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CCC[C@](O)([C@@H]1O[C@@H]1[C@](C)(O)[C@](C)(CO)CCC1=CCNC(N)=C1)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C4CCCCC4)[C@@H]3CC[C@]12C 2356835070 KNZOFGGVWCTTEB-NYICEZFQSA-N 710.997 4.939 30 1 KJEF CCCC[C@H](CNCC)COC(=O)[C@@]12O[C@@]1(CC(CO)=C(C)CC1(C3=CCNC(N)=C3)CCCCC1)C(=O)c1ccccc1C2=O 2356849290 PUUWFQQWKRUVNL-HORVESFUSA-N 633.830 4.902 30 1 KJEF CC(C)(N)C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1 28823606 UPKYAAANFCQHRK-UHFFFAOYSA-N 501.443 4.666 30 1 KJEF COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)C(/C(C)=N/CCCCS(=O)(=O)O)=C(C)C2 84655049 SCVLRAITKSLBTL-PTEHHBOZSA-N 663.701 4.800 30 1 KJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)OCc2ccccc2)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O 96927089 UAVLDARCKZCCEJ-IYLJRMGLSA-N 538.637 4.855 30 1 KJEF O=C1/C(=C\c2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 100823588 DVOIJAPNWLCYFS-KGFCTPNDSA-N 505.614 4.886 30 1 KJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2C[C@@H]4OC(C)(C)O[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O 101180463 YIJXUKFDZCRZIC-MXMQWUCISA-N 502.648 4.583 30 1 KJEF C=C1[C@@H](OC(=O)c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H]1C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O 150596442 OSRBNKSFPBBIAL-IAKFITLMSA-N 610.700 4.897 30 1 KJEF CC[C@H](C)C(=O)O[C@H]1[C@@]2(C)C[C@@]3(OC(=O)C(C)C)[C@@](C)([C@H]2CC(=O)OC)[C@H]2CC[C@]4(C)C(=C2C(=O)[C@@]13O)CC(=O)O[C@H]4c1ccoc1 163300632 LLNKVAPYAWFFFK-VYSKABQCSA-N 654.753 4.799 30 1 KJEF C=C(CC[C@@]12O[C@@H](C(=O)O)[C@](OCCCCCCCCCCCC)(C(=O)O)[C@@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 253687457 JNMDOLIZALZMHY-ZFJLLIFISA-N 706.826 4.649 30 1 KJEF C/C1=C/[C@H](C)C/C=C/[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H]([C@@H](C)c4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1=O 261496786 KPZHIOQEYKRXQD-SUNWBTFKSA-N 542.676 4.826 30 1 KJEF endogenous,in-man 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C=CCc1ccc(OCCCCCCO[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@H]23)c(OC)c1 2178319977 RPEDOTNPXBFTRX-WSGIOKLISA-N 506.636 4.776 30 1 KJEF N=C1N[C@H](C(=CC(=O)O)[C@H](C[C@@H]2[C@H]3C=C[C@H](CC[C@H](N)CC[C@H](C=O)CCCO)[C@H]2c2cc4cc(CC=O)ccc4cc2C3)Nc2ccc[nH]2)C[C@H]([C@@H](O)[C@@H](O)C2(O)CCCC2)N1 2356371443 ZOFKBOGFRMYGMB-AEUDKHKRSA-N 867.101 4.606 30 1 KJEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(C=O)[C@@H]5CC[C@@]43C)[C@H]2C1 2356623014 QNJNYLJSUQIOBL-ZOGGMDOYSA-N 602.809 4.876 30 1 KJEF C=C1[C@H](OC(=O)C=Cc2ccccc2)CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(C)=O)C[C@]3(C(C)(C)O)[C@H](OC(C)=O)[C@@H]12 2356624497 FDIBLKYUDAOOJV-AMXKNIRDSA-N 666.764 4.802 30 1 KJEF COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@H](CCNC(=N)NCC(C)C)[C@@H]4CCC[C@H]3C[C@@H](O)CC(=O)CC2 2356695667 QDVJLBQOWUQORK-VUTHXJGOSA-N 617.787 4.877 30 1 KJEF CCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCC 2356796197 MYMJHUQWRKDAQH-GFENFNIGSA-N 938.291 4.547 30 1 KJEF CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CNS(=O)(=O)/N=C(\O)N3CCCC3)c2)n1 64539021 FHRDHKHMIBNIGL-UHFFFAOYSA-N 574.107 4.811 30 1 KJEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1ccnn1CC(F)(F)F 95584205 FQQNDLOYVRZYEF-UHFFFAOYSA-N 524.481 4.568 30 1 KJEF C=C(Cl)CON1C[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C 102163215 ZYZRHZJKLXQZIX-HNALLPBGSA-N 522.082 4.659 30 1 KJEF C=C(C)[C@H](O)CC1=C2O[C@@H](C(C)(C)O)C[C@]23C[C@@H](/C=C/C(C)(C)O)C(C)(C)[C@](C(=O)c2ccccc2)(C1=O)C3=O 136032509 RHBKQSJAFOEXDI-JEIJRTSGSA-N 550.692 4.508 30 1 KJEF CO[C@H]1/C=C/C=C(\C)C(=O)NC2=CC(=O)C(NCCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O 169364604 JNPSLFCPGYBVME-MOACTHDRSA-N 861.002 4.544 30 1 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1 KJEF C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1C[C@@H](OC(C)=O)C(C)(C)[C@@H](CC(=O)OC)[C@@]12C 169301688 UWOANMOYULTSJG-JTPSVYDSSA-N 514.615 4.925 30 1 KJEF C=C[C@@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255236713 MRNRLEVLPFVWRY-IZVVMWEZSA-N 590.842 4.740 30 1 KJEF CC[C@H](C)[C@@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@H]3C[C@@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]13C 255274441 VZAZFYNRBZWSSW-NENGTESUSA-N 684.823 4.527 30 1 KJEF CCCCCCCCCC(=O)N[C@@H](Cc1cccc(Br)c1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O 473149614 JGZTWCQGBFKPJH-CIWMLXAISA-N 631.656 4.875 30 1 KJEF CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CCN(C(=O)OCC)[C@H]1Cc1ccc(C(N)=NC(=O)OCC)cc1)c1ccccn1 473158168 VORPSDROKZLNRQ-NDEPHWFRSA-N 669.739 4.649 30 1 KJEF CN(Cc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586929201 RKFYYCKWBOAKBB-UHFFFAOYSA-N 531.491 4.665 30 1 KJEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587067358 WCLIRYIKVYTDFB-UHFFFAOYSA-N 512.057 4.967 30 1 KJEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 587311615 FCVGMWZMGDRAFP-BEVGVQLESA-N 730.851 4.803 30 1 KJEF CC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5cccc(Cl)c5)cc4)nn32)CC1 1772627267 ZZFCHAWJUBNQPN-QHCPKHFHSA-N 518.017 4.713 30 1 KJEF N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cccn(Cc3ccccn3)c2=O)c1 1857618164 NWCJRHAKZUCGTN-UHFFFAOYSA-N 541.558 4.742 30 1 KJEF Cn1ccc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](N=c4ccc(C#N)c[nH]4)CC3)cc2)cc1=O 1857744453 GXGRNWVRDQTYLG-KWQFAZJVSA-N 532.648 4.880 30 1 KJEF CC=C1C[C@H](c2cc(CO)cc(NC[C@H](C)O)c2)C#C[C@@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@]2(O)CCC[C@@H]3CC(=O)CC[C@H]32)OC1=O 2356350940 MUSRDXVDARMGGO-USYJMKPISA-N 671.787 4.562 30 1 KJEF C[C@@H](CC(=O)C[C@H](C)CC=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O 2356475055 MXXWYZURWPOOOI-SZDNOKDMSA-N 512.687 4.844 30 1 KJEF C=C1CCC[C@H]2O[C@@H](CC3=C[C@H]4C=CCCC[C@@H](C=C(C)[C@H](O)[C@H]5C[C@H](O)[C@H](O)[C@@H](CC[C@H](O)C=CC(C)=CCCC6=NCC[C@H](C3)[C@@H]64)O5)OC(=O)C[C@H]3OC[C@H]([C@@H]3O)[C@H](O)C1)C[C@@H](O)[C@H]2O 2356643331 PGVKANZCDVVAJD-OSTAGWLXSA-N 938.209 4.799 30 1 KJEF C=C(CC[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356768421 PDUUTURQSAWUCQ-XBJFMTODSA-N 604.869 4.820 30 1 KJEF CCCCC/C=C/C(=O)N(O)CCCCCCNC(=O)C[C@@]1(O)CC(=O)N(CCCCCCN(O)C(=O)/C=C/CCCCC)C1=O 28455318 OHNJYUURONTHQU-AWDBCXFBSA-N 650.858 4.812 30 1 KJEF Cc1cccc(CN[C@]2(CCC(C)(C)C)C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)c3ccccc32)n1 49898734 RDXLMOAVJVQNLE-HKBQPEDESA-N 637.784 4.638 30 1 KJEF 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CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccc(C#N)c2)CC1 66078649 UFWKEBZNAVQKSE-RYCFQHDISA-N 538.667 4.741 30 1 KJEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1 73161009 DIGUPHFDYCGPRL-ALCUMQOQSA-N 509.693 4.967 30 1 KJEF COc1cc([C@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@H]2OCNC2CCCC2)C[C@@H](Cc2ccc3c(c2)=C[CH+]N=3)c2cc(O)ccc2-4)ccc1O 85568071 GUCKKCQTZNOOGX-MWYBDOPPSA-O 705.828 4.514 30 1 KJEF biogenic,in-vitro O=C(O)c1ccc(N/N=C(\c2ccccc2)c2c(-c3ccccc3)nn(-c3ccc(C(=O)O)cc3)c(=O)c2O)cc1 103274265 RCLLJWIXWIOBDG-MHTZHOPKSA-N 546.539 4.866 30 1 KJEF CCCCCC(=O)O[C@H]1[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@H](C)[C@H]1OC 169366264 PESFQNAFYHIYNQ-ZSVFJGCGSA-N 590.754 4.540 30 1 KJEF COc1cc(OC)cc(N(CCCN2CCC[C@@H]2CC#N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204146413 MCCRDQXDXGETPQ-JOCHJYFZSA-N 511.630 4.954 30 1 KJEF CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@](O)(CC(=O)O)C(=O)O 238749556 LLWIRIPHZKGZBH-XRFUXEDISA-N 575.699 4.532 30 1 KJEF CC[C@@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@@H](N(C)C)[C@H](C)O2)/C=C/C(C)=C/[C@H]1C 255251376 ODLKPFLESVWDHY-BODKINTOSA-N 911.184 4.543 30 1 KJEF COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@H]([C@H](C)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl 257515862 PSNOPSMXOBPNNV-YWKDDNNDSA-N 655.188 4.734 30 1 KJEF in-vivo C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OP(=O)(O)O)c1ccc(F)cc1F 299808044 HDXQYFHZOTYZIJ-GGZJQHSXSA-N 622.562 4.705 30 1 KJEF C#C[C@@H](C)Sc1nnc(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)c(C)c2)n1-c1cccnc1 621477633 RADPOUVKIINCAD-LJQANCHMSA-N 504.637 4.734 30 1 KJEF CNC(=O)[C@@H]1Cc2ccccc2[C@](C)(c2ccc(NC(N)=S)cc2)N1C(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO 963928167 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COC1=CC(C)=C[C@H](C)[C@H](O)[C@H](C)CC(C)=CC=C[C@H](OC)[C@H]([C@H](C)[C@H](O)[C@H](C)C(=O)C=C[C@H](C)[C@@H](C)O)OC1=O 2356641321 LZUOOFGZMKQIEU-DXNHSNHWSA-N 576.771 4.704 30 1 KJEF CCCC[C@H](O)[C@H](O)C=CC1=C(C[C@H](O)CO)[C@H](CC[C@H](O)[C@@H]2N[C@H](C)CCC[C@@H]2CC(=O)O)N[C@@H]2[C@@H](C#Cc3ccccc3CC1)C=CC[C@]2(O)Cc1ccc(O)cc1 2356773324 WQXCWDDSNBUHBJ-OLRRFRKRSA-N 829.088 4.837 30 1 KJEF CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1C(=O)[C@H](O)[C@]1(C2CCCCC2)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3C[C@H]3[C@H]4CC[C@@H]([C@@H]5CNCN5)C[C@H]4CC[C@H]3O)OC(=O)[C@@H]3O[C@@]312 2356775353 KNVHEECIBUUCAB-YEVSGEJBSA-N 790.995 4.533 30 1 KJEF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(C[C@H](O)CC[C@@H]31)O[C@H]2CCc1cc(N)nc(-c2cc(N)nc(CN3C=C4N=CC=C4C3)c2)c1 2356816413 DAXVYCOOVFPCIF-SJJHLJITSA-N 746.821 4.578 30 1 KJEF C=C1[C@H](O)[C@H](OC(=O)c2ccccc2)/C=C(\C)CC[C@@H]2C([C@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@@H]12 44305634 BQOJFPTWLOFINV-MHGZBKNESA-N 596.673 4.735 30 1 KJEF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\c5ncc(Cc6cc(OC)c(OC)c(OC)c6)c(N)n5)c5cc(F)ccc54)[C@H](C)C3)c(F)c21 95539274 KYMPRCOFSKKBNA-QRKUWNJDSA-N 800.795 4.761 30 1 KJEF CN(C)c1ccc(S(=O)(=O)/N=C(\O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 95555908 GDRRHBZSXZXDLL-UHFFFAOYSA-N 555.528 4.670 30 1 KJEF COc1ccc2c(c1)CO[C@@H]1[C@H]2C2=C(OC1(C)C)C(=O)C1=C(OC(C)(C)[C@H]3COc4cc(OC)ccc4[C@@H]13)C2=O 102163336 ZZIRBQNWSLYJHC-NSRMISGKSA-N 544.600 4.756 30 1 KJEF C=CCCCC[C@@H](C)CCC/C=C\C#CCC[C@H](OC)C(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 145670581 DEHUAXGMZWQADO-GVTOENGMSA-O 560.689 4.638 30 1 KJEF CCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)Nc2ccccc2C(N)=O)CC[C@H](c2ccccc2)CC1 253639302 RTQSBEJKQYUGOX-ZZIPPKLRSA-N 908.117 4.884 30 1 KJEF N#Cc1cccc([C@@]2(c3cccc(CN4CCC5(CC4)OCCO5)c3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962965494 LDMPUIYQPKEWBH-HVNZXBJASA-N 580.031 4.720 30 1 KJEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(COC(=O)CCC(=O)O)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963181149 MLDVSYIVXCRXNX-WOYVSLSNSA-N 710.142 4.571 30 1 KJEF CCc1cc2c(cc1N1CCN(CC3(O)C[C@H](C)O[C@@H](C)C3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 1772581384 QSCVVZXBAXYWOL-SFTDATJTSA-N 540.708 4.913 30 1 KJEF CC1=C[C@@H](O[C@H]2CCCCO2)C(=O)C=CC=Cc2csc(n2)[C@@H](C)N2C(=O)C[C@@]([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)(CC1)[S@]2=O 1857742497 ATFISCUSRDIBNV-ITDHVFJESA-N 706.861 4.695 30 1 KJEF CCCCCCCCCCCCCCOC[C@@H](CO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)OCCCCCCCCCCCC 2356358112 XBNMIZCKYXAGFZ-IYWHVKLXSA-N 781.078 4.651 30 1 KJEF CC(=CC(=O)C[C@H](C)CC=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O 2356406420 WBEULDKDYXTESO-SRTCZYHUSA-N 510.671 4.764 30 1 KJEF CC1=C[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)CC[C@H](O)C1=O 2356717635 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CCCCCCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc(N)c3C=C[C@@]2(CO)Cc2c[cH-]cn2)c1 85631435 PIWSXFJZDMFEIX-AUNWAZDDSA-N 588.725 4.664 30 1 KJEF biogenic,in-vitro CN(C)c1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)ccn1 95582042 LNSVCRSZENHHQQ-UHFFFAOYSA-N 513.004 4.784 30 1 KJEF COc1cc(/C=C/C(=O)CC2=C[C@@H](c3ccc(O)c(OC)c3)SC(NC[C@H]3CCCO3)=N2)ccc1O 100115859 XBFCWJUMKSZPEO-LFRPXNKVSA-N 510.612 4.584 30 1 KJEF N#Cc1cccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1 103248785 JMDJVYRZNMQKFS-UHFFFAOYSA-N 506.346 4.628 30 1 KJEF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)/C(S)=N/c1cccc(C)c1)CC1(CCN(C(C)=O)CC1)O2 104453474 XDSWOENJFMFXTO-YCVJPRETSA-N 608.805 4.799 30 1 KJEF CC(=O)OC[C@@H]1O[C@H](n2c(C)c(/N=N/c3ccc(C)cc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 254143334 HIPFSHCFKBXOCU-AXMDQWSWSA-N 612.661 4.686 30 1 KJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@@]2(O)[C@@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)N1 587722449 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30 1 KJEF C=C1[C@@H](OC(=O)/C=C\c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](O)[C@@H]1C[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C 103578774 PJEJIOGOWSHGTJ-SAEWVHCHSA-N 566.691 4.546 30 1 KJEF biogenic,in-vitro C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3 257700229 YPYHGMCHNBTMDB-PGEYHRLXSA-N 502.692 4.953 30 1 KJEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1 587897177 UBHHHZWSMCFSPF-UHFFFAOYSA-N 554.499 4.901 30 1 KJEF COc1cc2c(cc1OC)[C@@](c1ccc(CN3CCOCC3)cc1)(c1cccc(C#N)c1)N(C(=O)c1ccccc1N)CC2 963158118 MRZUNQFCZJXSQS-PSXMRANNSA-N 588.708 4.980 30 1 KJEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1cc(B2OC(C)(C)C(C)(C)O2)ccc1N)c1ccccc1F 963587791 XLLSLIUIJCKVFA-PBYQXAPXSA-N 518.438 4.550 30 1 KJEF COC(=O)CCCC[S@](C)(=O)=NC(=O)c1cnc(N)c(C#Cc2cccc(NC(=O)Nc3cccc(C)c3)c2)c1 1772636477 VFXWOLXNXCBURA-FAIXQHPJSA-N 561.664 4.597 30 1 KJEF Cc1c(N2CCN(Cc3ccnc(C(F)(F)F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F 1857574737 RRBZMWAGEWKRHO-SANMLTNESA-N 664.626 4.961 30 1 KJEF C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](O)[C@@]23C(=C[C@H](OC(=O)CC(C)C)C[C@@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O 1857590469 RPWVYPXPSCDKKD-IICLKFBHSA-N 518.647 4.615 30 1 KJEF CNCc1cc(O)cc2c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c1cc2cc(c1)NC(=O)C(C)=CCC[C@H](OC)[C@H](OC(=N)O)C(C)=C[C@H](C)[C@H](O)[C@@H](OC)C[C@H](C)C2 2356801288 RLQCHFDHXLSDKB-XWHDBJDPSA-N 540.701 4.961 30 1 KJEF CC(=CCC[C@H](CO)CCCC(=CC(=O)c1cc(O)ccc1O)C(=O)O)COC(=O)C=Cc1ccc(O)cc1 2356865404 WBYKXERGVQRZFU-QFIPXVFZSA-N 538.593 4.759 30 1 KJEF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCC[C@@H]31)O[C@H]2CCc1cc(=N)[nH]c2c1CCc1c-2cc(CN2C=C3N=CC=C3C2)[nH]c1=N 2356866314 WOMUIXRZSQJGGT-PRSVSSKXSA-N 742.833 4.976 30 1 KJEF CS(=O)(=O)/N=C(\O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCC1 40891737 CSAUWVPMGSPKOI-MHZLTWQESA-N 522.667 4.805 30 1 KJEF CCN1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ccnc4ccccc34)n2)CC1 72118891 AWXXWSHOXABHAO-UHFFFAOYSA-N 520.519 4.988 30 1 KJEF COC1=CC(=O)c2c(c(-c3c(OC)cc4c(c3O)C(=O)c3c(O)cc(C)cc3C4=O)c3cc(C)cc(O)c3c2O)C1=O 85856838 CSNMBHGRIJRLJQ-UHFFFAOYSA-N 566.518 4.639 30 1 KJEF C[C@@H](c1cc(F)c(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@H]4CCN(C)C4)c3c2)c1=O 144978690 XMYRGZQMTCJEJK-UNMCSNQZSA-N 574.603 4.535 30 1 KJEF CC(C)[C@H](C(=O)NO)N(CCNC(=O)c1cccc(C(=O)NCCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 150344349 JPMXJRBHCOULJI-NCRNUEESSA-N 913.088 4.922 30 1 KJEF in-vitro CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@]12C 255270247 TXWSMSPRFREESP-YVGMQRIPSA-N 508.611 4.960 30 1 KJEF CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(C#N)cc3)C[C@@H]2C)c2ccc(C)c(Cl)c2)CC1 299856053 HDEUIXPAGMWAJN-DEOSSOPVSA-N 550.147 4.708 30 1 KJEF COc1cc2c(cc1OC)[C@](C1CC1)([C@H](C#N)c1ccc3c(c1)OCO3)N(C(=O)c1ccccc1N)CC2 963154394 CPJGWTMGJYBWMH-WVXBCFDCSA-N 511.578 4.626 30 1 KJEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1C(=O)N1CCn2cncc2C1 1772578916 YFOYNJJCZPRNNF-AREMUKBSSA-N 562.552 4.906 30 1 KJEF CC(=O)O[C@H]1[C@H](OC(C)=O)C[C@H](C)O[C@@H]1O[C@@H]1C[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]2(C)[C@@H]1[C@](C)(O)C(=O)C=CC(C)(C)O 2356655288 DTQCNFQYNFYSFP-XUTJIXCCSA-N 716.909 4.772 30 1 KJEF CC(=C[C@H](O)C[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C4C(=O)C[C@@]12CCCCC[C@@]41CCC(=O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)O 2356738972 QIBVNECFIFDIOP-CKKMROLOSA-N 556.740 4.768 30 1 KJEF COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCn2ccc3c(cnc4nc(C)nn43)c2=O)c2ccc(SC)cc2)C(=O)C[C@@H]1C 2356747207 XZKXLRZFDXKQNG-KPLMINTESA-N 759.241 4.865 30 1 KJEF CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(O[C@@H]2CC#C[C@@H](O)c3ccc([C@@H](N)NCCc4ccccc4)cc3CC3=CN=C4CN2C=C34)c1 2356817233 DIZHUZLIUPTRCQ-JIZFAUFDSA-N 718.895 4.912 30 1 KJEF Cc1cc(COc2ccc(S(=O)(=O)C[C@H](CC3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1 26740915 BVQJLICESKJIJB-AKRCKQFNSA-N 525.627 4.523 30 1 KJEF CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](OP(=O)(O)O)O[C@@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC 49733681 HEHQDWUWJVPREQ-MARQSKPRSA-N 711.871 4.914 30 1 KJEF CCC(=O)N(CCCNC(=N/C(=O)OC(C)(C)C)/N=C(\O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1 66114231 AAKSRQWMQIJJLY-UHFFFAOYSA-N 559.752 4.932 30 1 KJEF CCCN/C(=N\CC1CC1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 100977055 VUUJBRRBZNBKAX-LQUMWQQKSA-N 567.734 4.750 30 1 KJEF COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)NC(=S)N[C@H]2c2ccc(O)c(OC)c2)ccc1O 102959816 FRDXTFGYUMDVLA-RGYQFDODSA-N 560.628 4.598 30 1 KJEF COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)C)[C@]1(C)O[C@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2 150340885 GEWFLWGDLGSWHE-WMYSEWFESA-N 734.287 4.561 30 1 KJEF CCCCCCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@]5(O)[C@@H](O)[C@@H](C)C[C@H]5[C@@]4(O1)[C@H](C)C[C@]3(C(C)C)O2 255230872 LYWYUFRLVHXVSA-DIGNLXEUSA-N 594.830 4.829 30 1 KJEF CCC1=C(Cl)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@]2(O1)[C@@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 587289484 NIXJRWXBSDMCKB-MXYURWJUSA-N 865.344 4.881 30 1 KJEF 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@@]1(O)[C@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339294 YOYIAQPNFKYVAO-CMKMAWOQSA-N 620.689 4.969 30 1 KJEF COC1=C(N)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O 587748491 XKMOJIFBSMTRAK-GUAKGESBSA-N 720.552 4.815 30 1 KJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@@]2(O)CC[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)N1 587821721 JTVJMPNUFHIYIN-IDFMMOHSSA-N 588.558 4.566 30 1 KJEF COc1cc2c(cc1OC)C1(CC(C#N)(c3ccccc3)C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809995 ZZHSWJQPJAXIDE-UHFFFAOYSA-N 505.574 4.903 30 1 KJEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(C#N)cc1C(=O)N1CCOCC1 1772592678 RCAFENOUABRSKR-VWLOTQADSA-N 538.526 4.670 30 1 KJEF C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN1CCCCC1)[C@@H]3OC 1772613621 RNHWMDWOWLKDPG-UWXBASRASA-N 798.027 4.965 30 1 KJEF CCCCCCCCCCNC(=O)C[N@+](C)(CCO)CCC[N@@+](C)(CCO)CC(=O)NCCCCCCCCCC 1857609038 ZGQNBLDBZXELRW-BCRBLDSWSA-P 586.947 4.768 30 1 KJEF CC1=CC[C@H](O)C=C[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(=O)C(=C3O)NC(=O)C(C)=CC=CC=C[C@H](C)[C@@H](O)CC1=O 2356341923 ZXLHPLMVMGZDLN-XBKSGHNVSA-N 701.813 4.853 30 1 KJEF C=C1[C@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)CC 2356383879 BZGKOFHFODQHBU-OYJKJBRFSA-N 800.895 4.758 30 1 KJEF C=C(C)O[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]3C(=C)[C@H](O)CC[C@]3(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=C1C)C2(C)C 2356566151 BFWVBHIPZJAZTG-SYFOYSNESA-N 596.717 4.819 30 1 KJEF C=C(C[C@@]12C[C@H](C)C[C@@H](O1)[C@@H]1O[C@]3(C[C@@H]1O2)NC[C@H](C)C[C@@H]3C)[C@@H]1O[C@](O)([C@H](O)[C@@H]2C[C@@H]3O[C@]4(CC[C@]5(C=CC[C@H](C=CCCC(=O)O)O5)O4)[C@H](C)C[C@@H]3O2)C[C@@H](O)[C@@H]1C 2356589855 VQUZGOMLLDAZQP-MTKAZITISA-N 844.052 4.981 30 1 KJEF CC(C)=C(C)C(=O)[C@@H]1C[C@H](O)[C@]2(C)CO[C@@H]3[C@H](O)[C@]4(C)C5=CC(=O)O[C@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@@]1(C)[C@@H]32 2356787675 VLCUGIGKHWIPRQ-NSAVGXSJSA-N 538.681 4.935 30 1 KJEF C[C@@H]1C#CC2=C[C@H](N)NC=C2CO[C@H](C[C@@H](O)[C@@H]2CCc3c(ccc(O)c3OC3CCCCC3)C2)CCC1 2356827972 IRARAZQLHULLGN-QCZFUDPQSA-N 520.714 4.867 30 1 KJEF CCCCNC(=O)C1=C(N)[C@@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)SC1=Nc1ccc(C)cc1C 263590866 WMNNUPUIYOTKDD-MHZLTWQESA-N 597.807 4.700 30 3 KJEF 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C=C(C[C@@]12C[C@H](C)C[C@@H](O1)[C@@H]1O[C@]3(C[C@@H]1O2)NC[C@H](C)C[C@@H]3C)[C@@H]1O[C@](O)([C@H](O)[C@@H]2C[C@@H]3O[C@]4(CC[C@]5(CC=C[C@H](/C=C/CCC(=O)O)O5)O4)[C@H](C)C[C@@H]3O2)C[C@@H](O)[C@H]1C 257477184 LSYSMWZQLCJTKR-CPUAAZFBSA-N 844.052 4.981 30 1 KJEF endogenous,in-man N#Cc1cc([C@]2(c3cc(F)ccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn(C2CC2)c1=O 587574081 YSAQNJVLANCCTK-VAVYLYDRSA-N 510.477 4.511 30 1 KJEF C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@]3(C[C@]2(C)[C@@]1(O)C(=O)CO)N[C@H](C)Cc1cc(Br)c(F)cc13 587822723 QIVSKUXMFGZDBL-YMBWYZJPSA-N 586.542 4.774 30 1 KJEF COc1ccc(Cl)cc1C#Cc1cnn(S(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)c1 587914047 UWISPRIQALXQQC-UHFFFAOYSA-N 519.726 4.963 30 1 KJEF CN1c2ccccc2[C@]2(C)CCN(C(=O)Cn3c[n+](CC(=O)c4ccc5ccccc5c4)c4ccccc43)[C@@H]12 653801632 SDVGCNZRTKLZIG-SAIUNTKASA-N 515.637 4.931 30 1 KJEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=C[C@]4(c5ccc6c(c5CCN4C(=O)OC(C)(C)C)NCCC6)[C@@]3(C)[C@@H](O)[C@H]12 961782427 YCMYCZRRRPYAOA-OLKLOKTRSA-N 520.670 4.724 30 1 KJEF N#Cc1cccc([C@]2(c3ccc(CN4CCCCC4)cc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963223776 HSZOWEKXVQUQLL-BHYZAODMSA-N 502.618 4.983 30 1 KJEF CS(=O)(=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C(=O)NCC(F)F 1772641048 QSBGGTNIKRXLOK-JOCHJYFZSA-N 582.507 4.556 30 1 KJEF CC[C@]1(CNC(=N)NC2CCCCC2)C#C[C@@H]2CCC[C@H]3C[C@@H](CCN3)Oc3cc(c(CO)cc3O)C[C@@H]2[C@H](OC(C)=O)C[C@H](O)CC1 2356358134 XJAPITCFWBZBGA-USABWTHUSA-N 666.904 4.666 30 1 KJEF CC1=C[C@H](C)CC=C[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]23C(=O)C=CC(=O)C1 2356410441 LFDFZBDKZJEWNS-GNYCAGJUSA-N 512.650 4.765 30 1 KJEF CCCCCCCc1occc1[C@@H]1OC(=O)[C@@H]2O[C@]23[C@]1(C)C[C@@H]1CC[C@H]2C(=O)OC[C@@]45[C@@H]2OC(C)(C)[C@@H]4C(=O)[C@H](O)[C@@]3(C)[C@H]15 2356562226 QOGMCGSCBAONLL-JRFUCWTDSA-N 610.744 4.867 30 1 KJEF CCC[C@@H]1CC[C@@H]2O[C@@H]3[C@H](CCCC[C@]3(O)[C@](C)(O)[C@@H]3CC[C@]4(O)C5=C(NC[C@H](C)O)C(=O)[C@@]67CC#CC[C@@]34C[C@H]3C=C[C@H](C4=CN[C@H](N)C=C4)C[C@@]6(C[C@H](O)[C@@H](O)C7)[C@H]53)[C@H]2CC1 2356865192 WJTHAHYEJQJQCV-DMUUMYKWSA-N 870.185 4.793 30 1 KJEF C=CCNc1nc(N2CCC(NC[C@@H]3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C 13759606 OKMJCAKATGKSFX-AREMUKBSSA-N 521.669 4.893 30 1 KJEF COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 85529900 GEWFLWGDLGSWHE-MTWYKHQPSA-N 734.287 4.561 30 1 KJEF biogenic,in-vitro CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 95544604 FORDDGQEBKGBKC-FTJSZWTNSA-N 762.948 4.822 30 1 KJEF CC(C)=CCc1c(O)cc(O)c2c1O[C@@]13C(=C[C@H]4C(=O)[C@@]1(CC=C(C)C)OC[C@@H]3[C@H]4CN1CCCC1)C2=O 103095932 BZRCDVZRBJTPNU-VQALYZJQSA-N 519.638 4.513 30 1 KJEF C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C 104380109 QWNCSRABFTZSCB-NSOVKSMOSA-N 554.776 4.928 30 1 KJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)-c1cc(Br)ccc1[C@@]2(O)C(=O)O 587884496 MUKMJCSKRMQGLB-RUZDIDTESA-N 545.216 4.767 30 1 KJEF Cc1c(O)ccc2c1[C@]1(C[C@@H]3CC[C@H]4[C@@H]5CC[C@](C)(O)[C@@]5(C)CC[C@H]4[C@@]3(C)C[C@@H]1C=O)N[C@H](C(=O)O)C2 963473252 SJTLIKIEKNIGAB-HGANAQIKSA-N 509.687 4.714 30 1 KJEF Cc1cc(C#N)cc(C)c1Oc1nc(=N[C@H]2CCCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)[nH]c2ccsc12 1857548132 LMKXOQZAIGANEY-QFIPXVFZSA-N 562.721 4.508 30 1 KJEF Cc1cc(COc2ccc(S(=O)(=O)C[C@@H](CC3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1 26740911 BVQJLICESKJIJB-GWQXNCQPSA-N 525.627 4.523 30 1 KJEF CC(=O)N1CCN(c2nc(CO[C@@H](c3ccc(C#N)cc3)c3cncn3C)c(-c3cccc(Cl)c3)cc2C#N)CC1 29326628 NSUUDAUUQPVPAO-PMERELPUSA-N 566.065 4.854 30 1 KJEF N#CCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 82197494 MRRZRQOLAXNOAD-XCZPVHLTSA-N 511.622 4.528 30 1 KJEF CCN1CCC(C#N)(NC(=O)[C@H](Cc2c(F)cc(OC)cc2F)NC(=O)c2ccc(-c3ccccc3Cl)nc2)CC1 100731266 RHSRMRRLWJFVCB-MHZLTWQESA-N 582.051 4.524 30 1 KJEF C=C(C)[C@@]12C[C@@H](C)[C@@]34O[C@@]5(CCCCCCC[C@@H](C)[C@H]6[C@H](C)[C@H](OC(=O)c7ccccc7)[C@@](O)([C@H](O)[C@@]7(CO)O[C@H]7[C@H]3[C@H]1O5)[C@@H]64)O2 169291513 IAPHKDDUYAWCMB-RMDWDUOUSA-N 638.798 4.519 30 1 KJEF CCN(C)C(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(N(CCN(C)C)C(C)=O)cc1)c1ccccc1 169724176 ZUUYXUJYVRIKRA-KLZLXOCPSA-N 525.653 4.550 30 1 KJEF CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=S)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1-c1ccccc1 195477640 JFVOFTLGWNTAFL-BDHKXDTESA-N 720.753 4.864 30 1 KJEF C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](C)NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)c1ccnc2ccc(OC)cc12 205687766 WTONVWGKOKQSRH-PBQPHSNISA-N 638.721 4.606 30 1 KJEF CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(CN3CCCCCC3)cc2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 299808742 ZZGGXSDOXMJJCM-VPUPCCSGSA-N 961.244 4.819 30 1 KJEF COc1ccc(S(=O)(=O)ON=C2C=C(C)C3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(C)=C2)cc1 587841838 SBVPTKRSNISMPT-YAOANENCSA-N 535.435 4.994 30 1 KJEF Cc1cc(OCc2noc(C[C@@H]3C=CCCC3)c2-c2cccnc2)ccc1C#CCOC(=O)NCCN1CCN(C)CC1 621485664 DYUKMYOLKRTFQE-HHHXNRCGSA-N 583.733 4.848 30 1 KJEF Cc1ccc(S(=O)(=O)/N=C(/CCNC2=CC(=O)c3ccccc3C2=O)Nc2ccc(Cl)cc2)cc1 653723533 LODBMOYLPBKALC-UHFFFAOYSA-N 507.999 4.791 30 1 KJEF C=C(NN=C1SCC(=O)N1C[C@]1(c2cccs2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21)c1cccs1 962720018 YHZBORWLMSGSAH-KOSHJBKYSA-N 562.664 4.806 30 1 KJEF CC(=O)OC[C@]1([C@@]23OC(C)(C)O[C@@H]2C[C@@H]2[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]23C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963156334 ZXVVVACIHCSGET-KVXGZLAQSA-N 748.842 4.967 30 1 KJEF COc1cc2c(cc1OC)[C@@]1(CC(C)(C)Cc3nc(O)c(C#N)cc31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772859 BBFMNIJWDNVUGI-JGCGQSQUSA-N 550.615 4.641 30 1 KJEF CNC(=O)[C@@H]1Cc2ccccc2[C@@](C(=O)O)(c2ccc(Br)s2)N1C(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO 963946739 JIDXKTXATNJZOS-QLWQQNAWSA-N 694.695 4.976 30 1 KJEF CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1C(=O)N[C@H]1CCOC1 1772603470 YFFJUPIMCPZJIZ-YADARESESA-N 556.541 4.546 30 1 KJEF C#CCOCCOCCOCCOCCOCCOCCOc1ccc(-c2nc3cc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)ccc3[nH]2)cc1 1772613488 VYGLZAJHGLPZKY-UHFFFAOYSA-N 726.875 4.637 30 1 KJEF C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(CC(=O)N3CCCC[C@@H]3C(=O)O[C@H](C(C)=C[C@@H]3CC[C@H](O)[C@H](O)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@H]2OC 2356443241 FYYHDEVDDBWQIW-XEVNJJLTSA-N 776.021 4.806 30 1 KJEF C=C(C)O[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]3C(=C)[C@H](O)CC[C@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C 2356566149 BFWVBHIPZJAZTG-RDVKTRIGSA-N 596.717 4.819 30 1 KJEF CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](C=CC=CC=C(C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)C[C@H](O)C1(C)C 2356801323 RMIMJJPXFGIRDL-JOEUGHEHSA-N 780.956 4.516 30 1 KJEF CCN[C@@H]1C=C2C=CCC[C@@H]2C[C@@H]1COC(=O)[C@]12O[C@]1(CC=C(C)C[C@@H](NC(=N)NC)C1=CCNC3=C1CC[C@H](NC)N3)C(=O)c1cccc(CC(C)C)c1C2=O 2356857169 SGZRJQNKKNZPPD-JVRFCBSRSA-N 780.027 4.715 30 1 KJEF COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCNCC4)c(OC)cc23)c(Cl)cc1Cl 28888048 XPRRLPNUCNFQJO-UHFFFAOYSA-N 510.425 4.821 30 1 KJEF COc1ccc([C@@H]2NC(=S)NC(/C=C/c3ccc(O)c(OC)c3)=C2C(=O)/C=C/c2ccc(O)c(OC)c2)cc1 84587928 BFLZZZGPFHBJEL-LBPUQRCLSA-N 544.629 4.892 30 1 KJEF COc1cc(-c2nnc(SCC(=O)Nc3ccc(/C(C)=N/O)cc3)n2-c2ccccc2)cc(OC)c1OC 103231764 XJBIGYDXPXXENB-KBVAKVRCSA-N 533.610 4.889 30 1 KJEF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)/C(S)=N/c1cccc(C)c1)CC1(CCN(C(C)=O)CC1)O2 104449746 XNESDXPCZBGPLQ-IAPPQJPRSA-N 596.794 4.656 30 1 KJEF 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C#CCN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H]1c1ccccc1Br 61936377 VZBDKLAPLSVZJK-WOJBJXKFSA-N 504.178 4.902 30 3 KJEF COc1cc2cc3c(Nc4cc(OC)c(OC)c(OC)c4)c(C#N)cnc3cc2cc1OCCN1CCOCC1 14945449 IDFGFXNUUGBOLS-UHFFFAOYSA-N 544.608 4.749 30 1 KJEF O=C1C=C(c2ccc(O)cc2)O[C@H]2C(c3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O)=C(O)C=C(O)[C@H]12 28467718 OOGZZLPUELBBJI-IHLOFXLRSA-N 540.480 4.632 30 1 KJEF C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H](c2ccnc(N)c2)[C@@H](c2cccc(O)c2)C#CC[C@@H](Cc2ccc(N)nc2)[C@]1(C)O3 85595155 DCDDAXXTHSZHLP-BFKRVOJPSA-N 771.871 4.994 30 1 KJEF biogenic,in-vitro C/C(=C\Cc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2O)c1O)COC(=O)/C=C/c1ccc(O)cc1 95912162 XXQUTHYOIGFGPG-BVTPYRBLSA-N 502.519 4.856 30 1 KJEF biogenic,in-vitro O=C(O)[C@H](Cc1ccc(-n2c([C@@H]3CCCCN3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2 100077505 MONYNIRDTFXWKB-UNMCSNQZSA-N 578.511 4.960 30 1 KJEF CCC#CCOC(=O)[C@H]1CCCN1C(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 104949555 WWLDGXTZFSVNCA-XMMPIXPASA-N 546.649 4.761 30 1 KJEF C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[C@H](CN)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O 150576068 CAPRCQDSTLSUNM-XMSJJMORSA-N 750.023 4.632 30 1 KJEF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@@H]1c1cccc(N/C(=N/C#N)NCCNC2CCN(c3ccccc3C(F)(F)F)CC2)c1 169718504 PFNOWYPYUUWWIO-YTMVLYRLSA-N 653.706 4.597 30 1 KJEF COC(=O)[C@@]12C(OC)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C 255192293 ADOYBIJMQNENDD-OCJUXHLASA-N 500.632 4.585 30 1 KJEF O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1cc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)c([N+](=O)[O-])n1)(C3)C2 587885435 IKZOHBRJGAOJQB-PISAZTPISA-N 545.423 4.579 30 1 KJEF CC[C@H](C(=O)Nc1ccc2cc(C(=O)O)[nH]c2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O 1772641338 SVNKORJSWJTHRX-JOCHJYFZSA-N 504.930 4.818 30 1 KJEF CCCCCCCCCC=CCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC 2356283586 UICBBJKOSYBMPT-BDVXJSCDSA-N 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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC(F)F 169026746 IAWKVVNKOOMFDE-LZBNLXPCSA-N 894.184 4.652 30 1 KJEF C=C1[C@H](OCC(C)C)[C@@H](O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C\[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O 169326275 IRBRSTWNGIELEA-SAAVLZIQSA-N 793.907 4.959 30 1 KJEF CC1=C[C@H]2C/C=C/C=C/C[C@H](O)C/C=C/C[C@H](C)[C@@H]3[C@@H](C(=O)C(=O)O)SC[C@H]3C(=O)C3=C(O)[C@@]2(C[C@H]1C)OC3=O 255278213 WWHAZVYADWRKPA-TVFVJDCHSA-N 570.704 4.507 30 1 KJEF C=CC(C)(C)[C@@]12C[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 587523975 IRTZWVWLFPYORA-OIGHAPBVSA-N 605.695 4.581 30 1 KJEF C=CCNC(=O)c1cc([C@]2([C@H](C)c3ncc(C(F)(F)F)cc3Cl)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c[nH]1 961949889 KOXIABGHYZNVRG-SVGZPIOISA-N 737.179 4.737 30 1 KJEF C=CCC[C@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962669781 QIVWPDDLHDNSJM-IOWSJCHKSA-N 512.459 4.842 30 1 KJEF CC(C)=CC[C@@H](OC(=O)CC(C)C)C1=C[C@@]2(NCCc3c(C(=O)O)cccc32)c2c(O)ccc(O)c2C1=O 963131701 NRRAYYQKDFERNO-HLADLETHSA-N 519.594 4.622 30 1 KJEF CCN(CC)CCN(CC)Cc1cccc(C(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)c1 1857566068 WDJQBBUCKVCJPB-PYJPSREISA-N 622.847 4.810 30 1 KJEF N#Cc1ccnc(N2C(=O)CC[C@H]2CC(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1 1857650034 PWXAIRIXMQTTSE-DCFHFQCYSA-N 596.997 4.715 30 1 KJEF COc1cc(-c2[nH]c(SCC(=O)NC(=O)Nc3ccccn3)nc(=Nc3ccccc3Cl)c2C#N)cc(OC)c1OC 1857760492 DFKMNEKADWRWLG-UHFFFAOYSA-N 606.064 4.695 30 1 KJEF COCCCNCC1=C[C@@H]2C[C@]3(O)[C@](C4CCCCC4)(CC[C@@H]4[C@@]5(C=O)CC[C@H](O)[C@H]6C[C@H]7C=CC[C@H](C8CCCC8)[C@H]7C[C@@H]([C@@H](O)[C@]43O)[C@@]65O)[C@@H]2C2=CC(=O)O[C@H]12 2356353938 UNYREMOZXDIJQI-KMFBHANLSA-N 804.078 4.950 30 1 KJEF 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4.724 30 1 KJEF CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)[C@@H]5CC[C@]3(CC[C@@]12CCc1cc(O)cc(N2CCCC2=O)c1)[C@@]45C 2356746030 PAGAALLCVQOOLH-PEIXRVMUSA-N 691.906 4.837 30 1 KJEF CC(C(=O)O)=C1CC[C@]2(NC(=N)N)C=C[C@]3(C[C@]4(O)C=C[C@@]5(O)C6=C7C(=O)C[C@]3(C)[C@]64CCC#CC[C@]3(C)C(=O)CC[C@]7(C)[C@H]3[C@@H]5C3=Cc4ccccc4CC3)[C@H](CCO)[C@@]2(O)[C@H]1O 2356765806 PSNSRYAYZKTNGJ-OLQBRHCUSA-N 872.072 4.586 30 1 KJEF CCN[C@@H]1C=C[C@H](CC)C[C@@H]1COC(=O)[C@@]12O[C@@]1(CC(CO)=C(C)CCC1=CCNC(N)=C1)C(=O)c1cccc(CC(C)C)c1C2=O 2356846021 OJPBHDLTHXTKBM-PRJLRABHSA-N 645.841 4.704 30 1 KJEF CCN[C@@H]1C=C2C=CC[C@@H]3CCCC[C@H](C)Cc4cccc5c4C(=O)[C@@]4(O[C@]4(CC=C(C)C[C@@H](NC(=N)NC)C4=CCNC(NCNC)=C4)C5=O)C(=O)OC[C@H]1C[C@@H]23 2356862047 UWKYQTNXOVPERK-PMJLKJJQSA-N 794.054 4.962 30 1 KJEF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccccc1Br 29127344 ZPEYTIIEGBXKAO-PDCLKMPQSA-N 544.405 4.983 30 1 KJEF CC(/C=C/[C@H](O)C(C)(C)O)=C\C=C\C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](O)[C@]1(C)C(=O)O 49881624 BFXURJMJLCLDTO-YEFBFBKYSA-N 500.676 4.751 30 1 KJEF O=CCN1C(=O)[C@@H](NC(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)N=C(c2ccccc2)c2ccccc21 73139806 CUQNVYMFAAYWPC-GDLZYMKVSA-N 546.583 4.574 30 1 KJEF C=C1CC[C@@H](C/C=C2/CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)C(C)(C)[C@H]1C/C=C1/C(=O)OC[C@@H]1O 95915042 VNSBDFFVDBCTKZ-DJUAAHKOSA-N 516.675 4.719 30 1 KJEF biogenic,in-vitro COc1cc2c(N3CCN(/C(S)=N\c4ccc(C#N)cc4)CC3)c(C#N)cnc2cc1OCCCN1CCCCC1 101017730 ZJOHAEZPXFNGLV-UHFFFAOYSA-N 569.735 4.981 30 1 KJEF C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC(C)=O)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 140720776 XAASNVIFBXDFJJ-KSNPYHPRSA-N 556.696 4.676 30 1 KJEF CCCCCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H]1C 169342418 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