc(/C=C3\C(=O)NC(=O)N=C3O)cc2)cc1 40972972 IHSAMUGIKFIWFU-UHFFFAOYSA-N 391.383 2.996 30 1 GFEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)[C@@H]3CNC(=O)C3)cc2)cc1 143020106 XDPRQCAEGHYZRA-UTKZUKDTSA-N 390.483 2.668 30 1 GFEF C=C1C[C@@H](OC(C)=O)C=C(C)CC[C@@H]2/C(=C\[C@H](O)C=C(C)C)C(=O)O[C@H](O)[C@@H]12 299811593 IIRCOZLSZWDRSU-SWWPQLBNSA-N 390.476 2.966 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c(=O)cnc2c1 587886495 ILBIGSJSXFMIFD-UHFFFAOYSA-N 386.238 2.940 30 1 GFEF N#Cc1nc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c2nc1C#N 586914355 DBYXKCWWAZRILL-UHFFFAOYSA-N 382.339 2.865 30 1 GFEF Cc1sc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)c(/C=N/N=C(N)N)n2c1C 5891586 CWVQXDDCNNKJMV-KPSZGOFPSA-N 391.844 2.849 30 1 GFEF Cc1c(C(=O)/C=C(\O)C(=O)N[C@H](C)C(=O)O)oc2ccc(Br)cc12 1857549266 BCTOCJPAUOSRNZ-VNUQYUTRSA-N 396.193 2.718 30 1 GFEF CC(C)(CO)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 28701854 AMIZSFRPEJZLFK-OAHLLOKOSA-N 382.505 2.660 30 1 GFEF CCCCCCCCCCC1=CC2=CN(COC(CO)CO)C(=O)N[C@H]2O1 43589877 PIADIDBWXDISGK-IBGZPJMESA-N 382.501 2.994 30 1 GFEF NC(N)=N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 58783788 ZUJGRNFNMBKBFI-UFFVCSGVSA-N 383.253 2.909 30 1 GFEF C#CCN1C(=O)[C@]2(C3=C(C(=O)c4ccccc4C3=O)[C@@H]3CCCN32)c2ccccc21 73295226 IGGCWCXLHMSCSX-UQBPGWFLSA-N 394.430 2.716 30 1 GFEF O=C1CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=S)N1 73351237 GKEUYQGSCFJUCA-UHFFFAOYSA-N 376.244 2.952 30 1 GFEF CCC#CCOC(=O)CNC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82089326 MIHQGCHWVMJZJK-UHFFFAOYSA-N 388.445 2.514 30 1 GFEF CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1[C@@H](O)CC[C@]21CO1 95912431 ZOXZWJYXOYGDGC-BPMWXVLLSA-N 392.492 2.709 30 1 GFEF biogenic,in-vitro CCCCCCCCCCC[S@@](=O)CC(P(=O)(O)O)P(=O)(O)O 1857600809 YEMCJZMPFKKSAK-HSZRJFAPSA-N 392.391 2.947 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@@H]3C[C@H](OC[C@@H](C)CC)[C@@H]12 2356579419 BPVCNQNOCXFHEB-JPQJOHMVSA-N 378.465 2.955 30 1 GFEF N#Cc1ccnc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)[C@H](CO)N2)c1 40423723 MEYYAEMUCGROAL-FQEVSTJZSA-N 390.393 2.886 30 1 GFEF N#Cc1c[nH]c(C(=O)Nc2ccc(C3CNC(=O)NC3)cc2C2=CCCCC2)n1 53294373 ZQYZMMAMCNNEQG-UHFFFAOYSA-N 390.447 2.887 30 1 GFEF CN1[C@H]2CC[C@@H]1[C@@H](N(CCS)CCNCCS)[C@@H](c1ccccc1)C2 84757896 WJGBXUUXVIPLPZ-NMLBUPMWSA-N 379.639 2.757 30 1 GFEF in-man C=CCC1=C[C@]2(OC)C(=O)[C@@H]([C@@H]1O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 101299620 NWXSUVZITFIXOL-YMQHYRBASA-N 388.460 2.893 30 1 GFEF CCC[C@H]1C(=O)[C@H]2CC[C@@]3(C)C[C@H](C)[C@H](O3)[C@H](O)/C=C(\C)C(=O)C[C@H]1OC2=O 238786989 OCWVRBPZJAHHBB-NTHODIEDSA-N 392.492 2.757 30 1 GFEF N#Cc1ccc(N2CCNCC2)cc1CN1CCN(c2ccc(Cl)cc2)CC1 1911585083 ZLNGGYXXTNPHSX-UHFFFAOYSA-N 395.938 2.943 30 1 GFEF C=CCN1C(=O)[C@@H](CC(=O)NCCC(C)C)[C@]2(C(=O)OC)CCCCC=C12 203469229 UBQTWEYAEMYYIQ-IIBYNOLFSA-N 376.497 2.801 30 3 GFEF CC(C=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O)=C[C@@H](CO)[C@@H](C)O 2356720430 ZYUMDIZFBOZASO-HIFRSBDPSA-N 385.416 2.540 30 1 GFEF C=CCC1=C[C@@]2(OC)[C@H](C)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C1=O)[C@H]2O 2356746339 OXBOQKXJZRJDAW-VUCKONGNSA-N 388.460 2.893 30 1 GFEF CCCC[C@@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC#C/C=C/CC(=O)OC 26144663 YTWRIZNJCJFTDG-BPFZIUTISA-N 376.493 2.953 30 1 GFEF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(C#N)cc2[nH]1 587127835 GNWSUHHCHYXSPG-UHFFFAOYSA-N 386.337 2.859 30 1 GFEF CO[C@H](c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)NO)n1 35050409 CVUJZHFMFWXSGZ-QGZVFWFLSA-N 377.466 2.664 30 1 GFEF Cc1onc2c1C[C@]1(CC2)Cc2ccc(C#CC3CC3)cc2[C@]12N=C(N)N(C)O2 201239498 RLWNMSACIVRSFE-XZOQPEGZSA-N 388.471 2.820 30 1 GFEF C=CCN1C(=O)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C 28393756 KBISKZWUDFPADJ-UHFFFAOYSA-N 395.200 2.896 30 1 GFEF C=C1[C@@H](OC(=O)C(C)(C)[C@@H](C)O)C[C@@H]2C[C@H]1[C@]21CO[C@@]2(C[C@H](C)C(=O)O2)C1 38934072 ZRQVIGLTTXPLCI-UJGDKKGASA-N 378.465 2.587 30 1 GFEF C=C(C)[C@@H](O)Cc1c(OC)cc(O)c2c(=O)c3ccc(O)c(OC)c3n(C)c12 14679125 XPXLXTVQCLZAIS-AWEZNQCLSA-N 385.416 2.600 30 1 GFEF biogenic Cc1ccc(/C=N/Nc2ncc3c(n2)n(C2CCCC2)c(=O)c(=O)n3C)cc1C 1911570620 PKQWBOCEHGZRGQ-FOKLQQMPSA-N 392.463 2.668 30 1 GFEF CN(CCCCCCC(=O)NO)C(=O)c1ccc([C@@](C)(O)c2ccccn2)cc1 146898454 BGQUQHZPYSVQCY-JOCHJYFZSA-N 399.491 2.865 30 1 GFEF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(=O)O 261497205 MSUMOHDXPKCNSB-PFJVNDLRSA-N 376.493 2.941 30 1 GFEF endogenous,in-man COc1cccc(N(Cc2cn(CC#N)nn2)C2=CC(=O)c3ccccc3C2=O)c1 299828343 UQLXAVXWPCWROP-UHFFFAOYSA-N 399.410 2.780 30 1 GFEF COC1=C(OC)[C@@]2(C=CC1=O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587814038 XOMMXIOGHQBXKV-XYZCENFISA-N 382.229 2.961 30 1 GFEF C=CCN(Cc1cn(C)nc1-c1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 13596607 ADPHJKOVHBPFQN-QGZVFWFLSA-N 379.913 2.916 30 3 GFEF Cc1cc(C#N)ccc1-c1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1 169708134 PPVPIHJWLUWOSO-HXUWFJFHSA-N 386.473 2.775 30 1 GFEF C=CCN1CCC(c2noc(COc3ccc(/C=C/C(=O)NO)cc3)n2)CC1 1857563551 QPKXBTYHYDNVJF-VMPITWQZSA-N 384.436 2.533 30 1 GFEF CC(C)CC(=O)O[C@H](/C=C/C(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 33832311 YEXHSSJAIYSMOW-KXPUMZMLSA-N 388.416 2.688 30 1 GFEF biogenic,in-vitro Cc1ccc(/C(=N/O)NCCN2CCOCC2)c(Oc2ccc(F)c(F)c2)n1 72184973 ZYROROQQWXMFGI-UHFFFAOYSA-N 392.406 2.518 30 1 GFEF CCN/C(=N\S(=O)(=O)c1cc(O)cc(Cl)c1)N1CC2(C=N1)CCCC2 141803613 WCSSZEWVWBHIEJ-UHFFFAOYSA-N 384.889 2.562 30 1 GFEF O=C(C1CC1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO 95873289 LJYPVIQWWVJHAC-XPWALMASSA-N 378.516 2.609 30 1 GFEF CCOC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 95560938 KBCYHNNFEYIPGS-UHFFFAOYSA-N 395.467 2.709 30 1 GFEF CC1(C)N(O)c2ccc(COc3ccc(/C=N/NC(N)=S)cc3)cc2[N+]1=O 377407359 LBUUSLJRMOULQV-KEBDBYFISA-O 386.457 2.788 30 1 GFEF N#Cc1cccnc1NCc1cccc(-c2nc3c(O)nc(S)nc3[nH]2)c1 587230334 SFJDVUSXMFYGNY-UHFFFAOYSA-N 375.417 2.893 30 1 GFEF C=C(CN(C)C)c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587190136 GVKBXCJWCRVRRW-UHFFFAOYSA-N 386.477 2.947 30 1 GFEF CC1CCN(c2nnnc3c2sc2nc(N4CCOCC4)c(C#N)cc23)CC1 12352437 ULHJCWHYDYUPAN-UHFFFAOYSA-N 395.492 2.579 30 1 GFEF CC(=O)c1sc(N=C2NC(=O)/C(=C3/C(=O)N(C)c4ccccc43)S2)nc1C 1857585659 XYYUFLHTIZPEJQ-OWBHPGMISA-N 398.469 2.892 30 1 GFEF N#Cc1ccc(-c2ccnc3ccc(-c4cncc(S(N)(=O)=O)c4)nc23)cc1 1857638704 SCDUPBLWIBTTFI-UHFFFAOYSA-N 387.424 2.878 30 1 GFEF COC(=O)C1=C[C@@H]2C3=C(CC[C@@]2(O)C(C)C)C(=O)CC[C@@](C)(O3)C(=O)CC1 2356790726 FXFJOVYKAZVEJS-IPHXSNPTSA-N 376.449 2.638 30 1 GFEF O=C(CCCCCN1C(=O)c2ccccc2S(=O)(=O)c2ccccc21)NO 36475277 RJAYGVNEJDTCPZ-UHFFFAOYSA-N 388.445 2.545 30 1 GFEF C=CCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H](C)CN2 82212334 NVMIDIRWWMJFLO-AWEZNQCLSA-N 390.443 2.713 30 1 GFEF CC(C)CC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1 95556592 MJBPCBPWTRZBTO-UHFFFAOYSA-N 398.429 2.871 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc(C(=O)O)c1F 587893903 JJYFKEZRWMYTTK-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(F)c(S(C)(=O)=O)c1 587915422 OFZBEQIVPZDNGL-UHFFFAOYSA-N 382.796 2.989 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)C[C@@]1(C)O[C@@H]1C)/C(C)=C\CC[C@@]1(C)O[C@H]21 169300743 WQJHDMOHRMVSTC-SWMUNDQASA-N 376.449 2.851 30 1 GFEF O=C(COc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1)N[C@H]1CCOC1=O 1857566765 JTNPMPVMLKOFAO-IZHJOOQXSA-N 383.375 2.532 30 1 GFEF C=CCNC(=O)[C@@H](N(CC=C)C(=O)c1cccnc1)C(Cl)(Cl)Cl 28953203 VUWLOAZPSIAARM-GFCCVEGCSA-N 376.671 2.751 30 1 GFEF Cc1ccc(S(=O)(=O)/N=C(\O)[C@]2(C)CCN2C(=O)CC2CCCC2)nc1 61926901 WYBCTAHDFZTNRS-SFHVURJKSA-N 379.482 2.607 30 3 GFEF O=C(CCC1=CCCN(Cc2ccc(NC(=O)c3ccccc3)cc2)C1=O)NO 28955346 KGSJQUCKNSGFEP-UHFFFAOYSA-N 393.443 2.883 30 1 GFEF C=CCNc1ccc(-c2ccc(N3C[C@@H](CNC(C)=O)OC3=O)cc2)ccc1=O 25964221 PJHKRWSGGZHJAJ-LJQANCHMSA-N 393.443 2.773 30 1 GFEF N#C[C@H](Cc1ccc(-c2ccc3cncnc3c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 221947414 PQXYDDPTXAXROC-SQMWVJLWSA-N 397.482 2.988 30 1 GFEF C/C=C/C(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1 222090650 SVNDMEGOQGDEGH-QHHAFSJGSA-N 392.463 2.533 30 1 GFEF C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)CO 299851812 KCYKVBCVFBSOKZ-RWPPGCTJSA-N 396.439 2.728 30 1 GFEF N#Cc1nc2nc([C@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2nc1C#N 587225871 YSPQPSMPAWXLMR-QGZVFWFLSA-N 379.383 2.616 30 1 GFEF C=C1[C@H]2C[C@H](O)[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](OC(C)=O)C[C@@]3(C2)[C@]1(C)O 2356534306 KBLKHHSTQYSTLV-JXUFODGSSA-N 392.536 2.820 30 1 GFEF C=C1C[C@@H]2CN3C[C@H](C)[C@H]4C[C@H]3[C@@]2(C)C2=C(C4=O)C(C(=O)OC)=C3CCOC1=C32 2356830107 JEJFFOQDPFLEJE-OACAKFBOSA-N 393.483 2.946 30 1 GFEF Cc1ccc(/C(=N/O)NC[C@@H]2CCCO2)c(OCc2ccc3c(c2)OCO3)n1 72102409 BUKJZGDKFJVYFJ-HNNXBMFYSA-N 385.420 2.602 30 1 GFEF CC(C)C[C@H](NC(=O)OCc1ccc(OC(F)(F)F)cc1)C(=O)NCC#N 82065056 BPLOELAYFPQALS-AWEZNQCLSA-N 387.358 2.866 30 1 GFEF N#CCCOc1ccc([C@@H](O)[C@@H]2CO[C@H](c3c[nH]c4ccccc34)C(=O)N2)cc1 147384651 WXDKZWMYJIFURW-PWRODBHTSA-N 391.427 2.750 30 1 GFEF CC1=CC(=O)[C@]2(C)C(=O)C3=C(O)C(=O)C4=C(Oc5cc(C)cc(O)c5O4)[C@]3(C)[C@H]12 96085320 BDVPUNXXZLFREO-COPCDDAFSA-N 394.379 2.819 30 1 GFEF in-vitro NC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O 587883077 VLZIKIPDCNDNRN-UHFFFAOYSA-N 377.227 2.508 30 1 GFEF CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)[C@@H]2c2ccncc2)c1 103990259 QGPVJQXCPIISRK-LYHOESIGSA-N 382.416 2.548 30 3 GFEF C[C@@](O)(CSc1ncccn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28090200 LXSQRMKKTBQSTI-OAHLLOKOSA-N 382.367 2.849 30 1 GFEF CC(C)CCc1c(OCCCCCC(=O)NO)ccc(CCC(=O)NO)c1O 72179450 DNQITENBLTVZHW-UHFFFAOYSA-N 396.484 2.863 30 1 GFEF N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2c(n1)N(CCCO)CN2 40957428 AILAXQOYOJVPKP-UHFFFAOYSA-N 379.251 2.839 30 1 GFEF COc1cc(OC)c(C(=O)C#Cc2cc(OC)c(OC)c(OC)c2)c(O)c1C 1857763661 YQHXKQYVYJIFGP-UHFFFAOYSA-N 386.400 2.978 30 1 GFEF CC(C)(C)c1ccc(S(=O)(=O)N2CCC(N=c3ccc(C#N)c[nH]3)CC2)cc1 1857768810 KELNVYZHKZLNGQ-UHFFFAOYSA-N 398.532 2.938 30 1 GFEF C=CCOC(=O)[C@@]1([C@H](NC(=O)OC)c2ccccc2)C(=O)Cc2ccccc21 8689939 MIFCSMGJIIDYGK-DENIHFKCSA-N 379.412 2.876 30 1 GFEF CCCCC[C@H](O)c1c(C/C=C/CO)cc2c(c1OC)C(=O)C=C(NC)C2=O 102254101 DGYMCCFPZVOTDA-OZSKJFCKSA-N 387.476 2.882 30 1 GFEF CCOC(=O)N1CCC[C@]2(CC1)CC(=O)c1cc(/C=C/C(=O)NO)ccc1O2 116484818 DOBANYWQYCYLKA-CYXJOQHWSA-N 388.420 2.552 30 1 GFEF CC[C@]12CC(OC(C)=O)=C3Nc4cc(OC)ccc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endogenous,in-man C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]2C[C@@H](O)[C@H]1[C@H]3OC(C)(C)O4 2356643083 GOYFWJSFOLAGQI-NOPRSAIESA-N 390.520 2.836 30 1 GFEF Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1cccc(/C=C/C(=O)NO)c1 299830804 PDNOQCXGBAEPEF-MDZDMXLPSA-N 399.472 2.516 30 1 GFEF C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2cccc(F)c2)cc1OC 29126602 NYVFIGZFVRYWPS-QFIPXVFZSA-N 395.430 2.896 30 1 GFEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)[C@H](C)CC)[C@@H](O)C1 2356515425 OJPQWOFYUTUPFG-PKQISHPWSA-N 380.481 2.940 30 1 GFEF CC[C@H](C)C(=O)O[C@H](C=CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356601349 TUMGOWVNVIUJQW-MEDUHNTESA-N 388.416 2.688 30 1 GFEF CC(=O)O[C@H]1C(=O)C2=C3OC(=O)C4=C3[C@@](C)(CC[C@@H]4O)CC[C@]2(C)[C@H]1C(C)C 135913779 QCQNZSFRYFQBAE-WTBATMJQSA-N 388.460 2.842 30 1 GFEF COCC(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(C#N)c4)cc3[C@@H]21 95877753 ZTZUKMJFVHEPTC-PIPMEXSNSA-N 377.444 2.548 30 1 GFEF C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O 95099179 GBUOICISJGZDNG-XDCWJTEKSA-N 398.521 2.886 30 1 GFEF biogenic,in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(C(=O)O)ccc1F 587893975 MQLRXEKILKANBE-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(C(=O)O)n1 587893821 FVPYTOGAVYSNDI-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF C[C@@]1(c2cn(CC(=O)O)nn2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963197326 SNNHZSHPRZGYPM-KNQAVFIVSA-N 387.443 2.749 30 1 GFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OCc3cncs3)nc2)cc1 169706401 AMCONHPJOBFMBS-HNNXBMFYSA-N 392.484 2.979 30 1 GFEF CC(=O)/C(=C\c1ccccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 1857602824 JJUIDVDVQGZFGE-XNTDXEJSSA-N 378.837 2.599 30 1 GFEF N#Cc1ccc(C(=O)NC(=O)Nc2cccc([C@H]3CN4CCSC4=N3)c2)cc1 29393486 MAHQICFFOSFAMU-QGZVFWFLSA-N 391.456 2.980 30 1 GFEF C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](O)[C@@H]([C@@H](O)[C@H]12)C3(C)C 33834053 ADIAYVKSTVCWEQ-YIJNTCITSA-N 378.509 2.740 30 1 GFEF biogenic,in-vitro CO/N=C(/C(=O)OC)c1ccccc1CSc1nc2nc(C)cc(C)n2n1 35328904 MCISOWKPCQZINR-PXLXIMEGSA-N 385.449 2.557 30 1 GFEF CCCCCCCC[C@H](O)[C@H](CO)NC(=O)Cc1ccc(OC)c(OC)c1 44069796 ZVZNJAYYQBKFTQ-ROUUACIJSA-N 381.513 2.835 30 1 GFEF CC(=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 253977318 FAOZLTXFLGPHNG-UVRIHCBISA-N 376.468 2.923 30 1 GFEF C=CCNS(=O)(=O)c1cccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1 587408744 IJVYVJMVRPHANP-HXUWFJFHSA-N 386.473 2.922 30 1 GFEF CCOC(=O)c1nn(C(=O)c2ccccc2Br)c(OCC)c1C#N 587876872 VQWLCFAAUNWDSC-UHFFFAOYSA-N 392.209 2.781 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C[C@@H](CO)O2 587884857 SQZJKTWHBAMOOF-KRWDZBQOSA-N 390.266 3.000 30 1 GFEF CO[C@H]1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 653852898 DLBFXZAEMBXDEC-ZGUWOUCSSA-N 394.836 2.531 30 1 GFEF CC1=C(C[C@H](O)CC/C=C/C=C/[C@@H](C)[C@@H](O)/C(C)=C/[C@@H](C)O)O[C@](C)(O)C1=O 1857630090 OSTSTDBIOSFKKP-HYMRNVQPSA-N 394.508 2.536 30 1 GFEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@@H](O)CC(=O)O 2356285083 MSUMOHDXPKCNSB-HQQWHSKDSA-N 376.493 2.941 30 1 GFEF CC1=CC(=O)c2c(O)c3c4c5c(cc(O)c1c25)[C@@](C)(O)C(O)=C4C(=O)C=C3O 2356343745 UVVUEROGUMUFFQ-OAQYLSRUSA-N 378.336 2.822 30 1 GFEF COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C2=CO1 8860684 ZRVYBMPHJCOKOU-NRFANRHFSA-N 388.416 2.698 30 3 GFEF O=C1C=C/C(=C\Nn2c(COc3ccccc3)nc3ccccc3c2=O)C(O)=C1 13125681 YSBPIQKBKQUFBT-FYWRMAATSA-N 387.395 2.984 30 3 GFEF COc1ccc([C@@](O)(C(=O)OCC#CCN2C[C@H]3C[C@@H]3C2)C2CCCC2)cc1 101022907 FVUJGTUMLXJKBD-PMAPCBKXSA-N 383.488 2.571 30 1 GFEF C=C1C(=O)O[C@H]2C[C@]3(COC(C)=O)CC[C@@]4(C)C[C@H]5O[C@@]5(C)CC[C@@H]4[C@H]3[C@@]12O 238750164 KWBZKVWIQLLGFY-BYOSRVBTSA-N 390.476 2.526 30 1 GFEF CC=C(C)C(=O)O[C@H](C1=C(C)C(=O)O[C@@H]1O)[C@]1(C)C(=CO)C(=O)CC[C@@H]1C 2356436099 ALMSNDPMCKOJEK-NDMJGPQHSA-N 378.421 2.503 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)C[C@](C)(O)CC)C(C)=CCC[C@]1(C)O[C@H]21 2356423094 NXPRFOOHJTWPQI-NVXKLDSZSA-N 378.465 2.835 30 1 GFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NCc3ccncc3)nc2)cc1 113411897 HJFGBYRWSMKHJU-KRWDZBQOSA-N 385.471 2.951 30 1 GFEF CC[C@@H](C=CC=CC=CC(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O)CO 2356619101 TVSMLVYMTMBUHC-MAUKXSAKSA-N 383.444 2.501 30 1 GFEF CC1(C)CC(=O)Nc2cc(C(=O)NCc3cccc(/C=C/C(=O)NO)c3)ccc21 299840700 YUJJSTIYIKERDG-RMKNXTFCSA-N 393.443 2.755 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(NCCO)c1 587888553 NXKSFDSRGUWERJ-UHFFFAOYSA-N 378.259 2.503 30 1 GFEF COc1ccc(Oc2ccc(S(=O)(=O)[C@@H]3CCCN(O)C3=O)cc2)cc1 29129907 RWHRRAZIYVBNOY-QGZVFWFLSA-N 377.418 2.641 30 1 GFEF NC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Cl 587886018 YWIKTANSLHWQTH-UHFFFAOYSA-N 396.661 2.851 30 1 GFEF CC(=O)O[C@@H]1C[C@H](O)C(C)(C)[C@@H]2CC[C@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@@H]4[C@@]21C 2356340601 SXAXJWWFFVVXHY-XCOZTNBCSA-N 390.476 2.525 30 1 GFEF CC[C@H](O)[C@H](C)C=CC=CC(=O)[C@H](C)C[C@H](C)C(=O)[C@@H](C)[C@H](O)CC(=O)O 2356586578 GGFTVZWFTCNLDF-YNNDZGMISA-N 382.497 2.778 30 1 GFEF CCN(CCNC(=O)[C@@H]1C=C(OC)C(=O)C[C@H](c2ccccc2)[C@@H]1C)C(C)=O 102877387 QKFJFLYVTQLJGA-ZYSHUDEJSA-N 386.492 2.510 30 1 GFEF N#Cc1ccc(Cc2c(N3CCC(c4ccccc4)CC3)[nH]c(=O)[nH]c2=O)cc1 28708012 JJOARETWHNJGQM-UHFFFAOYSA-N 386.455 2.910 30 1 GFEF COc1ccc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2C[C@@H](C)O)c(OC)c1 100446626 JESCEECOCKOKAU-HJFUVDLGSA-N 397.427 2.506 30 3 GFEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@]1(CCN(CCc3ccccc3)C1)O2)NO 116483615 XVUVRYUDMFGFHP-WCYCAPIHSA-N 392.455 2.858 30 1 GFEF CC(C)(C)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O 143091061 XUUMONIOFNJCFP-GOSISDBHSA-N 394.471 2.658 30 1 GFEF COC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(OC)=CC1=O 587810576 LFKQZGOBQVKIGG-HUTHGQBESA-N 382.229 2.961 30 1 GFEF Cn1nc2nccc(N)c2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890240 WXTPAHGSYPLWAF-UHFFFAOYSA-N 388.258 2.568 30 1 GFEF N#Cc1ccc(N2CCNC[C@@H]2c2ccccc2)nc1-n1c(O)nc2ncccc21 1772588212 XLTZWPUALABMJN-GOSISDBHSA-N 397.442 2.544 30 1 GFEF S=C(/N=C1/NC[C@@H](CN2CCN(c3ccccc3)CC2)O1)Nc1ccccc1 5581453 PXKDGDIVNXNKHC-IBGZPJMESA-N 395.532 2.550 30 1 GFEF COc1ccc(C#C[C@@](C)(O)c2nccs2)cc1-n1ccc2c[nH]c(=N)nc21 1857589399 JGLWFMKRJKTWCS-HXUWFJFHSA-N 391.456 2.557 30 1 GFEF C=C1[C@@H]2C[C@@H]3[C@](C(=O)C[C@@H]4[C@](C)(COC(C)=O)CCC[C@@]34C)([C@H](O)C2)[C@@H]1O 102781190 BYVWPVXIWCZURJ-QHUDLSBWSA-N 376.493 2.639 30 1 GFEF O=C(NO)c1ccc(N2C[C@@H]3CN(Cc4ccc5ccccc5c4)C[C@@H]3C2)nc1 64539073 DANQOBBFZRKLFG-OYRHEFFESA-N 388.471 2.922 30 1 GFEF COC(=O)c1cc(N=C2NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)ccc1O 653735501 XNFQTHQCUSGQRD-NVNXTCNLSA-N 399.384 2.979 30 1 GFEF COc1cc(/C=C/C(=O)N2CCC=C(C#CC3CC3)C2=O)cc(OC)c1OC 206742257 QJMFPDBBSFMUCX-PKNBQFBNSA-N 381.428 2.824 30 1 GFEF CCCCCCCCCCC[S@](=O)CC(P(=O)(O)O)P(=O)(O)O 1857600810 YEMCJZMPFKKSAK-QHCPKHFHSA-N 392.391 2.947 30 1 GFEF O=C(C1CC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 95873284 LJYPVIQWWVJHAC-DNVJHFABSA-N 378.516 2.609 30 1 GFEF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1C#N)[C@@H](C2)C3=O 587435076 DARBJSUIEJUDTA-VWVPQACVSA-N 384.432 2.962 30 1 GFEF C[C@H](NC(=O)[C@H](CC(=O)[C@@H](S)Cc1ccccc1)Cc1ccccc1)C(=O)O 1772601768 XDSJNASITJRLKQ-QSFXBCCZSA-N 399.512 2.935 30 1 GFEF O=C1C=CC(Br)=C/C1=C\C=C1/Nc2ccccc2C(=O)N1CCO 13119186 QKSGQAQPMJOQPL-IQMUHJGOSA-N 387.233 2.732 30 3 GFEF CC[C@H](/C=C(C)\C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O)CO 238751287 KNCOLUWVPOLUEQ-OWYNWRLBSA-N 385.416 2.868 30 1 GFEF N#Cc1cc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2cc1C(F)(F)F 586931002 YRCCIALVNGBXOM-UHFFFAOYSA-N 380.351 2.909 30 1 GFEF CONC(=O)c1ccc(C)c(Nc2nc(N)nc(N(C)CC(C)(C)C)c2C#N)c1 13674002 MXMWXOMNFWLHHQ-UHFFFAOYSA-N 397.483 2.756 30 1 GFEF CC(=O)NCc1ccc(-c2csc(/N=C(\N)NCCNc3ccccc3)n2)o1 26731557 HRUPCNBSNMZCNL-UHFFFAOYSA-N 398.492 2.687 30 1 GFEF COc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1ccccc1 66252034 ZTUZNTGLBQIDLC-UHFFFAOYSA-N 398.466 2.847 30 1 GFEF COc1cc(C(N)=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878597 LSULGCAHJQJMGO-UHFFFAOYSA-N 391.254 2.811 30 1 GFEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)[C@H](OC(C)=O)CC[C@](C)(C(=O)O)[C@@H]1C[C@H]3O 2356521479 ZTVNRCQJNOFPGA-CRYJFFDQSA-N 390.476 2.732 30 1 GFEF C/C(=N\N=C1\N=C2N=c3ccccc3=N[C@@H]2S1)c1nc(-c2ccccc2)[nH]c1C 71418522 BECQWTSXACRHBE-ZNQPLXEFSA-N 399.483 2.890 30 1 GFEF CN(C)C(=O)c1ccc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)nc1 1911573832 CFHPNFDEUWSEIR-OAQYLSRUSA-N 390.447 2.579 30 1 GFEF CCOC(=O)c1n[nH]cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880451 MIWRTEKGRFFFIT-UHFFFAOYSA-N 380.231 2.604 30 1 GFEF COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nccc(C)c2c1 1857628300 PXUBYCVDCQSMFL-UHFFFAOYSA-N 376.413 2.671 30 1 GFEF C=C1C(=O)[C@@]23[C@H]4C[C@H](O)[C@@H]1[C@H]2OC(C)(C)O[C@@H]3C[C@@H]1[C@@](C)(CO)CCC[C@]14C 71329460 NYYKPEAGMPVUFT-MQQXNQCSSA-N 390.520 2.838 30 1 GFEF COC(=O)[C@H](Cc1ccc(C#Cc2cc(Cl)ccc2OC)cc1)NC(C)=O 587905787 HYNQYJNXESUWFZ-IBGZPJMESA-N 385.847 2.969 30 1 GFEF C=C1CC[C@H](OC(=O)C=C[C@H](O)[C@H](C)O)[C@H](OC)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C 2356489870 NCKMLMSPPSWVIH-STPLJEHOSA-N 394.508 2.691 30 1 GFEF C=C1C[C@@H](OC(C)=O)[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12 199863330 KHBRZWLHWDFQCY-HPKOAIBISA-N 390.476 2.858 30 1 GFEF NC(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884587 OCNVAWIVDZISQP-UHFFFAOYSA-N 375.255 2.732 30 1 GFEF Cc1ccnc2c1CCN[C@@H]2c1cc(B2OC(C)(C)C(C)(C)O2)ccc1[N+](=O)[O-] 963075092 ZMHPFDWSWATYJA-LJQANCHMSA-N 395.268 2.833 30 1 GFEF COC(=O)/N=C1\N[C@@H](c2cc(Br)ccc2Br)CN1C 27709006 LPXLJOJMFZMMDY-SNVBAGLBSA-N 391.063 2.910 30 1 GFEF C=C(COC(=O)CC(C)C)[C@@H](O)[C@H](OC)c1c(OC)ccc2ccc(=O)oc12 37539114 HLFPSWFPQUPSTQ-TZIWHRDSSA-N 390.432 2.996 30 1 GFEF biogenic CCCCCCCCC#Cc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1 43511347 GJUICISFOWLPAP-IPMKNSEASA-N 388.464 2.732 30 1 GFEF Cc1noc([C@@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)n1 224853932 YSXZVUXTUVKHPF-INIZCTEOSA-N 387.403 2.766 30 1 GFEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCC3)cc2)nc1C 1857596504 RDVMZGPFIHEJNA-BUVRLJJBSA-N 380.521 2.773 30 1 GFEF Cc1ccc(C=NN2CC(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 2356417698 IYYAMZWCLPIIAO-QHCPKHFHSA-N 386.455 2.953 30 1 GFEF Cc1ccc(S(=O)(=O)/N=C2\NC(=O)[C@@H](CCCc3ccccn3)S2)cc1 28888870 WWHSZKLEAPOMBN-MRXNPFEDSA-N 389.502 2.689 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(COC(=O)Cc2ccc(O)cc2)=CC[C@H]1O 238781911 UZSZJVBDBUTLLA-HWGAHAAKSA-N 398.455 2.683 30 1 GFEF CC1=CC(=O)[C@H]([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)C(=O)O1 587834484 RUHUNXFPTKBSBP-FOKPNNEQSA-N 382.229 2.984 30 1 GFEF COCCOCCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N 3817574 XZGPWOPYSAJTIB-UHFFFAOYSA-N 379.420 2.756 30 1 GFEF CC(=O)OC[C@]1(c2ccc(COC(=O)C(C)C)cc2OC(=O)C(C)C)CO1 238776801 GNSAULLIHSQGMM-HXUWFJFHSA-N 378.421 2.736 30 1 GFEF C[C@@]1(c2cn(CC(=O)O)nn2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963197329 SNNHZSHPRZGYPM-UGKGYDQZSA-N 387.443 2.749 30 1 GFEF CC[C@H](O)[C@H](C)C=CC=CC(=O)[C@H](C)C[C@H](C)C(=O)[C@H](C)[C@@H](O)CC(=O)O 2356586577 GGFTVZWFTCNLDF-PITCONLNSA-N 382.497 2.778 30 1 GFEF CC(=O)OCC1=C2C=C3[C@H](O)[C@H](O)[C@H](C(C)C)[C@]3(C)CC[C@@]2(C)CCC1=O 2356865858 VLKWNDNCESOJPC-VNXMGFANSA-N 376.493 2.949 30 1 GFEF Cc1ccc(C2=NO[C@]3(C2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)cc1 72176520 DNKQMGOGLPLQOF-LICGDUEXSA-N 395.455 2.706 30 1 GFEF CN(C)c1ccc(N2C(=O)CS/C2=N\N=C2/C(=O)Nc3ccccc32)cc1 71315933 HDWPMPWOTAUENM-QOCHGBHMSA-N 379.445 2.545 30 1 GFEF CCCCCCCCCCCC(=O)O[C@@H](CO)CO[P@@](=O)(O)OCCN 95635960 NPAZKTOOMVQLIH-INIZCTEOSA-N 397.449 2.904 30 1 GFEF in-vitro N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1 95557108 FLFQFDSLOURIOC-HUUCEWRRSA-N 382.439 2.638 30 1 GFEF N=c1[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nc2o1 587890350 BSGOGXLNVRXRJJ-UHFFFAOYSA-N 375.215 2.653 30 1 GFEF COc1cc([C@@H]2C(O)=CC(=O)[C@H]2[C@@H](O)c2ccc(OC)c(OC)c2)ccc1O 1857557958 KTGSKPDLLMSGLO-NJYVYQBISA-N 386.400 2.876 30 1 GFEF CC(C)C[C@@H](CC(=O)NO)C(=O)N[C@H]1CCCCCCCCCCNC1=O 26578245 XFGIFJUQKCBBBD-IRXDYDNUSA-N 383.533 2.670 30 1 GFEF CN1CCN(C[C@H](O)COc2cccc(/C=C/C(=O)c3ccccc3)c2)CC1 28891052 YNMRJEDRPCKNKI-ZJVMWOEPSA-N 380.488 2.570 30 1 GFEF CCc1ncnc(-c2ccc(F)c(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1 148665816 NNDCTVHJWFAGEW-UHFFFAOYSA-N 389.434 2.924 30 1 GFEF COc1cccc2c3c(cnc12)CCN[C@@]31CCC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4O[C@H]43)[C@H]21 963052970 HTYKAQKPNLLVCG-QNXKCPEVSA-N 376.456 2.597 30 1 GFEF N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(CCc3ccccc3)C2=O)cc1 13863849 CFMXTSHLOSTNDP-HSZRJFAPSA-N 399.498 2.736 30 1 GFEF N#CCCOc1ccc([C@H]2O[C@@H](c3c[nH]c4ccccc34)C(=O)N[C@@H]2CO)cc1 14618900 GMCSPTIRNYGHRP-NJYVYQBISA-N 391.427 2.750 30 1 GFEF CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1 19460885 QOGBBVXLTFMAAI-JJIBRWJFSA-N 397.519 2.645 30 1 GFEF CC1=C[C@@](C)(c2cc(NC(=O)c3ncc(C#N)cc3F)ccc2F)N=C(N)O1 148110635 QIGLYAWWYQUXSG-IBGZPJMESA-N 383.358 2.948 30 1 GFEF O=C(NO)C1(COc2ccc(C#CC#Cc3ccccc3)cc2)CCOCC1 299828855 HKNQMFDLKSNTMB-UHFFFAOYSA-N 375.424 2.771 30 1 GFEF O=C(O)Cc1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587889688 TZNNPIQKVPCSRU-UHFFFAOYSA-N 377.227 2.726 30 1 GFEF CC[C@H](C)C[C@H](C)C(=O)O[C@]1(C)C(=O)C=C2C=C(C=CC(=O)O)OC=C2C1=O 2356423138 OLWIMRNZAPOZHB-OYMPBJRDSA-N 388.416 2.878 30 1 GFEF C=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@]23[C@H](C(C)(C)O)CC[C@]3(C)[C@@H](C(C)=O)C1 2356540367 VNSNRURCUSHRDD-LGOXWGFVSA-N 378.509 2.777 30 1 GFEF C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)Cc3sc(=N)[nH]c3[C@H](C)[C@H]2[C@H]1O 2356852206 QNZURWWMIQRUEG-NPTRKBNKSA-N 390.553 2.617 30 1 GFEF C[C@@]12CCC(=O)c3c(CCO)oc(c31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O 2356789928 DWPVKUKILWWPRE-QFIPXVFZSA-N 376.364 2.577 30 1 GFEF NCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(c1)OCO2 587887997 GKXHOHRHTXODPV-UHFFFAOYSA-N 391.254 2.891 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CNCCO)s1 587897441 CXFMBDDMOAJFBV-UHFFFAOYSA-N 397.327 2.847 30 1 GFEF CN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1ccc(-c2ccccn2)s1 5850198 LFGYSFPVLMPUPE-UHFFFAOYSA-N 389.458 2.754 30 1 GFEF in-vivo COC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587889757 AOBRJMBWPPJFGR-UHFFFAOYSA-N 377.227 2.885 30 1 GFEF Cc1cccc(N/C(=N/[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)NC#N)c1 3915566 BWZXOLACSHNWRH-MOPGFXCFSA-N 375.432 2.978 30 1 GFEF C[C@@H]1C[C@@H]2O[C@@H]2C[C@@H](O)C=CC(O)=Cc2c(Cl)c(O)cc(O)c2C(=O)O1 2356573461 NZMLRMZZFPSQHJ-RMQCSFIASA-N 382.796 2.674 30 1 GFEF C#CCCCCCC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12 224302531 FLBJZDPCFSBABT-UHFFFAOYSA-N 377.408 2.793 30 1 GFEF N#CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc2[nH]ccc2c1 82064704 BNDGFSHMYHDNKQ-IBGZPJMESA-N 392.484 2.839 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(n1)OCCN2 587889456 LIQQQIQWOXRSLV-UHFFFAOYSA-N 376.243 2.903 30 1 GFEF CCOC(=O)c1[nH]nc(OCCOC)c1C#Cc1cc(Cl)ccc1OC 587903763 OYPHBHXCFSHDFI-UHFFFAOYSA-N 378.812 2.673 30 1 GFEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(O)O[C@H](Cc1ccc(OC)c(OC)c1)[C@H]2C 2356611438 WWHUYJOWBGIYJD-UXEUMMHCSA-N 392.492 2.702 30 1 GFEF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C#N)c2[nH]1 587266627 LZKARKFYQPEGEA-RFAUZJTJSA-N 382.336 2.785 30 1 GFEF COC1=CC(=O)C=C(OC)C12N[C@H](C)Cc1cc(Br)c(F)cc12 587809716 JGPNYROWNLIMCB-SECBINFHSA-N 382.229 2.961 30 1 GFEF CCOC(=O)c1nn(-c2ccc(Br)c(C)n2)c(OCC)c1C#N 587875777 ISGLIICREWYIPC-UHFFFAOYSA-N 379.214 2.785 30 1 GFEF CCC(C)(C)/N=C(\NC#N)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 13777070 ZCKSLPPDLALDPJ-UHFFFAOYSA-N 377.514 2.888 30 1 GFEF CC(=O)OC1=C(c2ccc(O)c(O)c2)C(=O)c2oc3cc(O)c(O)cc3c2C1=O 15113645 VTXKNDBHPCPKIO-UHFFFAOYSA-N 396.307 2.609 30 1 GFEF biogenic C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(C)[C@H](O)CC[C@@](C)(OCC)[C@@H]21 2356687094 DAKUXWHTYLDIRO-JDNCCQRXSA-N 392.492 2.938 30 1 GFEF CNc1nc(C)nc(O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881640 UZXADWPKUHPZTJ-UHFFFAOYSA-N 379.247 2.550 30 1 GFEF CNC(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883831 ADIQPQKZFZHZFQ-UHFFFAOYSA-N 389.282 2.992 30 1 GFEF COC1CCC2(CC1)Cc1cc(F)c(C#CC3CC3)cc1[C@]21N=C(N)N(C)C1=O 201223003 XIIBRZOSWISDIK-JTPBLVHTSA-N 395.478 2.701 30 1 GFEF COc1cccc([C@@](C)(O)C#Cc2cccc(-c3c[nH]c4c[nH]c(=N)nc34)c2)n1 1857549434 FLMKCGWTSGSXGU-QFIPXVFZSA-N 385.427 2.700 30 1 GFEF C=CCC1=C[C@@]2(OC)[C@H](C)[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C1=O)[C@H]2O 2356746338 OXBOQKXJZRJDAW-OCQRAJHGSA-N 388.460 2.893 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)[C@H](O)OC2=O 587884134 DUHDPKARQOVYIM-LJQANCHMSA-N 390.222 2.865 30 1 GFEF CC(C)(C(=O)O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885425 HYNVZNWDUHFAPJ-UHFFFAOYSA-N 394.258 2.720 30 1 GFEF Cc1c(Br)c(O[C@H](C)[C@H]2O[C@H]2N)c(Br)c2c1CCN2 2356788724 CJMUVRQAZKXATD-YQGZDWKCSA-N 392.091 2.939 30 1 GFEF C#CCNC(=O)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1 13634891 YGTKMLHAJOOZEP-IRLDBZIGSA-N 377.440 2.859 30 3 GFEF C=C1C(=O)O[C@@H]2/C=C(\COC(=O)[C@@H](C)CC)CC[C@@H](OC)C(=C)C(=O)C[C@@H]12 13337965 MOOAAMZCSPTBDJ-XVCDNJKQSA-N 376.449 2.924 30 1 GFEF biogenic C=CCn1c(=O)c(NCc2ccsc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82204892 AILSSUGAZTVPNK-KRWDZBQOSA-N 394.500 2.906 30 1 GFEF CC1=N/C(=C/c2ccc(O)cc2)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 103188091 QOUAIVIICFKKGN-NFONABDZSA-N 393.472 2.756 30 1 GFEF Nc1cc(C(=O)O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878423 CEBGGQPHZBDYMW-UHFFFAOYSA-N 377.227 2.984 30 1 GFEF Cn1c(C(=O)O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C=O 587879530 SMUFUFDINOESBM-UHFFFAOYSA-N 393.226 2.553 30 1 GFEF N[C@@H]1c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C[C@H]1O 587885287 ZZCFPDRNGZQEEC-UYAOXDASSA-N 389.282 2.621 30 1 GFEF CN1CN([C@H]2CC[C@H](CNC3(C#N)CC3)CC2)c2c(c[nH]c3nccc2-3)C1=O 1772618232 RELYMAPHXGCFPH-SHTZXODSSA-N 378.480 2.569 30 1 GFEF C[C@](O)(C#Cc1cc(-n2ccc3c[nH]c(=N)nc32)c(F)cc1F)c1nccs1 1857557443 JGPBZZUKQLVWNM-IBGZPJMESA-N 397.410 2.827 30 1 GFEF C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ncc([N+](=O)[O-])n1C 1857656802 XQVRSYIQMZOWJN-BMLIUANNSA-N 390.399 2.876 30 1 GFEF CC(C=CC1CC1)=C[C@@H]1[C@H](OC(=O)CC(C)C)[C@](C)(O)[C@@H]2[C@@H]3O[C@H]3CCN21 2356423907 FVENWVCWGJLLSW-FLNBJYBHSA-N 375.509 2.832 30 1 GFEF CCO[C@@]12CC(=O)C(C(C)=N)=C(O)[C@@]1(C)c1c(O)c(C(C)=O)c(O)c(C)c1O2 2356490147 YFOVYYITOADCED-WOJBJXKFSA-N 389.404 2.816 30 1 GFEF CC[C@](C)(O)C=C(C)C=CC1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@@H](O)C2=CO1 2356661354 YXODGSRGYORXHI-ACIOBRDBSA-N 398.455 2.950 30 1 GFEF CC(=O)NCc1cccc(-c2csc(/N=C(/N)NCCc3ccccn3)n2)c1 13558344 INOWWPDVRHOBSU-UHFFFAOYSA-N 394.504 2.620 30 1 GFEF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(CS)CCc2ccccc2C1 26173010 DFQLTRPEOGMXFA-SIKLNZKXSA-N 383.513 2.992 30 1 GFEF COc1ccc2c3c(n(C)c2c1)[C@@H]1C[C@H]2C(C(C)=O)=COC[C@H]2[C@H](C3=O)N1C 34525010 RKVHXLFGCIDETB-RTBCOKGWSA-N 380.444 2.864 30 1 GFEF COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](CO)N(C(=O)C3CC3)[C@H]2C#N)cc1 95898159 VFHDDKSZNLSDOB-XJUOHMSHSA-N 386.451 2.684 30 1 GFEF O=C1C=C[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2c(O)ccc(O)c21 962731996 VQZJQVUPIVVVTJ-HXPMCKFVSA-N 389.329 2.740 30 1 GFEF CC(=O)OCC1=CCC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@H](C(C)C)[C@H](OC(C)=O)C1 2356408970 USLIXTLJRXGPBH-XNTOXWQXSA-N 396.480 2.953 30 1 GFEF O=C(O)COc1cccc2c1C[C@H]1C[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@@H]1C2 27897196 KHDCACCYYAXEOD-LDNJSWSKSA-N 398.499 2.806 30 1 GFEF CCCCS/C=C(\C)C[C@@H]1OC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O 29347396 CMHGKCGBIBJFGN-DMQYBMFMSA-N 388.570 2.725 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2nn[nH]n2)c1 587882233 QIGLQNUVWBCNCQ-UHFFFAOYSA-N 386.242 2.884 30 1 GFEF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1C#N)[C@@H](C2)C3=O 587435075 DARBJSUIEJUDTA-CGSMKXTHSA-N 384.432 2.962 30 1 GFEF COCCCN1C=CC(=O)[C@]2(c3c(ccc(OC)c3OC)C[C@H](C)N2C)[C@H]1C 962622795 CGTQEOCTLMXWFO-DMPWYTOCSA-N 388.508 2.599 30 1 GFEF CC(C)OP(=O)(OC(C)C)/C(=N/Nc1ccc([N+](=O)[O-])cc1)NCCO 17218362 KYYFLYIYFJNJMX-UHFFFAOYSA-N 388.361 2.903 30 1 GFEF O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=N/c1ccccc1N1CCCC1 169686886 MGOYVPMXMCKIJA-YDZHTSKRSA-N 394.406 2.721 30 1 GFEF C[C@@H]1O[C@@H](CC(=O)O)Cc2c1c(O)c1c3c(c4n(c23)[C@@H]([C@@H](C)O)CC4)C=CC1=O 13367188 AWMWNWIBOOYESP-FBKDDSFISA-N 397.427 2.902 30 1 GFEF in-vitro CC(C)=CC[C@@H](OC(=O)[C@H]1CCCO1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 72180281 DQBRHDLUKVGVTI-IAGOWNOFSA-N 386.400 2.850 30 1 GFEF N/C(=N\C(=O)CC(c1ccccc1)c1ccccc1)NCCCn1ccnc1 169327533 XBROVCNWKRBKPS-UHFFFAOYSA-N 375.476 2.926 30 1 GFEF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(C#N)cc(Cl)c2[nH]1 586929514 DRXFYOGBNMTRAK-UHFFFAOYSA-N 376.825 2.623 30 1 GFEF Cc1nn(CCO)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879589 VMZLMUBKLCXTJF-UHFFFAOYSA-N 380.275 2.509 30 1 GFEF C=C1[C@@H](O)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OC(C)=O)[C@]4(C)[C@@H]2C[C@@H](O)[C@@H]1C3 2356496898 QZRUYZIMZLHTFV-RVCPXMKKSA-N 392.492 2.523 30 1 GFEF CNC(=O)/C(=N/OC)c1ccccc1COc1nc(OC)ccc1C(F)(F)F 103195339 HIAQBUCGRLOUHP-BUVRLJJBSA-N 397.353 2.785 30 1 GFEF CC(=O)OCC1=C2C=C3[C@H](O)[C@H](O)[C@H](C(C)C)[C@@]3(C)CC[C@@]2(C)CCC1=O 2356865855 VLKWNDNCESOJPC-ITBHCLRTSA-N 376.493 2.949 30 1 GFEF COc1ncc(CNc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1 148355159 LJLPOPGWBVSIFR-UHFFFAOYSA-N 387.447 2.630 30 1 GFEF CCN1C(=O)[C@H](/C=N/N=C/c2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21 169687979 MHMMYTWYJYANIW-IGIDAHSLSA-N 387.443 2.856 30 1 GFEF COc1ccc(-c2nc(C(=O)N=C(N)N)sc2-c2ccc(OC)cc2)cc1 13735846 KVKCLRUAOBJUMV-UHFFFAOYSA-N 382.445 2.908 30 1 GFEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1/C=c1\[nH]c(=O)c(=C)[nH]c1=O 28972574 YXEBXGSIECYEQC-MOSHPQCFSA-N 389.499 2.756 30 1 GFEF CC(=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 253977306 FAOZLTXFLGPHNG-CBNLEOBGSA-N 376.468 2.923 30 1 GFEF Cn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3ccc(Cl)cc3)ncc21 1911575459 KZHVPAFSLWLWKC-LSHDLFTRSA-N 398.854 2.705 30 1 GFEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C([C@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@H](O)[C@@H]12 2356313369 WVAHZAIOYXAFBA-HDHGSYJOSA-N 392.492 2.998 30 1 GFEF CCC[C@@H]1C(=O)[C@H]2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)C=C(C)C(=O)C[C@H]1OC2=O 2356430561 OCWVRBPZJAHHBB-ZLDKXVDLSA-N 392.492 2.757 30 1 GFEF C=CCNc1cccc(-c2ccc(N3C[C@@H](CNC(C)=O)OC3=O)cc2)cc1=O 25968458 GQGPWIWCECCZLF-LJQANCHMSA-N 393.443 2.773 30 1 GFEF Cc1ccc(C#CC[C@]2(S(=O)(=O)c3ccccc3)SC(=O)NC2=O)cc1 26027932 SFGPDDYGLRWLLB-LJQANCHMSA-N 385.466 2.890 30 1 GFEF 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#Cc1ccccc1 27563184 SWGIBICIDBBWQY-FDBOBMRISA-N 398.499 2.603 30 1 GFEF COC1=C[C@@]2(Oc3ccc(-c4ccccc4C#N)cc3C2=O)C(OC)=C[C@H]1O 73166553 PEMMMXHCQNUQQN-VGOFRKELSA-N 375.380 2.974 30 1 GFEF COc1ccc(CN2CC[C@H](COc3ccc(C(=O)/C=N/O)cn3)C2)cc1OC 146121418 FJGZYCKBYGOBHS-IMQYADFFSA-N 399.447 2.642 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1C(=O)NC2=O 587888597 OMRDFZGMJTYUMO-UHFFFAOYSA-N 387.222 2.587 30 1 GFEF C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)CC(OC)=C[C@H](C)C1 2356683498 WOFFENQLRMDHKE-GXLIZGDTSA-N 380.481 2.700 30 1 GFEF O=C1C=CC=C/C1=C1\NNC2=C1[C@H](c1ccc(F)cc1)N(Cc1ccco1)C2=O 104027745 JXVDZKPNRANFRJ-HCUHUEOSSA-N 389.386 2.813 30 3 GFEF CC(C)=CC(=O)O[C@H](C1=C(C)C(=O)O[C@@H]1O)[C@]1(C)C(=CO)C(=O)CC[C@H]1C 2356532188 SYNHWIBLFFYPNA-QCYJLIGZSA-N 378.421 2.503 30 1 GFEF COC(=O)C1=C2CC[C@]34CC[C@H]5CN6C[C@H](C)[C@H]7CC[C@@]5(C)[C@@](C1)([C@]76O)[C@]23O4 2356542703 BJFLVMROQKHALJ-YKLFNIFOSA-N 385.504 2.628 30 1 GFEF CCC#CCOC(=O)[C@@H](C)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82083954 CQPQNMACHBYROE-GFCCVEGCSA-N 387.417 2.793 30 1 GFEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@H](O)CC(=O)O 2356285084 MSUMOHDXPKCNSB-IAHWQSJYSA-N 376.493 2.941 30 1 GFEF COc1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2C[C@@H](C)O)c(OC)c1 100446618 JESCEECOCKOKAU-OBHQIXKKSA-N 397.427 2.506 30 3 GFEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(O)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H]2C 2356634498 IRQUJSYHHRWLLC-QWZKXUBUSA-N 378.465 2.832 30 1 GFEF CC(=O)O[C@H]1CCC(C)(C)[C@@H](C=O)[C@@]12COC(=O)[C@@]13C[C@@H](CC[C@H]12)[C@H](C)C3=O 95913444 HZBMFLUUAAWLOC-BEMBYUAASA-N 390.476 2.718 30 1 GFEF biogenic,in-vitro Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)[C@@H](C)S 96283426 IMIDYBQMXWFUIG-CQSZACIVSA-N 375.494 2.985 30 1 GFEF CCOC(=O)[C@H]1C[C@@H]1c1[nH]c(SCc2cccc(F)c2F)nc(=O)c1C#N 147304656 OUKNQYYIJLMZBM-QWRGUYRKSA-N 391.399 2.879 30 1 GFEF N#Cc1cc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2cc1C(F)(F)F 586930735 WPYIZAKQEHAJHV-UHFFFAOYSA-N 394.378 2.886 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NCCC(=O)O)cc1 587918442 RQGAXKUAPULBLF-UHFFFAOYSA-N 393.848 2.501 30 1 GFEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](C)C=CC[C@@](C)(O)C=CC[C@@]3(C)O[C@H]3C[C@H]12 2356813741 BUCLYWAHMRNCQH-WPMGLJLWSA-N 390.476 2.857 30 1 GFEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)[C@@H]3CNC(=O)C3)cc2)cc1 143020343 XDPRQCAEGHYZRA-UWJYYQICSA-N 390.483 2.668 30 1 GFEF CC[C@H](/C=C/C=C/C=C/C(O)=C1/C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O)CO 238775048 TVSMLVYMTMBUHC-UKVIDRPESA-N 383.444 2.501 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)cc(C(=O)O)cc1O 587878234 SHIKJZHBIKXPOY-UHFFFAOYSA-N 394.210 2.813 30 1 GFEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(=O)ON3C(=O)CCC3=O)cc1)O2 587390749 IKLSTCPHELLJAU-KRWDZBQOSA-N 394.383 2.505 30 1 GFEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(N3CCOCC3)c(F)c2)C[C@@H]1C 40860250 DXNVRTDACSRMDC-ORAYPTAESA-N 376.428 2.746 30 1 GFEF COc1ccc2c3c([nH]c2c1)[C@@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@@]12O[C@@H]32 100827034 XBJWPHYIDCHMPQ-JWKLYUKHSA-N 393.443 2.798 30 1 GFEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(CCO)c1 587883066 UXNWXEKDUYPSLD-UHFFFAOYSA-N 378.255 2.944 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(F)c(C(=O)O)c1 587896135 OCXAHRMOFCZMGK-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(CO)cc3O2)cc1 1857656424 XDSWKYFHJNPRHZ-HKUYNNGSSA-N 382.412 2.979 30 1 GFEF CC1(C)OB(c2cc(C(=O)O)ccc2NC(=O)Cc2ccccc2)OC1(C)C 195193279 SVAUDFORHYPANJ-UHFFFAOYSA-N 381.237 2.865 30 1 GFEF COc1cc2c(cc1OC)[C@@H]1CN/C(=C\C(=O)c3ccccc3F)C(=O)N1CC2 96933923 GZGPNHGDCWRDKU-PNDHZVEESA-N 396.418 2.639 30 1 GFEF C[C@H](CO)OC(=O)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1 299853063 FBKLHMXRQOSWPP-PBHICJAKSA-N 390.443 2.530 30 1 GFEF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C#N)c2[nH]1 587266625 LZKARKFYQPEGEA-BJOHPYRUSA-N 382.336 2.785 30 1 GFEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1 587918536 VZAYOVXULZYXQC-UHFFFAOYSA-N 387.848 2.582 30 1 GFEF N#Cc1ccc(C(=O)N2CCOC[C@@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1 2356287260 FWAYADPYFOEURZ-INIZCTEOSA-N 391.349 2.892 30 1 GFEF CC(=O)OCC1=CCC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@H](C(C)C)[C@@H](OC(C)=O)C1 2356408967 USLIXTLJRXGPBH-AFDCHOCNSA-N 396.480 2.953 30 1 GFEF C[C@H](O[N+](=O)[O-])C(=O)Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 82156019 SSUJZPOVHZJQGY-NKWNXKNASA-N 384.344 2.847 30 1 GFEF CC(=O)N[C@H](C)c1nc(/C=C/C=C/C(=O)C[C@H]2C[C@@H](O)CC[C@]2(C)O)cs1 238781980 SRGQWBBXQYFQCY-GBQNJEQFSA-N 392.521 2.781 30 1 GFEF CC[C@H](C(=O)O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885581 PMMLAHVMFZRDJM-MRXNPFEDSA-N 394.258 2.936 30 1 GFEF C#CCCCn1c(Cc2cc3c(cc2Cl)OCO3)nc2c(N)nc(F)nc21 13679205 BZOAIOKTNVREBR-UHFFFAOYSA-N 387.802 2.934 30 1 GFEF C=CC[C@]12C[C@H](OC)[C@@H]3O[C@@H]3[C@]1(O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 2356508898 UKAITEKDMBYUMB-UNFKEQIYSA-N 376.449 2.848 30 1 GFEF Cc1ccc(S(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O 73169466 FFVBZKJBDXRDAF-UHFFFAOYSA-N 378.833 2.915 30 1 GFEF C=CC[C@]12C[C@@H](OC)[C@@H](O)C[C@]1(O)O[C@@H](Cc1ccc(OC)c(OC)c1)[C@H]2C 238745813 WWHUYJOWBGIYJD-NXQFISPFSA-N 392.492 2.702 30 1 GFEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C[C@H](O)[C@@]34C[C@@H](CC[C@H]23)[C@]2(C)O[C@@H]24)[C@@]1(C)CO 238745059 HAZZDKZBLDZUHV-AWKINLELSA-N 378.509 2.671 30 1 GFEF N#Cc1nc(Cl)cc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c12 587202847 LVCONSIBNXBAKM-LBPRGKRZSA-N 399.794 2.925 30 1 GFEF CCO/C=C(/C(C)=O)[C@]1(C)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962636118 PAAOQAULOSFZKE-ILJKRDSFSA-N 387.354 2.909 30 1 GFEF COc1ccc(-n2ccc3c[nH]c(=N)nc32)cc1C#C[C@](C)(O)c1nccs1 1857565974 XQCICGWNWIQWMO-FQEVSTJZSA-N 391.456 2.557 30 1 GFEF C=C(C)[C@@H]1CC(=O)C[C@H]2O[C@@](C)(CC2=O)C[C@H]2C=C(C(=O)O2)[C@@H](OCC)C1 2356824810 GYZFPBKOXMOQJK-RWNOFUHVSA-N 376.449 2.695 30 1 GFEF C=CCCCCCCC[C@@]1(O)C=CC2=[N+](CCCCCN=C(N)N)CCCN21 38513154 GWMXQEFLUIALQS-JOCHJYFZSA-N 390.596 2.722 30 1 GFEF biogenic COC(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O 587887538 QYAGPVRDEFOZCR-UHFFFAOYSA-N 393.226 2.591 30 1 GFEF COCCOc1cc(NC(=O)N2CCCCc3ccc(C=O)nc32)ncc1C#N 1772630498 ZGHWCZVWPOCEJO-UHFFFAOYSA-N 395.419 2.561 30 1 GFEF N#Cc1nc(N2CCOCC2)nc(N(Cc2cccc(F)c2)C2CCCC2)n1 1857598309 QXQTZXHAPZXNBW-UHFFFAOYSA-N 382.443 2.668 30 1 GFEF COc1c(Br)cc(C[C@@H](C(=O)O)[N+](C)(C)C)cc1Br 13349838 YTTJUQOKOZNWDP-NSHDSACASA-O 396.099 2.922 30 1 GFEF biogenic C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(F)cc1 26379501 QPYADAWVHSYPCN-LLVKDONJSA-N 376.344 2.662 30 1 GFEF CCOC1=C(OCC)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587598441 URWSBDFJWRNIGG-QVKFZJNVSA-N 382.368 2.960 30 1 GFEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1nc(N2CCCCC2)ncc1F 587946639 YCLAEWNNDRZUGM-UHFFFAOYSA-N 390.415 2.600 30 1 GFEF N#Cc1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)cn1 66251786 VBVMSFMYNGHOFD-KRWDZBQOSA-N 377.360 2.703 30 1 GFEF COc1cc2c(cc1OC)[C@@H]1[C@H]3Cc4ccccc4CN3[C@@H](C#N)[C@H](C2)N1C 28880450 SVDMJQKOTYDPJG-FAKFISEUSA-N 375.472 2.934 30 1 GFEF CC(=O)[C@H](C)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@@]2(C)O[C@H]12 2356798432 PHFALJYXJJZRDH-FFANCQPASA-N 394.379 2.698 30 1 GFEF C=CCOC(=O)N1c2cc3c(cc2[C@@H]2OC(C)(C)O[C@H]2[C@@H]1CCO)OCO3 34170279 HRNIKNWVNFXFNC-ZLIFDBKOSA-N 377.393 2.502 30 1 GFEF COc1cc(C(=N)NOC(=O)Cc2c[nH]c3ccccc23)cc(OC)c1OC 1857580928 XNVGMVRPMYCCQS-UHFFFAOYSA-N 383.404 2.810 30 1 GFEF C=C(C)[C@@H]1CCC2=C[C@H](OC2=O)[C@@]2(C)C[C@@H]2C(=O)/C=C(/C)C(=O)[C@H]1OC(C)=O 102947386 NHVCNLPJSZCWRP-UIOUGSDCSA-N 386.444 2.867 30 1 GFEF N#Cc1ccc(Nc2nccc(NS(=O)(=O)c3ccc(C#N)cc3)n2)cc1 1772638044 JBKRNXMYZZZJOJ-UHFFFAOYSA-N 376.401 2.764 30 1 GFEF CCCc1cc(C2=N[C@H](C(=O)NO)CS2)cc(OC(F)(F)F)c1OC 13474967 COGYJDAPEVMXAT-JTQLQIEISA-N 378.372 2.914 30 1 GFEF O=C(CN(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1)NO 13808322 DCSHLVVGHNRVCO-UHFFFAOYSA-N 378.366 2.518 30 1 GFEF COC1=C[C@@H](C)[C@@H]2C[C@@H]3O[C@@H](O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C 14613609 BDQNCUODBJZKIY-VLSKPBQRSA-N 390.476 2.611 30 1 GFEF endogenous,in-man C[C@@H](CC(=O)/N=C(\N)NCCCc1ccc(CN(C)C)o1)c1cccs1 169322675 PQQQSJRFQLHIHI-AWEZNQCLSA-N 376.526 2.960 30 1 GFEF CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](F)[C@@H]1CC(=O)CCCCC(=O)O 3782723 UDQJFEMWLBKHSY-HIFJGVOXSA-N 382.472 2.892 30 1 GFEF C=C1C(=O)O[C@H]2C[C@@]3(COC(C)=O)C=COC=C(COC(=O)C(C)C)[C@H]3C[C@@H]12 1646028 XZXVQHIRWDNIBV-TWFHAPMSSA-N 390.432 2.671 30 1 GFEF CC(=O)O[C@H]1C=C[C@@H](O)[C@@H]2[C@@H]1C(=O)C=CC21Oc2cccc3cccc(c23)O1 13433749 VCGPNYQDRSFKQN-VAKZPMALSA-N 378.380 2.541 30 1 GFEF Cc1cccc(C2=NO[C@]3(C2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)c1 72176519 NUEFUBWJIXGKHR-LICGDUEXSA-N 395.455 2.706 30 1 GFEF Nc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2cc1N 587089216 LMVZRVLVNBIOPP-UHFFFAOYSA-N 392.206 2.810 30 1 GFEF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCOCC4)c(C#N)c1)[C@@H](C2)C3=O 587445359 VWXMOAHTJHCZBA-JTSKRJEESA-N 376.412 2.892 30 1 GFEF N#CC1(c2cccc(Cl)c2)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1 1772614072 BFQNFJQWWXUWGB-UHFFFAOYSA-N 396.838 2.734 30 1 GFEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)CC)[C@H](OC(C)=O)C1 2356441502 VFFHZAXWULNQSA-IIMDRIAPSA-N 394.464 2.875 30 1 GFEF CON(C)C(=O)c1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cc1F 148957307 IMWDNDGMPMCVGY-UHFFFAOYSA-N 391.406 2.602 30 1 GFEF CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H]1CO 95897891 DECVPFAWLCQCPS-BHIFYINESA-N 391.446 2.997 30 1 GFEF Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/C=C/c3ccccn3)S2)cc1 28888864 HWCKLZYTXXXJQS-ZGCWVLQWSA-N 385.470 2.895 30 1 GFEF C/C(=N\NC(=N)NO)c1ccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1 43201721 CTGMEYONMRTKGL-LSHDLFTRSA-N 395.379 2.556 30 1 GFEF in-vitro N#Cc1cncc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 473201067 SNQIMRICGROQJW-UHFFFAOYSA-N 395.375 2.952 30 1 GFEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(O)cc2)c2ccccc2c1=O 473168014 JCCWCXMRNUAYBR-JAIQZWGSSA-N 393.395 2.943 30 1 GFEF C=C[C@]1(C)O[C@]2(C)C(=O)C[C@@H]3C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]3(C)[C@H]2CC1=O 2356511656 GQTQBQHCRGHKIS-KMVAOEJTSA-N 392.492 2.613 30 1 GFEF O=C1C([N+](=O)[O-])=CC=C/C1=C\c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)[nH]oc1=O 104001301 KQNBWGWMWDBGIS-RMKNXTFCSA-N 389.707 2.879 30 3 GFEF COCCNC(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccc(C#N)cc1 82158952 DURAXPNXWWRBKJ-UHFFFAOYSA-N 379.464 2.628 30 1 GFEF CC(C)NC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95875258 XTERHJHICNBKCV-RJGXRXQPSA-N 395.547 2.791 30 1 GFEF COc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1/N=C1\CN(C)CCN1C 299838943 WPCRCMLSISGKQV-XUTLUUPISA-N 397.435 2.763 30 1 GFEF CC1(C)OB(c2cccc([C@@]3(CC#N)NCCc4ccc(O)cc43)c2)OC1(C)C 963354644 XPCUQZFBXACPTL-HSZRJFAPSA-N 390.292 2.994 30 1 GFEF N#C[C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 204965947 LHCPZEOULPJAHA-YVLXSGLVSA-N 393.369 2.970 30 1 GFEF COc1ccc(-c2ccc(-c3ccc(OC)cc3)n2CC(=O)N=C(N)N)cc1 29040001 MBUQBKHZBSKHLG-UHFFFAOYSA-N 378.432 2.639 30 1 GFEF C[C@@H]1O[C@H]2CC(=O)O[C@@H]2c2c1c(O)c1c3c(c4n(c23)[C@@H]([C@H](C)O)CC4)C=CC1=O 238767366 GROPDRMIDADBEP-NZYOAGANSA-N 395.411 2.872 30 1 GFEF CN(Cc1nc2cc(C(F)(F)F)ncc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586929262 RYXTYKWCZGBXFP-UHFFFAOYSA-N 395.366 2.669 30 1 GFEF CC(C)Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(=N)[nH]1 587885705 RZBFULMACVRKBS-UHFFFAOYSA-N 379.291 2.969 30 1 GFEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O 2356330104 GBUOICISJGZDNG-VMNRDUPSSA-N 398.521 2.886 30 1 GFEF CCCCCCCCCCCC=CC[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H](N)CO 2356521425 XJZGUAOGZWCCNE-BZSNNMDCSA-N 395.562 2.722 30 1 GFEF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2N2CCCCC2)nc1 28565753 PPLVGHATSKRVFN-UHFFFAOYSA-N 399.398 2.552 30 1 GFEF C=C1C(=O)O[C@H]2C[C@@]3(COC(C)=O)C=COC=C(COC(=O)C(C)C)[C@H]3C[C@H]12 33913584 XZXVQHIRWDNIBV-DCXXXQMHSA-N 390.432 2.671 30 1 GFEF N#Cc1ccc(O[P@@](=O)(O)CNC(=O)[C@H](N=O)c2cccs2)cc1F 169724872 VQOOHGUOEJZLKB-CYBMUJFWSA-N 383.297 2.904 30 1 GFEF C=CCc1cccc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c12 586942081 GNVOAFYLRSNSOY-UHFFFAOYSA-N 376.869 2.861 30 1 GFEF C[C@H](NC(=O)[C@H](CC(=O)[C@H](S)Cc1ccccc1)Cc1ccccc1)C(=O)O 1772601769 XDSJNASITJRLKQ-ZAAXVRCTSA-N 399.512 2.935 30 1 GFEF C=C1[C@H](O)C[C@@H]([C@@H](C)[C@H](/C=C/C(C)(C)O)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 145414532 ITHXYSLFNLWDTL-ZRPNWNNXSA-N 378.509 2.762 30 1 GFEF COc1ccccc1N/C(C)=[N+](\C)CCNS(=O)(=O)c1ccc(Cl)cc1 15952867 COTPPEBGNRIJCC-UHFFFAOYSA-O 396.920 2.800 30 3 GFEF C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCn1cnc2c(N)ncnc21 1857618182 QSQFNWWUUBETQJ-PSROTBAVSA-N 385.512 2.541 30 1 GFEF C[C@@]12CC[C@@H]3[C@]4(C)CO[S@](=O)O[C@@H]4CC[C@@]3(C)[C@H]1C[C@@H](C1=CCOC1=O)O2 28956205 BRTFLPHDMKMZEN-YJJRCXILSA-N 396.505 2.844 30 1 GFEF C[C@@H](CCc1cc(C(=O)O)cc2c1OC(C)(C)[C@@H](O)C2)C(=O)C=CC(C)(C)O 2356440813 QZXXPHOCAQMZNS-UGSOOPFHSA-N 390.476 2.924 30 1 GFEF CC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)[C@@H](O)[C@H](OC(=O)c3ccc(O)cc3)[C@H]21 38231484 XTOQJXMBZNXKOK-GGSHRYBCSA-N 390.476 2.643 30 1 GFEF CC1=C2[C@H]3OC(=O)[C@@H](CNC[C@@H](O)c4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O 82051176 YUXYIVFOBWNUDT-JXZVNTNZSA-N 381.472 2.723 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C[C@H](CO)O2 587884859 SQZJKTWHBAMOOF-QGZVFWFLSA-N 390.266 3.000 30 1 GFEF CC(C)C[C@H](C#N)NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 207737611 QWIVQOGXQLXMSF-CQSZACIVSA-N 378.423 2.994 30 1 GFEF N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCc2ccccc2)c1=O 49015298 HXAZHRYXRLHPFN-UHFFFAOYSA-N 386.333 2.527 30 1 GFEF COC1=CC(=O)c2c(c(COc3cc([N+](=O)[O-])ccc3OC)c(C)n2C)C1=O 13558520 OODCPMQYHQGDCO-UHFFFAOYSA-N 386.360 2.739 30 1 GFEF N#CC1CN(C(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)C1 1857543799 LMCOZBHJIOVSPA-UHFFFAOYSA-N 376.338 2.947 30 1 GFEF C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(C)cc2)n1 1857610699 DQEQZTQRLIKKCB-UHFFFAOYSA-N 379.474 2.724 30 1 GFEF C=CCNC(=O)[C@@](C)(C(C)C)N(CCCn1ccnc1)C(=O)c1cccnc1 28953332 KDUYVDUPTLIPJJ-OAQYLSRUSA-N 383.496 2.528 30 1 GFEF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCC#Cc1ccc(-c3ccc(F)cc3)nc1)C2 72125720 LGUJRDKIMYLWQG-KRWDZBQOSA-N 394.362 2.822 30 1 GFEF COC(=O)[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@@H](C#N)C1 222970118 PRLKTNDLRIYFFP-HWWQOWPSSA-N 385.399 2.519 30 1 GFEF Cc1nc(N/N=C/c2ccc(Br)cc2)cc(N2CCOCC2)n1 5003234 FLJGGKMZWAHJCQ-WOJGMQOQSA-N 376.258 2.830 30 3 GFEF C=C1C(=O)C[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\COC(=O)CC(C)C)CC[C@@H]1OC 15109195 YYNHEPWGKCPFEP-FYACIYIBSA-N 376.449 2.924 30 1 GFEF biogenic COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(N)=CC3=O)n1 45388861 ARKKHUUQUPIPKP-UHFFFAOYSA-N 398.378 2.786 30 1 GFEF Cc1cc(C)cc(CSC[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1 82064818 CMFOWFGISUNIAQ-IBGZPJMESA-N 381.501 2.975 30 1 GFEF COc1cc(C(=O)/N=C2\N[C@]3(CCCCO3)CCS2)cc(OC)c1OC 169316226 XBCKPUJEVOVQSU-SFHVURJKSA-N 380.466 2.832 30 1 GFEF CC(=O)N[C@H](C)c1nc(/C=C\C=C\C(=O)C[C@H]2C[C@@H](O)CC[C@]2(C)O)cs1 238765744 SRGQWBBXQYFQCY-IJOPZJSRSA-N 392.521 2.781 30 1 GFEF CCN(CCNC(=O)[C@@H]1C=C(OC)C(=O)C[C@H](c2ccccc2)[C@H]1C)C(C)=O 254071144 QKFJFLYVTQLJGA-AYOQOUSVSA-N 386.492 2.510 30 1 GFEF C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)[C@@](O)(CO)C(=O)CC(OC)=C[C@H](C)C1 2356698266 PKKMNHOYTFFMTG-JXNBOPDTSA-N 380.481 2.700 30 1 GFEF COc1ccc(OC)c(NC2=CC(=O)c3cnc4c(c3C2=O)C(=O)CCC4)c1 101903869 NBAYJPFCVBLSRI-UHFFFAOYSA-N 378.384 2.993 30 1 GFEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21CC(=O)N(C)C(N)=N1 116246812 ZZMSMTYJMCOVRM-PBSMCPNCSA-N 391.515 2.952 30 1 GFEF Cc1nn(Cc2ccccc2-c2nc3nc(C#N)c(C#N)nc3[nH]2)c(C)c1[N+](=O)[O-] 587267721 PLKYZFZCKXWHJP-UHFFFAOYSA-N 399.374 2.533 30 1 GFEF COc1ccc(C(=O)O)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890057 MWKABUCAWAREEA-UHFFFAOYSA-N 393.226 2.806 30 1 GFEF Cc1c[n+]([O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587890958 ZXUFALJUOXQPEZ-UHFFFAOYSA-N 394.214 2.554 30 1 GFEF N#Cc1nc2nc(-c3csc(=Nc4cccc5ncccc45)[nH]3)[nH]c2nc1C#N 587017715 NXJYFMWGLUOZQF-UHFFFAOYSA-N 395.411 2.933 30 1 GFEF N#Cc1cc(Cl)c2[nH]c(CC[C@H](N)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc2c1 587269986 HBRRAZGSLVQLIL-AWEZNQCLSA-N 398.810 2.895 30 1 GFEF COC1=C[C@@H](C)[C@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O 14684568 IOSXSVZRTUWBHC-MKGXUSLYSA-N 388.460 2.819 30 1 GFEF endogenous,in-man C=CCNC(=O)[C@](C)(C(C)C)N(CCCn1ccnc1)C(=O)c1cccnc1 28953334 KDUYVDUPTLIPJJ-NRFANRHFSA-N 383.496 2.528 30 1 GFEF CS(=O)(=O)Nc1ccc(CCN2C[C@H]3COc4ccc(C#N)cc4[C@H]3C2)cc1 253668581 QENYNNSJVREWOL-PXNSSMCTSA-N 397.500 2.580 30 1 GFEF CN(Cc1nc2cc(C(F)(F)F)cnc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586929394 UTYWXBJGOWUDJW-UHFFFAOYSA-N 395.366 2.669 30 1 GFEF COC1=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(OC)=CC1=O 587598958 CMJSWSFQYVCZST-WIYYLYMNSA-N 380.352 2.736 30 1 GFEF CS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587896986 YOELWUDNEWOKNG-UHFFFAOYSA-N 397.283 2.502 30 1 GFEF C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@]2(C)C[C@H]2C(=O)C=C(C)C(=O)[C@H]1OC(C)=O 2356734427 NHVCNLPJSZCWRP-NBSOFCQGSA-N 386.444 2.867 30 1 GFEF N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCOCC5)C[C@@H]3N4)cc2)cc1 100106725 PQVFEFGZBXTCNW-JKHIJQBDSA-N 387.483 2.918 30 1 GFEF COc1ccc2c3c1O[C@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H](C(C)=NO)C2 2356508169 CQOIYSJAHABQEV-KOCOEAGCSA-N 396.487 2.766 30 1 GFEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)[C@@]2(O)[C@H](OC)O1 2356710502 GOQQRZOTZSUDEC-PRAXZYFISA-N 396.867 2.548 30 1 GFEF CCN(CC)OC(=O)Cn1c(Cn2nnc3ccccc32)nc2ccccc21 33815339 SNPYHJIXUDBRGM-UHFFFAOYSA-N 378.436 2.629 30 1 GFEF CCN/C(=N\S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1C[C@@H](CC)C=N1 72123149 SVKWDYTWRDJBNB-JTQLQIEISA-N 377.297 2.975 30 1 GFEF O=C(O)CCCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885535 NFTWUPZVYPNJGV-UHFFFAOYSA-N 394.258 2.765 30 1 GFEF Cc1c(F)ccc2c1[C@]1(CCCc3c1cnc1c(C#N)c(CC#N)nn31)NCC2 962376539 PUFBNCOGILSVQJ-JOCHJYFZSA-N 386.434 2.840 30 1 GFEF C=C(NNc1ccccc1)[C@H]1C(=O)OC(C)=C[C@]12NCCc1ccc(O)cc12 963343829 XAVJRVVNUKCGQA-RBBKRZOGSA-N 377.444 2.940 30 1 GFEF C[C@@](CCc1ccc(Oc2ccccc2F)cc1)(C(=O)NO)S(C)(=O)=O 169686448 FIXKQMONTCJVPL-GOSISDBHSA-N 381.425 2.859 30 1 GFEF N#Cc1ccccc1CSc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 1857601766 WIJMXMPMKCHTAI-KRWDZBQOSA-N 391.452 2.612 30 1 GFEF COC1=CC(=O)c2c(cc(C/C=C/CO)c([C@H](O)c3ccccc3)c2OC)C1=O 28342126 WMAFJLWDYGVMCK-IRUYWQDXSA-N 394.423 2.777 30 1 GFEF CC(=O)N[C@H](C)c1nc(C=CC=CC(=O)C[C@@H]2CC(=O)CC[C@]2(C)O)cs1 2356658449 SQWIUXIQFDGCBG-RCDCFZSISA-N 390.505 2.989 30 1 GFEF CC(C)N(C(=O)[C@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@]1(C(=O)N(C(C)C)C(C)C)[C@@]5(C#N)[C@@H]42)C(C)C 254216409 IWZOZEDYLBRHMM-BZWYFYSMSA-N 383.536 2.909 30 1 GFEF Cc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3)cc(C)n1 1772644459 SNVUTAYIIANZNZ-CQSZACIVSA-N 388.493 2.906 30 1 GFEF CCCCCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@H]2O)nn1 169344619 XCDGXWSTBDSXJP-SLFFLAALSA-N 382.549 2.803 30 1 GFEF C=CCOC(=O)[C@]1([C@H](NC(=O)OC)c2ccccc2)C(=O)Cc2ccccc21 8689937 MIFCSMGJIIDYGK-KNQAVFIVSA-N 379.412 2.876 30 1 GFEF CC(=O)OC[C@]12[C@@H]([C@H](O)CC[C@@]13CO3)[C@@](C)(CCc1ccoc1)[C@@H](C)C[C@H]2O 2356560655 ZOXZWJYXOYGDGC-LPPMUMSBSA-N 392.492 2.709 30 1 GFEF CCN/C(=N\S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1C[C@H](CC)C=N1 72123411 MIENTKMPXVXICZ-SNVBAGLBSA-N 377.297 2.975 30 1 GFEF C[C@@H]1N=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc2NC1=O 96916630 ZEZRNDUSXIQAAE-HNNXBMFYSA-N 375.428 2.892 30 1 GFEF C#CCCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 169723476 CIBVQMZSSNMZKH-SJLPKXTDSA-N 384.388 2.783 30 1 GFEF CCc1ncnc(-c2cc(F)c(C(=O)NC)c(F)c2)c1C#Cc1ccc(N)nc1 167365781 VSYWBEGZQHLXGX-UHFFFAOYSA-N 393.397 2.721 30 1 GFEF CN1C(=O)N(CC(=O)c2ccc(F)cc2F)C(=O)[C@@]1(C)c1ccc(C#N)cc1 1857577084 QRXRXOIQORHFEU-HXUWFJFHSA-N 383.354 2.829 30 1 GFEF CCCCC#C[C@H]1C=C[C@H](Oc2cc(OC)c(OC)c(OC)c2)[C@H](CO)O1 7992625 YXOBPFNNYFYATC-KNBMTAEXSA-N 376.449 2.969 30 1 GFEF C=CC(C)(C)c1cc([C@@]2(O)COc3cc(O)ccc3C2=O)c(O)c(O)c1OC 14694640 AMFGHCXXVTVGNQ-NRFANRHFSA-N 386.400 2.739 30 1 GFEF biogenic Cc1ccc(-n2c(O)c(/C=N/[C@@H]3CCS(=O)(=O)C3)c3ccccc3c2=O)cc1 169689303 SZFAMUZJAOMBCZ-HJGVYBFFSA-N 396.468 2.611 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C2(O)COC2)c1 587881838 DMAKRMTUVSTBFT-UHFFFAOYSA-N 390.266 2.922 30 1 GFEF CCOC(=O)c1cnn(-c2ncccn2)c1C#Cc1cc(Cl)ccc1OC 587911272 BXPNZPADZHPJQD-UHFFFAOYSA-N 382.807 2.901 30 1 GFEF COCCN1C=CC(=O)[C@]2(c3cccc(Br)c3CCN2C)[C@@H]1C 963282153 WIDIRVHSPPHYLM-SCLBCKFNSA-N 379.298 2.566 30 1 GFEF C[C@]1(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3[C@H](O)C[C@@H]12 2356438125 STQJSXJFRPGERY-IJERAIBMSA-N 378.465 2.877 30 1 GFEF COc1ccc(C2=CC3=C(Br)C(=O)[C@@](C)(O)C(=O)C3=CO2)cc1 8860608 XQTXPVDDWONCBR-KRWDZBQOSA-N 377.190 2.502 30 3 GFEF N#Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1 95605347 YXMZUKCVZJQVIJ-UHFFFAOYSA-N 392.488 2.566 30 1 GFEF CCOC(=O)c1nn(-c2ncc(Br)cc2C)c(OCC)c1C#N 587875733 HSQQTBQAYSNAJN-UHFFFAOYSA-N 379.214 2.785 30 1 GFEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1C 587885472 JXPUPVZNSSXDRC-UHFFFAOYSA-N 379.243 2.829 30 1 GFEF COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C(=O)C(C(C)C)=C(OC)C3=O)[C@H](C=O)[C@H]21 1772594373 YDFISXPZKVPAAA-SDELLESBSA-N 388.460 2.806 30 1 GFEF C=CCc1c(-c2ccccc2)n(C2=NNC(=S)N[C@@H]2N)c2ccc(OC)cc12 169346628 XKKZLJIBDCKKBT-IBGZPJMESA-N 391.500 2.970 30 1 GFEF Cc1c(COc2ccccc2)c2c(n1C)C(=O)C=C(NCCCN(C)C)C2=O 100601376 ZKEYGWUUHAFYPC-UHFFFAOYSA-N 381.476 2.717 30 1 GFEF COc1cncc(-c2ccnc(N[C@H]3CCc4ccc(C(=O)NO)cc4C3)n2)c1 113843023 ZBSXPYYLSDDHAI-KRWDZBQOSA-N 391.431 2.636 30 1 GFEF COC(=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 299804595 HVIYCLWOIFNFBF-TWMFWCMMSA-N 392.467 2.507 30 1 GFEF COc1ccc(Cl)cc1C#Cc1c(Br)nc2n1C[C@H](N)CC2 587912477 PJZWAJKDJCBLQL-GFCCVEGCSA-N 380.673 2.981 30 1 GFEF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cccc(C#N)c2[nH]1 586965826 YYNODWPMUNXJRD-UHFFFAOYSA-N 378.465 2.892 30 1 GFEF CCO[P@@](=O)(c1cccc(F)c1)N1Cc2ccccc2C[C@@H]1C(=O)NO 13472488 KADFIIKJGHEHDF-QUGAMOGWSA-N 378.340 2.613 30 1 GFEF COc1ccc(C(C)=O)c(O)c1[C@H]1C[C@H]1NC(=S)Nc1ccc(C#N)cn1 13685243 FSRLCMRWYUJTNT-UONOGXRCSA-N 382.445 2.713 30 1 GFEF in-vivo C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(/C=C/C(=O)NO)n1 1857589526 CVYMKRPCWXSQME-VQHVLOKHSA-N 386.404 2.696 30 1 GFEF NS(=O)(=O)c1ccc(NC(=O)/C(Cl)=N/Nc2ccc(Cl)cc2)cc1 1857614310 WOTQNSVSISRUJF-MOSHPQCFSA-N 387.248 2.590 30 1 GFEF NCCC[C@H]1NC(=O)/C(=C(O)/C=C/[C@H]2CCC[C@@H]2CC2SCCS2)C1=O 103134974 QCCKUQZSUDVHNA-RENWTPFRSA-N 396.578 2.774 30 1 GFEF N#Cc1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1NC(=O)c1ccccc1 103276853 ZPDXCNKXDFSQPB-UHFFFAOYSA-N 378.304 2.813 30 1 GFEF CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccsc2C[C@@H]1C(=O)NO 28014068 CDUNTBSHRUTDFM-SGANQWHYSA-N 396.405 2.544 30 1 GFEF C[C@@H](O)CN1CNc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21 40957434 JWXLYZSXJLUCEI-SECBINFHSA-N 379.251 2.837 30 1 GFEF CCOC1=C(OCC)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587598447 URWSBDFJWRNIGG-YCRPNKLZSA-N 382.368 2.960 30 1 GFEF C#CCCCC(=O)N1CCN(c2cc(Nc3ncc(C)s3)nc(C)n2)CC1 1911577213 MUQDTRNLLPIXHU-UHFFFAOYSA-N 384.509 2.746 30 1 GFEF CN(C)c1ccc(CN(CCCCN)C(=O)CCCCCCC(=O)NO)cc1 13674156 DGMMRGJYTFTKHV-UHFFFAOYSA-N 392.544 2.666 30 1 GFEF C=CCN1CC[C@@]23c4c5ccc(OC(C)=O)c4O[C@@H]2[C@H](OC(C)=O)C=C[C@H]3[C@H]1C5 2356331764 PRQBBJWORXAHMN-IEYZSLPESA-N 395.455 2.545 30 1 GFEF C[C@]1(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3[C@@H](O)C[C@@H]12 2356438127 STQJSXJFRPGERY-ZHOIUHGQSA-N 378.465 2.877 30 1 GFEF CCCCCCCCc1ccc(CC[C@](N)(CO)CO[PH](O)(O)O)cc1 36178421 LCRADRCUDVEFGB-IBGZPJMESA-N 389.473 2.615 30 1 GFEF Cc1ncnc(-c2ccc(C(=O)N(C)C)c(F)c2)c1C#Cc1ccc(N)nc1 148878954 OSBPEHXKXSVZIB-UHFFFAOYSA-N 375.407 2.670 30 1 GFEF C=C1[C@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@H]1N(CC)C5)[C@@H]3CC2=O 1857576595 LJYVUWQWNJKRNS-VMXQWSEMSA-N 399.531 2.571 30 1 GFEF C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356317278 CSYAJIPJLFSCNO-LNLFQRSKSA-N 393.453 2.711 30 1 GFEF CCn1cc(C(=O)O)c(=O)c2c1C(=O)C=C(Nc1cccc(Cl)c1F)C2=O 101670395 QYJRHUJTNLSDPV-UHFFFAOYSA-N 390.754 2.734 30 1 GFEF C=C1[C@@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@H]4[C@]5([C@H]1N(CC)[C@H]1O[C@@H]5CC[C@@]14C)[C@@H]3C[C@@H]2O 101454034 ZHCWRURMFHHTTG-AVVYJAQVSA-N 399.531 2.727 30 1 GFEF CS(=O)(=O)Nc1ccc(CCN2C[C@@H]3COc4ccc(C#N)cc4[C@@H]3C2)cc1 26175973 QENYNNSJVREWOL-YLJYHZDGSA-N 397.500 2.580 30 1 GFEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C[C@@H](O)C2=O)cc1N 38937058 KXDNNLPUEUDWNX-OAHLLOKOSA-N 385.416 2.548 30 1 GFEF O=C1Nc2ccc(Cl)cc2/C1=N/N=C1\SCC(=O)N1c1ccc(O)cc1 71316050 GAOFEEYEHWWNII-FXBPSFAMSA-N 386.820 2.838 30 1 GFEF COc1ccc([C@H]2C3=C(OC[C@@H]2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1OC 473136450 RQAVZOZLVZTDDJ-WMLDXEAASA-N 395.367 2.796 30 1 GFEF COc1ccc(Nc2c(NN=C(c3ccccn3)c3ccccn3)c(=O)c2=O)cc1 1857647145 VPCRHWFNKZXGBP-UHFFFAOYSA-N 399.410 2.689 30 1 GFEF COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1C#N 35983589 OHTIBTGUVJBMTO-QHCPKHFHSA-N 397.438 2.869 30 1 GFEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C[C@@H](C(C)(C)O)OC1=O 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386.242 2.680 30 1 GFEF COc1ccc([C@](O)(C(=O)OCC#CCN2C[C@H]3C[C@@H]3C2)C2CCCC2)cc1 101022906 FVUJGTUMLXJKBD-PNCHPQGNSA-N 383.488 2.571 30 1 GFEF CC/N=C(\NCC)N/N=C/c1ccc(/C=C/c2cn3ccccc3[n+]2C)cc1 26821774 PEXXPRPYYDKZDH-JBGDTLJESA-N 375.500 2.843 30 1 GFEF C=C1CC[C@H](OC(=O)C=C[C@H](O)[C@H](C)O)[C@H](OC)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C 2356489869 NCKMLMSPPSWVIH-SECQQYICSA-N 394.508 2.691 30 1 GFEF O=C1C(Cl)=C(Nc2cccc(I)c2)C(=O)c2[nH]cnc21 27107287 CTOIFLHZOSDDLG-UHFFFAOYSA-N 399.575 2.956 30 1 GFEF NC(=O)c1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587875189 OUTHJFSPNKONRP-UHFFFAOYSA-N 375.255 2.997 30 1 GFEF C=C(C)O[C@@H]1[C@H](C[C@@]2(C)NCCc3nc4ccccn4c32)OC=C[C@H]1OC(C)=O 962991974 WGCQWTGZORXAJY-YSNWRPKNSA-N 397.475 2.848 30 1 GFEF CC[C@@H](/C=C/C=C\C=C\C(O)=C1/C(=O)N[C@H](Cc2ccc(O)cc2)C1=O)CO 169336803 TVSMLVYMTMBUHC-VDTCQVROSA-N 383.444 2.501 30 1 GFEF CN(C)c1ccc(CNCCCCNC(=O)CCCCCCC(=O)NO)cc1 13674144 IQPZBZGZOHKNLJ-UHFFFAOYSA-N 392.544 2.585 30 1 GFEF 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CC(=O)O[C@@H]1[C@H](O)C2=CC3=C(CO)C(=O)CC[C@]3(C)CC[C@@]2(C)[C@H]1C(C)C 2356481043 BEMZAUOOVKSYLX-MLBCHFTJSA-N 376.493 2.949 30 1 GFEF COC=C(C(=O)OC)[C@H](C)C(=O)C=Cc1ccc2c(c1)OC(C)(C)[C@@H](O)CO2 2356721225 YHPJNLPDNVMZNR-DJJJIMSYSA-N 390.432 2.519 30 1 GFEF C=C1C[C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1 66079263 KGAZORWGMAHHIJ-QAPCUYQASA-N 391.443 2.575 30 1 GFEF C#C[C@@H](OC(C)=O)[C@@]12CCC(=O)C=C1C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 653762969 OTBPDDRBTVTJBK-DWMUTGGPSA-N 382.456 2.811 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Cl)nc1C(=O)O 587889742 WQQLVWYKAPETND-UHFFFAOYSA-N 398.633 2.845 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCOCC2)cc1 587919906 ZZTBOLNIOHGRDG-UHFFFAOYSA-N 391.876 2.769 30 1 GFEF COc1ccc(Cl)cc1C#Cc1cn(CC(=O)O)nc1-c1cnn(C)c1C 587909589 VKOGXOYDLZHMGQ-UHFFFAOYSA-N 384.823 2.738 30 1 GFEF C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ncc([N+](=O)[O-])n1C 1857656805 XQVRSYIQMZOWJN-QGHHPUGFSA-N 390.399 2.876 30 1 GFEF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@@H](O)CC(=O)O 261497204 MSUMOHDXPKCNSB-MVODSKTCSA-N 376.493 2.941 30 1 GFEF endogenous,in-man CC1=C2C[C@]3(NCCc4c(C)ccnc43)C(=O)C=C2Oc2cc(O)c(O)cc21 963071329 QSLNTFSRWOYPMT-QFIPXVFZSA-N 376.412 2.865 30 1 GFEF Cc1[nH]nc2c1C1(CCN(C(=O)OCc3ccccc3)CC1)[C@H](C#N)C(=N)O2 169690888 FBPQNICNFYYKGK-OAHLLOKOSA-N 379.420 2.898 30 1 GFEF N#CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 34337430 MVTSVXSREGLEFS-SFHVURJKSA-N 383.473 2.855 30 1 GFEF CC[C@]1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(OC)c2)C1=O 138279701 YQCNDKCPGKHGJA-FQEVSTJZSA-N 387.457 2.979 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-n1cnnn1 587879685 ZVIUHUPMSVRYTO-UHFFFAOYSA-N 386.242 2.680 30 1 GFEF COCc1cc(C)n2ncc(C(=O)NC3[C@H]4CC5C[C@H]3CC(C#N)(C5)C4)c2n1 653780869 YZOQLGWRJMNOQU-IYYAYNBDSA-N 379.464 2.632 30 1 GFEF COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N(C(=O)C4CC4)[C@H]3C#N)cc2)c1 95896264 XHQOXFZXUIGNTK-ZRBLBEILSA-N 386.451 2.684 30 1 GFEF O=C1c2ccccc2C(=O)N1CN1C(=O)CS/C1=N\N=C1CCCCCC1 653782486 KMYWBLPUVHHJNE-VZCXRCSSSA-N 384.461 2.882 30 1 GFEF Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963094119 LDVRVGSYWQPJAZ-LPHOPBHVSA-N 397.303 2.968 30 1 GFEF CC#CCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(F)nc21 13839150 KXVWZTKKTUUTLR-UHFFFAOYSA-N 399.426 2.578 30 1 GFEF COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4CCCCN(C)C[C@@H]34)cc2)cc1 95877176 WJPROCFBRYRJTF-GVAUOCQISA-N 390.527 2.949 30 1 GFEF COc1ccc(CN2C[C@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cn1 2356301781 DXIQEKVFAYRSOX-YJBOKZPZSA-N 381.411 2.577 30 1 GFEF N#Cc1ccc2[nH]cc(C3=C(n4cc(CCN)c5ccccc54)C(=O)NC3=O)c2c1 29125586 PEHNEPPHHBOOPK-UHFFFAOYSA-N 395.422 2.520 30 1 GFEF CC(=O)O[C@@H]1CC(=O)C(C)(C)[C@@H]2CC[C@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@H]4[C@]12C 2356783312 LFDBTGJYHYPDTA-KUONZWKISA-N 388.460 2.733 30 1 GFEF Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@@H]3C(=O)O)cc2)ccc1C#N 1911584926 AJUGJYIFDAVOIF-LJQANCHMSA-N 380.400 2.514 30 1 GFEF CCOC(=O)/C(=C/N1CCN(C(=O)c2ccco2)C1=S)C(=O)c1ccccc1 40892332 GQTQCVIZIBBRGW-FYWRMAATSA-N 398.440 2.652 30 1 GFEF CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccc(F)cc1 96934296 HKISHKJJYBCZQL-UXBLZVDNSA-N 381.407 2.859 30 1 GFEF N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3ccccc3)C2=O)cc1 13863847 MRONYHYWJWVKKK-JOCHJYFZSA-N 385.471 2.694 30 1 GFEF C=C1[C@@H]2CC[C@@H]3[C@@](C2)([C@@H]1O)[C@]1(O)OC[C@]32CCCC(C)(C)[C@H]2[C@@H]1OC(C)=O 95913440 FBTJZZXDFNRZCC-SZFJCGAVSA-N 376.493 2.797 30 1 GFEF biogenic,in-vitro COc1cc(OC)c2c(c1)O/C(=C\[C@H]1C(=O)Oc3cc(OC)cc(OC)c31)C2=O 102088617 PNZQKSQDPRKEFT-AXIYWZQUSA-N 398.367 2.883 30 1 GFEF O=C(Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)ON1C(=O)CCC1=O 587105169 RCGFKSBCPNXUEI-UHFFFAOYSA-N 386.363 2.596 30 1 GFEF COC(=O)C1=C[C@H]2C3=C(CC[C@@]2(O)C(C)C)C(=O)CC[C@@](C)(O3)C(=O)CC1 2356790727 FXFJOVYKAZVEJS-IWMITWMQSA-N 376.449 2.638 30 1 GFEF Cc1ccc(S(=O)(=O)/N=C(\O)[C@]2(C)CCN2C(=O)CC2CCCCC2)nc1 61907107 JBYQVYWWEWBWOT-IBGZPJMESA-N 393.509 2.997 30 3 GFEF CC1CCN(c2ncc(C(=O)N3CCOCC3)c(-c3ccc(C#N)cc3)n2)CC1 82154624 UHLAVXUFUNOGTP-UHFFFAOYSA-N 391.475 2.724 30 1 GFEF COC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3cc(C#N)ccn3c1C2=O 84690450 SPBIVPZBQAPUQQ-UHFFFAOYSA-N 378.365 2.637 30 1 GFEF CN1c2ccc(C#Cc3cccnc3)cc2[C@@H]2[C@@H](CCN2C(=O)C2CC2)[C@H]1CO 95877412 PJMRORZKWVXENU-PMOQBDJRSA-N 387.483 2.592 30 1 GFEF CC(C)=CCC(=O)[C@]1(O)C(=O)C(C(=O)CC(C)C)=C(O)[C@@]1(O)CC=C(C)C 195792124 KXBNQEYVZSCSNH-SFTDATJTSA-N 378.465 2.740 30 1 GFEF in-vitro Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1N 587876475 GLADGTJKJSODHH-UHFFFAOYSA-N 393.230 2.776 30 1 GFEF C[C@@H]1CN(c2ccccc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1 95552650 OQJQSVZAPSMNLA-MISYRCLQSA-N 394.519 2.702 30 1 GFEF COCC(=O)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccc(F)cc3)ccc1N[C@H]2CO 95668278 BXHWESSKUTYEBR-HARLFGEKSA-N 394.446 2.548 30 1 GFEF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N)[C@@H](C2)C3=O 587435078 DARBJSUIEJUDTA-XLDJFRKUSA-N 384.432 2.962 30 1 GFEF C=C(C)[C@@H]1CC=C(C(=O)OCC)CC(=O)C[C@@]2(C)CC(=O)[C@@H](CC(=O)C1)O2 2356424474 PKBFEZYKAXTJNJ-MMACOIQUSA-N 376.449 2.887 30 1 GFEF COC(=O)C1=C2CC[C@]34CC[C@H]5CN6C[C@H](C)[C@H]7CC[C@@]5(C)[C@](C1)([C@@]23O4)[C@]76O 2356542700 BJFLVMROQKHALJ-MQFYPKPBSA-N 385.504 2.628 30 1 GFEF COc1ccc([C@@H]2C/C(=C3\C(=O)C=C(C)OC3=O)NCCS2)c(OC)c1 100482240 FJDFKOSFDPIMBV-SKQHNDAPSA-N 375.446 2.755 30 3 GFEF CCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3/C(S)=N/C)cc1 101569602 JQLNBABADYLQQB-HOTGVXAUSA-N 390.509 2.896 30 1 GFEF O=C(/C=C/c1cn([C@@H](Cc2ccccc2)c2nc3ccccc3o2)nn1)NO 84723511 RULRLQIJCMIWBP-DVQDXYAYSA-N 375.388 2.770 30 1 GFEF Cc1sc(-c2ncc(C#N)c(C)c2O)nc1CC(=O)NCCc1ccccn1 147619819 CXHVPJXEVMGIEH-UHFFFAOYSA-N 393.472 2.696 30 1 GFEF N#C[C@H]1[C@H](c2ccc(-c3cncnc3)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95898134 OPKRCVVELWLOIA-XJUOHMSHSA-N 384.439 2.565 30 1 GFEF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)=C[C@]2(C)[C@@]1(O)C(=O)CO 253754425 MVDXDDKKTDRSCE-VXJJHIRGSA-N 390.451 2.587 30 1 GFEF COc1ccc(F)cc1-c1ccccc1/C=N/NC[C@@H]1CNC[C@H](C(=O)O)C1 1857608707 SKUDIRYZJCYERG-YZHWAHLASA-N 385.439 2.735 30 1 GFEF C[C@@H]1O[C@]23CC[C@H]([C@H]1C=O)[C@@]2(C)C(=O)[C@H](O)[C@H]1[C@H]3CC[C@H]2C[C@@H](O)CC[C@@]21C 2356465353 OIILVUNKVDVWTI-XOTALUDLSA-N 390.520 2.512 30 1 GFEF COc1ccc(CCn2cc(C(=O)N=C3N=CC=N3)c3ccccc3c2=O)cc1 2356844904 NZOGMJRHKRCQKE-UHFFFAOYSA-N 386.411 2.904 30 1 GFEF N#Cc1ccc(C(=O)Nc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 226093983 ZWERIHPDBHICGA-URKNILKWSA-N 399.813 2.757 30 1 GFEF N#Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1C(F)(F)F 96913520 RBPMGTXZIWMAFA-UHFFFAOYSA-N 399.379 2.534 30 1 GFEF Cc1c([C@H]2NCCc3c(C(=O)O)cccc32)c(=O)n2c([nH]c3ccccc32)c1C#N 963131829 OPZDYARTBTXXLD-FQEVSTJZSA-N 398.422 2.894 30 1 GFEF Cc1cccc(C)c1OCC(=O)OCC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 18090985 IATWYRHDJKMBQK-OAHLLOKOSA-N 377.400 2.978 30 1 GFEF C[C@@](O)(C#Cc1cc(F)cc(-c2c[nH]c3c[nH]c(=N)nc23)c1)c1nccs1 1857545497 HEAPQTZWKCEFOG-LJQANCHMSA-N 379.420 2.892 30 1 GFEF C=C(C(=O)OCCOC(=O)C(=C)[C@H](O)c1ccccc1)[C@H](O)c1ccccc1 1857565280 XJKHPHMIETXAAI-PMACEKPBSA-N 382.412 2.652 30 1 GFEF CC(=O)OCC(=CC(=O)O)C[C@@H]1[C@H](O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]21 2356562766 CSGYUQKSGDNUQY-ZABRAKJKSA-N 390.476 2.899 30 1 GFEF Cn1cc(-c2cncc(Nc3nn([C@@H]4CCCC[C@@H]4C#N)cc3C(N)=O)c2)cn1 222972877 ZYUCLVXBZYVMCL-FZKQIMNGSA-N 390.451 2.776 30 1 GFEF CCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1 95871498 YXBPRFQCFDNKFM-YZUZCNPQSA-N 394.515 2.526 30 1 GFEF CCOC(=O)[C@H](C#N)[C@]1(CC)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974583 KSEWTOMCYIHSIC-OVSFNBESSA-N 386.782 2.525 30 1 GFEF Cc1ccc2c(c1)C(=NNC(=S)N/N=C/c1c(F)cccc1Cl)C(=O)N2 1772604912 MQBZTIBMMOEABF-DNTJNYDQSA-N 389.843 2.942 30 1 GFEF COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#CC3(O)CCOCC3)c21 14947117 VVEJXZWNRXJDBL-OWBHPGMISA-N 382.391 2.548 30 1 GFEF C=CCCCCCCC[C@]1(O)C=CC2=[N+](CCCCCN=C(N)N)CCCN21 38513153 GWMXQEFLUIALQS-QFIPXVFZSA-N 390.596 2.722 30 1 GFEF biogenic CNC(=S)N/N=C(\c1ccc(I)cc1)c1ccccn1 72117138 HJGOPXGUZRWEQZ-QGOAFFKASA-N 396.257 2.533 30 1 GFEF N#CCCN1CCC(n2c(CCn3cccn3)nc3cnc4[nH]ccc4c32)CC1 95560976 NAZZHHIADOHDRQ-UHFFFAOYSA-N 388.479 2.902 30 1 GFEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@]1(CCN(Cc3ccccc3)C1)O2)NO 116483413 TWTUJMUGLFWIIG-GLJAUCNMSA-N 378.428 2.815 30 1 GFEF CC1(C)CC(=O)Nc2ccc(C(=O)NCc3cccc(/C=C/C(=O)NO)c3)cc21 222904804 ROVKUEFHZPOYAM-RMKNXTFCSA-N 393.443 2.755 30 1 GFEF CCOC(=O)[C@H](C#N)[C@]1(c2ccccc2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963036719 UWTZNXZOZKRGEI-KFCXZAFISA-N 389.455 2.686 30 1 GFEF C=C1C[C@H](OC(=O)Cc2ccc(O)cc2)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12 13326753 XNEAEFUAGMPWDS-NTPMYZKMSA-N 396.439 2.746 30 1 GFEF CCC(=O)OC1=CC2=C3c4ccc(OC(=O)CC)cc4OC[C@@]3(O)CC2=CC1=O 45357245 RYHGYDTTXNXICC-QFIPXVFZSA-N 396.395 2.629 30 1 GFEF COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@@H](C(C)(C)O)[C@H]2O 95099539 UUOVFPDXGVDPEN-ULXJXQFFSA-N 386.400 2.568 30 1 GFEF biogenic,in-vitro Cc1ncc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)s1 219309520 SKTGXDCDCGNQOW-RCJHGTSTSA-N 384.480 2.949 30 1 GFEF CN1CC[C@H](NC(=O)c2ccc3cc(Oc4ccc(C#N)cc4)ccc3n2)C1=O 584629819 PENDSCQYRCMAID-FQEVSTJZSA-N 386.411 2.859 30 1 GFEF CC[C@H](C)C(=O)C1=C(O)[C@](O)(C(=O)/C=C/C(C)(C)O)[C@H](CC=C(C)C)C1=O 1642676718 UMZHVTLLWSASEJ-ICOHGRTJSA-N 378.465 2.596 30 1 GFEF N#Cc1ccc(Cn2cc(CSc3nnc(-c4cccnc4)o3)nn2)cc1 1911582194 MIQAOXNDJPIGJI-UHFFFAOYSA-N 375.417 2.935 30 1 GFEF C=C1C[C@@]2(O)O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@@H]32)[C@@](C)(O)CC[C@@H]1O 2356798182 OYQONVLDQLNXCY-QDALDZMESA-N 396.524 2.546 30 1 GFEF C=C(C(=O)OC)[C@@H]1C[C@H]2O[C@H]1C(=O)[C@H](C)CCC[C@]1(C)O[C@H]1CC[C@]2(C)O 2356801442 QQCAFBVCBVXNKI-DHSKETLKSA-N 380.481 2.567 30 1 GFEF Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN4[C@@H](C)CO[C@H]2[C@@H]34)cc1C 53177204 NABLYBLAFVWDDH-DRWCTHJISA-N 398.434 2.888 30 1 GFEF CN(C)CCOc1cccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1 101466693 VGDOMTMIELTXQK-SFHVURJKSA-N 379.485 2.753 30 1 GFEF C[C@@H]1CCC(/C=N/c2ccc(Br)cc2)=C2NC=C(C(=O)O)C(=O)N21 102204487 YQKYMQTZKGDJSS-OQOREVAYSA-N 390.237 2.946 30 1 GFEF CC[C@H](COC)Oc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1 169706406 HAGKOWDCINNCKQ-HRAATJIYSA-N 381.476 2.747 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C(=C\Br)CO 587874774 GKLIIXKSQIFRBL-CSKARUKUSA-N 377.065 2.927 30 1 GFEF CCOC(=O)[C@H](C#N)[C@]1(CC)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974589 KSEWTOMCYIHSIC-WUDNQAJYSA-N 386.782 2.525 30 1 GFEF N#CCNC[C@H]1CC[C@H](N2CN(C3CC3)C(=O)c3c[nH]c4nccc-4c32)CC1 1772614808 RSSBOIKGTPEZTD-SHTZXODSSA-N 378.480 2.569 30 1 GFEF C=CC(=O)N1CCC[C@@H](n2nc(C#CCC3CCCC3)c3c(N)ncnc32)C1 1772657353 LRBVSBBUJNACCD-MRXNPFEDSA-N 378.480 2.690 30 1 GFEF CC(C)=CC(=O)O[C@H](C1=C(C)C(=O)O[C@@H]1O)[C@@]1(C)C(=CO)C(=O)CC[C@@H]1C 2356532189 SYNHWIBLFFYPNA-VNPBSUJTSA-N 378.421 2.503 30 1 GFEF O=c1[nH]c(=O)n(-c2cccc3ccccc23)c(O)c1/C=N/N1CCCCCC1 5771216 MVIFQCSZANJKSV-HYARGMPZSA-N 378.432 2.595 30 1 GFEF CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)/C=C/C(C)=O)c3)c12 261108185 HQTLCRZKHLKYMC-BQYQJAHWSA-N 378.388 2.885 30 1 GFEF CC(=O)OCC(=CC(=O)O)C[C@@H]1[C@H](O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]21 2356562765 CSGYUQKSGDNUQY-VYRZABIKSA-N 390.476 2.899 30 1 GFEF Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccoc2)C(C)C)c1 27202694 ZKBAUVKUZNPEAU-UHFFFAOYSA-N 388.468 2.613 30 1 GFEF CNC(=O)COc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1 72170850 TVDIJIYQXBQHHO-UHFFFAOYSA-N 396.410 2.605 30 1 GFEF CN(Cc1nc2cc(Cl)nc(Cl)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928876 LBAWIMGFCIYUGM-UHFFFAOYSA-N 396.259 2.957 30 1 GFEF CC(C)(C)OC(=O)N=c1[nH]nc(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)s1 587024066 MPUYPKXBTJZDRD-UHFFFAOYSA-N 391.844 2.694 30 1 GFEF CC[C@H](C)N1C(=O)[C@]2(N=C1N)c1cc(C#N)ccc1CC21CCC(OC)CC1 169700392 VAMOVLHTXJXUHJ-NKXFQPRFSA-N 380.492 2.840 30 1 GFEF COc1ccc(C(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C)cc1OC 1857586439 ONHWBCLHUHTXQR-VQHVLOKHSA-N 379.409 2.511 30 1 GFEF O=C(CCCCCNc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O)NO 1857767756 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CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NCC(F)(F)F)nc2)cc1 113413861 APIHHKABDNVOOO-ZDUSSCGKSA-N 376.382 2.918 30 1 GFEF C=CC[C@H](Oc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC)C(C)=O 29340752 OXAYWGRIUZPWTG-KRWDZBQOSA-N 381.904 2.906 30 1 GFEF C=C1CC[C@@H]2O[C@]2(COC(C)=O)C[C@@H]2O[C@]23[C@H](C(C)(C)O)CC[C@]3(C)[C@H](O)C1 2356833082 JYBHORYWNFVZDR-SIRMXKIZSA-N 394.508 2.503 30 1 GFEF COc1ccc(S(=O)(=O)[C@H](Cc2cccc3ccccc23)C(=O)NO)cc1 84652365 HSBWZJKAIHGRCK-LJQANCHMSA-N 385.441 2.739 30 1 GFEF CC(C)(C)C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1 95555946 GCFQTXXNPYVOLQ-UHFFFAOYSA-N 398.429 2.871 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NO)c(O)c1 587880311 JCDJZEOQDROPPY-UHFFFAOYSA-N 393.226 2.528 30 1 GFEF CNC(=O)[C@H]1CC(=O)N(c2cccc(C#Cc3cc(Cl)ccc3OC)c2)C1 587904931 DYCAMBUUXDVZSF-INIZCTEOSA-N 382.847 2.847 30 1 GFEF C[C@H](NC(=O)[C@@H](CC(=O)[C@@H](S)Cc1ccccc1)Cc1ccccc1)C(=O)O 1772601766 XDSJNASITJRLKQ-CVAIRZPRSA-N 399.512 2.935 30 1 GFEF C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ncc([N+](=O)[O-])n1C 1857656803 XQVRSYIQMZOWJN-BTDLBPIBSA-N 390.399 2.876 30 1 GFEF C=C1[C@H]2C[C@H](C[C@H]1OC(=O)C(C)(C)[C@@H](C)O)[C@@]21CO[C@@]2(C[C@H](C)C(=O)O2)C1 103015809 ZRQVIGLTTXPLCI-UNIIZNBFSA-N 378.465 2.587 30 1 GFEF CC(=O)O[C@H]1CC=C(C)C[C@@H](OC(C)=O)[C@@H](C(C)C)[C@@H](OC(C)=O)[C@H]2O[C@@]12C 2356466504 IOLOFSHKLHMLAN-RLLAOZKESA-N 396.480 2.951 30 1 GFEF CS(=O)(=O)OCCCCCCCn1ccc2c1C(=O)c1cnccc1C2=O 71331705 XPTHFYMYUZFNHX-UHFFFAOYSA-N 390.461 2.585 30 1 GFEF CC(C)N(C(=O)[C@@]12[C@H]3[C@@H]4[C@@H]5[C@@H]3[C@@]1(C(=O)N(C(C)C)C(C)C)[C@@]5(C#N)[C@@H]42)C(C)C 195470126 IWZOZEDYLBRHMM-RHPUWCAYSA-N 383.536 2.909 30 1 GFEF COc1cc2c3c(c1)O[C@]1(COC(CN4CCCCCC4)=CC1=O)[C@@H](C2)C3=O 587441829 HRCOVMZNOWQBKK-HTAPYJJXSA-N 383.444 2.541 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2nc(O)[nH]c12 587888390 HFIPBFZUPKXWKU-UHFFFAOYSA-N 375.215 2.681 30 1 GFEF C=C(C)O[C@H]1[C@H](OC(C)=O)C=CO[C@@H]1C[C@@]1(C)NCCc2nc3ccccn3c21 962991460 WGCQWTGZORXAJY-HROGELHOSA-N 397.475 2.848 30 1 GFEF Cc1cccc2n1cc(COc1ccc(/C=N/NC(=N)N3CCCC3)cc1)[n+]2C 6071766 YSQIAQTWKULEGN-ZVHZXABRSA-N 391.499 2.605 30 1 GFEF Cc1ccc(S(=O)(=O)N[C@H](CC=O)CCCCNC(=O)OC(C)(C)C)cc1 40880479 CYXRSLBTKXKULA-INIZCTEOSA-N 398.525 2.926 30 1 GFEF CCc1ncnc(-c2ccc(C(=O)N(C)OC)cc2)c1C#Cc1ccc(N)nc1 148277707 CUVWRYOVGZYIIV-UHFFFAOYSA-N 387.443 2.716 30 1 GFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@]3(C)[C@@H](OC(=O)C(C)C)[C@H]12 2356739208 JQRXEYPXPKSNEA-QCBJHINXSA-N 378.465 2.692 30 1 GFEF COc1ccc(-n2nc(C#CCN(O)C(N)=O)cc2-c2ccc(C)cc2)cc1 1490470 ORCVGIFRMHFWMR-UHFFFAOYSA-N 376.416 2.978 30 1 GFEF N#Cc1c(NC(=O)c2cc(S(N)(=O)=O)ccc2Cl)sc2c1CCC2 29133053 BVJUNGBPMWQQFB-UHFFFAOYSA-N 381.866 2.662 30 1 GFEF NC[C@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884098 FKXDRNXJECVTJW-SFHVURJKSA-N 377.271 2.696 30 1 GFEF CCOc1ccc(-c2nc(C#N)c3ncn(CCO)c3n2)cc1C(F)(F)F 58487742 QHQDWAPRBHWGKK-UHFFFAOYSA-N 377.326 2.775 30 1 GFEF CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](OC=O)[C@H](O)[C@@H]1C(C)(C)CCC[C@@]21C 31959971 YWAFSTAPSPQVPP-HUUJSLGLSA-N 376.449 2.652 30 1 GFEF biogenic C=C(C)[C@H]1C/C=C(/C(=O)OCC)CC(=O)C[C@@]2(C)CC(=O)[C@@H](CC(=O)C1)O2 208387126 PKBFEZYKAXTJNJ-SUKMCTOESA-N 376.449 2.887 30 1 GFEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(C(N)=O)c(OC)cc3F)OCOC2=CC1=O 1857549385 WTVZWMIYFHBWAJ-OYMPBJRDSA-N 389.423 2.904 30 1 GFEF CCN(C(=O)c1cc(C)cc(OCCCON=C(N)N)c1)C1CCCCC1 27204420 IZEIMEVQDCNKKC-UHFFFAOYSA-N 376.501 2.764 30 1 GFEF CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](CC(C)C)C(=O)O 66076641 BGMGEBFRRQXAMB-IDILHLQKSA-N 377.481 2.781 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc(Cn2nnc(C(N)=O)c2C)cc1 587906202 UTFBGCCLMFKVIS-UHFFFAOYSA-N 380.835 2.796 30 1 GFEF Cn1ncnc1[C@H]1c2nnc(O)c3cc(F)cc(c23)N[C@H]1c1ccc(C#N)cc1 653798111 VHNFDPXVKYPFRU-SJORKVTESA-N 387.378 2.773 30 1 GFEF COc1ccc(S(=O)(=O)c2ccc3cccc(/C=C/C(=O)NO)c3n2)cc1 1772576462 ZJBRDFLGBKCPEH-VZUCSPMQSA-N 384.413 2.595 30 1 GFEF CC(C)c1s/c(=N\S(=O)(=O)c2cc(C#N)ccc2C#N)n(C)c1Cl 14944775 AAHQTPLPZUWINV-CYVLTUHYSA-N 380.882 2.896 30 1 GFEF N#Cc1ccccc1/C=C/c1c(N2CCN(Cc3ccsc3)CC2)c(=O)c1=O 49034008 RITXCCUFSHZLFB-AATRIKPKSA-N 389.480 2.708 30 1 GFEF CC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1[C@@H](C(=O)O)C[C@@H]2CCCC[C@H]21 72136575 DYLYXTDDXPNHHM-HAEOWDPNSA-N 398.569 2.716 30 1 GFEF N#Cc1nc(Cl)cc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c12 586920007 CQZCKGYIOVZHJW-UHFFFAOYSA-N 386.864 2.988 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/NC(=S)NC(C)(C)C)=CCC[C@@]1(C)O[C@@H]21 1911572488 URTDCBMFULZXCB-UWBAKREUSA-N 391.537 2.991 30 1 GFEF CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1ccc(O)cc1OC)[C@H](O)C2 2356800139 PSIWQVHAFPJMLL-WIYYLYMNSA-N 388.416 2.661 30 1 GFEF COc1ccc(N/C(=N/[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)NC#N)cc1 13742848 APPZRPVFEIBKLL-MOPGFXCFSA-N 391.431 2.679 30 1 GFEF N#Cc1nc(Cl)cc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc12 587127091 LZQGNTSOLDVSDO-UHFFFAOYSA-N 387.730 2.838 30 1 GFEF C=C1NC=C(C#Cc2cc(Cl)ccc2OC)C(=O)N1Cc1noc(CC)n1 587912076 AGCBLQZQVOHCAA-UHFFFAOYSA-N 384.823 2.633 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc(CSc2nncc(=O)n2N)cc1 587919541 QCIUVGQITVFKAX-UHFFFAOYSA-N 398.875 2.706 30 1 GFEF C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(C(C)=O)cc1 2356286024 JIAOAGDCBMPBQD-ZVDOUQERSA-N 384.524 2.839 30 1 GFEF COc1cc(/C=C\C(=O)CC(=O)C[C@@H](O)c2ccc(O)c(OC)c2)ccc1O 14444468 NKDVMZOMVJQUDC-WSGSOLELSA-N 386.400 2.780 30 1 GFEF endogenous,in-man C#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4F)cnc3c12 71294866 WBUGNEOKPPFOQE-UHFFFAOYSA-N 381.392 2.583 30 1 GFEF O/N=C(\NC[C@H]1CCCO1)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1 72184124 YQWDBARDUVILOI-GOSISDBHSA-N 379.420 2.964 30 1 GFEF CC(=O)O/C=C(/C=C/OC(C)=O)[C@H](C/C=C(\C)C#C[C@H]1OC1(C)C)OC(C)=O 166241330 ZPASDEJBHLWZLY-LGYZLACBSA-N 390.432 2.959 30 1 GFEF Cc1ccc(COc2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)cc1 169686492 JCRLBKDCFYLNQJ-FQEVSTJZSA-N 391.489 2.815 30 1 GFEF Cc1ccc(N2C3=C(C(=O)CCC3)[C@]3(O)C(=O)c4ccccc4[C@]23O)cc1C 299856166 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40860252 DXNVRTDACSRMDC-DJJJIMSYSA-N 376.428 2.746 30 1 GFEF COc1cc(-c2nc(S)nc(-n3nc(C)cc3C)c2C#N)cc(O)c1OC 96932365 CCRFZVIZWCNSSF-UHFFFAOYSA-N 383.433 2.829 30 1 GFEF COc1cc(C#C[C@](C)(O)c2nccs2)cc(-c2c[nH]c3c[nH]c(=N)nc23)c1 1857559371 QWIQEGZVTRHXAI-FQEVSTJZSA-N 391.456 2.762 30 1 GFEF CCC(=O)C=C(O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2 2356744773 IHAACFJGQDINAI-UHFFFAOYSA-N 382.368 2.738 30 1 GFEF CC(C)C(=O)O[C@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@H]12 15217224 UIKYAUSFWRLFDK-DWLFOUALSA-N 394.379 2.903 30 1 GFEF in-vitro C/C=C/c1ccccc1[C@@H]1[C@@H](CO)N(S(=O)(=O)c2cccc(F)c2)[C@H]1C#N 95668118 TUYPKGGJGYBQPE-BAQXVBHNSA-N 386.448 2.900 30 1 GFEF O=C(CCCCCCNC(=O)c1cnc(N2CCCc3ccccc32)nc1)NO 146426616 GHQQDUVSRVRUCT-UHFFFAOYSA-N 397.479 2.747 30 1 GFEF COC(=O)Nc1nc2cc(S(=O)(=O)c3c[nH]c4ccc(C#N)cc34)ccc2[nH]1 299827835 PTYCOVIZYRWWJS-UHFFFAOYSA-N 395.400 2.927 30 1 GFEF Cc1nn([N+](=O)[O-])c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881226 IZNCAMMAWZVCJQ-UHFFFAOYSA-N 381.219 2.557 30 1 GFEF Cc1cc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[n+]1[O-] 587888735 PYTWKJJTLACCMC-UHFFFAOYSA-N 394.214 2.554 30 1 GFEF C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356317279 CSYAJIPJLFSCNO-SCTDSRPQSA-N 393.453 2.711 30 1 GFEF Cc1c(Br)c(O[C@H](C)[C@@H]2O[C@H]2N)c(Br)c2c1CCN2 2356788721 CJMUVRQAZKXATD-IYJJDOBESA-N 392.091 2.939 30 1 GFEF C/C(=N\C#N)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 40567329 LHUNVWUTENHQJA-INIZCTEOSA-N 394.410 2.555 30 1 GFEF CN1[C@H]2CC[C@@H]1[C@H](N(CCS)CCNCCS)[C@@H](c1ccccc1)C2 84757894 WJGBXUUXVIPLPZ-MTQWCTHYSA-N 379.639 2.757 30 1 GFEF in-man C[C@]1(c2cn(CC(=O)O)nn2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963197327 SNNHZSHPRZGYPM-SIKLNZKXSA-N 387.443 2.749 30 1 GFEF C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(SC)c1 2356314299 YFPKXEWXEDDTGO-SCTDSRPQSA-N 386.565 2.805 30 1 GFEF C/C(=N\NC(=S)N(Cc1ccccn1)Cc1ccccn1)c1cnccn1 33493226 OHUPQINJOLRADC-BUVRLJJBSA-N 377.477 2.568 30 1 GFEF C=CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82208456 WQLJMBPLTRJWGF-GOSISDBHSA-N 390.443 2.529 30 1 GFEF COc1cc(/C=C/C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)ccc1O 102218387 BDQAAUMNOHRYQO-XMFMUOABSA-N 383.356 2.762 30 1 GFEF C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(C)=O)C[C@@H]12 238779751 NIHMDFVWEAVUQZ-TUYITFMESA-N 396.524 2.954 30 1 GFEF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 586941009 MLFJGKGEGBYTBQ-SREVYHEPSA-N 377.429 2.705 30 1 GFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccccc3[nH]2)cc1 586959711 SYWXHLNCZPLIMQ-UHFFFAOYSA-N 390.461 2.810 30 1 GFEF COC(=O)c1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888755 ACSOKKVWBRMTRD-UHFFFAOYSA-N 377.227 2.885 30 1 GFEF CC(=O)[C@H](C)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@@]2(C)O[C@@H]12 2356798431 PHFALJYXJJZRDH-BNVVNTKHSA-N 394.379 2.698 30 1 GFEF CCOC(=O)[C@@]1(CC#N)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963186470 QPWLBGADDIMMLF-WFASDCNBSA-N 390.745 2.630 30 1 GFEF CC[C@@H](C)C(=O)C1=C(O)[C@@](O)(CC=C(C)C)[C@@](O)(C(=O)CC=C(C)C)C1=O 1642676716 UKRMISUTOPLQPG-PUCZYUMASA-N 378.465 2.740 30 1 GFEF COc1cc(O)c2c(c1C(=O)C=Cc1ccc(O)cc1)O[C@@H](C(C)(C)O)[C@H]2O 2356378058 UUOVFPDXGVDPEN-AZUAARDMSA-N 386.400 2.568 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C(=CCO)COC)[C@@H]12 2356424351 OTWFEXKPUVHGDY-QRVBRYPASA-N 376.449 2.638 30 1 GFEF C[C@@H](C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O 2356557750 AIHZGBQMMTZCDW-CCIMHEPRSA-N 376.493 2.797 30 1 GFEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1C=C(CO)CC[C@@H]1[C@@H](C=C(C)C2=O)C1(C)C 2356396902 ZDVFOCHEADVHOQ-SJXOJBSRSA-N 376.493 2.805 30 1 GFEF CCCc1cn(C[C@H]2CC3=C(C(=O)c4c(OC)cccc4C3=O)[C@@H](C)O2)nn1 103236807 IGMYANHHZCUVAX-TZMCWYRMSA-N 381.432 2.792 30 1 GFEF CCCCCCC[C@H]1O[C@@H]1[C@H](OC(=O)c1ccccc1)C(=O)NCC(=O)OC 1772648765 PNULFYWLISOGMD-NEWSRXKRSA-N 391.464 2.629 30 1 GFEF COc1cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc1-c1ccccc1 169708177 NZXBWIWZPHLDIZ-LJQANCHMSA-N 377.462 2.604 30 1 GFEF C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC2(c3ccc(F)cc3F)COC2)C1=O 1857552356 KMVJVVDMQAMSDJ-FQEVSTJZSA-N 397.381 2.572 30 1 GFEF COc1cccc(CN2C[C@H](F)[C@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)n1 2356315798 LPIAZQZPYWOQPX-MAUKXSAKSA-N 381.411 2.577 30 1 GFEF O=C(N[C@H]1CCCS[C@H]2CCC[C@@H](C(=O)O)N21)[C@@H](S)Cc1ccccc1 28528526 WSDIIIJALODSSH-NXOAAHMSSA-N 394.562 2.762 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CC=C[C@](C)(O)CC=C[C@@H](C)[C@H]2OC(C)=O 2356813738 BUCLYWAHMRNCQH-IMXKQLRVSA-N 390.476 2.857 30 1 GFEF CC[C@H](C)C[C@H](C)C(=O)O[C@]1(C)C(=O)C=C2C=C(/C=C\C(=O)O)OC=C2C1=O 85998275 OLWIMRNZAPOZHB-ZCRKADADSA-N 388.416 2.878 30 1 GFEF Cc1nn(-c2ccc(-c3nnc(S)o3)cc2)c(=O)n1/N=C/c1ccc(F)cc1 98085120 AVQBFIBWSUNODX-KEBDBYFISA-N 396.407 2.702 30 1 GFEF Cc1ccc([C@H]2C3=C(NN/C3=C3\C=CC=CC3=O)C(=O)N2Cc2ccncc2)cc1 104028006 BHTKFDQNZXUDFA-WVLWKRQNSA-N 396.450 2.785 30 3 GFEF Cc1cccc(S(=O)(=O)[C@]2(CC#Cc3ccccc3)SC(=O)NC2=O)c1 26024526 REFMCMJSQNVVPM-IBGZPJMESA-N 385.466 2.890 30 1 GFEF CCO[P@@](=O)(c1ccc(F)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO 58537907 NQYWUYPYYFALAI-QLXKLKPCSA-N 378.340 2.613 30 1 GFEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(CN2CCC(O)CC2)no1)NO 28701860 CNCCOKWVHLGWLA-MRXNPFEDSA-N 394.516 2.756 30 1 GFEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C#N)[nH]1 587880687 XWPZJJZUHIVZOD-UHFFFAOYSA-N 390.226 2.690 30 1 GFEF C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CCC)c1=O 13776405 FFFABWVTHTUZHH-MDZDMXLPSA-N 382.851 2.764 30 1 GFEF COc1cccc(N/C(C)=[N+](/C)CCNS(=O)(=O)c2ccc(Cl)cc2)c1 15952871 URSYVFXHAXNGEX-UHFFFAOYSA-O 396.920 2.800 30 3 GFEF Cn1cnc2c(Nc3ccc(/C=C/C(=O)NO)cc3)nc(N3CCCCC3)nc21 1857551516 LFGIWIWGUKHZSX-JXMROGBWSA-N 393.451 2.616 30 1 GFEF COCC/N=c1\scc(-c2cccs2)n1N/C=C1\C=CC(=O)C(O)=C1O 100437276 CABJYNRKGGJTLH-QHBXHPCCSA-N 391.474 2.719 30 1 GFEF COCCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccc(C#N)cc1 82158932 XNGNCCFSVSFETK-IYBDPMFKSA-N 393.491 2.874 30 1 GFEF CCn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1CC#N 587881731 YRUJANZUNSJTIS-UHFFFAOYSA-N 375.259 2.986 30 1 GFEF C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C\[C@@H](C)C1 169304763 WOFFENQLRMDHKE-AWJXAEAHSA-N 380.481 2.700 30 1 GFEF COc1cc([C@@H]2C(O)=CC(=O)[C@@H]2[C@@H](O)c2ccc(OC)c(OC)c2)ccc1O 1857557956 KTGSKPDLLMSGLO-HKBOAZHASA-N 386.400 2.876 30 1 GFEF O=C(CO/N=C1\c2ccccc2-n2c1nc1ccccc1c2=O)Nc1ccccn1 26383645 JBIPPAPNLUJMHM-LHLOQNFPSA-N 397.394 2.502 30 1 GFEF N#Cc1ncc2nc1OCCCCOc1cc(O)c(Cl)cc1NC(=O)N2 28963260 LBIUHSYVFSGYOS-UHFFFAOYSA-N 375.772 2.903 30 1 GFEF CN(Cc1nc2cc(Cl)nc(C#N)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929028 PNMFPBZYWMSRKT-UHFFFAOYSA-N 396.259 2.957 30 1 GFEF CC(=O)N1CCN(C(=S)SCC2=C(C)C(=O)c3ccccc3C2=O)CC1 1857638374 DAYQYMYWUGOKOG-UHFFFAOYSA-N 388.514 2.564 30 1 GFEF N#Cc1cccc(CCN2COc3cc4c(cc3C2=O)O[C@H]2CCCN2C4=O)c1 72173538 RRBMOWMKYKFXAW-FQEVSTJZSA-N 389.411 2.548 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C(=O)N2CCN(C)C 587909593 ZTBFSNOKESNZLJ-UHFFFAOYSA-N 382.847 2.839 30 1 GFEF O=[S@](CC#Cc1ccccc1C#CCO)c1c(F)c(F)c(F)c(F)c1F 1857647315 RRDSHWVBYYATSP-AREMUKBSSA-N 384.325 2.885 30 1 GFEF CC(=O)OC[C@]1(O)CC[C@@]23C[C@H]1C=C2CC[C@@H]1[C@](C)(C=O)[C@@H](O)CC[C@@]13C 2356325510 PGBAVWJFPORILI-UKUMXFBISA-N 376.493 2.783 30 1 GFEF C[C@H]1CCC(/C=N/c2cccc(Br)c2)=C2NC=C(C(=O)O)C(=O)N21 102186386 UDHKVTQWHPJKMY-WHGJXMNKSA-N 390.237 2.946 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@@H]3C[C@H](OC[C@@H](C)CC)[C@H]12 2356579420 BPVCNQNOCXFHEB-PENDUZEYSA-N 378.465 2.955 30 1 GFEF C#CCOc1c(OC)cc2c3c1-c1cc(NC(N)=O)ccc1C[C@H]3N(C)CC2 1911577324 XSQCIGZAAGBMFI-QGZVFWFLSA-N 377.444 2.950 30 1 GFEF CN1CCN(c2ccc(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)c3)cc2)CC1 43203080 BVQUNILVJJVJFX-YDWXAUTNSA-N 391.471 2.853 30 1 GFEF Cc1nn(C)c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)[nH]nc12 587890358 CAGPZLIMZILRGO-UHFFFAOYSA-N 376.247 2.622 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1C(=O)NCC2 587888190 JIXDCSUWDBOJDW-UHFFFAOYSA-N 387.266 2.990 30 1 GFEF Cc1cc2c(cc1O)[C@@H]([C@H](C=O)c1ccnc3ccccc13)N[C@H](C(=O)O)C2 963558099 ZSKOIIFIIKULTR-LMNJBCLMSA-N 376.412 2.872 30 1 GFEF COC(=O)C1=CC(C)(C)C[C@H](C[C@H]2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O 1772648957 DCGXLJHQAFXMII-STQMWFEESA-N 376.449 2.806 30 1 GFEF CC(C)C[C@@H](CC(=O)NO)C(=O)N[C@@H]1CCCCCCCCCCNC1=O 26578244 XFGIFJUQKCBBBD-DLBZAZTESA-N 383.533 2.670 30 1 GFEF C[C@@H]1N=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc2N(C)C1=O 40430189 URBKTLVNKHMUNZ-INIZCTEOSA-N 389.455 2.916 30 1 GFEF CCN/C(=N\S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1C[C@@H](CC)C=N1 72123410 MIENTKMPXVXICZ-JTQLQIEISA-N 377.297 2.975 30 1 GFEF COc1cc2c(cc1OC)[C@H]1CN/C(=C\C(=O)c3cccc(F)c3)C(=O)N1CC2 96934316 JEVMDCYHIZLHCL-UWKDKTGGSA-N 396.418 2.639 30 1 GFEF Cc1ccccc1NC1=C/C(=N/NC(N)=S)C(=O)N=C1Nc1ccccc1C 169341069 ZSBIBDLKHDVVHW-UQQQWYQISA-N 392.488 2.839 30 1 GFEF C/C(=C\CC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(CO)=CC2=O)CO 535386623 JFWIMUNOFLJXJN-LNMFWHCUSA-N 376.493 2.768 30 1 GFEF in-vitro C/C(=N\N=C1/SCC(=O)N1CN1C(=O)c2ccccc2C1=O)c1cccs1 653786019 RJHYNHHFEUEDHM-IVUIJMHVSA-N 398.469 2.657 30 1 GFEF COC1=C[C@H](C)[C@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O 100780187 IOSXSVZRTUWBHC-DJFCUZIKSA-N 388.460 2.819 30 1 GFEF endogenous,in-man CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1C(C)(C)O 219519950 NUCXLFSCLHNQLV-UHFFFAOYSA-N 397.450 2.570 30 1 GFEF COC(C)(C)c1ccc(Nc2nn([C@H]3CC[C@@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1 221822031 OOWWQGXBGSZUGD-QBIMZIAESA-N 397.479 2.833 30 1 GFEF CC(=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 253977311 FAOZLTXFLGPHNG-HFZMUIJUSA-N 376.468 2.923 30 1 GFEF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1 587202131 AFTWPFCWDJFMQG-UHFFFAOYSA-N 388.391 2.613 30 1 GFEF Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587887537 QWBHJVATQQBJPW-UHFFFAOYSA-N 379.203 2.589 30 1 GFEF CC#CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1 64514000 VRNJPDDSMMLWSW-MRXNPFEDSA-N 392.484 2.745 30 1 GFEF C=CCNC(=O)[C@H](CCCC)N(CCCn1ccnc1)C(=O)c1cccnc1 28952881 LOGOPEDJSQXXIS-IBGZPJMESA-N 383.496 2.672 30 1 GFEF C=CCNc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2)ccc1=O 25964227 PJHKRWSGGZHJAJ-IBGZPJMESA-N 393.443 2.773 30 1 GFEF CO/N=C(/c1ccc(Cl)cc1)[C@@H](CN1CCN(c2ccccn2)CC1)OC 38147623 QCUYOTOCPIEGQR-HBWVRPOVSA-N 388.899 2.923 30 1 GFEF N#Cc1cc([C@H]2CNCCO2)ccc1NC(=O)c1ccn(-c2ccc(F)cc2)n1 149915050 WSLLYGXCNYEFLW-HXUWFJFHSA-N 391.406 2.796 30 1 GFEF C=C1CC[C@H](OC(=O)/C=C/[C@@H](O)[C@H](C)O)[C@H](OC)[C@H]1[C@@]1(C)O[C@H]1CC=C(C)C 1772572048 NCKMLMSPPSWVIH-CDBASJRESA-N 394.508 2.691 30 1 GFEF C[C@H](c1ccc(F)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13735656 XXIGJGUCZPOAQV-PJSAGSTRSA-N 391.464 2.993 30 1 GFEF O=C1C(NC2CCCC2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21 169333479 GRHVPIGVENWBAD-UHFFFAOYSA-N 396.468 2.788 30 1 GFEF COC(=O)/C(O)=C/C(=O)c1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1 102253988 VJPHLAWAISNYPM-JQSBCDPJSA-N 383.356 2.547 30 1 GFEF COC(C)(C)c1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1 220673408 WVIMYKAIQXCCSA-DYVFJYSZSA-N 383.452 2.708 30 1 GFEF O=C1C=C(c2ccc3[nH]nc(-c4cc(N5CCOCC5)ncn4)c3c2)CCC1 225528900 ALUJFNAKZXINMX-UHFFFAOYSA-N 375.432 2.993 30 1 GFEF Cc1cnc(N)c(C/N=C(/NC#N)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n1 473153361 AXSDPQNHGXRWSS-UHFFFAOYSA-N 396.455 2.753 30 1 GFEF CCc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)n1 587881415 LFZHUQCZAIERTL-UHFFFAOYSA-N 392.242 2.754 30 1 GFEF CS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587895792 IZOIDAJPCPRKGL-UHFFFAOYSA-N 397.283 2.502 30 1 GFEF C=C(NNc1ccccc1)[C@@H]1C(=O)OC(C)=C[C@@]12NCCc1ccc(O)cc12 963343827 XAVJRVVNUKCGQA-IRLDBZIGSA-N 377.444 2.940 30 1 GFEF COc1cc2ncc3c(c2cc1O)n(-c1c(F)cc(C#N)cc1F)c(=O)n3C 145793905 IVQCNHHHHJROOY-UHFFFAOYSA-N 382.326 2.741 30 1 GFEF CCCCC#C[C@H]1C=C[C@@H](Oc2cc(OC)c(OC)c(OC)c2)[C@@H](CO)O1 169295577 YXOBPFNNYFYATC-XAUMDUMWSA-N 376.449 2.969 30 1 GFEF C=C(F)C[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1 205347429 OLYCJZWCGNXHMV-QGZVFWFLSA-N 394.424 2.608 30 1 GFEF O=C1C=C(Nc2cccc(C(=O)O)c2)C(=O)C=C1Nc1cccc(C(=O)O)c1 299830175 NMQDJDPXNQLNKZ-UHFFFAOYSA-N 378.340 2.527 30 1 GFEF COc1ccc(CN2CC[C@@]3(CCc4ccc(C(=O)NO)cc4C3)C2=O)cc1 1857549694 ZGVCBWCBWCIKHX-JOCHJYFZSA-N 380.444 2.722 30 1 GFEF NC(=S)N/N=C1\C(=O)N(Cc2ccc(Br)cc2)c2ccccc21 103307513 JONOPQMLXHNLIH-RGEXLXHISA-N 389.278 2.533 30 3 GFEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)O 95099174 GBUOICISJGZDNG-WNSDDWSPSA-N 398.521 2.886 30 1 GFEF biogenic,in-vitro CC(C)N(C(=O)[C@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@]1(C(=O)N(C(C)C)C(C)C)[C@]5(C#N)[C@@H]42)C(C)C 254216411 IWZOZEDYLBRHMM-ISAOZTPUSA-N 383.536 2.909 30 1 GFEF CC(=O)OC[C@]1(O)CC[C@@]23C[C@H]1C=C2CC[C@@H]1[C@](C)(C=O)[C@H](O)CC[C@@]13C 2356325508 PGBAVWJFPORILI-OWLUANBVSA-N 376.493 2.783 30 1 GFEF COC1=CC(=O)c2cc3c(cc2C1=O)C(=O)[C@]1(O)OC[C@]2(C)CCC[C@@]3(C)[C@@H]21 2356379702 FYMHBDYBAOKOHD-MBDNFAEBSA-N 382.412 2.575 30 1 GFEF Cc1c(Br)c(O[C@H](C)[C@@H]2O[C@@H]2N)c(Br)c2c1CCN2 2356788723 CJMUVRQAZKXATD-RWAWWYONSA-N 392.091 2.939 30 1 GFEF C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)C[C@H]3O[C@]312 2356470141 PFFUWYWDOKFCQX-CFUVOMRBSA-N 388.504 2.736 30 1 GFEF COc1ccc2c(c1)cc(C1(O)C=CC(=O)C=C1)n2S(=O)(=O)c1ccccc1 28117935 YXFKCAOTBBOXGT-UHFFFAOYSA-N 395.436 2.770 30 1 GFEF C[S+](C)CCC(=O)Nc1ccc(OC[C@@H](O)COc2ccccc2)cc1 26991462 OSUFIOQSIOBMRM-KRWDZBQOSA-O 376.498 2.712 30 1 GFEF CC(C)CN(C)C(=O)c1cnc(N2CCOCC2)nc1-c1ccc(C#N)cc1 82159727 WIJMAQMRYNQFDI-UHFFFAOYSA-N 379.464 2.580 30 1 GFEF C=C(C#CC=C(C)C)[C@@H](O)C[C@H](OC(C)=O)C(=C\OC(C)=O)/C=C/OC(C)=O 136537099 KTLJSLFVXZGFGF-NUFQEEAKSA-N 390.432 2.719 30 1 GFEF C=CCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1)CN2 82208469 SLOFFKFLHBHLQR-GOSISDBHSA-N 392.434 2.962 30 1 GFEF COc1cccc(C#Cc2ccc([C@H]3[C@@H](C#N)N(C(=O)C4CC4)[C@@H]3CO)cc2)c1 95896267 XHQOXFZXUIGNTK-ZLNRFVROSA-N 386.451 2.684 30 1 GFEF Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc12 1772627670 FKONMHGNDAFPBS-UHFFFAOYSA-N 386.341 2.649 30 1 GFEF COc1ccc(/C=C2\CC[C@@H](CNc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1638118 IPSNMSUXQQGRPK-STTHAQSSSA-N 386.473 2.817 30 1 GFEF COCCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccccc2F)n1 82151616 ZJUACOXSUWZXLT-UHFFFAOYSA-N 396.426 2.611 30 1 GFEF O=C1CC[C@@]2(C=CNC3=C2C2=NCCc4c[nH]c(c42)C3=O)C=C1Br 39031937 OPJMUCWJTABMGQ-GOSISDBHSA-N 384.233 2.555 30 1 GFEF biogenic C[C@H]1O[C@@H](CC(=O)O)Cc2c1c(O)c1c3c(c4n(c23)[C@@H]([C@@H](C)O)CC4)C=CC1=O 13367185 AWMWNWIBOOYESP-ZHSDAYTOSA-N 397.427 2.902 30 1 GFEF in-vitro CC/N=C(\N)Nc1ccc(NC(=O)Nc2ccc(N/C(N)=N/CC)cc2)cc1 169331917 NSULIRFBJNQDES-UHFFFAOYSA-N 382.472 2.824 30 1 GFEF COc1ccc(C#C[C@](C)(O)c2nccs2)cc1-n1ccc2c[nH]c(=N)nc21 1857589398 JGLWFMKRJKTWCS-FQEVSTJZSA-N 391.456 2.557 30 1 GFEF Cc1coc2cc3oc(=O)c(CC(=O)N=C4N=c5ccccc5=N4)c(C)c3cc12 2356307964 HCRUBNLPIORXBO-UHFFFAOYSA-N 385.379 2.534 30 1 GFEF CC(=O)O[C@@H]1C2=CC3=C(CO)C(=O)CC[C@]3(C)CC[C@]2(C)[C@@H](C(C)C)[C@H]1O 2356405379 RMTWHDQPUKBGIN-POHUPDAJSA-N 376.493 2.949 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-n2cnnn2)c1 587882021 JPOREDRYDPWWNC-UHFFFAOYSA-N 386.242 2.680 30 1 GFEF N#Cc1cc(Br)c2[nH]c(CSc3nc(O)cc(O)n3)nc2c1 586966198 AUBHOOLPUWNVNN-UHFFFAOYSA-N 378.211 2.691 30 1 GFEF C=CCCn1cc(-c2cnc(C)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O 1857559674 KQBSVASSAQIRTH-UHFFFAOYSA-N 392.459 2.749 30 1 GFEF C=C(C)COc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1 1857643035 SOGGDMKGQXEEPD-UHFFFAOYSA-N 379.445 2.606 30 1 GFEF COc1cc(C(=O)/C(C#N)=N/Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 1857772248 FKCGQBAMUJGQDS-KGENOOAVSA-N 384.348 2.795 30 1 GFEF O=C1C[C@H]2O[C@H](COCc3ccccc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1 40953175 AOWGZOCUPHAWLJ-QZMQVMSPSA-N 390.391 2.662 30 1 GFEF CC1CN([C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccccc4)n3)[C@@H](C#N)C2)C1 222975415 BWWOFWYSRHPEBJ-AYBZRNKSSA-N 378.480 2.911 30 1 GFEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H](OC(=O)C[C@](C)(O)CC)/C(C)=C/CC[C@@]1(C)O[C@H]21 238745733 NXPRFOOHJTWPQI-LDDDZVFESA-N 378.465 2.835 30 1 GFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@H]12 2356430587 WBRQQRMCYXDWBZ-GCTJQDQYSA-N 376.449 2.612 30 1 GFEF C#Cc1cc(OC2CCOCC2)cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1 14953269 ZWQVDURIYFGIDM-HXUWFJFHSA-N 393.443 2.748 30 1 GFEF C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccccc1[N+](=O)[O-] 27556309 GRYMVFOMIQTROS-LLVKDONJSA-N 392.393 2.906 30 1 GFEF O=C(O)c1cccc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1 72125042 FKSJWWYXAUHHOQ-UHFFFAOYSA-N 378.409 2.980 30 1 GFEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(C(=O)ON3C(=O)CCC3=O)c1)O2 587390717 HZWSDXQJIJYGQQ-KRWDZBQOSA-N 394.383 2.505 30 1 GFEF O=C1C=C[C@]23C(c4ccccc4)=CC(=O)N2[C@H](c2ccc(F)cc2)C(=O)N[C@@H]3C1 1857632817 CKQNKAGSAATERX-KJXAQDMKSA-N 388.398 2.559 30 1 GFEF C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@](O)(CO)CC(OC)=C[C@@H](C)C1 2356683497 WOFFENQLRMDHKE-DJXDEVDJSA-N 380.481 2.700 30 1 GFEF CN1CCN(c2ccccc2C(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)CC1 45258694 ZKDOOSWOHHDHEP-DCIPZJNNSA-N 391.471 2.853 30 1 GFEF CCC[C@]1([C@H](NC(=O)OC)C(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21 49072552 CJJUYBMNRYUOPU-XLIONFOSSA-N 385.420 2.725 30 1 GFEF N#Cc1ccc2c3c(n(CCCN4CCOCC4)c(=O)c2c1)-c1ccccc1C3=O 95594977 FZBCOKCSHBGUCP-UHFFFAOYSA-N 399.450 2.807 30 1 GFEF C=C(C)[C@H]1CCC2=C[C@@H](C[C@](C)(O)[C@@H](O)c3cc(C(=O)OC)c(o3)C1)OC2=O 207138333 NXFUEBZDOHEWDK-TVVYHTAVSA-N 390.432 2.621 30 1 GFEF CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C)cc2)cc1)C(=O)NO 473171786 VRENBLQTQOXDJG-KSSFIOAISA-N 376.478 2.860 30 1 GFEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C(=O)O 587887195 FHMIYEZVEGQPSQ-UHFFFAOYSA-N 393.226 2.806 30 1 GFEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC=C1C(=O)OC[C@@H]1OC(C)=O 2356332239 BIBPDMPNXWHNPK-KFTRMCEUSA-N 392.492 2.533 30 1 GFEF C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F 27554915 ILEWHNIGBOCHFV-SNVBAGLBSA-N 394.334 2.801 30 1 GFEF COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)NC(=N)N(C)C2=O)c1 64512890 IXGXVDWUAASEAH-OAQYLSRUSA-N 399.397 2.526 30 1 GFEF C=C1CC/C=C(/COC(C)=O)C[C@@H](OC(C)=O)[C@H](C(C)C)[C@H](OC(C)=O)C1=O 40409594 XFOYHMKDRKVKPJ-NRYJDXOVSA-N 394.464 2.921 30 1 GFEF CC[C@@H](O)[C@@H](C)/C=C/C=C/C(=O)[C@H](C)C[C@H](C)C(=O)[C@@H](C)[C@H](O)CC(=O)O 238772761 GGFTVZWFTCNLDF-GDJXLVMZSA-N 382.497 2.778 30 1 GFEF O=C(N[C@]1(CO)CSC2=C1C(=O)c1ccccc1C2=O)c1ccc(Cl)cc1 473111272 ADXWLOWWRZGUIM-HXUWFJFHSA-N 399.855 2.881 30 1 GFEF CCCCCCCC[C@@H](O)[C@H](CO)NC(=O)Cc1ccc(OC)c(OC)c1 44069798 ZVZNJAYYQBKFTQ-ZWKOTPCHSA-N 381.513 2.835 30 1 GFEF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNC[C@H](O)c1ccccc1 82051886 JVUZHTFMWZBZKT-WEJLNQNGSA-N 385.504 2.837 30 1 GFEF CCc1ncnc(-c2ccc(C(=O)NC)c(F)c2)c1C#Cc1ccc(N)nc1 148807311 WRDDAEKBXHIFAY-UHFFFAOYSA-N 375.407 2.582 30 1 GFEF C=CCc1c(-c2ccccc2)n(C2=NNC(=S)N[C@H]2N)c2ccc(OC)cc12 169346630 XKKZLJIBDCKKBT-LJQANCHMSA-N 391.500 2.970 30 1 GFEF C[C@](CCc1ccc(OCCC2CCCC2)cc1)(C(=O)NO)S(C)(=O)=O 169686591 PBOLLEPAEFJGKR-IBGZPJMESA-N 383.510 2.887 30 1 GFEF COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]2(C)C1=O)[C@@]34C 238772349 BDQNCUODBJZKIY-OYAZLYKZSA-N 390.476 2.611 30 1 GFEF C=C1[C@H]2C[C@@]3([C@H](CC2=O)[C@@]24[C@@H]5[C@@H]3C[C@H]2[C@@](C)(CC[C@H]4O)CN5CC)[C@@H]1OC(C)=O 2356783469 LJYVUWQWNJKRNS-DEEKBHJQSA-N 399.531 2.571 30 1 GFEF CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1C#N 13559135 FJUQPIPEPXJSEA-AWEZNQCLSA-N 391.472 2.755 30 1 GFEF C=CCN1CCC[C@H]1CNC(=O)c1c(O)c(OC)cc(Br)c1OC 34343076 QSMBPKWYIRFETR-NSHDSACASA-N 399.285 2.552 30 1 GFEF C[C@H](O)CN1CNc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21 40957431 JWXLYZSXJLUCEI-VIFPVBQESA-N 379.251 2.837 30 1 GFEF O/N=C(\NCCN1CCOCC1)c1cccnc1Oc1ccc(F)c(Cl)c1 72182174 QOUMVBIHNYMWDV-UHFFFAOYSA-N 394.834 2.724 30 1 GFEF C[C@]12CN(O)C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O 169723822 OTDHQSUHDPNLBY-CALCHBBNSA-N 395.337 2.944 30 1 GFEF CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@]45O[C@H]4C(O)=C(C(N)=O)C[C@]5(C)[C@@H]3CC[C@]12C 261099396 FZSGGHGGAOXTIP-AXYHVEFHSA-N 389.492 2.999 30 1 GFEF COCCN1C=CC(=O)[C@@]2(c3cccc(Br)c3CCN2C)[C@@H]1C 963282154 WIDIRVHSPPHYLM-UGSOOPFHSA-N 379.298 2.566 30 1 GFEF C=C(C)[C@H](O)C[C@H](OC(C)=O)[C@H](C)[C@@H]1C[C@H](O)C(=C)[C@@H]2C=C[C@H](C)[C@H]2[C@H]1O 2356442501 DXNGDDJOCQONSG-TXZVPSNCSA-N 378.509 2.618 30 1 GFEF C=C1CC[C@@H]2[C@H](COC(C)=O)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC(=O)c1ccoc1 2356477879 LHXIWIPXYXQBOU-DADBAOPHSA-N 376.449 2.746 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(OC)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@H]12)O3 2356479100 CKIYXPLLXPJWGV-SHTNYLHPSA-N 394.464 2.539 30 1 GFEF C=C1C(=O)O[C@H]2C[C@]3(COC(C)=O)C=COC=C(COC(=O)C(C)C)[C@@H]3C[C@H]12 238753024 XZXVQHIRWDNIBV-WKRCXCSHSA-N 390.432 2.671 30 1 GFEF C=C1[C@H]2C[C@H](C[C@H]1OC(=O)C(C)(C)[C@H](C)O)[C@@]21CO[C@@]2(C[C@H](C)C(=O)O2)C1 254094758 ZRQVIGLTTXPLCI-INXBXLBNSA-N 378.465 2.587 30 1 GFEF N#Cc1cccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c12 587024034 KZDIGKIEJURMBD-UHFFFAOYSA-N 375.417 2.919 30 1 GFEF CC(C)NC(=N)N/C(N)=N/OCCCOc1ccc(C(F)(F)F)cc1Cl 28476794 MDQXIRVPHPDMGM-UHFFFAOYSA-N 395.813 2.896 30 1 GFEF C[C@@](CCc1ccc(COc2ccc(F)cc2)cc1)(C(=O)NO)S(C)(=O)=O 169708240 NGIWEYFFESFFPE-LJQANCHMSA-N 395.452 2.646 30 1 GFEF COc1ccc(/C=N/OCCC(=O)N2CCOCC2)cc1OC1CCCC1 299834627 UXHPOVWITCBUJF-RCCKNPSSSA-N 376.453 2.616 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ncnc(O)c2c1 587888563 OOGNJNVDSTZQQD-UHFFFAOYSA-N 387.226 2.748 30 1 GFEF Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4CC[C@H](C3)N4c3cccc(F)c3)n2)cn1 1911586446 BASGXOKNBSTXMA-KDURUIRLSA-N 389.438 2.745 30 1 GFEF C[C@@H](C#Cc1ccncc1)n1nc(O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O 28656035 GZXZHEGMUIPFJM-NSHDSACASA-N 392.802 2.605 30 1 GFEF N#C[C@H](Cc1ccc(-c2cnc(Cl)cn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219323509 JGOVHYJPZVPVCA-YGTYGHESSA-N 399.857 2.627 30 1 GFEF CC(C)(C)C(=O)OCO[P@](=O)(NCc1ccccc1)[C@@H]1CCCN(O)C1=O 1911572366 ZRGOVAHUIMPWHY-RXAIFQJESA-N 398.396 2.913 30 1 GFEF C/C(=N\NC(=N)N)c1ccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1 95920524 ZKHRFTLMLVMQMS-AUEPDCJTSA-N 379.380 2.535 30 1 GFEF in-vivo CN(C)c1ncc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880935 CQSGHJKSGYYQGL-UHFFFAOYSA-N 377.275 2.747 30 1 GFEF COC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(OC)=CC1=O 587812072 PEQAQKHHNSUOKB-XLFHBGCDSA-N 382.229 2.961 30 1 GFEF C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2ccc(C#N)cn2)ccc1F 169702973 GNZDJABHDPTECH-RBUKOAKNSA-N 385.374 2.633 30 1 GFEF CC(C)n1cc(-c2ccc(C[C@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1 219296254 KPULTUVWNZBBGM-SFFNPBHPSA-N 395.482 2.961 30 1 GFEF N#Cc1ccc2[nH]cc(CCCN[C@H]3COc4ccc5c(c4C3)C(=O)NC5)c2c1 45385601 RQESDRFAXQLNBU-QGZVFWFLSA-N 386.455 2.809 30 1 GFEF C=C1C(=O)C[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\COC(=O)[C@H](C)CC)CC[C@@H]1OC 238735603 MOOAAMZCSPTBDJ-DHYWQGECSA-N 376.449 2.924 30 1 GFEF biogenic CC(C)NC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)n(C)n1 98185425 AVCOOBIQRYEPBY-UHFFFAOYSA-N 394.479 2.841 30 1 GFEF C[C@@H](CO)OC(=O)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1 299853064 FBKLHMXRQOSWPP-YOEHRIQHSA-N 390.443 2.530 30 1 GFEF CCN(CC)CCn1c(N)c(-c2nc3ccccc3[nH]2)c2nc(C#N)c(C#N)nc21 653707465 ZUVZRHYORMFKTP-UHFFFAOYSA-N 399.462 2.642 30 1 GFEF Cc1nn(-c2ccccc2)c2nc(CNc3ccc(O)cc3)n(CC#N)c(=O)c12 653821084 RMFGGIYCDSQFTK-UHFFFAOYSA-N 386.415 2.732 30 1 GFEF COc1ccc(NC(=O)CSC(=S)N/N=C/c2ncccc2F)cc1 1857636022 GRDGOCJOECGFSY-DJKKODMXSA-N 378.454 2.810 30 1 GFEF COc1ccc(Cl)cc1C#Cc1cccc(CS(=O)(=O)CC(=O)O)c1 587917405 JGXLWDVFNSKKNN-UHFFFAOYSA-N 378.833 2.748 30 1 GFEF CC(C)=CC[C@@H](O[C@H](O)CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 59586481 XHHVBCRPHZNNCL-SJORKVTESA-N 390.432 2.624 30 1 GFEF biogenic,in-vitro CC(C)C[C@H](NC(=O)c1ccc(Cl)c(Br)c1)C(=O)NCC#N 82065271 HEYKDGAOORLZHL-ZDUSSCGKSA-N 386.677 2.887 30 1 GFEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1cccs1 95575676 OQYYGUDDHGPDGH-MRXNPFEDSA-N 395.362 2.925 30 1 GFEF C=C1C2=C3C(=O)[C@@H]4CC(=O)N(C[C@H]1CCC1=C2C(=C3OC(C)=O)CCO1)C[C@H]4C 238781025 DIZCGIXPZFGBNL-DJSGYFEHSA-N 395.455 2.822 30 1 GFEF NCC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885830 FQTGWXJQGIELQS-UHFFFAOYSA-N 390.270 2.601 30 1 GFEF CNC(=O)Cn1cc(-c2ccc3c(c2)C(=O)c2c-3[nH]c3cc(C#N)ccc23)cn1 653890331 WPKUAANCDKXWFX-UHFFFAOYSA-N 381.395 2.860 30 1 GFEF CC(C)(C)NC(=O)C(C)(C)N(CCCCCC(=O)NO)C(=O)c1ccccc1 1772593763 DEEAFELUWVRYCE-UHFFFAOYSA-N 391.512 2.888 30 1 GFEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(N3CCN(CC)CC3)cc2)C[C@@H]1C 1857651782 IUFKFTQVOMAGKU-HRAATJIYSA-N 385.508 2.913 30 1 GFEF CCOC(=O)[C@H](CS)NC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1 27188106 PPKASOXFFZUKBL-KDOFPFPSSA-N 385.485 2.999 30 1 GFEF CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1 38267831 REGUERJRSDGZIQ-RTWAWAEBSA-N 383.517 2.951 30 1 GFEF O=C(O)c1cc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O 72125710 JJNQWYPLIWCKRB-UHFFFAOYSA-N 394.408 2.686 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)C(=O)O)cc1 587885277 YFWHXRPNOFODSN-SFHVURJKSA-N 392.238 2.822 30 1 GFEF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C#N)cc2[nH]1 587266003 ICPXQJCJWXQHKK-FVMDXXJSSA-N 382.336 2.785 30 1 GFEF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/C2CC2)C(=O)[C@@]31C 2114456 DGHIPRZJHFKOMO-WIUDPPPLSA-N 396.447 2.719 30 1 GFEF biogenic COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3OC)c(C)n2C)C1=O 26984073 DNCQUWNUYQPXFF-UHFFFAOYSA-N 386.360 2.739 30 1 GFEF COCCCOc1cncc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1 299826998 VHFMFACYDKNZNT-QGZVFWFLSA-N 381.457 2.623 30 1 GFEF C[C@@H]1CN(c2cncc(C#N)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21 473084762 ULJHVEYTERUWJO-GFCCVEGCSA-N 394.822 2.999 30 1 GFEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(N4CCOCC4)cc3)c(C#N)c2c1 587651491 VIPYKINJOFRKEL-UHFFFAOYSA-N 381.457 2.947 30 1 GFEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C(N)=O 587885839 USEDGKGEOIVVHE-UHFFFAOYSA-N 376.243 2.506 30 1 GFEF NC(=O)c1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587890151 RXXYDJAMUXAQBX-UHFFFAOYSA-N 396.661 2.851 30 1 GFEF Cc1c(F)ccc2c1[C@@]1(CCCc3c1cnc1c(C#N)c(CC#N)nn31)NCC2 962376583 PUFBNCOGILSVQJ-QFIPXVFZSA-N 386.434 2.840 30 1 GFEF CC(C)(C)C(=O)OCO[P@@](=O)(NCc1ccccc1)[C@H]1CCCN(O)C1=O 1911572364 ZRGOVAHUIMPWHY-KUNJGFBQSA-N 398.396 2.913 30 1 GFEF 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]1C[C@H]3O 2356455144 IPSPEZXNKZLNGQ-XNKSRIJWSA-N 376.493 2.638 30 1 GFEF CCO[C@@]12CC(=O)C(C(C)=N)=C(O)[C@]1(C)c1c(O)c(C(C)=O)c(O)c(C)c1O2 2356490146 YFOVYYITOADCED-VQTJNVASSA-N 389.404 2.816 30 1 GFEF C=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@]23[C@H](C(C)(C)O)CC[C@]3(C)[C@H](C(C)=O)C1 2356540366 VNSNRURCUSHRDD-JPKJXIHASA-N 378.509 2.777 30 1 GFEF CS(=O)(=O)Nc1ccc(NC(=O)c2ccc(C#N)o2)c(N2CCCCC2)c1 29039451 UBRSJBGFUCCGDM-UHFFFAOYSA-N 388.449 2.765 30 1 GFEF O=C(CCCCCCN(Cc1ccccn1)C(=O)NC(=O)c1ccccc1)NO 49045255 PKJAJLSDHXPRTC-UHFFFAOYSA-N 398.463 2.890 30 1 GFEF CC[C@@](C)(O)c1cn([C@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)nn1 96904273 ZFNUJYXVCGAIRX-LHSJRXKWSA-N 381.432 2.969 30 1 GFEF CC(C)=CCOc1ccc(C2=C(C(=O)O)N(O)C(=O)[C@]2(O)CC(C)C)cc1 143047387 NJGLGMRSVIOUFB-FQEVSTJZSA-N 375.421 2.836 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1C(=O)C(=O)N2 587888702 QPKZFCGOAATNBJ-UHFFFAOYSA-N 387.222 2.839 30 1 GFEF CC(=O)C1=C2C=C3C=C(C=CC(C)=C[C@H](C)CCO)OC=C3[C@@H](O)[C@@]2(C)OC1=O 2356493923 KRCVYHUEUHHWKT-NZCIYTFRSA-N 398.455 2.807 30 1 GFEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C=CCC=C(C)[C@H](O)C[C@@H]2OC(C)=O 2356799030 TXDSKSKQNWFAKV-KKKDIUQISA-N 378.465 2.594 30 1 GFEF C=C1[C@H](OC(=O)C(C)(C)[C@H](C)O)C[C@@H]2C[C@@H]1[C@@]21CO[C@@]2(C[C@H](C)C(=O)O2)C1 195359323 ZRQVIGLTTXPLCI-WSNUBMSNSA-N 378.465 2.587 30 1 GFEF CCOC(=O)c1ccc(N2CC(C(=O)c3ccc(OC)cc3)=C(O)C2=O)cc1 165834331 FWYZKWKOUCUIDN-UHFFFAOYSA-N 381.384 2.914 30 1 GFEF Cc1onc2c1C[C@@]1(CC2)Cc2ccc(C#CC3CC3)cc2[C@]12N=C(N)N(C)O2 201239539 RLWNMSACIVRSFE-DHIUTWEWSA-N 388.471 2.820 30 1 GFEF C=C(C)[C@H]1C/C=C(\C(=O)OCC)CC(=O)C[C@@]2(C)CC(=O)[C@@H](CC(=O)C1)O2 203452869 PKBFEZYKAXTJNJ-PEHUDKFZSA-N 376.449 2.887 30 1 GFEF CCOCn1c([C@@H](C#N)c2ccc(-c3ccccc3)cc2)cc(=O)n(O)c1=O 1857566429 RKJVQJCTSYEHLQ-SFHVURJKSA-N 377.400 2.564 30 1 GFEF CN1C(=O)N(CC(=O)c2ccc(F)cc2F)C(=O)[C@]1(C)c1ccc(C#N)cc1 1857577083 QRXRXOIQORHFEU-FQEVSTJZSA-N 383.354 2.829 30 1 GFEF COc1ccc(-[n+]2noc(O)c2/C=N/c2nnc(-c3ccccc3)s2)cc1 103282839 DGBBJDUGDHKTAS-UHFFFAOYSA-O 380.409 2.935 30 1 GFEF COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@@]12O[C@@H]32 100827036 XBJWPHYIDCHMPQ-FMERGGRFSA-N 393.443 2.798 30 1 GFEF endogenous,in-man OCC/N=C(\O)c1cccc(-c2ccc3ncc(-c4cccc(CO)c4)n3n2)c1 82082396 GIPQDNPQGVOJPQ-UHFFFAOYSA-N 388.427 2.853 30 1 GFEF N#Cc1cccnc1NCc1cccc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1 587231684 ZGCOMGTYIMKWEY-UHFFFAOYSA-N 376.811 2.916 30 1 GFEF COc1ccc(S(=O)(=O)n2c(C3(O)C=CC(=O)C=C3)cc3ccccc32)cc1 28117418 BZFDCJPSTJXRMP-UHFFFAOYSA-N 395.436 2.770 30 1 GFEF CC1=C(O)C(=O)[C@H]2Oc3cc4oc(-c5ccc(O)c(O)c5)cc(=O)c4c(O)c3[C@@H]12 59734124 VILOWVUOQBNWPP-VFNWGFHPSA-N 394.335 2.836 30 1 GFEF biogenic C=C1/C=C(\C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@](O)(CO)C/C(OC)=C/[C@@H](C)C1 85550571 WOFFENQLRMDHKE-LLVJADFDSA-N 380.481 2.700 30 1 GFEF C[C@@H](CCc1cc(C(=O)O)cc2c1OC(C)(C)[C@H](O)C2)C(=O)/C=C/C(C)(C)O 205995645 QZXXPHOCAQMZNS-DQWKINBRSA-N 390.476 2.924 30 1 GFEF COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1)c(C)cc(=O)n2C 584905781 OHKRNOLZIOHQBM-UHFFFAOYSA-N 383.429 2.528 30 1 GFEF in-vitro Cc1cc2c(cc1O)[C@@H]([C@@H](C=O)c1ccnc3ccccc13)N[C@H](C(=O)O)C2 963558097 ZSKOIIFIIKULTR-CUWPLCDZSA-N 376.412 2.872 30 1 GFEF C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)CO)[C@@H]2[C@@H](O)C[C@H]1C3 2356443496 NSAONOIMMKIRAT-LPOCPQSJSA-N 376.493 2.639 30 1 GFEF CC1=CC(=O)[C@]2(C)C(=O)C3=C(O)C(=O)C4=C(Oc5c(O)cc(C)cc5O4)[C@]3(C)[C@@H]12 100087288 VNWAFOIGZWHSSN-NYVOZVTQSA-N 394.379 2.819 30 1 GFEF in-vitro CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)CS(C)(=O)=O)cc2)cc1 113410783 GWZFMLOJWZDKRG-QGZVFWFLSA-N 399.512 2.577 30 1 GFEF CC(=O)OCC1=C2C[C@H]3CC[C@@H](C)[C@@]2(CC1=O)[C@@]3(C)COC(=O)CC(C)(C)O 2356729976 XCMNSLBHRIFFJX-RSWFFZECSA-N 392.492 2.966 30 1 GFEF NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4cnccn4)o3)CC2)c1 73277933 UNXKGOCGLVJITG-UHFFFAOYSA-N 386.455 2.948 30 1 GFEF CN(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C=O 587887664 XNURNNGIRSIFJQ-UHFFFAOYSA-N 390.270 2.977 30 1 GFEF COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2/N=C2\CN(C)CCN2C)cc1 169341520 UEPCKCAOFFAEMS-ZBJSNUHESA-N 397.435 2.763 30 1 GFEF CC[C@@H](C)N1C(=O)[C@]2(N=C1N)c1cc(C#N)ccc1CC21CCC(OC)CC1 169700391 VAMOVLHTXJXUHJ-RZOAQAALSA-N 380.492 2.840 30 1 GFEF CC[C@@H](C)C(=O)O[C@H](/C=C/C(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13335198 TUMGOWVNVIUJQW-XBEUPRQZSA-N 388.416 2.688 30 1 GFEF OCC#Cc1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1 84617600 CJSMKBNFYGUSHN-UHFFFAOYSA-N 393.472 2.524 30 1 GFEF COCCCOc1ccnc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1 299823946 CBXUERUJOHEOGC-SFHVURJKSA-N 381.457 2.623 30 1 GFEF C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(COC(C)=O)=C2[C@@H]1OC(C)=O 2356711667 MVCQHQNHSXASLM-KTCWVQTQSA-N 392.448 2.532 30 1 GFEF Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccc(N(C)C)cc2)cc1 100446241 XFQMRAPTUVMOHJ-RUNKNSOJSA-N 394.471 2.864 30 3 GFEF C=C1C(=O)C[C@@H]2C(=C)C(=O)O[C@H]2C=C(COC(=O)CC(C)C)CC[C@H]1OC 2356477268 YYNHEPWGKCPFEP-QRQLOZEOSA-N 376.449 2.924 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(c1)CCC(=O)N2 587888261 IVPNBNINGLDTOQ-UHFFFAOYSA-N 388.254 2.984 30 1 GFEF N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1 204977524 CLKADAOEZIONGA-YGRLFVJLSA-N 395.341 2.725 30 1 GFEF C#CCOCCC1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 1857542875 JZVABOGXEIQUDC-UHFFFAOYSA-N 390.549 2.592 30 1 GFEF C=C(C)C(=O)O[C@H]1C[C@@H](C)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356333774 VSYJYNXBWYLRHL-PKQAIAMASA-N 388.416 2.877 30 1 GFEF O=C1C=CC(O)(c2cc3cc(F)ccc3n2S(=O)(=O)c2ccccc2)C=C1 28113478 KASRNHWIQQCDNO-UHFFFAOYSA-N 383.400 2.900 30 1 GFEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(CN2CCOCC2)no1)NO 28701859 FAWXLCOZWXWVLK-MRXNPFEDSA-N 380.489 2.632 30 1 GFEF N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2)c1=O 66100053 OWYLOIDRWNJCEP-HXUWFJFHSA-N 385.471 2.758 30 1 GFEF CC1(C)CC(=O)Nc2c(F)cc(C(=O)NCCCCCCC(=O)NO)cc21 222861815 CHTDSXGEVINBTL-UHFFFAOYSA-N 379.432 2.631 30 1 GFEF Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCOCC3)ccnc21 49113142 MNFLAXUMRDDWAF-BOPFTXTBSA-N 377.400 2.732 30 1 GFEF CCc1ncnc(-c2ccc(C(=O)N(C)O)c(C)c2)c1C#Cc1ccc(N)nc1 148991591 BWMFIUATFWKRIM-UHFFFAOYSA-N 387.443 2.853 30 1 GFEF O=C1/C(=C/c2c[nH]c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1 95560759 MDAJELCLWMJVCO-JAIQZWGSSA-N 375.428 2.895 30 1 GFEF CC(=O)N(C)C[C@H]1[C@@H](c2ccc(C#CC(C)C)cc2)[C@@H](CO)N1C(=O)C1CCC1 95871912 YTKOAQFNAAXINI-YTFSRNRJSA-N 396.531 2.628 30 1 GFEF COC1=C[C@@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C 14684565 IOSXSVZRTUWBHC-RCQZHXFBSA-N 388.460 2.819 30 1 GFEF endogenous,in-man CC(=O)O[C@@H]1C[C@]23O[C@@H]2C2=C(C)C(=O)O[C@@H]2C[C@@H]3[C@]2(C)C=CC(=O)C(C)(C)[C@H]12 2356784764 PZCBBMDYTKHBKQ-DRPMUSEASA-N 386.444 2.509 30 1 GFEF COC1=C(OC)C(=O)c2c(cc3c(nc(N)n3C)c2-c2ccc(OC)cc2)C1=O 39032426 YSSJAZMBJABWKR-UHFFFAOYSA-N 393.399 2.715 30 1 GFEF biogenic C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2csc(=N)[nH]2)c2ccc(Cl)cc12 1857619715 YGGYPLRDVPOJNR-HOCLYGCPSA-N 389.864 2.975 30 1 GFEF CC[C@H](C)[C@@H]1OC(C)(C)O[C@]1(C)C=CC1=CC2=CC(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1 2356459348 IWEMHAGFVAXHLO-LQKQSSPESA-N 392.492 2.650 30 1 GFEF CC(C)N/C(O)=N/S(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1 84603132 QLZIXVQVKSLLGB-UHFFFAOYSA-N 383.514 2.542 30 1 GFEF C[C@H](NC(=O)CC#N)c1ccc(OC2CN(c3ncc(C4CC4)cn3)C2)cc1 142281516 NEDBKFXBQWQPAS-AWEZNQCLSA-N 377.448 2.712 30 1 GFEF CCCCCCCCCCSc1nc(N)nc2c1ncn2C[C@H](O)CO 95604934 VSPUTLYLDDTTQN-AWEZNQCLSA-N 381.546 2.995 30 1 GFEF C[C@@](CCc1ccc(-c2ccc(C#N)cc2)cc1F)(C(=O)NO)S(C)(=O)=O 145328910 PKEFDNYCAICKPV-LJQANCHMSA-N 390.436 2.606 30 1 GFEF O=C1C=CN(Nc2ncccc2[N+](=O)[O-])C(=O)[C@@H]1Cc1c(F)cccc1Cl 957634025 JYZRAKCUWPJJHQ-LLVKDONJSA-N 390.758 2.893 30 1 GFEF CCO[C@]12CC(=O)C(C(C)=N)=C(O)[C@]1(C)c1c(O)c(C)c(O)c(C(C)=O)c1O2 2356334764 MTUUDJPMTRXHFA-PMACEKPBSA-N 389.404 2.816 30 1 GFEF CN1C(=S)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C 28394291 CQZKJGPCOQHMKP-UHFFFAOYSA-N 385.230 2.505 30 1 GFEF CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OCc2ccccc2)c1OC 26851795 KOZGEXOUZIPKIU-QGZVFWFLSA-N 384.432 2.878 30 1 GFEF CCc1ccc(C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(C)cc3)NC2=O)o1 28888571 QOZSUTKBHUGFQE-HNNXBMFYSA-N 378.475 2.669 30 1 GFEF C[C@@H]1C[C@@H]2O[C@H]2C[C@H](O)C=CC(O)=Cc2c(Cl)c(O)cc(O)c2C(=O)O1 2356573463 NZMLRMZZFPSQHJ-YFMBFUTQSA-N 382.796 2.674 30 1 GFEF CON=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 28771278 JFCGWFCUPMNCNL-UHFFFAOYSA-N 391.374 2.915 30 1 GFEF C=C(C)[C@@H]1CCC2=C[C@H](OC2=O)[C@@]2(C)C[C@@H]2C(=O)/C=C(\C)C(=O)[C@H]1OC(C)=O 31900831 NHVCNLPJSZCWRP-HZQHAXBFSA-N 386.444 2.867 30 1 GFEF Cc1ccccc1C1=NO[C@]2(C1)C(=O)O[C@@H]1[C@H]2CC[C@H](C)[C@]2(O)C=CC(=O)[C@@]12C 72176518 MNSBDJZAWYYWDQ-LICGDUEXSA-N 395.455 2.706 30 1 GFEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCOCC5)C[C@@H]3N4)cc2)c1 100107306 ZJXXVVRVPGMSQC-NUNAXRQHSA-N 387.483 2.918 30 1 GFEF CC(=O)OC=CC(=COC(C)=O)[C@H](CC=C(C)C#C[C@@H]1OC1(C)C)OC(C)=O 2356597019 ZPASDEJBHLWZLY-PMACEKPBSA-N 390.432 2.959 30 1 GFEF C#CCOC(=O)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2 103219025 FTDODGRQCSINSG-UHFFFAOYSA-N 382.412 2.912 30 1 GFEF Cc1ccc2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2c1 28652833 VIAHXCRCCIGLSB-VXLYETTFSA-N 387.421 2.514 30 1 GFEF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cccc(C)c12 73198360 BQNSXVKUGOBQOJ-VCHYOVAHSA-N 387.421 2.514 30 1 GFEF CC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)O 72136576 DYLYXTDDXPNHHM-LTAJLKHCSA-N 398.569 2.716 30 1 GFEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)N1CCOCC1 253634063 ACOCIZXLRWIONJ-HZOWKKAVSA-N 386.536 2.760 30 1 GFEF CN(C)S(=O)(=O)c1ccc(-c2nc3c(Br)cc(C#N)cc3[nH]2)o1 586931705 JXKBVUDKKUCMAS-UHFFFAOYSA-N 395.238 2.707 30 1 GFEF C=C1CC[C@@H]2[C@H](CO)[C@H](OC(C)=O)[C@H](O)C[C@]2(C)[C@@H]1CC(=O)c1ccoc1 2356435568 HASMLVTVIYIQNF-IEYHANHQSA-N 376.449 2.746 30 1 GFEF Cc1cc(=O)oc2c3c(cc(OCC(=O)N=C4N=CC=N4)c12)OC(C)(C)CC3 2356574212 QZQMRAZZFMOFGN-UHFFFAOYSA-N 381.388 2.622 30 1 GFEF O/N=C(/c1cccnc1OCC(F)(F)F)N1CCN(c2ccccc2)CC1 72100898 VXUHEAOKTJYZHC-KQWNVCNZSA-N 380.370 2.981 30 1 GFEF NC(N)=N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sc(Cl)cn12 5974001 ZWMMBIQIDRNHPQ-JJPRUIFNSA-N 398.235 2.885 30 1 GFEF CC(=O)O[C@H]1CC[C@@](C)(CO)[C@@H]2C[C@H](O)[C@H]3C[C@@H](C(C)C)C(=O)C=C3[C@@]12C 203527985 BGAIDCNTIZDXRM-ISFVSELCSA-N 378.509 2.885 30 1 GFEF COc1ccc(S(=O)(=O)Nc2ccc(/C=C(C)/C=C/C(=O)NO)cc2)cc1 26499715 LQVOPOOSNCJYEY-YQIFXAOGSA-N 388.445 2.961 30 1 GFEF CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2 169987181 GZGLGVQROXSNSN-UHFFFAOYSA-N 381.508 2.864 30 1 GFEF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1ccccc1OC(=O)[C@H]2[N+](=O)[O-] 587511764 IPOXLBXQBUCYAQ-CTNGQTDRSA-N 379.368 2.990 30 1 GFEF Cc1[nH]c(=N)nc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881645 VCYNFKANKSDUDI-UHFFFAOYSA-N 383.666 2.868 30 1 GFEF Nc1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 587889772 XRYRETBMBDNFIO-UHFFFAOYSA-N 379.203 2.589 30 1 GFEF CO[C@@H]1CCC(=O)C(C[C@@H]2C([C@H](C)CC[C@@H](O)C(C)(C)O)=CC[C@@]2(C)O)=C1O 2356450634 CKCJMUOWEZXQTL-JNMDGONASA-N 396.524 2.812 30 1 GFEF O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccnc2)/C1=C(/O)c1ccccc1 104035987 YMYHXLPRNGVXEV-HQMFNGAOSA-N 388.427 2.790 30 3 GFEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@](O)(COC(C)=O)[C@H](O)C[C@H]12 2356480418 CDXVBNORRKJMSI-VMBXEPDQSA-N 392.492 2.986 30 1 GFEF C=CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC 28876506 FKUQSZKJDBSUAF-ZDUSSCGKSA-N 383.286 2.847 30 1 GFEF CC(=O)O[C@@H]1[C@H]2O[C@@H](C=C2C(C)C)[C@](C)(O)CC[C@@H]2O[C@]2(C)CC[C@H]2O[C@]21C 2356799456 UMAYMEDGUWOTGM-MUGZFWNSSA-N 394.508 2.908 30 1 GFEF CC(C)C[C@H](NC(=O)c1ccccc1NC(=O)OC(C)(C)C)C(=O)NCC#N 82065083 BYOLGTJWPIIPDX-INIZCTEOSA-N 388.468 2.818 30 1 GFEF C=C1NC(=O)C(C#Cc2cc(Cl)ccc2OC)=CN1Cc1noc(CC)n1 587913014 UBAGQRVQUDBVBZ-UHFFFAOYSA-N 384.823 2.633 30 1 GFEF CC(=O)NCc1ccc(-c2csc(/N=C(\N)NCCc3cccs3)n2)o1 13557279 YUBSTGGASNWANK-UHFFFAOYSA-N 389.506 2.879 30 1 GFEF C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2cccs2)cc1OC 29126519 GYCAKMWLQQXAMC-HXUWFJFHSA-N 383.469 2.819 30 1 GFEF Cc1cc(C)cc(Oc2nc(C)ccc2/C(=N/O)NCCN2CCOCC2)c1 72184250 PWKRDVDACHVBFA-UHFFFAOYSA-N 384.480 2.857 30 1 GFEF O=C(NO)[C@@H](Cc1ccccc1)C(=O)NCCNc1cccc2ccccc12 40585116 YKVBKWOJDVBVNG-IBGZPJMESA-N 377.444 2.732 30 1 GFEF CN1CCN(C)/C(=N/c2ccc([N+](=O)[O-])cc2C(=O)Nc2cccc(F)c2)C1 299833696 IDFAXXBVRXTORW-RELWKKBWSA-N 385.399 2.893 30 1 GFEF COc1ccc(Cn2nnnc2/C(O)=C/C(=O)c2c[nH]c3ccccc23)cc1 13475028 MWYCFLZOGLQWRQ-GRSHGNNSSA-N 375.388 2.993 30 1 GFEF CCCC[C@H](NC(=O)c1cccc2c(NC[C@@H](N)CS)cccc12)C(=O)O 13762258 AYVOHKUVBAZLSK-ACJLOTCBSA-N 389.521 2.882 30 1 GFEF C/C=C(\C)C(=O)O[C@H](C1=C(C)C(=O)O[C@@H]1O)[C@@]1(C)/C(=C/O)C(=O)CC[C@@H]1C 238768828 ALMSNDPMCKOJEK-JHFIXVDUSA-N 378.421 2.503 30 1 GFEF CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)NO 473169322 NPIMGGGDZYRROS-SJCJKPOMSA-N 380.441 2.691 30 1 GFEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2C12CCC(C=O)CC2 963140233 JPXWRVURTKLNFF-NOBQPIJMSA-N 380.466 2.974 30 1 GFEF C=C(C)C(=O)OCCOC(=O)C[C@@]1(C)NCCc2c(OC)ccc(Cl)c21 963270293 OHKAEUZYDSESJP-LJQANCHMSA-N 381.856 2.762 30 1 GFEF C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@](O)(CO)[C@@H]2C1 2356362657 HEFVXQKRKKBUQZ-RPSYFDIYSA-N 385.504 2.538 30 1 GFEF C[C@]12CCC(=O)c3c(CCO)oc(c31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O 2356789927 DWPVKUKILWWPRE-JOCHJYFZSA-N 376.364 2.577 30 1 GFEF CO/N=C(\N)c1cccc(-c2cc(-c3ccc(/C(N)=N/OC)cc3OC)no2)c1 103226116 ZHTINTVIHUBOMT-UHFFFAOYSA-N 395.419 2.551 30 1 GFEF CC(=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 136750694 FAOZLTXFLGPHNG-SDQYDSHNSA-N 376.468 2.923 30 1 GFEF CC[C@H](/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O)CO 238763144 KNCOLUWVPOLUEQ-JWESCVHESA-N 385.416 2.868 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(F)c1C(=O)O 587895511 HHBQVVWFJLPKNQ-UHFFFAOYSA-N 381.190 2.936 30 1 GFEF CC/C(=N/NC(N)=S)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 1857578747 HLOCIPDZDCXJTB-SILNSSARSA-N 386.502 2.826 30 1 GFEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CC=C(COC(=O)Cc3ccc(O)cc3)[C@@H]21 2356686161 UZSZJVBDBUTLLA-GYXSNACCSA-N 398.455 2.683 30 1 GFEF C=CCC1=C[C@@]2(OC)[C@@H](O)[C@@H](C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 139672451 OXBOQKXJZRJDAW-CIONWDBESA-N 388.460 2.893 30 1 GFEF COc1cccc(/C=C/C(=N/NC(N)=S)c2nc3ccccc3[nH]2)c1OC 1857600254 OGBAXAJXAMKXDJ-UDPYIURASA-N 381.461 2.831 30 1 GFEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(N)=O 587880653 WEUZAQZRVLPQCR-UHFFFAOYSA-N 391.254 2.811 30 1 GFEF CC(C)(O)C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1 1911578449 CBTLVHJOPIXFMG-UHFFFAOYSA-N 377.448 2.661 30 1 GFEF COC1=CC(=O)/C(=C2\NC(N)=NC=C2Oc2ccccc2Br)C=C1 104028182 FWPJXQRQQADFNY-WJDWOHSUSA-N 388.221 2.511 30 3 GFEF Cc1cn2c(/C=N/N=C(N)N)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1 5892909 UZGUZZAJIKMRJR-BLLMUTORSA-N 377.817 2.540 30 1 GFEF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCC#N 82197511 ZGDPZNAJWPVOCT-SPJGTIGYSA-N 383.492 2.601 30 1 GFEF CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](OC=O)[C@H](O)[C@H]1C(C)(C)CCC[C@@]21C 257721534 YWAFSTAPSPQVPP-IWFBPKFRSA-N 376.449 2.652 30 1 GFEF C=CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O 1772588918 RDSOIMZJJWDYDW-INIZCTEOSA-N 386.835 2.621 30 1 GFEF CC(C)(C)c1cccc(C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)NCC#N)c1 1857750717 LGONMMAJGRFDCA-IBGZPJMESA-N 379.460 2.671 30 1 GFEF COC(=O)c1ccccc1[C@H]1c2ccc(O)c(O)c2OC2=C(O)C(=O)C=C[C@H]21 100460611 KECRNAPFYLVIQS-BLLLJJGKSA-N 380.352 2.933 30 1 GFEF Cc1ccc(S(=O)(=O)/N=C(\O)[C@@]2(C)CCN2C(=O)C2CCCCC2)nc1 61896120 DLPGKYKHJGWZIK-GOSISDBHSA-N 379.482 2.607 30 3 GFEF C/C(=N\OCCO)c1ccc2nnc([C@@H](C)c3cc4cccnc4cc3F)n2n1 96170368 DNSKGYSFBSYETI-BYRXYEDESA-N 394.410 2.696 30 1 GFEF COc1ccc(C(N)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878837 WCHMQBPZVPSLDX-UHFFFAOYSA-N 391.254 2.811 30 1 GFEF CCc1nnc(/N=C(\O)CN2CCC(O)(c3ccccc3OC)CC2)s1 26438507 CQPZPAFZQZQNTI-UHFFFAOYSA-N 376.482 2.681 30 3 GFEF C=C1[C@H](O)[C@@]23C(=O)C[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@@H]2C[C@@H]1C[C@@H]3O 2356345846 BYVWPVXIWCZURJ-MWRRWVQHSA-N 376.493 2.639 30 1 GFEF Cc1ccnc2c1CCN[C@@]21CC(C)(C)CC(=O)/C1=C\CN[C@@H](CO)C(C)C 963091183 UCIASJWSEMHNKA-LGGMMKOESA-N 385.552 2.653 30 1 GFEF CC1=C[C@]2(C=CC1=O)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963140112 JFVRTAVKQDKNDD-KZULUSFZSA-N 376.434 2.670 30 1 GFEF CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCC[C@]12OCCO 26938079 JNPZIROFILLMAS-FJVJCQOZSA-N 390.524 2.575 30 1 GFEF Cc1ccc(S(=O)(=O)/N=C(\O)[C@]2(C)CCN2C(=O)C2CCCCC2)nc1 61896118 DLPGKYKHJGWZIK-SFHVURJKSA-N 379.482 2.607 30 3 GFEF Cc1cnc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C2CC3C2)o1 219422566 RODIOQSCTKCZKO-MRHLONDUSA-N 388.427 2.637 30 1 GFEF C[C@H]1N=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc2N(C)C1=O 40955035 URBKTLVNKHMUNZ-MRXNPFEDSA-N 389.455 2.916 30 1 GFEF COc1ccccc1C#Cc1ccc([C@H]2[C@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1 95604609 VFHDDKSZNLSDOB-FUDKSRODSA-N 386.451 2.684 30 1 GFEF NCc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)OCO2 587886794 YWOIKGMEVHCSND-UHFFFAOYSA-N 391.254 2.891 30 1 GFEF Cc1ccnc2c1CCN[C@H]2c1cc(B2OC(C)(C)C(C)(C)O2)ccc1[N+](=O)[O-] 963075083 ZMHPFDWSWATYJA-IBGZPJMESA-N 395.268 2.833 30 1 GFEF C/C=C1/C(=O)[C@@]23CCN(C)CC[C@@H]1C[C@H]2N(C(C)=O)c1c3ccc(OC)c1O 202779382 HXWIJPIEAIUMKA-IINLAAIISA-N 384.476 2.635 30 1 GFEF N#C[C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(F)c2)n1 204957350 IHJSLGJRZGDXQG-OSQNNJELSA-N 377.807 2.744 30 1 GFEF Cc1ccc([C@@H](Nc2c(Nc3cccc(C#N)c3O)c(=O)c2=O)C2(C)COC2)o1 207360805 RUASFSCZZJLOFQ-HXUWFJFHSA-N 393.399 2.695 30 1 GFEF CS(=O)(=O)Nc1ccc(CCN2C[C@H]3COc4ccc(C#N)cc4[C@@H]3C2)cc1 26175979 QENYNNSJVREWOL-FXAWDEMLSA-N 397.500 2.580 30 1 GFEF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H](C(C)=NO)C2 2356508171 CQOIYSJAHABQEV-WKUBJUINSA-N 396.487 2.766 30 1 GFEF CC1(C)CC(=O)C([C@H](c2ccc(C=O)cc2)c2c(O)nc(O)nc2O)=C(O)C1 299829117 QAQRGSJBUTZHNR-AWEZNQCLSA-N 384.388 2.739 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(C(=O)O)c(O)c1 587887304 JTQHTXFNDFNGIS-UHFFFAOYSA-N 379.199 2.503 30 1 GFEF COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C#N)c3)CC2)CC1 1857775049 PLMAPPWZOQMTBI-XUTJKUGGSA-N 398.551 2.782 30 1 GFEF N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2cnccn2)CC3)cc1 4238181 FJXFCUIGKJDLAF-UHFFFAOYSA-N 375.476 2.867 30 1 GFEF CC[C@H](C)C(=O)O[C@H](/C=C/C(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13335199 TUMGOWVNVIUJQW-XLDLELJVSA-N 388.416 2.688 30 1 GFEF biogenic,in-vitro CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H]1CO 95599635 LBWGLLZEKHPZRA-VSKRKVRLSA-N 391.446 2.997 30 1 GFEF N#Cc1ncc2nc1OCC/C=C/COc1ccc(CCCO)cc1NC(=O)N2 103311862 VVKWTUVNGXSWJZ-OWOJBTEDSA-N 395.419 2.635 30 1 GFEF COC1=C(OC)[C@H]2OC(c3ccc(OC)c(OC)c3)=CC(=O)[C@H]2C(O)=C1OC 2356352015 KTKSCQYCVKKLIP-RDJZCZTQSA-N 390.388 2.563 30 1 GFEF CC(=O)OC=CC(=COC(C)=O)[C@@H](CC=C(C)C#C[C@@H]1OC1(C)C)OC(C)=O 2356597072 ZPASDEJBHLWZLY-UXHICEINSA-N 390.432 2.959 30 1 GFEF CC1(C)OC(c2ccc(S(N)(=O)=O)cc2F)=C(c2ccc(F)cc2)C1=O 589684 SOBXUUKPMMULDX-UHFFFAOYSA-N 379.384 2.858 30 1 GFEF CCN(CC)CCNCc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 136831903 SQJDTMZVTGUILD-CMDGGOBGSA-N 387.528 2.582 30 1 GFEF NC(N)=Nc1nc(CCCCCCCCc2csc(N=C(N)N)n2)cs1 45301361 WMNGOIYJHHOFKR-UHFFFAOYSA-N 394.574 2.535 30 1 GFEF CCCc1cnc2c(C#N)c(N3CCN(c4nc(C)cc(C)n4)CC3)ccn12 45350180 VYPMOKKHRKTQPQ-UHFFFAOYSA-N 375.480 2.892 30 1 GFEF N#Cc1cc(Cl)c2[nH]c(CNC(=O)CNC(=O)OCc3ccccc3)nc2c1 587226658 DUASBLYSBJWSIF-UHFFFAOYSA-N 397.822 2.631 30 1 GFEF COc1ccc(Cl)cc1C#Cc1ccc(CS(=O)(=O)CC(=O)O)cc1 587917512 LPNUWSPRAMIFGC-UHFFFAOYSA-N 378.833 2.748 30 1 GFEF C=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C21 2356415332 HNXKNLMGZYVBLU-HVSHLEFESA-N 390.432 2.547 30 1 GFEF COc1cccc(-c2nc(SC)nc3sc(C(=O)NCC#N)c(N)c23)c1 35859503 PBAWAXHVGLJIKA-UHFFFAOYSA-N 385.474 2.924 30 1 GFEF C=C(COC(=O)CC(C)C)[C@H](O)[C@H](OC)c1c(OC)ccc2ccc(=O)oc12 37539112 HLFPSWFPQUPSTQ-PZJWPPBQSA-N 390.432 2.996 30 1 GFEF biogenic COC1=CC2(C=C(OC)C1=O)CC[C@H]1c3c(cc(OC)c(O)c32)CCN1C(C)=O 84669802 DAQPIGNBXJHDNJ-AWEZNQCLSA-N 399.443 2.521 30 1 GFEF O=C(NO)c1ccc2c(c1)C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)CN2 113847222 RRNORGWAIRADOJ-AWEZNQCLSA-N 379.338 2.591 30 1 GFEF CC(=O)OCC1=C2C[C@H]3CC[C@@H](C)[C@]2(CC1=O)[C@]3(C)COC(=O)CC(C)(C)O 238735069 XCMNSLBHRIFFJX-AMJVEMRBSA-N 392.492 2.966 30 1 GFEF CCOC(=O)c1n[nH]c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880192 GXLPMEURSMPPBX-UHFFFAOYSA-N 394.258 2.912 30 1 GFEF CSc1nc(Oc2ccc(NC(C)=O)cc2)cc(-n2ncc(C#N)c2N)n1 2182905 BBZUAFGTTOXBLB-UHFFFAOYSA-N 381.421 2.589 30 1 GFEF C[C@H]1O[C@H]2CC(=O)O[C@@H]2c2c1c(O)c1c3c(c4n(c23)[C@H]([C@@H](C)O)CC4)C=CC1=O 13367203 GROPDRMIDADBEP-RBCUTYKISA-N 395.411 2.872 30 1 GFEF in-vitro C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccccc2)C1=O 28651639 XFYNQQVAXPVKNI-OWDNEMIHSA-N 395.400 2.776 30 1 GFEF O=CCN1C(=O)[C@H](NC(=O)c2ccccc2)N=C(c2ccccc2)c2ccccc21 73141105 PFZWXBAYLJJWJJ-QFIPXVFZSA-N 397.434 2.826 30 1 GFEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccsc1 95574054 QKVUBFWSERUKJF-MRXNPFEDSA-N 395.362 2.925 30 1 GFEF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)C(O)=C[C@@]2(C)[C@@]1(O)C(=O)CO 253754421 MVDXDDKKTDRSCE-KYDHMLCDSA-N 390.451 2.587 30 1 GFEF NC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893845 GTKDFDCQOVHKFC-UHFFFAOYSA-N 379.218 2.942 30 1 GFEF C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)Cc3sc(=N)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356852204 QNZURWWMIQRUEG-GKSTVHGKSA-N 390.553 2.617 30 1 GFEF CC1(C)c2cc(OCCNC(N)=O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 71332045 BGLYSKVZXDMUDZ-UHFFFAOYSA-N 388.427 2.957 30 1 GFEF CC[C@H](C)C[C@H](C)OC(=O)[C@]1(C)C(=O)C=C2C=C(/C=C/C(=O)O)OC=C2C1=O 238733977 ZXSOJTQBDVXPIZ-XFZGZAFTSA-N 388.416 2.878 30 1 GFEF CC#Cc1cncc(-c2cc([C@]3(CF)NC(=N)O[C@@H]4C[C@@H]43)c(F)cc2CO)c1 473194501 PKJFXFCWNXHQTP-DSKINZAPSA-N 383.398 2.859 30 1 GFEF C[C@H](C#N)c1cccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587188361 QPBFMKXTGZAXRC-CQSZACIVSA-N 396.472 2.878 30 1 GFEF NC[C@@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884091 FKXDRNXJECVTJW-GOSISDBHSA-N 377.271 2.696 30 1 GFEF C[C@]1(c2cc(C#N)ccc2N)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962631239 JWJZRZMRYNPKAO-RDTXWAMCSA-N 391.349 2.901 30 1 GFEF CC(=O)O[C@@H]1C[C@](C)(OC(C)=O)C[C@@H]2CC(=O)C3=CCCN(C)CCC[C@]321 2356745544 JPBLUZJDSPCKOV-LLUDDFSJSA-N 377.481 2.651 30 1 GFEF C=C(C(=O)OC)[C@@H]1C[C@H]2O[C@H]1C(=O)[C@H](C)CCC[C@]1(C)O[C@@H]1CC[C@]2(C)O 2356801444 QQCAFBVCBVXNKI-LGODKENHSA-N 380.481 2.567 30 1 GFEF N#Cc1ccc(-c2cncc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)cc1 66251774 NCAJGHORHRWVHD-KRWDZBQOSA-N 377.360 2.703 30 1 GFEF Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H]32)c1 226108514 ZODJBLJBFSQKDW-YYFZDKIDSA-N 397.385 2.551 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(C(=O)O)cc1O 587889515 MOOLBTYCHWBMRX-UHFFFAOYSA-N 379.199 2.503 30 1 GFEF C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(F)nc21 13642863 ZHJFAVDDAAUKLE-UHFFFAOYSA-N 399.426 2.578 30 1 GFEF COc1cc(F)ccc1-c1ccccc1/C=N/NC[C@@H]1CNC[C@H](C(=O)O)C1 1857584056 OQFSEILPWVZFFU-YZHWAHLASA-N 385.439 2.735 30 1 GFEF COc1cc(OC)c2cc3[n+](cc2c1)[C@@H](C(=O)O)Cc1cc2c(cc1-3)OCO2 1857616091 RXHSTHWSMGMLSM-QGZVFWFLSA-O 380.376 2.722 30 1 GFEF C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1 6761525 PXYAFNGUEZPJBI-BGECACFLSA-N 394.508 2.549 30 1 GFEF Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1 73166893 CUGNLRWAORUYPI-CQSZACIVSA-N 378.475 2.548 30 1 GFEF C[C@](CCc1ccc(OCc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O 73314227 CSZBEOMPZMRAKF-IBGZPJMESA-N 377.462 2.507 30 1 GFEF CC#Cc1cncc(-c2cc([C@]3(CF)NC(=N)O[C@@H]4C[C@H]43)c(F)cc2CO)c1 473194503 PKJFXFCWNXHQTP-QFUCXCTJSA-N 383.398 2.859 30 1 GFEF N#Cc1cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2cc1C(F)(F)F 587142355 WNJPRFWDFSVPAJ-UHFFFAOYSA-N 384.314 2.907 30 1 GFEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 2356634500 IRQUJSYHHRWLLC-RBEZYRLTSA-N 378.465 2.832 30 1 GFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]12 2356717461 SFMSDEKNOAUUJO-HLVRDUJESA-N 378.465 2.955 30 1 GFEF COc1cc(OC)cc(N2CCN(C3=CC(=O)c4ccccc4C3=O)CC2)c1 71294536 GCHCOQMLRWJDPL-UHFFFAOYSA-N 378.428 2.789 30 1 GFEF COC1=CC(=O)c2cc3c(cc2C1=O)C(=O)[C@]1(O)OC[C@@]2(C)CCC[C@@]3(C)[C@@H]21 40895445 FYMHBDYBAOKOHD-YSFYHYPLSA-N 382.412 2.575 30 1 GFEF in-vitro N#Cc1ccc(/C=C/c2nc3ccncc3c(=O)n2-c2cccc(C(N)=O)c2)cc1 653887815 MCINGLNZSJLKGK-CMDGGOBGSA-N 393.406 2.922 30 1 GFEF O=C(CCCCCCNc1nc(NCc2ccccc2)[nH]c2ncnc1-2)NO 653700276 LGHMMICZQJOCHP-UHFFFAOYSA-N 383.456 2.784 30 1 GFEF CC(C)(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCC[C@@]12OCCO 58486800 JNPZIROFILLMAS-IEASDVSPSA-N 390.524 2.575 30 1 GFEF C=C1CC[C@@H]2[C@H](CO)[C@H](O)[C@H](OC(C)=O)C[C@]2(C)[C@@H]1CC(=O)c1ccoc1 2356627590 NZSMXISVRWHNDC-IEYHANHQSA-N 376.449 2.746 30 1 GFEF N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccnc2ccccc12 43025680 NLHKKZCVDKKDII-IBGZPJMESA-N 392.846 2.869 30 1 GFEF COc1ccccc1C#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@@H]2CO)cc1 95898158 VFHDDKSZNLSDOB-XPNTWCBSSA-N 386.451 2.684 30 1 GFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]c(O)nc2c1 587888233 HTOFZMIVGCBFCS-UHFFFAOYSA-N 375.215 2.681 30 1 GFEF O=C1NC(=O)[C@](CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccccc2)S1 39141587 TXDFFYPKIIXQRK-SFHVURJKSA-N 389.429 2.721 30 1 GFEF NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587894043 PWLOHJTXXWDQJE-UHFFFAOYSA-N 379.218 2.942 30 1 GFEF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3ccc(C#CCO)s3)N12 962665264 LWKWYHGRWATUCR-SIKLNZKXSA-N 392.480 2.828 30 1 GFEF O=C(/C=C/c1ccc(O)c(C(=O)O)c1)CC(=O)/C=C/c1ccc(O)c(C(=O)O)c1 28635043 MENRDGNKGYPNCK-IJIVKGSJSA-N 396.351 2.749 30 1 GFEF CCCCCCCCCCCC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1 43552858 KTMIFWCJCYVOJP-OALUTQOASA-N 395.500 2.967 30 1 GFEF C[C@@](CCc1ccc(-c2ccc(C#N)cc2F)cc1)(C(=O)NO)S(C)(=O)=O 169708152 SHVBYJMHLIXNFM-LJQANCHMSA-N 390.436 2.606 30 1 GFEF C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 474607072 ITWUYBDTATVVNR-UHFFFAOYSA-N 393.377 2.893 30 1 GFEF CC(C=CC1CC1)=C[C@@H]1[C@H](OC(=O)CC(C)C)[C@](C)(O)[C@@H]2[C@H]3O[C@@H]3CCN21 2356423909 FVENWVCWGJLLSW-MIMFHBOSSA-N 375.509 2.832 30 1 GFEF C=C1C(=O)O[C@H]2[C@H]3C(COC(=O)Cc4ccc(O)cc4)=CC[C@H](O)[C@@]3(C)CC[C@H]12 2356686164 UZSZJVBDBUTLLA-XPKGIBFMSA-N 398.455 2.683 30 1 GFEF O=C1Nc2cccc(Cl)c2/C1=N/N=C1\SCC(=O)N1c1ccc(O)cc1 71319330 AHKMHNOJLVUAQU-FXBPSFAMSA-N 386.820 2.838 30 1 GFEF COc1ccc(S(=O)(=O)c2ccc3ccc(/C=C/C(=O)NO)cc3n2)cc1 1772632775 IDJKSHMHCFOIPK-XCVCLJGOSA-N 384.413 2.595 30 1 GFEF CN=c1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)[nH]1 1911583519 JJEJGJWUHWKLTH-UHFFFAOYSA-N 385.402 2.981 30 1 GFEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)F)nc2)n1 205072431 JYYNUEGVWIPOJM-ONERCXAPSA-N 390.394 2.674 30 1 GFEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(N3CCN(CC)CC3)cc2)C[C@@H]1C 1857651785 IUFKFTQVOMAGKU-KKSFZXQISA-N 385.508 2.913 30 1 GFEF N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@@H]4CCNC(=O)C4)ccc3c2)cc1 584629677 LZUUXBDORHBZFE-MRXNPFEDSA-N 386.411 2.907 30 1 GFEF Cc1c(C#CC(C)(C)O)sc2c(N[C@@H]3CCNC3)nc(-c3ccncc3)nc12 148903099 SDKYUONYIOTNFG-OAHLLOKOSA-N 393.516 2.958 30 1 GFEF CC1=CC(=O)[C@H]([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)C(=O)O1 587834184 QUDRRUVTFFRHCA-QGVFVLOBSA-N 382.229 2.984 30 1 GFEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1C=O 587890015 KNYPNRCODCXMNA-UHFFFAOYSA-N 377.227 2.920 30 1 GFEF C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@@]3(O)C(=O)CF)[C@@]2(C)C=CC(=O)C=C12 2356505952 VEYPPXXPHUXOLG-RUSMUFEMSA-N 376.468 2.781 30 1 GFEF