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C=C[C@H]1C=CC=C[C@H]1/C=C/OCC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)NCCCC)[C@@H](C)CC 34802581 LKRKFZSBAJDUFF-ZUMDXQLOSA-N 531.738 3.790 30 1 KHEF CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccccn1 49781176 OAWVVUAPNMPUFU-CPCREDONSA-N 699.857 3.885 30 1 KHEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F 95702539 PPKUVELNDZAWAQ-NOMHHCBYSA-N 515.585 3.613 30 1 KHEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 95733716 OOYLJRYZMKTJGR-SXDGJLEOSA-N 538.710 3.698 30 1 KHEF CO[C@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)C[C@@H](c3ccccc3)CC(=O)N(C)C[C@H]1O2 95898517 CIRYYAWURCKBQH-PHIRODEFSA-N 505.615 3.608 30 1 KHEF COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C#N)ccc12 103275726 VACPWIZSMORWDJ-AREMUKBSSA-N 517.563 3.733 30 1 KHEF C=C(C)[C@@H]1C[C@@H](O)[C@@]2(C)C3=CC[C@@H]([C@@H]4CO[C@](O)(C(C)(C)O)[C@H](OC(C)=O)C4)[C@]3(C)CC[C@@H]2[C@@]1(C)[C@@H](O)CC(=O)OC 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C[C@@H]1O[C@H](O[C@]23C(=O)C[C@](C)(O)C[C@]2(O)C=CC2=C3c3oc(-c4ccc(O)cc4)c4cc([C@@H]5C[C@H](O[C@@H]6CC[C@H](O[C@@H]7C[C@H](O)[C@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](O)[C@@H](C)O5)c(O)c(c34)C2=O)CC[C@@H]1O 2356716485 NRRLTLDCIOYASW-SMIUDCGRSA-N 949.012 3.880 30 1 KHEF CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@]4(CO)C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12CCc1cc(O)cc(N2CCCC2=O)c1 2356773147 RYRYAOSFUDCCSL-XOFXPLSLSA-N 695.894 3.809 30 1 KHEF CC[C@@H]1C[C@@H]2CCc3ccc(Cc4c(O)c5c6c(c4O[C@@H]4O[C@H](C)[C@H](O)C(O)(O)[C@@H]4O)CC#C[C@H](N)CC[C@@H](O)Cc4cccc(c4)C=Cc4c(OC(C)=O)cc(CO)c(c4C6=O)C5=O)c(C=O)c3[C@@]2(O)C1 2356774605 BMUNJGLCAUPUKK-KAZBUGALSA-N 986.080 3.826 30 1 KHEF CC[C@H](C)[C@H](OC(C)=O)[C@H](C)C1=CC(=O)C2=C(O[C@@H]3[C@H](C)C[C@@H]4O[C@H](C(C)(C)O)CC[C@]4(C)[C@@H]3[C@@H]2O)C1=O 2356838935 MERDNJKHMKQNFC-VSVUNIPVSA-N 532.674 3.673 30 1 KHEF CC(=O)O[C@H]1C[C@@H](O)CC[C@@](CNC(=N)NC2CCCCC2)([C@H](C)O)C#C[C@H]2CCC[C@H]3C[C@@H](CCN3)Oc3cc(c(CO)cc3O)C[C@@H]21 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C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(=O)C(C)(C)C=C[C@H](C)[C@@H](OC(C)=O)[C@@]2(O)C[C@@](C)(O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1O 1857549413 BIKKDGDHWIBYDW-APIWLDDOSA-N 692.758 3.521 30 1 KHEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H](C(C(=O)OC)C(=O)OC)[C@]21C 2356447089 LLTAUDOAGZRBPB-XOWHYWPYSA-N 528.598 3.961 30 1 KHEF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1CCC1=C[C@@H](C2=C[C@H](Cn4cc5cc[nH]c5c4)NC(N)=C2)NC(N)=C1)C3 2356852176 QNVJSDVEJXLHAZ-YLNJZJBKSA-N 752.869 3.892 30 1 KHEF CCCCCCCCCCCC[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 44086545 QYBFUSDXWPHDEF-AFESJLNVSA-N 557.736 3.668 30 1 KHEF C=C1[C@H](OC(=O)/C=C(\C)[C@@H](C)OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]([C@@]2(C)CO2)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 95590648 ILFZQXKYSBPJNP-REGSMWJNSA-N 562.656 3.502 30 1 KHEF C=C(Cl)CN1C[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]1CO 101496379 JIOAFJVZKFMEIF-HNALLPBGSA-N 522.082 3.699 30 1 KHEF CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O 150346956 WRLHYRADHSNDLJ-NKSNWBLISA-N 708.669 3.515 30 1 KHEF in-vitro CC(=O)O[C@H]1[C@H](CC(=O)/C=C/c2cccc(NC(=S)Nc3ccccc3)c2)OC[C@@H](OC(C)=O)[C@@H]1OC(C)=O 299831707 QNCIRXZSMIEOQO-LUQNUXGTSA-N 554.621 3.662 30 1 KHEF COc1ccccc1[C@@]1(c2ccc(C#N)cc2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O 961948109 GOWJEMUODNDBOL-HGSAKIFSSA-N 588.664 3.550 30 1 KHEF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCC(=O)NO)CC4)cn3)nc2n1C1CCCC1 1772637227 GSYCCFZNJMBJAS-UHFFFAOYSA-N 605.744 3.881 30 1 KHEF CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3[C@@]5([C@H](O)CO)CC=C[C@@H](C[C@H]5O)[C@]34C)[C@H]2C1 2356352256 PXXMCZMKLMLXPZ-IGIMSQCESA-N 542.757 3.791 30 1 KHEF C=C1C(=O)[C@H](O)[C@]2(C)C(=C)CC[C@H](OC(=O)C(C)C)[C@@H]2[C@]1(C)C[C@@H](OC(=O)C(C)=CC)[C@H]1COC(=O)C1 2356445387 AHIHEKNKKXUQMU-ZJLYGUOISA-N 516.631 3.864 30 1 KHEF C=C1[C@@H]2CCC[C@]2(C)C(=O)[C@H](C=C(C)[C@H](O)CC=C(C)C)[C@]1(O)CC=C(C)[C@H](CC=C(C)C)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O 2356493521 VUBUYKZBDJDUGV-YVDNCNEESA-N 762.978 3.700 30 1 KHEF C=C(Cc1cc2ccccc2[nH]1)[C@@]12CC#C[C@H](NC(=NC)NCCCO)C[C@]3(O)CC[C@H]([C@H]3C1)[C@@](C)(O)CC2 2356646178 RTNZAKBRJFKNMR-KJRKFISASA-N 532.729 3.658 30 1 KHEF CC(C)(O)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@@]3(C)CC[C@]12C 2356660229 CIFKSMSGUVGMGF-DVAFAKMVSA-N 502.692 3.750 30 1 KHEF C[C@@H](CCCCCCCCC(=O)CCCCCCCCC[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O 2356697915 WYXNNILAWDOXOQ-YDFNZNCCSA-N 749.939 3.829 30 1 KHEF 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)CCC(=O)[C@@H](C)[C@@H]1CC3=O 2356703180 QGVZQZMAEWLWAZ-CZGDNXONSA-N 500.632 3.950 30 1 KHEF CC[C@H](C)C[C@@H]1C(=O)O[C@@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@@H]5C[C@H](O)C(=O)[C@H](C)O5)cccc4C3=O)N12 2356804859 VAQMOMFXTRZQFX-YKZJJTIPSA-N 561.587 3.610 30 1 KHEF CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(O[C@@H]2CC#C[C@H](O)c3ccc4c(c3CC3=CN=C5CN2C=C35)C=CN[C@@H]4N)c1 2356822794 GFUALLVSBHGRKZ-CKMDMTFFSA-N 638.765 3.653 30 1 KHEF CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C 49592745 JYZBLBNKRABAJY-VMBGLQSHSA-N 650.898 3.957 30 1 KHEF CCC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1 162723069 LHOSCMCNLGTJKO-KESADLGGSA-N 733.914 3.511 30 1 KHEF CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(CC#N)cc3CCc3ccccc3)O[C@@H]1C2 169998176 UGKVIJMVQRJDEZ-OZJCNNKCSA-N 531.510 3.616 30 1 KHEF CC(=O)OC[C@@]1(C)[C@H]2[C@@H]3C=C(C)C[C@@H]4C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]21OC(=O)C(C)C 238746001 MCMXWRZASHUJFO-SZRUMCHTSA-N 530.658 3.800 30 1 KHEF CNC(=O)[C@@H]1Cc2ccccc2[C@](C)(Cn2cccn2)N1C(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO 963928116 IXNGYLRFFKHJIA-UTEULKTKSA-N 583.780 3.936 30 1 KHEF CNC(=O)[C@@H]1Cc2ccccc2[C@H](c2ccc(N(C)CCO)nc2)N1C(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO 963938243 KFGOKWCREPTOEL-NVGWLYTESA-N 639.844 3.737 30 1 KHEF C[C@]1(Cc2ccc(C(N)=NO)cc2)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(C(N)=NO)cc2)O1 1857760652 ZDAUMGAHZZIOCS-SANMLTNESA-N 524.574 3.579 30 1 KHEF CC(=O)OC[C@]12Oc3c(-c4ccc(O)c5c4O[C@]4(CO)C(=C(O)C[C@H](C)[C@@H]4OC(C)=O)C5=O)ccc(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O 2356399417 UYIWWMWDQWLQHT-OCXFXYDWSA-N 708.669 3.515 30 1 KHEF CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)=C[C@H](OC)[C@@H](O)[C@H](OC)C(=O)NC=Cc1ccc(O)c(Cl)c1 2356473440 FYBGSKAWXCBCIQ-PQTKUSSNSA-N 526.070 3.862 30 1 KHEF C[C@@H](CC(=O)C[C@@H](C)C(=O)O)C1=C[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]1C[C@@H]3O 2356559588 LDARGZHEYGQTJX-OSEHALLLSA-N 516.675 3.843 30 1 KHEF CC(=O)OC[C@]1(C)C(=O)CC[C@]2(C)C3=C(C(=O)C[C@@H]21)[C@]1(C)[C@H](O)C[C@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@@]1(C)CC3=O 2356728281 FDBSAJLAFMYDGR-MPCBFDFSSA-N 572.695 3.883 30 1 KHEF CCc1ccccc1C=CC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@H](O)[C@]1(O)C=O)Cc1cc[nH]c1 2356862535 VBWBKXZWIDWTPC-FHVOUVMASA-N 809.869 3.553 30 1 KHEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(C)=O)[C@H]21 70454921 QRRHSLGZWSABSR-ZQYVQHTBSA-N 548.632 3.537 30 1 KHEF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1[C@@H](O)c1cc(Cl)cc(C#N)c1 72112537 FXQXYIITXDDWGI-QHCPKHFHSA-N 520.394 3.920 30 1 KHEF C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCC)[C@H](O)[C@@]23C(=CC(=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O 84153912 OZXHOALOEFPAKA-JOBYXUAKSA-N 518.603 3.548 30 1 KHEF biogenic,in-vitro COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(OC)c2)O3)cc1 95702119 URTLQBRBAZEHCA-BXOOBUKZSA-N 572.662 3.883 30 1 KHEF COc1ccc(NC(=O)N(C)C[C@H]2Oc3ncc(C#CCC(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1 95702865 VFROLHUKGQFEHG-IPVFLDMMSA-N 522.646 3.872 30 1 KHEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F 95715001 BMZUIUPQOAERGM-DVHCVUMVSA-N 533.575 3.752 30 1 KHEF CC(=O)O[C@@H]1C[C@H]2[C@H]3[C@H](CC[C@]2(C)[C@H]1[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1)[C@@]1(C)C(=O)C=CC[C@]12O[C@@H]2[C@@H]3OC(C)=O 136479832 CDGFYLJJLUCIAX-CNYWDHJGSA-N 570.679 3.608 30 1 KHEF CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C\C(=O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O 148611329 VUEFRYQBOMQOMV-OEENLJKSSA-N 528.649 3.736 30 1 KHEF COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)C/N=C(\N)[C@@H]1[C@H](C)[C@H](C)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)/C=C/C(C)C)C(C)(C)C)C(C)C)[C@@H](C)c1ccccc1)c1nccs1 150339581 IPLUEZNPBSMCTA-IUSQTYAISA-N 837.101 3.876 30 1 KHEF in-vitro CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 167434559 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KHEF C=CCN(C)C(=O)C[C@@H]1c2[nH]c(=Nc3cc(OC)ccc3OC)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 2356590337 KPCIPLOHYVNHPF-YLQAXTBKSA-N 529.703 3.776 30 1 KHEF CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H](c2cc[nH]c(=N)c2)[C@@H](c2cccc(O)c2)C#CC[C@@H](CC2=CN[C](N)C=C2)[C@@]1(C)O3 2356864195 UYORYOHGUZJEKD-QCGDVBBHSA-N 745.809 3.869 30 1 KHEF C=C1[C@@H]2CC[C@H]3[C@]4(C)[C@H](OC(C)=O)CC[C@@](C)(C(=O)OC)[C@@H]4C[C@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@]3(C2)[C@@H]1OC(C)=O 28537168 OMJQQGOLDMKPAA-VBNIGULQSA-N 546.657 3.911 30 1 KHEF CCCCCCCCCCCCCOC(=O)[C@@H]1CC[C@@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1 70462989 IVVDPBRFHAVLGS-YFVCIRPISA-N 598.822 3.504 30 1 KHEF CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1OC(C)=O)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H]([C@@](C)(O)[C@@H](CCC(C)(C)O)OC(C)=O)CC[C@@]12O 84739195 MJKOCZIZHOHSNY-OWFCURGQSA-N 606.753 3.566 30 1 KHEF CCCCCCC[C@@H](CC(=O)O)OC(=O)C[C@H](CCCCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 87527734 PPMPLIBYTIWXPG-AXNHXVPQSA-N 504.661 3.697 30 1 KHEF in-vitro C/C(=N\CCCN1CCOCC1)c1c(C)nn(-c2ccc(Br)cc2Br)c1O 103521721 LPHUEKWVAYKILL-LPYMAVHISA-N 500.235 3.943 30 1 KHEF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1OS(C)(=O)=O 149303887 JPOSDFHBASHSQE-BGJGWITESA-N 534.560 3.999 30 1 KHEF N#CC1(COc2ccc3ncc(F)c(CCC45CCC(NCc6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1 206106454 HGPBSZHFLNTGOF-UHFFFAOYSA-N 558.614 3.982 30 1 KHEF C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(=O)c3ccccc3)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 238759734 CBJBLIHXPKXDKH-XWFHGNKCSA-N 712.745 3.577 30 1 KHEF CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)N[C@@H](C/C=C/c4ccnc5ccccc45)CCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O 253665664 FPBNLMCKNALYLR-FAXSSPRNSA-N 971.199 3.649 30 1 KHEF COCC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 253693583 JWLKABCMSVKVQR-KSPURTDZSA-N 575.054 3.820 30 1 KHEF CC(=CC[C@H](O)C[C@@H]1CCCN1C(=N)N)[C@H](O)CC=C[C@H](O)[C@H](C)C=C[C@H](O)CC=C(C)[C@H](O)[C@H](C)CC[C@@H]1C(C)=C[C@@H]2[C@H](O)[C@H](O)CC[C@H]2[C@]1(C)C(=O)C1=C(O)CNC1=O 2356499306 BCOQUXPMOLQABB-QVPDLYJGSA-N 855.127 3.608 30 1 KHEF CO[C@@H]1O[C@@H]([C@@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@]1(C)C[C@H](O)[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C 2356566996 CPDZEWXZPRHIGS-CIVQOEMCSA-N 574.755 3.959 30 1 KHEF C=C1[C@H]([C@]2(C)[C@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@H](C(=O)O)[C@H](OC(=O)[C@H](O)C(C)C)[C@]2(C)[C@H](c3ccoc3)[C@H](OC(=O)[C@H](C)CC)[C@H]3O[C@]132 2356647069 ACJBWXHPMXQERX-KHMJIOFVSA-N 832.893 3.680 30 1 KHEF COC(=O)[C@]12O[C@]1(CC=C(C)C[C@@H](Cc1ccc(O)cc1)C1=C[C](N)NC=C1)C(=O)c1ccccc1C2=O 2356854060 QAGPIARLVUYDBR-HWNGMCCRSA-N 513.570 3.529 30 1 KHEF COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCc1ccccn1 13816857 KFVPEXXTKAJCLF-UDUPXQMWSA-N 522.561 3.547 30 3 KHEF C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1 104222372 YPVAGRJIGHFQCC-KLJDGLGGSA-N 524.633 3.522 30 3 KHEF CC(=O)OC[C@H]1O[C@@H](SC2=NC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccc(Cl)cc3)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 49709403 MVYDPQYBEYVJEL-UEJVRRKOSA-N 651.134 3.800 30 1 KHEF CCC(=O)O[C@]1(C(=O)COC(=O)C(C)C)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C 58587321 ZHSRGZQSPBAHAM-ZICLUPMOSA-N 522.585 3.766 30 1 KHEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)CC1CC1 95700719 ZXGMQUXTRAXJOG-ISJBWFOZSA-N 516.704 3.646 30 1 KHEF COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(OC)c2)O3)cc1 95702116 URTLQBRBAZEHCA-KERYWQKISA-N 572.662 3.883 30 1 KHEF CC(C)=CC[C@@H]1C(=O)C2=C(OC(C)(C)C=C2)C(=O)[C@@]12OC(=O)C1=C[C@]3(O)C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@]14O2 103104337 DZXPHWBIDWFQQH-CUBKYLLHSA-N 578.658 3.902 30 1 KHEF CC(=O)O[C@@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O 119395694 GPTVOZHQPZXWDW-VUMPTSEKSA-N 510.627 3.986 30 1 KHEF endogenous,in-man CCCCOCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 163518372 NUKBLZHGEMRRQF-HHHXNRCGSA-N 688.873 3.631 30 1 KHEF CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]4CC[C@@H]3[C@]2(C)C[C@H]3O[C@@]4(C[C@@H](C)[C@H]3[C@@]12C)OC[C@]1(C)O[C@@H]14 255211766 GCMGJWLOGKSUGX-XYXZFYMXSA-N 660.845 3.710 30 1 KHEF C=C1[C@H](OC(=O)C[C@H](c2ccccc2)N(C)C)C[C@@H](OC(C)=O)[C@]2(COC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 255256303 OTDMUTOTRRFOKJ-KCNFETJBSA-N 861.938 3.866 30 1 KHEF C/C(=C\[C@H](O)C[C@H](C)[C@@H]1C[C@H](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)C(=O)O 257458116 JTBDTJVGIGEPFI-CZBYZMMASA-N 516.675 3.843 30 1 KHEF endogenous,in-man 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594.742 3.757 30 1 KHEF C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCNc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(F)(F)F)n1 1911578239 FDMWPIDFLXMVBS-LJAQVGFWSA-N 809.810 3.951 30 1 KHEF C=C1[C@H](OCC(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1OC(C)=O 2356336466 NHJNNLRBLBVYRH-LFFKSKIASA-N 708.798 3.755 30 1 KHEF C=CCc1ccc(O[C@@H]2O[C@H]3[C@H](CCCO)OC#CC[C@H](O)[C@H]([C@@H]4C=C[C@@H]5C[C@H](Cc6ccc(C(=O)O)cc6)C[C@]5(O)C4)C[C@@]2(O)[C@@H](O)[C@H]3O)cc1CCCOC 2356466836 ULJXLFNAFGMVQM-NBSPELHESA-N 790.947 3.715 30 1 KHEF CNCCNCC1=C[C@@H]2C[C@@]3(O)[C@]4(O)C[C@@H]5C[C@@H]([C@@H](C)C6CCCC6)CC[C@@H]6[C@@H](O)CC[C@](C=O)([C@H]4CC[C@@]34CCCC[C@@]13OC(=O)C=C3[C@@]24CO)[C@@]56O 2356512288 XHPDRYMQYZTUMF-OFKPZZMUSA-N 751.018 3.722 30 1 KHEF CCCC[C@H](CNCCC)COC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](NC(=N)NC)c1cc[nH]c(=N)c1)C(=O)c1ccccc1C2=O 2356528367 YHGYSBNTZQXWGM-AKUSVGCGSA-N 618.779 3.942 30 1 KHEF 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COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)C[C@@H](Cc2ccc3c(c2)=C[CH+]N=3)c2cc(O)ccc2-4)cc(CCCO)c1O 85568099 XCVFCDDAWSAUJW-IWUREYBXSA-O 636.721 3.564 30 1 KHEF biogenic,in-vitro C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](CC(=O)c5ccccc5O)[C@@H]4C[C@@H]2[C@@]3(C)OC)O[C@@H]1C 95549873 GSLMVCSRWHZWPM-XPZVJYGUSA-N 775.804 3.847 30 1 KHEF COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccc(C(=O)NCCCN(C)C)cc3nc2N2CCCCCC2)c1 95582426 UCDIIIWKKFTQAK-RUZDIDTESA-N 557.699 3.624 30 1 KHEF CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95708284 GHKTWESWTHQGHU-RXYILKCJSA-N 542.698 3.714 30 1 KHEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc(OC)cc1)O2 95708758 NPXXTZMXIMHWTJ-RNHFSVANSA-N 508.619 3.626 30 1 KHEF COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95709068 HMUARYDFQRHBAD-JYUFKMNQSA-N 548.705 3.996 30 1 KHEF CO[C@H]1C[C@@H](O[C@H]2[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)C(=O)[C@]3(CO3)C[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)C[C@H](N(C)C)[C@@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@H]1OC(C)=O 97957368 LQCLVBQBTUVCEQ-BUIFQMAASA-N 813.979 3.621 30 1 KHEF CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCO 166330766 VBYGAGMOQCNOGC-QNAIHFNASA-N 677.961 3.994 30 1 KHEF C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/CCCCC 169371700 FRAFCJLHNZQJNK-PQEOHBDASA-N 648.749 3.547 30 1 KHEF COc1c(Br)cc(Br)c(C[C@@H]2N(C)C(=O)[C@@H]3CCC[N+]32C)c1Br 169376767 XQAROMNDOWGMIM-WWHFTOCKSA-N 512.060 3.932 30 1 KHEF C=C1[C@H](OC(=O)C(C)C)[C@@H](O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]2[C@H]1OC(=O)c1ccccc1 238773537 MDIRGKGFBPGERR-JUUHBKGLSA-N 612.716 3.776 30 1 KHEF CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 253855681 XBJJXVZYDMGRHR-SPDOKHFCSA-N 528.573 3.780 30 1 KHEF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(N)CC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 261088731 DBVKKUZWKVDDFE-SPPYEGBDSA-N 807.942 3.874 30 1 KHEF Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C3CC3)c2)cc1C#Cc1cnc2cccnn12 1911572409 GZNVXAZGAACUQD-UHFFFAOYSA-N 534.664 3.677 30 1 KHEF CNC[C@](O)(CCO)[C@@H]1C[C@H](C(=CC(=O)O)[C@H](C[C@@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCC[C@H](N)CC[C@H](C=O)CCCO)Nc2ccc[nH]2)NC(=N)N1 2356358213 NVQAQJAYBOIQCM-FXRSPSNGSA-N 816.057 3.890 30 1 KHEF C=C(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@H](OC(C)=O)[C@](C)(OC(=O)c4ccccc4)[C@H](OC(C)=O)[C@@]4(O)[C@H](C[C@@H](C)[C@H]4OC(C)=O)[C@@]1(O3)[C@H](C)[C@@H]2O 2356423296 UAEKMRUKSIVWTE-QYRBMGNTSA-N 734.795 3.735 30 1 KHEF COC(=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)OC(=O)C=C[C@]1(C)[C@@H]1CC[C@]2(C)[C@H](c3ccoc3)C[C@@H]3O[C@@]32[C@]1(C)O 2356424676 RZXAIBTUMGFUTR-BJOWXXKHSA-N 530.614 3.691 30 1 KHEF COC(=O)[C@H]1C[C@@H]2C(C)(C)[C@H](C(=O)OC)C[C@H](O)[C@@]2(C)[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 2356521178 MIUPTHSOWLKGAG-NWNUUPRKSA-N 544.641 3.833 30 1 KHEF CCCCCCCC(=O)OCCC=C[C@@H]1O[C@@H]2[C@@H]3O[C@@H]3CCC(C)=CC(=O)N[C@](OC)(C(C)=O)C=CC=CC(=O)O[C@H]2[C@@H]1OC(=O)NC(C)=O 2356785691 AMYADHNSZJJVST-VOQMVFHASA-N 702.798 3.825 30 1 KHEF N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(I)nc13)CCCC2 13559635 HTTPBCMCJZSPEO-UHFFFAOYSA-N 512.399 3.609 30 1 KHEF CCO[C@@H]1O[C@@](C)([C@H]2CC(C)=C(C)C(=O)O2)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]321 44281284 KBKOFWYPSMINIY-KCTILSLASA-N 512.643 3.876 30 1 KHEF COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95726752 SEQTUHMQKILQDK-VDWGHMIBSA-N 583.751 3.838 30 1 KHEF C=C1[C@@H](OC(=O)/C=C\c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C 103578756 FFNIJPKAAWGXFJ-VDAODJQCSA-N 580.674 3.869 30 1 KHEF biogenic,in-vitro CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CC[C@H](O)C(=O)/C(C)=C\[C@@H](C)C/C=C/[C@H]3[C@@H]1O 105565597 FPNAKNFLJIQADW-YKFDBPFRSA-N 530.665 3.960 30 1 KHEF CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(NCC(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O 169336393 QTFLNWCVSQDDKH-XAQCYTCKSA-N 710.721 3.550 30 1 KHEF C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O 238746947 DIRGAGXDBYDWQB-XWFHGNKCSA-N 712.745 3.577 30 1 KHEF Cc1cc2nc(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)[nH]c2cc1C#N 473133103 XJBRZHSMORVYMX-UHFFFAOYSA-N 583.674 3.772 30 1 KHEF C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@@H]2[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cccc(O)c2[C@H]1O 587832923 LETROUONXMWTEE-XATUBXCISA-N 558.444 3.526 30 1 KHEF CCCCCCCCCCCCCC(=O)OCCC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC 1772630528 BYGWDPMQQJYUSA-CPKQIUMFSA-N 600.838 3.942 30 1 KHEF CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 1857618497 OCRYOIOCRYLNFJ-GSDHBNRESA-N 509.647 3.785 30 1 KHEF CCNCC1=C[C@@]2(C)CC[C@H]1[C@]1(O[C@@H]3C[C@]4(O)C5=CC(=O)[C@H]6[C@H]7c8cc(O)cc(O)c8CC[C@H]8C[C@@]5(CC[C@]4(C)[C@@H]3[C@]1(O)CCO)[C@@]6(C)C[C@H](OCCCO)[C@]87O)[C@@H](O)[C@@H]2C 2356366158 BGBZQYQCFQWSFC-UADXKJICSA-N 848.087 3.933 30 1 KHEF C=C1C[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](C[C@]2(OC)OC(=O)Nc3ccccc32)C(=O)N[C@H](c2ccc(O)cc2)CC(=O)O[C@H](C)C[C@H](C)C1=O 2356430822 RQLWSJMGPWEQKG-VRJHJYLMSA-N 706.793 3.846 30 1 KHEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCCCc3nnc4ccccn34)C(=O)[C@]12C 2356726508 NLSZZIPPWFRRQB-GDLZYMKVSA-N 530.581 3.614 30 1 KHEF 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CC(=O)OC[C@@]12Oc3c(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)O5)ccc(O)c3C(O)=C1C(=O)C[C@H](C)[C@@H]2OC(C)=O 2356695703 RWPGIQJRECCQEK-UJDIYWLQSA-N 750.706 3.773 30 1 KHEF COc1ccc(/C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc([N+](=O)[O-])cc3F)CC2)=N/O)cc1 26404591 LGZAHDCUXHGNTK-FEZSWGLMSA-N 593.543 3.884 30 1 KHEF CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95702261 WESCOEJPPLGMEY-DNRQZRRGSA-N 504.693 3.646 30 1 KHEF CC(=O)O[C@H]1C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 103285126 WQDRZTIUAGZBQW-IHAGUDLDSA-N 514.571 3.500 30 1 KHEF CC(=O)O[C@@H]1C=C([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O 119395379 GPTVOZHQPZXWDW-MTMSMVPJSA-N 510.627 3.986 30 1 KHEF endogenous,in-man O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2[C@H]2[C@H](C3(c4ccccc4O)CCCCC3)C(CCC3(O)CCCC3)=C[C@]21C(=O)O 150350530 MOZMOOSFCHJOKF-HQFZCOISSA-O 923.005 4.000 30 1 KHEF biogenic,in-vitro CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCNC)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C 169365820 OZCVVIBXTMWPBH-YXVVKXDXSA-N 651.930 3.802 30 1 KHEF COc1ncc(-n2nc3c(c2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 224068303 FFDKGWMMRQCCRD-QHCPKHFHSA-N 545.987 3.776 30 1 KHEF CC(=O)O[C@@H]1OC(C)(C)[C@@H](O)C(=O)C[C@@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C 255204599 CVWSICWRZMKHRA-DLXIDNFZSA-N 558.712 3.513 30 1 KHEF COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2 263637924 QIAMMRXWXJOQDD-WTUQETEESA-N 678.179 3.510 30 1 KHEF CO/N=C1/C(=O)N(CCCn2cc(CN3CCC[C@@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@@H]43)nn2)c2ccc(C)cc21 1857643762 IKTXAJOQHYVHIN-YERBXUOKSA-N 712.783 3.970 30 1 KHEF C=C[C@]1(C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(C)C[C@H](OC(C)=O)C(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1=O 2356472048 JTAUWRDIHHZAQG-BFESQPPSSA-N 554.636 3.613 30 1 KHEF C=C(C)[C@]12O[C@@]3(C=CCCCCC)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)C=Cc1ccccc1 2356496917 SBKXRMYYKDQAMZ-XGWRVMHXSA-N 648.749 3.548 30 1 KHEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@H](CC(C)C)c3nnc4ccccn34)C(=O)[C@]12C 2356764352 BTRXLRUTJNDCCY-CQGGRAHPSA-N 530.581 3.988 30 1 KHEF C=C1[C@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)C(=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1OC(C)=O 2356770250 DIRGAGXDBYDWQB-QLZUZNPKSA-N 712.745 3.577 30 1 KHEF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C(=O)C=C5C[C@@H](O)C[C@H](OS(=O)(=O)O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356770902 KVYZAZWVYLVNAH-JJAFHAQNSA-N 524.676 3.691 30 1 KHEF CCC[C@@H]1CC[C@@H]2O[C@H]([C@H](O)[C@](C)(O)[C@@H]3CC[C@]4(O)C5=C(NC[C@H](C)O)C(=O)[C@@H]6C[C@H](O)[C@H](O)C[C@]6(CCC6=C(CCCO)N[C@H](N)C=C6)[C@@H]5CC[C@]34C)[C@H](C)[C@H]2CC1 2356828806 IKZIWHIYONPOGH-HWRNMASPSA-N 828.145 3.842 30 1 KHEF C[C@@H](CCCCCCCCCC=CC[C@H](O)CCC[C@H](O)CCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@H](C)C(O)=C1C(=O)[C@H]2C[C@@H](O)CN2C1=O 2356841727 MGYSOSIDALEBDU-TXCXEWQDSA-N 770.014 3.732 30 1 KHEF C=CCN1CC(=O)N2[C@@H](c3ccco3)[C@@H](C(=O)OCc3ccccc3)C[C@]2(COCc2ccccc2)C1=O 36348493 FGXAYICXNYPTBB-IOHOYOPVSA-N 514.578 3.896 30 1 KHEF CNC[C@@H]1CC[C@]2(O[C@@H]2CCc2ccnc(N)c2)C(=O)O[C@@H]2[C@@H](C1)c1c(cc3oc(C)cc(=O)c3c1O)OC2(C)C 85593985 SYTOHBIRFHPYKH-ZETWNUMGSA-N 563.651 3.741 30 1 KHEF biogenic,in-vitro NCCCNCCCNCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 95564779 NEWYRJBENXEZLC-UHFFFAOYSA-N 500.643 3.580 30 1 KHEF Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#CC4CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1 95600326 UXHHLSKLCCRFOB-MRJKTFCFSA-N 574.765 3.626 30 1 KHEF COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(C#N)c(F)c1)N(c1cc(Cl)c[nH]c1=O)C2=O 224065070 UBDXCWOLGCQOJC-HSZRJFAPSA-N 562.993 3.963 30 1 KHEF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccc(C(C=O)C=O)c([N+](=O)[O-])c5)[nH]c4c3)cc2)CC1 587262522 VUYLQKKGHLNCNH-UHFFFAOYSA-N 540.580 3.619 30 1 KHEF C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(CC(=O)CO)C(=O)SCF 888075757 RZXNVYCLMORIIB-CMJWOGTPSA-N 500.579 3.676 30 1 KHEF C=CCn1c(S[C@@H](C(=O)OCC)[C@@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)nnc1-c1cnn(-c2ccccc2)c1N 963665205 GLRIJPAPODDGCP-DVHKSSBSSA-N 736.855 3.870 30 1 KHEF O=C(CCCCCCn1cc(-c2ccc(C(=O)NCCNc3nonc3C(=Nc3ccc(F)c(Br)c3)NO)cc2)nn1)NO 1857764202 OEZGHUBBUPGXJE-UHFFFAOYSA-N 673.504 3.585 30 1 KHEF C=C1[C@H](OC(=O)C(C)=CC)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)C=C[C@@](C)(O)C(=O)[C@@]2(O)C[C@@H](C)[C@@H](OC(=O)C(C)=CC)[C@H]2[C@H]1O 2356463657 IFWGAGDERMDFHL-CUDMRRKVSA-N 711.805 3.515 30 1 KHEF COc1cc2c(cc1O)[C@H](CCCO)C#C[C@H]([C@H](O)CCCC[C@@H]1CN[C@@H]3CC(=O)CC[C@H]3C1)C(=O)CC2 2356481984 DMSPSNZHJGJLLG-OKLFMADKSA-N 525.686 3.660 30 1 KHEF COC(=O)[C@H]1CCCN1C(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 2356508503 HNVKQHIRCIHFPJ-QMTVMNCVSA-N 514.663 3.806 30 1 KHEF CNC[C@@]1(Oc2cc(CCC=CC(=O)CCc3ccc(O)c(OC)c3)cc(NC(=N)NC)c2O)CC[C@@H](CCOCNC(=N)NC)C1 2356631849 QNPKNCFBEYVKJR-YUYWZBKDSA-N 653.825 3.608 30 1 KHEF CC(=O)O[C@@H]1C(=O)C2=C([C@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C=C([C@H](C)CC(=O)C[C@H](C)C(=O)O)[C@]12C 2356728678 RCSUYODNPCNTDX-VOIZNXSGSA-N 572.695 3.593 30 1 KHEF CC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)C[C@H](O)CC[C@H](N)C#CCc1c(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)c(Cc4ccc5c(c4C=O)[C@]4(O)CCC[C@H]4CC5)c(O)c(c1C3=O)C2=O 2356775041 GOJKLMSHZBQGST-HNJKMZSRSA-N 942.027 3.870 30 1 KHEF N#Cc1cccc(S(=O)(=O)N2C[C@H](n3ccnc3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1 49763227 QVHYHKMNKKORNL-NYMACZPPSA-N 682.546 3.525 30 1 KHEF COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C#CC4CCCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)cc1 95701885 GJYQGCNSYJSQHS-RLPNJSHFSA-N 604.791 3.716 30 1 KHEF CCc1c2c(nc3ccc(OCc4cn(CCCCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 96927733 FGSUPLOLVHHRHH-XIFFEERXSA-N 630.702 3.659 30 1 KHEF CCC(=O)OCC(=O)[C@@]1(OC(=O)C(C)C)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 253695652 CIRBYHYWAUHJCD-KTSJDRPGSA-N 522.585 3.766 30 1 KHEF C=C(C)[C@@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O 255204549 CVBALRXHSITZGC-DIMKXZQISA-N 602.809 3.927 30 1 KHEF CCCCCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)N[C@H](CCCN)C(=O)N[C@H](CCCN)C(=O)N[C@H](CCCN)C(=O)N[C@H](CCCN)C(N)=O)c1 299828214 HNIYAHYQRNTUBY-WRCAVZGJSA-N 859.215 3.880 30 1 KHEF C=C1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O 299856959 DIRGAGXDBYDWQB-FGSBCFCOSA-N 712.745 3.577 30 1 KHEF CCCCCCCCCCC[C@@H]1C(=O)C(OC)=C[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)C1=O 587304846 BIBGCBWMUMQLAG-FNLJZTHRSA-N 724.800 3.854 30 1 KHEF COCCn1cc([C@]2(c3ccccc3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C#N)c1=O 587598657 XTPSSDBWIWCPSI-ABYGYWHVSA-N 510.502 3.683 30 1 KHEF CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)c1ccccc1 1857549387 WWIMIFYGLUIOSA-XNFLFYSQSA-N 823.853 3.881 30 1 KHEF Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](OC#CCC5CCC4(O)CC5)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 2356379215 LZGUWGPVXQKIGA-FJEOIYJYSA-N 616.663 3.864 30 1 KHEF C=C(C)[C@]12C[C@H](C)[C@@]34O[C@@](C=CC=CCCCCCCC)(O[C@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@@]1(O)C(=O)C(C)=C[C@H]41)O2 2356436973 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C=C1[C@@H]2C[C@]3(O)C=C4C=CC(=O)OC(C)(C)[C@@H]4[C@H](O)C[C@H]3[C@]2(C)CC[C@@]1(O)[C@@H](C)[C@H]1CC=C(C)C(=O)O1 137593394 YMROIYYFBRDJOJ-YLOJGFRUSA-N 512.643 3.538 30 1 KHEF 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)N1CCCC1 169170031 SGHJJLBGKZIPSW-LDFRYFKTSA-N 850.140 3.953 30 1 KHEF COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N/O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 169355981 ZBXQOJIKFLISLL-AHAFCPRQSA-N 583.711 3.529 30 1 KHEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@H](C(=O)NCCN1CCNCC1)c1ccc(F)cc1 169704821 PNTKESXSFBILCU-YTTGMZPUSA-N 593.663 3.949 30 1 KHEF N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cncc([N+](=O)[O-])c2[nH]1 587260328 VCPMFTDHQVTYHO-FQEVSTJZSA-N 560.571 3.855 30 1 KHEF CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)NC1(C#N)CCSCC1 621429414 ZZPIAPYMYJEPPL-QFIPXVFZSA-N 540.759 3.612 30 1 KHEF 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COc1c(C)c(OC)c2c(c1O)[C@@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNC(=O)c4cnc5ccccc5n4)N3[C@@H](C#N)[C@H](C2)N1C 82185568 HCPZOHBMACPTFR-DJNSEWAMSA-N 680.762 3.894 30 1 KHEF CCC[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccc(C(F)(F)F)c1)O2 95810209 AXVQAEKZZIULKX-MTVZRYLYSA-N 547.618 3.965 30 1 KHEF CC[C@@H](C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 96085775 OLCVSVNALLDZGQ-PNNPUYPVSA-N 534.646 3.926 30 1 KHEF in-vitro 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]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@@H]2O)[C@@]13C(=O)O 100770100 BPVNJNBTESVCGD-CZSWTSMZSA-N 518.647 3.553 30 1 KHEF CCc1ccccc1/C=C/C[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 150344261 NGGNSCIHCUPGSC-KYFXNWRWSA-O 780.851 3.976 30 1 KHEF biogenic,in-vitro CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O 150602773 BSJIETMBDTYFBG-SMCIKWNXSA-N 774.897 3.774 30 1 KHEF Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)OCCCCN(C)C)cc1 163515890 NZMRUGUICBUNRM-XMMPIXPASA-N 649.239 3.829 30 1 KHEF CCCCC[C@H]1OC=C2C(=O)[C@@H]3O[C@]3(C/C=C(\C)C(=O)O)C(=O)[C@@]23[C@H]2O[C@H](CCCCC)[C@@H](C4=C2[C@H](O)[C@@H]2O[C@]2(C/C=C(\C)C(=O)O)C4=O)[C@H]13 169297461 MKZGIRYQFQIPRY-GMWDOMETSA-N 694.774 3.939 30 1 KHEF C#CCCC[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C 1857639228 HJYCXTGQLGFPMU-CKCVZSQNSA-N 785.983 3.526 30 1 KHEF C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCc1cn(Cc2ccc(Cl)cc2)nn1 1857651017 QXFYQSFGRGFCLT-UOEQWZRPSA-N 568.114 3.963 30 1 KHEF C=C1C(=O)O[C@@H]2[C@H]1[C@H](OC(C)=O)[C@H](OC(=O)[C@@](C)(O)[C@@H](C)OC(=O)C1=CCCC(C)=C[C@H]3OC(=O)C(=C)[C@@H]3[C@H](OC(=O)C(C)=CC)C1)C(C(=O)OC)=CCC[C@]1(C)O[C@H]21 2356321979 KXMUMSKQDSKOCB-BCLRKYPJSA-N 824.873 3.694 30 1 KHEF CC(=O)CNC1=C2[C@H](CC[C@]3(CCNC(=N)N)[C@@H]4[C@H](CC#C[C@H]([C@@H]5COC(=O)[C@@H]5c5cc[nH]c5)[C@H]5C=C[C@H]6C=C7CC[C@H](C)C[C@@H]7[C@H]5[C@H]6[C@H](CO)C[C@H](O)[C@]4(C)O)C[C@]23O)[C@]2(C)C[C@H](O)[C@@H](O)C[C@@H]2C1=O 2356575944 ILVLXEGVPDBXMS-ORSDUXFXSA-N 980.257 3.606 30 1 KHEF C[C@@H](CC(=O)C[C@H](C)CC=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O 2356734916 IDCKVKLARBGJJT-RDTSAARKSA-N 528.686 3.815 30 1 KHEF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCCC[C@@H]31)O[C@H]2CCC1=CCNC(N)=C1 2356865609 WCQRVRAAHHTKCD-OCFSTBCJSA-N 522.598 3.795 30 1 KHEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C(=O)CC1CC1 95700715 ZXGMQUXTRAXJOG-WOVHNISZSA-N 516.704 3.646 30 1 KHEF CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H]4OC4(C)C)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O 96085396 YJTJWLZANYUOEB-GRYJPLGOSA-N 678.904 3.717 30 1 KHEF in-vitro CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCc1cn(CCCCCC(=O)NO)nn1 96174867 FWKQZHMGMZKTFX-UHFFFAOYSA-N 549.554 3.804 30 1 KHEF C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@@H](F)[C@@H](C)/C=C(/C)[C@H](OC(N)=O)[C@@H](OC)CC/C=C(/C)C(=O)NC(=CC1=O)C2=O 169372499 QTQLKYLTCWQYJB-VQGSBEEPSA-N 589.705 3.739 30 1 KHEF C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H](O)[C@]13O[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C 255271938 UQGXIRUKWRCXHK-LNWMZUAKSA-N 586.678 3.813 30 1 KHEF COc1cccc(CNC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)c1 299823989 ACILAQRIUDKBBN-GIWXOGDRSA-N 665.784 3.560 30 1 KHEF COCCn1cc([C@@]2(c3ccccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O 587769327 AKOVMIUCPZIHTL-MQNRADLISA-N 512.379 3.800 30 1 KHEF CC(C)(C)[C@H](NC(=O)[C@@H](CCCc1ccccc1)[C@@H](O)C(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1 653835458 NXKGLSOWQLOKML-KJYTXNCISA-N 545.680 3.929 30 1 KHEF C=CCn1c(CN2NC(=C)C=CC2=O)nnc1SC[C@]1(C)c2cccc(Br)c2CCN1C 963279262 FKZHEBBHCGYJSP-HSZRJFAPSA-N 515.481 3.639 30 1 KHEF CCO[P@@](=O)(CC)N1CCC(N=c2[nH]onc2C(=NO)Nc2ccc(F)c(Br)c2)CC1 1857533960 MJFLNVUGTBILOS-HKBQPEDESA-N 519.312 3.767 30 1 KHEF CN(Cc1ccc(OCCCCCCCC(=O)NO)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 1857558046 VRNMWYOUNPYPDD-HHHXNRCGSA-N 531.604 3.801 30 1 KHEF COc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2178320207 PIRFSXSADFWHIV-VLNMQSFOSA-N 655.682 3.727 30 1 KHEF N=c1cc([C@H](Cc2ccc[nH]2)C[C@H](Oc2cc([C@@H]3C=C[C@@H]4C#C[C@H](CCO)CCCC[C@H](O)[C@@H]4[C@@H](O)C3)ccc2O)[C@@H](O)CO)cc[nH]1 2356291225 OKJRVKQKOMEVOP-FOYFXTFUSA-N 659.824 3.619 30 1 KHEF CC[C@H](C)[C@H](OC(C)=O)C(=O)O[C@@H]1[C@H](OC=O)[C@H]([C@]2(C)[C@H](OC(C)=O)CC(=O)OC[C@]3(C)OC(=O)C[C@H]23)[C@H](C)[C@]23O[C@@H]2C[C@H](c2ccoc2)[C@]13C 2356434940 KPVQCWXHTCMANR-CEGSGICCSA-N 716.777 3.815 30 1 KHEF CC(=O)[C@@H]1CCC(=O)[C@]1(C)[C@H](C[C@@H]1C(=O)C=C[C@]2(O)C[C@H](O)CC[C@]12C)OC(=O)C=Cc1ccccc1 2356510544 CSYDDNAOWXKJDI-RKIRZXJNSA-N 508.611 3.613 30 1 KHEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2[C@@H]1[C@]13O[C@H]1C(=O)O[C@@H](c1ccoc1)[C@@]3(C)C[C@H]2OC(C)=O 2356585298 LJHSDWGQHUPYEW-LDPQONSYSA-N 526.582 3.712 30 1 KHEF C=C1[C@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)C(=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@H]1OC(C)=O 2356770249 DIRGAGXDBYDWQB-MPMPFYEWSA-N 712.745 3.577 30 1 KHEF O=C(Nc1ccc(COc2ccnc3ccccc23)cc1)[C@H]1CCN(C(=O)c2ccco2)C[C@@H]1C(=O)NO 13587716 UIQCNEYBEDSLMK-UNMCSNQZSA-N 514.538 3.629 30 1 KHEF CC1=C(C(=O)OCCOCC(=O)O)[C@@H](c2ccc(C#N)cc2)N(CC(=O)O)C(=O)N1c1cccc(C(F)(F)F)c1 14210905 QPQFOGQHBVMKFA-HSZRJFAPSA-N 561.469 3.563 30 1 KHEF O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C(=O)NO)C1CCC(F)(F)CC1)c1cnc2ccccc2n1 26283668 VKGXMQBUCSAHGP-UCFCWBNQSA-N 512.557 3.669 30 1 KHEF CC(C)(C)OC(=O)NCCC(=O)N(CCCN1CCN(CCC/N=C2\C=CN[C@@H]3C=C(Cl)C=C[C@@H]23)CC1)CC1CC1 28351413 PGPPMCDYJBNESU-JGRMEZFQSA-N 589.225 3.773 30 1 KHEF C#CC(C)(C)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1 36351986 ALAICNBWAOLDPL-UHFFFAOYSA-N 514.626 3.994 30 1 KHEF N=C(N)NCCC[C@@H](NC(=O)[C@@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CC1CCCCC1)C(=O)NCCc1ccccc1 39290222 FLVZOHKEBGRZHF-YAFWASLJSA-N 727.976 3.873 30 1 KHEF C[C@]12CCC#C[C@H](O)[C@@]3(CC1)[C@@H](O)C[C@]1(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)([C@H](O)CO)[C@H]5CC[C@]41C)[C@H]3C2 85545978 UAOSTVFYUIKKMT-YUGIPEJJSA-N 554.768 3.770 30 1 KHEF biogenic,in-vitro N#CCNC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1cccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1 100729513 XEUMWVPLBPHDNO-MUUNZHRXSA-N 570.719 3.708 30 1 KHEF CSc1sc(C(=N)N)cc1[S@](=O)(=NS(=O)(=O)c1cccc(NC(N)=O)c1)c1cccc(-c2c(C)cc(N=C(N)N)cc2N)c1 162860338 VVGBUDHDUBJJKT-QLKFWGTOSA-N 671.856 3.982 30 1 KHEF CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CC)CC)C[C@@H](C)C(=O)/C=C\[C@]2(C)O[C@H]2[C@@H]1C 169289826 GTKFJFWBDGHPGI-DGESAZJMSA-N 638.887 3.813 30 1 KHEF CO[C@H]1O[C@H](C)[C@@H](OC(=O)C(C)(C)C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 195484077 GPAUYJUWLVVJCB-KCDSLRJUSA-N 570.682 3.501 30 1 KHEF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)N2CCCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O 253855510 UTCHAPLDOPUPOH-JCPHJRCMSA-N 835.948 3.860 30 1 KHEF COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587427447 CVGJSUBVVGPYJM-QORVUAJLSA-N 666.643 3.787 30 1 KHEF COC(=O)C[C@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587745337 FIYLWERGAQHYFC-NPMABZOXSA-N 522.371 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1857574964 YULCKLSWLHFMQF-LTNVFZTJSA-N 500.631 3.611 30 1 KHEF CCCCCCCCCCCO[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](OCCCCCCCCCCC)[C@H]2N)[C@@H]1O 1857770880 JTYSVGMLGXVYGS-MRUDNGBMSA-N 630.956 3.995 30 1 KHEF COC(=O)[C@@H]1CCCN1N=Cc1ccc(Cc2cc(Cc3ccc(C=NN4CCC[C@@H]4C(=O)OC)o3)c(C=NN3CCC[C@H]3C(=O)OC)o2)o1 2356326748 ZCTHYOZJCUOZGQ-AYQJTBPPSA-N 690.754 3.561 30 1 KHEF C=C1[C@@H]2[C@H](O[C@@H]3CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@@]32C)[C@H](OC(C)=O)[C@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]132 2356429354 RVOBFAWYZMLHLH-JMTDJQAMSA-N 512.599 3.981 30 1 KHEF CC(=O)OCC1=C(C)C[C@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O 2356506837 KYOJALNUEWMQHG-GSBZFWPWSA-N 570.679 3.609 30 1 KHEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](C[C@@H]3C(=O)O[C@@H]4C=C(C)[C@H](O)CCC(C)=C[C@H](O)[C@H]34)CCC(C)=C[C@H](O)[C@H]12 2356658499 UPUCZQWCCLUQMO-JASULIAMSA-N 512.643 3.704 30 1 KHEF 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