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450.542 4.572 30 1 JJEF Cc1ccc(S(=O)(=O)N=C2C=C(Sc3nc4ccccc4[nH]3)C(=O)c3ccccc32)cc1 1857621588 SCQNUSOFZKLVCO-UHFFFAOYSA-N 459.552 4.922 30 1 JJEF CCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)COC4=O)cc2)cc1 1857653437 NBTXFXABNCHMPA-LHHJGKSTSA-N 457.482 4.669 30 1 JJEF CCOC(=O)c1ccc(N2C(=O)C(OC)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 1857746555 SFQAMBUHVUOILN-XMMPIXPASA-N 471.509 4.743 30 1 JJEF CC=C(C)C(=O)C1=C2C3=CN(CCCC(=O)O)C(C=C[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O 2356404631 SRHMVVABWPFZIM-QZXCRCNTSA-N 499.991 4.760 30 1 JJEF CC(=O)OC1=C2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](c4ccoc4)C[C@H]4O[C@@]43[C@]2(C)[C@@H]1O 2356443232 FHBNIEZCCCFSFP-FUWAHWIGSA-N 466.574 4.690 30 1 JJEF CC(=O)OC1=C2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](c4ccoc4)C[C@@H]4O[C@@]43[C@]2(C)[C@@H]1O 2356443234 FHBNIEZCCCFSFP-NIRKXFOGSA-N 466.574 4.690 30 1 JJEF C[C@@H]1[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](C=C(O)C(=O)C5(C)C)[C@@]4(C)C(=O)C[C@@]23C)O[C@H]2C[C@@]1(O)OC2(C)C 2356672032 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C=CCn1cc([C@@]2(c3cc(F)ccc3O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(C#N)c1=O 587502962 JFSOKEZPLJOEKC-MUUNZHRXSA-N 470.500 4.538 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Cl)=C(Cl)C(=O)c1c(O)ccc(O)c12 587704890 KYMJOKBGZBWAHH-IIYDVTGLSA-N 473.125 4.663 30 1 JJEF CC(=O)C1=C(CNc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)N(C)C(=O)N[C@@H]1c1ccccc1 653738096 KCWOMFVHNHHNDU-VAACGYSUSA-N 481.552 4.940 30 1 JJEF N#Cc1nc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)[nH]c1C#N 1772615218 FGXHLIFVHWIYCW-DHZHZOJOSA-N 488.536 4.998 30 1 JJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C1[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2356585449 QNCNCHBOPZBLDS-GZICHGGVSA-N 462.583 4.842 30 1 JJEF C=C1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C(C)C)[C@H]2[C@@H]3O[C@H](CC(C)=CCC[C@]3(C)OC(=O)CCC)[C@@H]12 2356588781 GSURVJLXIJFBFS-OECYPEBTSA-N 490.637 4.924 30 1 JJEF CC(=CC(=O)O)[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@H](Cc2ccccc2)NC1=O 2356719667 DOQUTTPLROOETE-ALVHMLFVSA-N 477.601 4.774 30 1 JJEF CCCCC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 40568601 VOFABRGUARUNEC-DLBZAZTESA-N 450.304 4.729 30 1 JJEF C=CCNC(=O)c1ccc2c(c1)N=C(C[C@@H](C)c1ccccc1)N(CCCN1CCCC1=O)C2 45322845 SGUQLSWUOXPURT-OAQYLSRUSA-N 458.606 4.654 30 1 JJEF CC(/C=C/C=C(C)/C=C/[C@@H](O)C(C)(C)O)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@](C)(CO)[C@@H](O)CC[C@]21C 49867541 WKAINZFICWJPQH-MKRDRMOSSA-N 486.693 4.658 30 1 JJEF COc1ccc(Br)cc1COc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 71788703 UFPBUOYSNLIEDQ-UHFFFAOYSA-N 488.729 4.996 30 1 JJEF COc1cc([C@@H]2CC(=NOC(=O)c3ccccc3)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O 95559336 OGZXZEKVTVDPAF-VXKWHMMOSA-N 476.529 4.836 30 1 JJEF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 95873490 BNRMNWOQADUHFD-NLDZOOGBSA-N 465.597 4.543 30 1 JJEF CCCCCCCNC(=O)CN1CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1 96913890 BVLZFVTVHMIUFO-XMMPIXPASA-N 498.664 4.950 30 1 JJEF CC(C)[C@@H](OCc1ccccc1)[C@@H](C)/C=N\O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1 169357240 DBEDSIZKWMXGQI-VMGJWXLUSA-N 464.610 4.995 30 1 JJEF Cc1nc(N=C2N=NC3=C2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1 263620620 JTNVXNKEXQGDNF-LJQANCHMSA-N 488.621 4.856 30 1 JJEF in-vitro N#Cc1cc(O[C@H]2CC[C@H](NC(=O)CCSc3nc(O)c4ccccc4n3)CC2)ccc1Cl 299846999 BZWBNQLFSDLENC-QAQDUYKDSA-N 482.993 4.849 30 1 JJEF CCOc1ccccc1[C@](N)(c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(F)(F)F 587093820 YDYDDEZKRDSYHP-HNNXBMFYSA-N 454.321 4.775 30 1 JJEF N#Cc1nc2nc([C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c2nc1C#N 587222911 LIGVMRAAOPPKPN-VWLOTQADSA-N 497.518 4.724 30 1 JJEF CC(C)(C)OC(=O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cnccc21 587887876 COJXVQGSUPGOAG-UHFFFAOYSA-N 458.345 4.837 30 1 JJEF C[C@H](CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857619167 LHTHHDWAHMFWEN-LLVKDONJSA-N 464.387 4.644 30 1 JJEF CC(=C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@]3(C=O)CCC(=O)C(C)(C)[C@H]3CC[C@]12C 2356646236 VELIIAYHTAVWLG-DVZYVJMRSA-N 486.693 4.875 30 1 JJEF COc1cc(/N=C(\O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc(OC)c1OC 9834178 BUMFAEPEIWZAMC-UHFFFAOYSA-N 493.947 4.838 30 1 JJEF CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1Cl 13587325 JWTQCBIRFQQGLI-UHFFFAOYSA-N 466.925 4.770 30 1 JJEF C=CCNc1nc(N2CCC(NC[C@H]3CCCCc4ccccc43)CC2)nc2c1ncn2CC=C 13759619 FIWJXQUQMAGBPN-JOCHJYFZSA-N 471.653 4.679 30 1 JJEF COc1ccc(C2=C3C(=C(c4ccccc4)C(=O)C4=C3c3ccc(OC)cc3OC4)OC2=O)cc1 14638625 VGZBKWDCITVAOS-UHFFFAOYSA-N 464.473 4.854 30 1 JJEF biogenic Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CC[C@@H](N(C)C)C4)cc23)ccc2[nH]ccc12 40915686 XEAWPTQREKCGSA-WEBJUUICSA-N 470.602 4.877 30 1 JJEF N#CCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82192584 XQWYMBBUWDNGCN-UIOOFZCWSA-N 459.590 4.564 30 1 JJEF CC(C)=CCC/C(C)=C\C[C@@]1(O)C(=O)C2=C(C(=O)[C@@]1(Cl)CC=C(C)C)C(O)=C(C)C(=O)C2=[N+]=[N-] 83924502 COCMOVPRLPNXAB-WTBACGRBSA-N 486.996 4.668 30 1 JJEF in-vitro COc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947889 HYIBRYGWMPTIAP-UHFFFAOYSA-N 483.347 4.673 30 1 JJEF CCOC(=O)C1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2C#N)CC1 587583275 REBISBQIIJCOBT-LEAFIULHSA-N 498.535 4.746 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(Nc3ccccc3)C(=O)c3cccnc32)N1 587740626 DRDYPBKDAAQBPB-JBEBIEQOSA-N 464.338 4.953 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c2c(Cl)cc(C(=O)O)nc12 587895984 MBMYNMDVLLMCNO-UHFFFAOYSA-N 465.695 4.743 30 1 JJEF CCN1C(=O)/C(=C\c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)o2)SC1=S 587898901 ORJOXQOCJMTNKQ-LDADJPATSA-N 479.410 4.518 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(N(C)C)nc3cc(C(=O)O)sc32)cc1 587921285 VCGJSAQYCAUNPV-UHFFFAOYSA-N 451.935 4.913 30 1 JJEF COC(=O)c1ccc(C2=CC(=O)C=C[C@@]23c2ccccc2C[C@H]2CN(c4ccccc4)CCN23)cc1 962633355 LPIHNNKTHHUZHQ-SUYBVONHSA-N 476.576 4.638 30 1 JJEF N#Cc1cccc([C@]2(Cc3ccccc3)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962648386 ZZEJYRMQTVDWGV-YKSBVNFPSA-N 452.432 4.542 30 1 JJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C1=CCOC1=O 1857648416 NVLKRBWYRKGBOU-YTUIUPOLSA-N 487.618 4.671 30 1 JJEF CCCCCCCC[C@H](C)C(=O)N1CCC[C@@H]1C(=O)O[C@H](C(=O)O[C@@H](C(=O)O)C(C)C)C(C)C 2356756132 XZDDLHQSVWZOPD-CBPXPLCBSA-N 483.646 4.584 30 1 JJEF CCCCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 14128227 XZXTZLXKGDTUEZ-RCZVLFRGSA-N 460.523 4.943 30 1 JJEF CCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC 36178189 WECRLAZSZWCWDE-UHFFFAOYSA-N 466.353 4.854 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1cc(F)ccc1F 95581570 NVUCPIUJIMONIC-UHFFFAOYSA-N 470.482 4.948 30 1 JJEF C=C1C(=O)O[C@H]2/C=C(\C)[C@H](C[C@H]3C(=O)O[C@H]4C/C(C)=C/CC/C(C)=C/[C@@H](O)[C@@H]43)CC/C(C)=C/[C@H](O)[C@H]12 255225515 LBGWJDAAVFZTFT-JLYIVZDXSA-N 496.644 4.733 30 1 JJEF CCCCn1cc([C@@]2(c3cc(F)ccc3O)CC(=O)c3ccc(O)c(CCC)c3O2)cc(C#N)c1=O 587465489 DOVYCRLIGIOGMZ-MUUNZHRXSA-N 490.531 4.932 30 1 JJEF CC1=C(SCCO)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O 587846296 QGCGONDCNDEPPO-AMXDTQDGSA-N 462.384 4.562 30 1 JJEF COC(=O)c1cccc(C(F)(F)F)c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892439 HUKQPSQZZRXKHQ-UHFFFAOYSA-N 458.263 4.704 30 1 JJEF COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1OCCCN(CCO)Cc1ccccc1 1857750426 ARDYXYPIGBZFBY-UHFFFAOYSA-N 483.572 4.517 30 1 JJEF N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1 1857751747 PULDBKKJCZWEDM-OWOJBTEDSA-N 479.005 4.548 30 1 JJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OCCOc1ccccc1)[C@@H]2c1ccc(C)o1 4004976 LYRVTNLXDCBQMP-OZLDIJEQSA-N 479.529 4.664 30 1 JJEF C=C1C[C@H](O)/C=C/C[C@@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)OC(=O)/C=C/C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2 27653139 ZKIKAHJTOCTYNQ-SIGZJIRLSA-N 498.660 4.894 30 1 JJEF CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C\c2ccc4ccccc4c2)C[C@@]3(O)[C@H]1C5 36221390 UUQBOLXVOARDCW-ASQQUZFQSA-N 481.592 4.618 30 1 JJEF COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)Nc5ccccc5)C[C@@H]34)cc2)cc1 95569366 JOGSQULAYHUMTL-DTXPUJKBSA-N 495.623 4.552 30 1 JJEF C=C(C)n1c(=O)n(CCN2CCC(N(C(=O)CC)c3cccc(Cl)c3)CC2)c2ccccc21 95596468 GTFUIVFMMYKZKW-UHFFFAOYSA-N 467.013 4.855 30 1 JJEF CC1=C[C@H]2[C@@H]3C(=O)N(N4CCCCS/C4=N\Cc4ccccc4)C(=O)[C@@H]3[C@@H]1C[C@@H]2C(C)C 169300822 IPROWVHDDFWBFT-FNFVCFCWSA-N 451.636 4.756 30 1 JJEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)C2=CC[C@@H]3[C@]2(C)CC[C@H]2[C@@]3(C)C[C@H]3O[C@]34[C@@H](O)C=CC(=O)[C@]24C)C1 238745518 BAGOUUCPVWPZKD-BJKGCPKCSA-N 466.618 4.691 30 1 JJEF CCCCCCCCCCC=CCCC[C@]1(C)OC(=O)[C@H](CN2C(=O)CC[C@@H]2C(=O)OC)[C@H]1O 2356531181 RJWAXRBINWCTDA-UKQDAHLNSA-N 479.658 4.700 30 1 JJEF Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C#N)cc4)n2C)CC3)no1 1552774 FEQJNVMOFHFOGP-UHFFFAOYSA-N 484.629 4.900 30 1 JJEF C/N=C(/NC#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 11524188 IQRBKCRWGGMXKV-UHFFFAOYSA-N 470.802 4.550 30 1 JJEF C[C@@H]1CCC[C@@H](C)N1CCCCCN1C(=O)[C@@H](c2cccc(/C(N)=N\O)c2)Oc2ccccc21 27407085 GBNBQTSYMGOUTA-UMEGOILYSA-N 464.610 4.681 30 1 JJEF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1cccc(Cl)c1 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484.575 4.929 30 1 JJEF C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 2356463519 CLTGDTVOPJESPX-GFVBLPOYSA-N 488.665 4.535 30 1 JJEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@@H]1O[C@]1(C)CC[C@H]1[C@@H](C=C(C)C2=O)C1(C)C 2356527905 LDPYFVODKJALRT-MGNZWCHPSA-N 480.601 4.909 30 1 JJEF COc1ccccc1CCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccc(C#N)cc2)n1 82158841 QJVMREIJRHNNAR-WOJBJXKFSA-N 469.589 4.797 30 1 JJEF [N-]=[N+]=Nc1ccc([125I])cc1COc1ccc([C@@H](O)CCC(=O)O)cc1 101721319 AQAHFPTXDYUGCV-IKHXMEOUSA-N 451.237 4.710 30 1 JJEF C/C(N[C@H](CO)CC(C)C)=C1\C(=O)CC(C)(C)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587746983 KDFALWDEXJGRJJ-BLPGCBDKSA-N 495.477 4.977 30 1 JJEF O=Cc1c[nH]c2c(Br)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587888293 FLFVGAKRYMOIBG-UHFFFAOYSA-N 464.146 4.760 30 1 JJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccccc1Br)=CCC[C@@]1(C)O[C@@H]21 1857603569 MXXQEOPPSNMYFS-VGNZETRYSA-N 473.363 4.761 30 1 JJEF O=C1CCCC2=C1[C@]1(C(=O)N2c2ccccc2)C2=C(Nc3ccc([N+](=O)[O-])cc31)c1ccccc1C2=O 1911583678 GMXJKGCYCIQZFO-LJAQVGFWSA-N 489.487 4.920 30 1 JJEF CCSC(=S)SCC(=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 2356459232 DCORKRHWPIQKNU-MCLBXJJRSA-N 482.733 4.561 30 1 JJEF CC(C)(C)C(=O)c1ccc(C(=O)O/C(=N\OCC(=O)O)c2ccc(C(=O)C(C)(C)C)cc2)cc1 2014115 XPLQLBZPFGTVBN-VYIQYICTSA-N 467.518 4.764 30 1 JJEF C=CCn1c(O)c(/N=N/C(S)=N\c2ccccc2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 8690924 VAWFZUWSZZTPCO-OCEACIFDSA-N 499.618 4.563 30 1 JJEF C=CC[C@H]1c2ccc(F)cc2CC[C@H]1NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 13804524 VYJLFWQNAXRRCH-NPXZPVBTSA-N 484.637 4.701 30 1 JJEF C[C@@](C#N)(COc1ccc(C#N)cc1C(F)(F)F)NC(=O)c1ccc(OC(F)(F)F)cc1 29043737 TXTPYCKHEVSZQW-GOSISDBHSA-N 457.330 4.567 30 1 JJEF COc1ccc(-c2nc(SCc3ccc(Br)cc3)nc(N3CCOCC3)c2C#N)cc1 95587808 WIURNOXTHWGYRF-UHFFFAOYSA-N 497.418 4.915 30 1 JJEF C=C1CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C 100826083 FFMVHFPLIIYYNC-FRWZAVOBSA-N 486.693 4.953 30 1 JJEF endogenous,in-man O=C1C=CC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]12)[C@H]1[C@H]3[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 195509929 YZEQPNUGMMMGSM-XRMNPNGGSA-N 458.983 4.821 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(I)cc2)N1 587736963 CNEABVCDRFKDKA-VOJFVSQTSA-N 485.138 4.884 30 1 JJEF CC(=O)Nc1ccc(OC(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587891829 PMIDVCHABXSWJJ-UHFFFAOYSA-N 459.251 4.561 30 1 JJEF CCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)C=C(C(=O)OC)C[C@H]1OC(=O)C(C)C 2356589301 DCNGKHYFDMTXIY-QZNHQXDQSA-N 482.614 4.678 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2Cc3c(C)coc3C=C(C)CC(=O)[C@@H](OC(=O)CC(C)C)[C@]12C 2356603187 AXFZIIDZVRRMPZ-MSAWCTHPSA-N 472.578 4.580 30 1 JJEF N#Cc1ccc([C@@H](C(=O)NC2CCCCC2)n2c(=O)c(-c3ccccc3)nc3ccccc32)cc1 95570983 OMCAIBNCCWYYNK-MHZLTWQESA-N 462.553 4.973 30 3 JJEF C=CCNC1=N[C@H](c2ccc(F)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1C(F)(F)F 169704541 AEUPXVYDZOTPSY-OAQYLSRUSA-N 461.459 4.980 30 3 JJEF CCCCCCCC(=O)NCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 34799695 MKGQGYBFJLSAGN-UHFFFAOYSA-N 497.640 4.532 30 1 JJEF N#Cc1ccc2c(c1)CN(C1CCC(NC(=O)C3=Cc4cc(Cl)ccc4OC3)CC1)CCC2 45193357 KGUHKCQLGOAOGS-UHFFFAOYSA-N 461.993 4.863 30 1 JJEF CCC#CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82086192 ISXNZMPAXZBZCC-AREMUKBSSA-N 482.536 4.767 30 1 JJEF Cc1cc(C)c(-c2nnc(C[C@@H]3CCCO3)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150168100 BRGJERQCTKKQNX-QHCPKHFHSA-N 469.589 4.702 30 1 JJEF C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCNS(=O)(=O)c1ccc(F)cc1 169346924 OXEDOLRLJYPJAW-SFTDATJTSA-N 465.388 4.729 30 1 JJEF C=C[C@]1(C)C[C@@H](OC(=O)CSc2ncccc2N)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 169353242 YVACJVDRBNHRLC-YEISCXORSA-N 486.678 4.662 30 1 JJEF C[C@@H](C#N)Oc1cc(F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12 225130584 DMWZVXXRPNPFMG-ZDUSSCGKSA-N 454.508 4.589 30 1 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CC(C)=CCCC1=CC[C@@]2(CC1)[C@H](O)O[C@@H]1[C@H](O)[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)C=C(C)C)[C@H]12 238733409 LPBDMWXGWLCZFZ-VJYWZQHKSA-N 498.660 4.813 30 1 JJEF CC1(C)C[C@@H]2[C@](C)(CC1=O)C(=O)C=C1[C@@]2(C)C[C@@H](O)[C@H]2[C@@]1(C)C[C@H](O)[C@H]1C(C)(C)C(=O)CC[C@@]12C 238751767 XUTQPHXQIAVXGA-JBRIXDRLSA-N 484.677 4.677 30 1 JJEF CCCC[C@@H](Oc1cc(O)c(C(=O)O)cc1C#CC1CCCC1)C(=O)Nc1ccc2c(c1)OCCO2 299852669 VZRRSMKKXNEYFE-XMMPIXPASA-N 493.556 4.980 30 1 JJEF CC(C)(C)OC(=O)N1CCC[C@H]([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587583548 SUJPXEOWBCYBQD-CWVVSJDFSA-N 464.518 4.653 30 1 JJEF O=C(Cc1[nH]c2cc(F)ccc2c1-c1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1 587634393 XJLRKPNCPYPGIH-UHFFFAOYSA-N 497.374 4.587 30 1 JJEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(Oc2ccc(C#N)cn2)cc1 963139836 IFGBLHWDKSBTBB-AZUAARDMSA-N 478.530 4.538 30 1 JJEF C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2 100368269 CSYZZFNWCDOVIM-OCTNZTSRSA-N 484.616 4.996 30 1 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C=C(O[C@@H]1[C@H](OC(C)=O)[C@H](C(=C)[C@H](OC(=O)C(C)=CC)O[C@@H]2OC2(C)C)C[C@@H]2O[C@@]21C)C(C)=CC 2356604236 SPVVYMRXVHAVJC-CBQCJZFTSA-N 490.593 4.504 30 1 JJEF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(C)cc1 29126932 XPFHIIVICHGEGP-NVIKKKOISA-N 479.536 4.529 30 1 JJEF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCCc1ccc(O)c(/C=N/O)n1)CC2 95572291 OPEXRHHTTCQEDE-JXXQQCOQSA-N 461.562 4.583 30 1 JJEF CCOc1ccc(-n2c(SC/C(O)=N/c3ccccc3OCC)nc3nncc-3c2O)cc1 103671725 ZCGONQYWVJTZDP-UHFFFAOYSA-N 465.535 4.650 30 1 JJEF C/N=C(/N)c1cccc([C@@H]2Oc3ccccc3N(CCCCCN3[C@H](C)CCC[C@H]3C)C2=O)c1 253641849 ULAGMSSZKBSTNR-YPCDYVTLSA-N 462.638 4.922 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc3sccn3c2CO)cc1 587899127 SOJPJFRVWZKTHB-UHFFFAOYSA-N 470.381 4.572 30 1 JJEF COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961617851 XFUPWJZICXIQHA-NRFANRHFSA-N 470.216 4.525 30 1 JJEF COc1ccc2c(c1OC)[C@@]1(CCC3=CC(=O)CC[C@]31C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963804926 BXPAWRZUBRYCBV-LOYHVIPDSA-N 498.579 4.737 30 1 JJEF N#Cc1cccc(C(=O)Nc2ccc3c(c2)[C@H](N2C[C@@H]4CC[C@H](C2)N4C(=O)CC2CCC2)CC3)c1 1857574782 OZGPLVITFNLGIH-CMTIAEDTSA-N 468.601 4.663 30 1 JJEF C=C(C)[C@H](CCC(C)(C)O)Cc1c(OC)cc(O)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O 2356379697 FWELYTXSUXILOC-IQMFZBJNSA-N 456.535 4.804 30 1 JJEF COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCC1CCN(C)CC1 13554019 BWLSIYJKVFXNFV-UHFFFAOYSA-N 492.576 4.605 30 1 JJEF C=C1CO[C@@H]2[C@@H](C)O[C@@H](OC[C@@]34C[C@@H]5[C@H](C)CC[C@H]5[C@@]5(C=O)C[C@@H]3C=C(C(C)C)[C@]54C(=O)O)C[C@H]12 14300263 GGMPSVPIOWGTTA-LCWFXPMDSA-N 484.633 4.634 30 1 JJEF CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3 29041275 UGGGUUOMJJSLOR-FJEPWZHXSA-N 455.562 4.563 30 1 JJEF C=CC[C@@]12N=C(c3ccc(OCCCO)cc3)O[C@@H]1c1ccccc1CN(Cc1ccccc1)C2=O 36376031 VXGWFZDGVXDANO-POURPWNDSA-N 482.580 4.823 30 1 JJEF CC(C)=CCc1c(O)cc(O)c2c1O[C@@]13C(=C[C@@H]4C[C@H]1C(C)(C)O[C@]3(CC=C(C)C)C4=O)C2=O 138774689 LWIGRTRTVVPXOZ-HWTWGFNOSA-N 464.558 4.970 30 1 JJEF NC(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1 169721281 QMPQJWQHTDPWNU-PLBDZPIRSA-N 452.558 4.628 30 1 JJEF C#CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587538841 GWQQMQATQWBYSS-NZQKXSOJSA-N 451.272 4.870 30 1 JJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@](C)(OC)[C@H](C(=O)OC)[C@H]3C2=CO1 2356795825 MMNHSLPZGWTKPU-NYERGMCUSA-N 462.970 4.966 30 1 JJEF C=C1C[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(OC(=O)CC)C(=O)SCCl 27199878 VFCJIKCFYWFEPH-ZCCHTWKOSA-N 497.028 4.671 30 1 JJEF COc1ccc([C@](C#N)(CCCN(C)CC2=c3ccccc3=C[C@H]3C=CC=C[C@H]23)C(C)C)cc1OC 38159414 FFGLLAROOBSLKL-MUZLBZEFSA-N 482.668 4.837 30 1 JJEF COc1ccc(CCNc2ncc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(-c3ccc(C#N)cc3)n2)cc1 82159807 BWCMTNHVQQQUMR-PMACEKPBSA-N 469.589 4.797 30 1 JJEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Nc5cccc(F)c5)CCCCN4[C@H]3CO)cc2)c1 95875217 CBPIBJRMLNNXRJ-OZNIXHKMSA-N 484.575 4.821 30 1 JJEF COc1cc(-c2nnc(SC/C(=N/O)c3ccccc3)n2-c2ccccc2)cc(OC)c1OC 96924045 YWWNECHJACRDJU-RRAHZORUSA-N 476.558 4.931 30 1 JJEF CC[C@@H](C1=C(O)O[C@H]2CCCC[C@@H]2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 100781612 GEJAIAYRQKUFAQ-FSSWDIPSSA-N 466.559 4.780 30 1 JJEF C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccc2ccccc2c1 102782726 FYJNKIAIZRQDLC-FTYZUJFISA-N 463.530 4.666 30 1 JJEF CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1Cc1ccccc1Cl 219498240 GIFPHZFATUMDTN-UHFFFAOYSA-N 463.940 4.587 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CC(=O)Nc2ccc(C(=O)O)cc2)cc1 587884576 NPMCEAHGPYCPKV-UHFFFAOYSA-N 495.362 4.583 30 1 JJEF Cc1c(Br)cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587889532 MZSMNHYMZCPQQF-UHFFFAOYSA-N 491.010 4.932 30 1 JJEF COC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@H]1c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906717 PMRZMWLVJREHHJ-NBGIEHNGSA-N 455.938 4.672 30 1 JJEF CC1=C[C@@]2(C(Cl)=CC1=O)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963014414 KLGKTPZJRZNSSH-UQBPGWFLSA-N 481.335 4.820 30 1 JJEF CC(C[C@@H]1OC(C)(C)[C@@H]2CC[C@](C)(O)[C@H]12)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@]2(C)CC[C@@H](O)[C@@]1(C)CO 2356801364 RNKOANXPCUJIPI-RUFFNAHPSA-N 488.709 4.813 30 1 JJEF Cc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccc(Cl)cc1)=NC2 13821104 OXOLFKDINHNNHZ-UHFFFAOYSA-N 491.982 4.911 30 1 JJEF Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)CN(C)[C@@]32C(=O)Nc3ccccc32)cc1 40395668 GPMWWERZJYJEOP-ROADIDSGSA-N 491.635 4.765 30 1 JJEF C[C@@]1(C(=O)Nc2nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s2)CC1(Cl)Cl 103276343 CJRHINFICMSRKT-LURJTMIESA-N 470.144 4.985 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC(=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C 103303661 MMQONYKUNYFDEI-LOGAZKCLSA-N 484.589 4.785 30 1 JJEF Cc1cccc(-c2[nH]c(CNc3cc(C#N)ccc3CN3CCCC3)nc2-c2ccc3ncnn3c2)n1 113389910 WKDQUOATEFNKLP-UHFFFAOYSA-N 489.587 4.569 30 1 JJEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(CC)CC)cc1 169305944 XTBGIYUJVPYAFL-SSDYFGLBSA-N 468.594 4.939 30 1 JJEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1(C)C[C@H]3OC(=O)[C@@]3(C)C[C@]21O 238773985 FARDJVHVELJYJS-NHSQHBDKSA-N 484.677 4.978 30 1 JJEF CON=Cc1sc(CNCCCNc2cc(O)c3ccccc3n2)c(C)c1Br 299807369 AOOXALIENHMAFY-UHFFFAOYSA-N 463.401 4.645 30 1 JJEF COc1ccc(Nc2ncnc3c2[C@@H](c2ccc(OC)c(OC)c2)C2=C(CCCC2=O)O3)cc1 1772586343 SZRDZBBYRSXCJF-QFIPXVFZSA-N 459.502 4.777 30 1 JJEF C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356533921 DUNJAJOEGLAWRM-FSICOGCMSA-N 490.725 4.650 30 1 JJEF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356568495 CEUVHLKCEJLVTP-MWZGKBSBSA-N 491.068 4.583 30 1 JJEF CC1=CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(C)C4=C(CC[C@]23C)[C@@H]2O[C@@]23C=CC(=O)OC(C)(C)[C@@H]3CC4)OC1=O 2356758858 MDDFQCOHRNRWDJ-QCDSSADQSA-N 496.644 4.951 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 3978116 YJXDGWUNRYLINJ-HPQATSKBSA-N 482.573 4.561 30 3 JJEF in-vitro CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1CC2(C=C(Cl)C(=O)C(Cl)=C2)O[C@H]1O 34208754 NGXMXBNROHVABT-JSWNYRKASA-N 456.410 4.886 30 1 JJEF C=C(C)[C@@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O 59762289 BPBNMDXSLVPNFT-INIZCTEOSA-N 498.531 4.956 30 1 JJEF endogenous,in-man CC1=C(O)C(=O)C(CCc2ccccc2)=C(C2=C(CCc3ccccc3)C(=O)C(O)=C(C)C2=O)C1=O 86037516 NDYOOJHWOOBOFZ-UHFFFAOYSA-N 482.532 4.813 30 1 JJEF O=C(O)/C(O)=C/C(=O)c1cc(Cc2cccc(Cl)c2F)cn(Cc2cccc(Cl)c2F)c1=O 103006618 MABBTJBDYJVDQA-OCKHKDLRSA-N 494.277 4.782 30 1 JJEF Cc1cccc(C)c1N(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ncccn1 118349290 LXNFZCUELNFNLI-UHFFFAOYSA-N 461.566 4.749 30 1 JJEF CCCC1=CC(=O)C=C2CC[C@@H]3[C@@H]4C[C@H](C)[C@](OC(=O)CC)(C(=O)O)[C@]4(C)C[C@H](O)[C@]3(F)[C@@]12C 253637188 SCKLKYBJRUIRCX-WPVVRZQESA-N 476.585 4.550 30 1 JJEF CC(C)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]1C 253673387 QQAPSRYRMCUKHQ-HGMWKFMHSA-N 487.681 4.630 30 1 JJEF C=C(C(=O)c1ccc(OC)cc1)[C@@H](OC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 299862987 OGIADTOXJONWGX-HSZRJFAPSA-N 462.414 4.849 30 1 JJEF N#C[C@@H](c1ccc(Cl)nn1)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879285 AOYIAFFWCCQJBN-LJQANCHMSA-N 469.759 4.803 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)cn2c(Cl)cncc12 587888726 MVDRFQIMQRFYIC-UHFFFAOYSA-N 471.569 4.767 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1oc2ccc(Br)cc2c1O 587890683 QREWPHJHYWDWSG-UHFFFAOYSA-N 453.119 4.918 30 1 JJEF CCOC(=O)[C@]1(c2cc(OC)cc(OC)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188801 AWRMSLKBAQFGTC-IAPPQJPRSA-N 456.542 4.633 30 1 JJEF CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1F 1857608275 HZODXDYGAXHTIT-CHUVPVKVSA-N 490.550 4.569 30 1 JJEF CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\c3ccc(C)cc3)C[C@H]1[C@H]2C(=O)OC 1857758995 OMPNCXXBSRGTSD-UTFKEPFESA-N 470.617 4.991 30 1 JJEF C[C@]12C=CC(=NOCC(=O)NCCc3ccc(O)cc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O 2356510612 FOAOFOHWDMBDQV-LIWSQHHOSA-N 492.660 4.913 30 1 JJEF COc1ccc2c(Nc3ccc(/C(C)=N/OCCN4CCOCC4)cc3)c3ccoc3nc2c1 72109666 GBAWUPALLPDAON-RDRPBHBLSA-N 460.534 4.806 30 1 JJEF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncsc2F)cc1C#N 95580736 ZCGOYAHDZCXWRR-UHFFFAOYSA-N 489.941 4.801 30 1 JJEF C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(Cl)nc3n2C2CCC2)nc1)C(F)(F)F 114161349 PCFYBDOWABTGIX-NSHDSACASA-N 483.903 4.577 30 1 JJEF Cc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2N2CCCC2)[nH]1 149358996 RZKJDFSINIYPAZ-UHFFFAOYSA-N 454.578 4.580 30 1 JJEF N#CCc1ccc2c(c1)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573588 SXDOUUPNDXLYPW-ABYGYWHVSA-N 459.457 4.908 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C=Cc1cc(Br)ccc12 587688064 WEDUTLNKJMEJRU-APBUJDDRSA-N 451.133 4.724 30 1 JJEF COc1ccc([C@@]2([C@H](F)C#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1 961782392 XZLXNDRZJVZNSJ-GJZUVCINSA-N 451.542 4.952 30 1 JJEF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2c(F)c(F)c(F)c(F)c2F)(C(F)(F)F)N1 962706278 XASYBDSBPPQZMU-ZKANADHPSA-N 497.235 4.945 30 1 JJEF C[C@@H](C(=O)Nc1ccc(C(=O)O)c(F)c1)n1cc(Cl)c(-c2cc(Cl)ccc2C#N)cc1=O 1772603215 IAFAJANRVZTTGY-NSHDSACASA-N 474.275 4.731 30 1 JJEF COc1ccc2ccn(CCOc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)c2c1 1857747610 MWOGFFZQDHYYIR-UHFFFAOYSA-N 453.539 4.513 30 1 JJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@H](O)C(C)(C)[N+](=O)[O-])C[C@@H](O)C[C@@H]1O 4394150 UFVJSMFUFKQHTE-NABJBPAWSA-N 461.643 4.960 30 1 JJEF COc1cc(N/C(=N/c2cccc(OCCOc3ccccc3)c2)NC#N)ccc1-c1cnco1 13818905 KRSNGCZNJKNWJD-UHFFFAOYSA-N 469.501 4.978 30 1 JJEF CCOc1cccc(-c2cc(C#N)ccc2C#C[C@H](O)c2cncn2Cc2ccc(C#N)cc2)c1 28382148 KZSBNUBNJHIROE-LJAQVGFWSA-N 458.521 4.826 30 1 JJEF N#Cc1ccccc1/C=C\C(=O)N1CC[C@@H](N(Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 49048885 FTJYPFRYLYIRQA-DKWQLEFESA-N 472.539 4.747 30 1 JJEF N#Cc1ccc(CN2C(=O)c3ccccc3[C@]2(O[C@H]2C=C[C@@H](O)C2)c2ccc(Cl)cc2)cc1 141953041 SKFAHSDANAPQEA-QSEAXJEQSA-N 456.929 4.775 30 1 JJEF Nc1c(Br)cc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587876773 MCZPSWOBRAMCJS-UHFFFAOYSA-N 491.010 4.811 30 1 JJEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(COC(COC(=O)Nc3ccc(Cl)cc3)=CC2=O)N1 962941823 FESUNCQTQKGTCG-LMKMVOKYSA-N 465.937 4.673 30 1 JJEF C[C@H]1C[C@@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@@H]1[C@@]1(C)CC[C@]24C[C@@]25C=CC(=O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O 2356608211 INEQIKNVHUEFOA-KIOGJSRASA-N 484.677 4.642 30 1 JJEF COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(Cl)cc1C 13470115 DCIXGXIYPVJPIL-UHFFFAOYSA-N 496.995 4.930 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(N(C)C)cc1 59796569 UGBQIZTYNRDNEE-PBCBKKKYSA-N 466.578 4.692 30 1 JJEF CC1=C[C@@H]2[C@H](C(C)C)C[C@H]1[C@H]1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)[C@H]21 195377485 IPROWVHDDFWBFT-CVNAZVGSSA-N 451.636 4.756 30 1 JJEF COc1ccc(C(=O)n2c3ccccc3c3nnc(SCc4ccccc4C#N)nc32)cc1OC 205094978 CCRPWWXLGLLKJK-UHFFFAOYSA-N 481.537 4.849 30 1 JJEF N#Cc1cc(Br)c2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc2c1 587000005 IYMPSDXFYUENIG-UPHRSURJSA-N 461.113 4.901 30 1 JJEF Cc1nc(CCC(=O)O)oc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883310 FUARPGOBPNBAPQ-UHFFFAOYSA-N 471.340 4.684 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCCC2=O)cc1C(F)(F)F 587892351 GGAHRBXKNVLQOA-UHFFFAOYSA-N 469.290 4.849 30 1 JJEF O=C(NO)c1cccc(OCc2ccc(-c3noc(-c4ccc(Br)cc4)n3)cc2)c1 1857592287 KGTTXVSMTXIXPY-UHFFFAOYSA-N 466.291 4.864 30 1 JJEF CCCOc1cc(C(C)(C)C)ccc1C/N=C(\S)NCc1ccc(NS(C)(=O)=O)cc1 29404475 MAFUOOOHSGOPCF-UHFFFAOYSA-N 463.669 4.720 30 1 JJEF CCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3ccc(OC)c(OC)c3)cc2)C1=O 38159201 VBAAFRRDHYAHEC-DEOSSOPVSA-N 466.622 4.943 30 1 JJEF O=C(/C(=C\c1ccc([N+](=O)[O-])c(O)c1)SCc1ccc(Br)cc1)[C@H]1CCNC1 64510500 AQSJCVPXZRQHGK-RPJLVFAOSA-N 463.353 4.516 30 1 JJEF N#Cc1cccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)c1 84738887 GTULBBSHIUDCMY-MUFRIFMGSA-N 493.596 4.849 30 1 JJEF O=C(O)c1cccc(N/N=C/c2cc(C(=O)NCCCc3ccccc3)c3ccccc3n2)c1 95555366 OHRZKOSORHTVFV-RDRPBHBLSA-N 452.514 4.742 30 1 JJEF N#C/N=C(\NCCCCC[C@H](Cc1ccccc1)C(=O)NOC1CCCCC1)Nc1ccncc1 103246041 GBUFIRFNSCTGLY-HSZRJFAPSA-N 476.625 4.720 30 1 JJEF O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1 144939741 WJGQBRYSRQIYNV-FQEVSTJZSA-N 497.374 4.712 30 1 JJEF C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)C[C@H]3[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]23CC[C@H]1C 238768677 CCKILWOWDZILRL-JSWBYEKKSA-N 462.583 4.698 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C2CCN(C(=O)C(F)(F)F)CC2)(C(F)(F)F)N1 587709299 KPFDSFUFSDTLTA-XXFAHNHDSA-N 491.245 4.681 30 1 JJEF Cc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(C#N)ccc2[nH]1 618011808 SHWDUHXDNIGOOM-UHFFFAOYSA-N 484.692 4.599 30 1 JJEF COc1ccc2c(c1OC)[C@@H]([C@H](C#N)c1cccc(Cl)c1)N(C(=O)c1ccccc1N)CC2 963154748 MHCRGVRBCIIETG-HYBUGGRVSA-N 461.949 4.986 30 1 JJEF CCCCCC[C@H](C)C=C(C)C(=O)O[C@]1(C)C(=O)C=C2C=C(C3=C(C)C[C@@H](O)CC3=O)OC=C2C1=O 2356534693 IOPDDPJESUGXJM-HFCJTONFSA-N 496.600 4.758 30 1 JJEF Cn1cncc1[C@@H](OCc1ccc(C#N)nc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1 603774 ZIBOWPSGINTRQG-VWLOTQADSA-N 485.450 4.853 30 1 JJEF C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCc2ccccc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 139723834 SOTKCMFUVJQYGH-FFJCTTGNSA-N 469.921 4.695 30 1 JJEF COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1/N=C/c1ccc(O)cc1O 473101591 KAULRQIXYUZPJK-WTAJHTIPSA-N 463.486 4.779 30 1 JJEF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(C(F)(F)F)c(C#N)cc2[nH]1 587181583 WDLFYLDAVULDPD-MRVPVSSYSA-N 459.213 4.892 30 1 JJEF N#Cc1ccc2c(c1)S(=O)(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587374743 LFHPGKHJYWFRRK-IAPPQJPRSA-N 497.503 4.852 30 1 JJEF CCOc1ccccc1C(=O)C1=C(O)C(=O)N(CCCOC)[C@@H]1c1ccc(C(F)(F)F)cc1 71329038 RAWIYMQTBBCERF-HXUWFJFHSA-N 463.452 4.719 30 1 JJEF C=CCN(C)c1nc(NCc2ccc(OC(F)(F)F)cc2)nc(Oc2ccc(OC)cc2)n1 82066321 OCUNRIFIJLBSMN-UHFFFAOYSA-N 461.444 4.805 30 1 JJEF C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](C)CC)C=C3[C@@H](OC)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C 238734008 RGZKHYXCYJSLDP-WEUUVZIGSA-N 490.637 4.698 30 1 JJEF CC1(C)OB(c2cc([C@@H]3c4cccc(F)c4CCN3[C@H]3CCSC3)ccc2F)OC1(C)C 962695095 CVJMXFLPWJJEGJ-GAJHUEQPSA-N 457.395 4.717 30 1 JJEF C[C@@H](CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857578635 XYMGWVKYBYWRFQ-NSHDSACASA-N 464.387 4.644 30 1 JJEF COC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)C[C@@H]4O[C@]432)C1 2356542444 RBTMBRKPCGKZOF-JTTRXQHZSA-N 498.616 4.762 30 1 JJEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCc3c[nH]c4ccc(F)cc34)C[C@@H]1C)C2=O 2356765271 HHUQVJLCSKASJW-WHDAMIPWSA-N 498.938 4.617 30 1 JJEF Cc1cc(Br)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1 1483372 NIUSPLDPGYTQOP-UHFFFAOYSA-N 475.148 4.646 30 1 JJEF CC(C)c1ccccc1SC1=C(O)O[C@@](CCC(=O)N2CCNCC2)(c2ccccc2)CC1=O 27850880 IMOXXXULIJPOOD-HHHXNRCGSA-N 480.630 4.726 30 1 JJEF CCCCC[C@@H](O)C#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1 209715135 QHVPTEROMDCLGB-XMMPIXPASA-N 473.621 4.649 30 1 JJEF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(C(F)(F)C(F)(F)C(F)(F)F)CC2=O 587463620 YZBFARQUTNGRFA-INIZCTEOSA-N 460.342 4.835 30 1 JJEF Cc1ccc(S(=O)(=O)OCC2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 587611021 ZBFLTCHXWGYHEJ-OLWOTWMISA-N 494.565 4.997 30 1 JJEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1NCc1cccnc1 587882444 AGBVRLGQJOGMTB-UHFFFAOYSA-N 454.357 4.720 30 1 JJEF N#Cc1ccc(-c2nc3ncc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cc3[nH]2)cc1 587889214 WOSNPJNLCLHDEA-UHFFFAOYSA-N 460.324 4.514 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)nc1Br 587892098 YFOBIDJEGCARFG-UHFFFAOYSA-N 466.084 4.880 30 1 JJEF O=C1C=C[C@@]2(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)C(c2ccc(F)cc2)=C1 963189487 WUCRFCJRWWIHPN-TZIWHRDSSA-N 451.803 4.515 30 1 JJEF CC1=NC2=C(C(=O)CCC2)[C@H](c2cc3c(cc2Br)OCO3)/C1=C(\O)OCCOC(C)C 17520090 HGOOQGKPUKXHGF-DVSFFSCISA-N 492.366 4.954 30 1 JJEF C=C(C)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1 45495204 GFQUVJBKDRURHN-UHFFFAOYSA-N 487.585 4.535 30 1 JJEF COc1cc2c(cc1OC)C(=O)/C(=C\c1cccc(OC)c1O)[C@H](c1cccc(OC)c1O)O2 103216301 IGOYKIGPYYVEIX-LJZAYONRSA-N 464.470 4.532 30 1 JJEF N#Cc1cc(Oc2ccc(-c3cccc(CNCCN4CCNC4=O)n3)cc2)ccc1C(F)(F)F 114592096 CZDQVYDMBTZIDU-UHFFFAOYSA-N 481.478 4.546 30 1 JJEF C=C(C)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H](OC(=O)/C=C\[C@H](CC)OC(=O)/C=C\CCC)[C@@H]2C)[C@H](O)C1=O 238775736 YFGSWWXXMFQZNU-CLFQUNHJSA-N 460.611 4.711 30 1 JJEF CCCC[C@H](Oc1cc(O)c(C(=O)O)cc1C#CC1CCCC1)C(=O)Nc1ccc2c(c1)OCCO2 299852668 VZRRSMKKXNEYFE-DEOSSOPVSA-N 493.556 4.980 30 1 JJEF C[C@H]1CN([C@H]2CCc3ccc(NC(=O)c4cccc(C#N)c4)cc32)CCN1C(=O)C1CCCC1 1857617635 VDVSECQMRPBUHZ-SIBVEZHUSA-N 456.590 4.521 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 2356745040 ZJCXWOWYLYXMPD-GOSCKZQVSA-N 465.638 4.784 30 1 JJEF N#Cc1cncc(-c2nc3c(N4CCC(Cc5ccccc5)CC4)cccc3n2[C@@H]2CCNC2)c1 45227576 FJUNUZCRTXHMRM-RUZDIDTESA-N 462.601 4.963 30 1 JJEF COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CN(C)C3CCCCC3)ccc21 45497074 HOWZJLASEFUNIW-UHFFFAOYSA-N 459.594 4.961 30 1 JJEF CCCN(C(=O)N[C@@H](CSCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2cccc(F)c2)c1 103242661 IUKJRLBTHNFZEY-QHCPKHFHSA-N 484.593 4.630 30 1 JJEF CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)[C@H]12 198042404 LLWQKVNCVOMJFF-KIYNLOHISA-N 451.636 4.900 30 1 JJEF C[C@H]1CN(c2nc(SCCc3cccc(F)c3)c(C#N)c3c2COC(C)(C)C3)C[C@H](C)O1 219344979 WRFINXFWYQVKOC-IRXDYDNUSA-N 455.599 4.892 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(Nc3ccccc3)C(=O)c3cccnc32)N1 587740624 DRDYPBKDAAQBPB-BSEYFRJRSA-N 464.338 4.953 30 1 JJEF COc1cccc([C@]2([C@H](CC#N)c3ccccc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963224962 IWYBXGSOQRFKDO-PZFKOMAXSA-N 463.537 4.783 30 1 JJEF COCC[N+]1=C(/C=C/C=C/c2ccccc2)N(Cc2ccccc2)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]21 1857536980 BZTBPQCKEMDWTB-INIOYRQJSA-N 477.584 4.646 30 1 JJEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2sccc2-c2ccc(C(F)(F)F)cc2C(F)(F)F)C1 1857573565 GYOJLWHYYQSCMJ-ZMRCOEFLSA-N 479.446 4.687 30 1 JJEF O=C1C=C/C(=N/Nc2cccc(C(F)(F)F)c2)C=C1C=Nc1ccc(N2CCOCC2)cc1 263592045 CDMQHSPRIURJMX-DGBFDEFOSA-N 454.452 4.778 30 3 JJEF N#Cc1ccc(-c2nc(NCc3ccccc3C(F)(F)F)ncc2C(=O)NCC2CC2)cc1 82154611 PZFHQDZFIJTEPV-UHFFFAOYSA-N 451.452 4.786 30 1 JJEF COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5ccccc5F)C[C@H]34)cc2)cc1 95874870 XNVMCKCATCPVJZ-OLUZHXLYSA-N 484.615 4.659 30 1 JJEF COc1cc(/C=C2\C(=O)c3cc(OC)c(OC)cc3O[C@H]2c2ccc(O)c(OC)c2)ccc1O 103217581 PEHLVUVKXUHRHQ-GUZMCHMGSA-N 464.470 4.532 30 1 JJEF CO[C@H]1C[C@@H]2/C=C(C)/C=C/C=C\C(=O)N[C@H](c3ccccc3)C/C=C/CC[C@H](O)CC(=O)C2=C1O 141604874 PLQKHNPZPRTISL-XCKRQDSGSA-N 477.601 4.810 30 1 JJEF C#CCN(Cc1nc2cc(OC)c(C(=O)OC)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190348 JZESICLLDLOZJP-UHFFFAOYSA-N 495.535 4.742 30 1 JJEF CC(C)(C)OC(=O)N1C[C@H](C#N)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C12CC2 587336137 JDKQUSQBAREXAL-ZUTJGWLVSA-N 464.493 4.552 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2[nH]cc(C(=O)O)c2cc1Br 587885403 GSKMLUUZENKKQO-UHFFFAOYSA-N 480.145 4.646 30 1 JJEF COc1ccc2cc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(C#N)cc5C4)CC3)[nH]c2c1 1857596941 QJPATBVUYAFPLJ-OGAOHHHESA-N 456.590 4.785 30 1 JJEF CC[C@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O 13281170 MHNMEERHZSPWFL-WUFINQPMSA-N 471.605 4.596 30 1 JJEF COc1cccc(-n2ncc3c(N/N=C/c4ccc(OCc5ccc(F)cc5)cc4)ncnc32)c1 14946188 OXAVOCWTVOOXLO-AMVVHIIESA-N 468.492 4.988 30 1 JJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@H](O)C#CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 38791800 ULVPOFJOULFKJV-CPVFFCQCSA-N 456.667 4.679 30 1 JJEF C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5ccccc5C#N)cn3)[C@H]12)COC(=O)N4 169349833 UHOGYWJOXBPKJM-LDXBESLCSA-N 483.568 4.726 30 1 JJEF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1 586937722 MZTCUMDUVPGRBK-MRXNPFEDSA-N 467.776 4.526 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C(=NNc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1)O2 587388569 DGHOGDWXBKSHJN-AREMUKBSSA-N 487.516 4.625 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C(Br)C(=O)O[C@H]1c1ccccc1 587890981 HWIGQMIWEHPDIN-FQEVSTJZSA-N 479.157 4.603 30 1 JJEF CC(=O)Nc1ccc(OC(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892118 YZJXXFPQTHAXTH-UHFFFAOYSA-N 459.251 4.561 30 1 JJEF Cc1ccc(S(=O)(=O)Nc2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587897376 ZYQVOJJSVIBQQT-UHFFFAOYSA-N 487.408 4.813 30 1 JJEF Cn1c(SCCCN2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C#N)cc1 653780505 RWOJEGLVFGCYFU-OAQYLSRUSA-N 487.551 4.928 30 1 JJEF COc1cc(OC(F)F)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=CC(=O)C[C@H]1C 653915945 DJFXKBZUDHKKLF-SPSFWMDKSA-N 464.848 4.974 30 1 JJEF Cc1cccc([C@@]2(CC#N)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)n1 963003844 DRQVSNKTMWABNI-AMGIVPHBSA-N 484.943 4.834 30 1 JJEF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(N1)c1ccccc1CSC[C@@]21O[C@H]1c1cccs1 963240736 ZHTWDKUUCZVRLU-DAANFHMWSA-N 486.618 4.896 30 1 JJEF CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OCc1ccccc1)C(=O)N[C@@H](C=O)CC(C)C 1772610759 UYDNAMOWYNZLEX-GGAORHGYSA-N 473.013 4.793 30 1 JJEF CC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1C=C(C)C(=O)CC(=O)C(C)(C)CC=C(C)C2=O 1857569039 UUCGCNABLPLWMM-BVGKXUBKSA-N 494.584 4.590 30 1 JJEF N#Cc1ccc(NCCCn2ccnc2)cc1CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 1911574530 AUGKLRGLCSBKAW-UHFFFAOYSA-N 482.554 4.594 30 1 JJEF C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](OC(C)=O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 2356728904 XHFQDTZKGBATQN-RWKIGYJPSA-N 490.681 4.615 30 1 JJEF N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 13559232 IROXUEHWMXXEAF-HXUWFJFHSA-N 473.385 4.501 30 1 JJEF CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)/N=C(\O)C2CC2)cc1 27853229 MGRDXXASCDIXBK-UHFFFAOYSA-N 479.602 4.981 30 1 JJEF CC(C)=CC[C@H](OC(=O)COc1ccc2ccccc2c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 28772165 VEIVPBUPPBVIBG-DEOSSOPVSA-N 472.493 4.904 30 1 JJEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 82061802 MAVBAZHNOUSBAQ-QFIPXVFZSA-N 467.616 4.985 30 1 JJEF Cc1ccc(CCNc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(C#N)cc3)n2)cc1 82158705 CWSGXNJLYHJLBG-UHFFFAOYSA-N 491.551 4.637 30 1 JJEF CC[S@](=O)c1cc(C#N)ccc1[C@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2 220076504 SYAKQFKUGWVCQE-PPGPUPIYSA-N 473.476 4.592 30 1 JJEF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586936694 JOEKYTPLLXWQGU-QGZVFWFLSA-N 456.877 4.782 30 1 JJEF CCOC(=O)c1csc(Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587897677 OZHVKFDDYMYUSE-UHFFFAOYSA-N 487.408 4.928 30 1 JJEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(c2nnc(O)o2)CC1(F)F 1772623176 VUPRNTCJYFKOPE-RQSFRHHQSA-N 492.482 4.513 30 1 JJEF C=C[C@](C)(CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C)O[C@@H]1OC[C@H](OC(C)=O)[C@@H](O)[C@H]1O 2356453767 KQERIIZMOMMTNQ-GJPWQCRMSA-N 466.659 4.616 30 1 JJEF N#Cc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 29046413 TXMQMOIHHHPDJP-UHFFFAOYSA-N 473.920 4.628 30 1 JJEF N#CCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82192581 XQWYMBBUWDNGCN-FTJBHMTQSA-N 459.590 4.564 30 1 JJEF N#Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)Nc5cccc(F)c5)C[C@@H]34)cc2)c1 95875218 CBPIBJRMLNNXRJ-KCHLEUMXSA-N 484.575 4.821 30 1 JJEF COc1ccccc1NC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@@H]2CO 95877140 WYTFSBUXHVGTCT-XQFUHLNNSA-N 496.611 4.690 30 1 JJEF CC1(C)CC=C(c2cc(C(C)(C)CN3CCOCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 103281309 LLLBIEUKEVAJMI-UHFFFAOYSA-N 461.610 4.737 30 1 JJEF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1/C=C1\NC(=O)C(=O)NC1=O 200107619 GCHDROIDNAKPAB-JCMHNJIXSA-N 459.590 4.762 30 1 JJEF CC(C)n1cc([C@]2(c3ccccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C#N)c1=O 587595584 PARJSLBEMICLFY-VAVYLYDRSA-N 494.503 4.617 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 587883006 RNUGFFGPOQAHON-UHFFFAOYSA-N 481.335 4.654 30 1 JJEF CCC[C@@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962731892 USSLMWYYNPLLJM-PXDATVDWSA-N 491.334 4.814 30 1 JJEF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2cnc3c(Cl)cc(C(F)(F)F)cn23)(C(F)(F)F)N1 962893901 GLFXRXBLSWBXNH-YVEFUNNKSA-N 481.755 4.550 30 1 JJEF C=C(NNc1ccc(Cl)cc1)[C@@H]1C(=O)OC(C)=C[C@@]12c1ccc(F)cc1C[C@@H]1CCCN12 963113725 ZOHNFBYQGWZQAO-QQKQFIJSSA-N 453.945 4.902 30 1 JJEF CC(=O)O[C@@H]1O[C@@H]2CC(=O)C(C)=C(C)C[C@]23C(C)=C[C@@H]2O[C@@H]4CC(=O)C=C(C)[C@@H]5CC[C@]13[C@H]2[C@@]54C 2356559271 DKZYVHZTSZMKIY-SVVFDNLTSA-N 480.601 4.625 30 1 JJEF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)c3ccc(C#N)cc3)C=C2C)cc1 2356585154 FHJRZGCUZGJJOE-ZWEKWIFMSA-N 473.617 4.858 30 1 JJEF N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(C=Cc3ccc(Cl)cc3)ccc2=O)cc1 2356770660 DFKUMPLXYPRWOD-OFNKIYASSA-N 455.945 4.803 30 1 JJEF CCN(CC)c1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)nc(Nc2ccc(C)c(Cl)c2)n1 6512262 KTNRWVDYOPNRHN-YDZHTSKRSA-N 454.922 4.777 30 1 JJEF C=CCNC(=O)[C@]1(N(C(=O)c2cccnc2)[C@@H](C)c2ccccc2)CCCc2cc(OC)ccc21 28953461 KSGIVPVKLNLYTG-LGGPFLRQSA-N 469.585 4.828 30 1 JJEF C=CC[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)C1=O 101010364 WSTAGFAPGFWRIL-BJKOFHAPSA-N 474.601 4.644 30 1 JJEF Cc1nn(-c2ccccc2)c(N=CN(C)C)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587759094 RZAZAIGPEDVKPJ-JLCFBVMHSA-N 470.390 4.927 30 1 JJEF COc1ccc(/C=C2\CSC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC 17254534 ZMHGZRIEKXTPDW-JYFOCSDGSA-N 472.559 4.521 30 1 JJEF Cn1cncc1[C@@](O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3cccc(C#N)c3)c2o1 39029986 NYEPLLLECMESPU-MHZLTWQESA-N 475.464 4.769 30 1 JJEF in-vitro COC(=O)c1cc(-c2cccc(OC)c2)c2oc([C@@](O)(c3ccc(C#N)cc3)c3cncn3C)cc2c1 40873032 JRYNPHOWGSLDME-GDLZYMKVSA-N 493.519 4.784 30 1 JJEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(/C=C/C(=O)NO)cc2)c(Cl)c1Cl 40935513 YXOXYONUBWGHPB-IZZDOVSWSA-N 463.317 4.678 30 1 JJEF C=CCOc1ccc(OC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3C=C)c2C)cc1 72183693 VYEMMWLYLIPJES-RUZDIDTESA-N 461.606 4.628 30 1 JJEF CC(C)(C)OC(=O)NCc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587874537 ARZNOCJWTFJOFX-UHFFFAOYSA-N 461.389 4.923 30 1 JJEF CCCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 587888062 HHZYCOADNIRFAR-UHFFFAOYSA-N 453.369 4.997 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cc(NS(=O)(=O)c2ccc(Cl)c(N)c2)ccc1OC 587919357 LLGZEVNZVPGRPC-UHFFFAOYSA-N 477.369 4.793 30 1 JJEF C=CCN1C(=O)/C(=C/c2c(OC)cc(OC)c3cc(C(=O)OCc4ccccc4)[nH]c23)SC1=S 1772638475 RYPCTGFGLLTQBL-MTJSOVHGSA-N 494.594 4.929 30 1 JJEF C=C(C)CCCC(C)=C[C@@H]1C[C@](C)(OC(C)=O)C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@@H]3O2)O1 2356393451 KPRXAPUOVQPZHZ-GXGKBSNHSA-N 458.595 4.729 30 1 JJEF C=C[C@](C)(O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)[C@H](OC(=O)C(C)=CC)C[C@]21COC(C)=O 2356469450 NPSGFTYOQIQFJQ-MZNBWXDCSA-N 462.627 4.504 30 1 JJEF N/C(=N\C(=O)/C=C/c1ccccc1Br)N(CC#Cc1ccccc1)CC#Cc1ccccc1 205717410 XYGTYNHNSPWEFP-FMQUCBEESA-N 496.408 4.709 30 3 JJEF N#Cc1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cn1 53295100 BKRGCNBSJMTXDH-UHFFFAOYSA-N 455.710 4.902 30 1 JJEF CCCCCCCCCCCCc1cccc([C@]2(O)NC(=O)c3c[n+](CC(=O)OCC)ccc32)c1 64415781 PMTSWRXJWJFBSU-GDLZYMKVSA-O 481.657 4.937 30 1 JJEF C=CCn1c(=O)c([C@@H]2C3=C(CCCC3=O)Oc3c2c(=O)oc2ccccc32)cc2ccccc21 103166668 SYXLBTQONZMLAE-HSZRJFAPSA-N 451.478 4.825 30 1 JJEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2 104008926 SWHDBPOPDGBISQ-NKAQCKEQSA-N 467.543 4.868 30 1 JJEF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(C#N)cc(Br)c2[nH]1 587053821 GYSIIZIYTCDRIJ-MRXNPFEDSA-N 476.718 4.886 30 1 JJEF N#CC[C@@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342749 HAFZNLQNIKPTCZ-BDYUSTAISA-N 458.489 4.536 30 1 JJEF CCOc1ccc([C@]2(C=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OCC 587350132 RDMIFWWSSLJLNG-RSXGOPAZSA-N 450.462 4.782 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(C#N)cn2C)(C(Cl)(Cl)Cl)N1 587677433 AIAIKLGOPKRFBY-FVMDXXJSSA-N 465.581 4.946 30 1 JJEF CN(C)CCCCOC(=O)Nc1ccc(Cn2nc(-c3ccccc3C#N)c3ccccc3c2=O)cc1 1857650028 NTVILGCGWZMUDZ-UHFFFAOYSA-N 495.583 4.874 30 1 JJEF CO/C=C(/C(=O)OC)[C@H](C)C(=O)/C=C/c1ccc2c(c1)OC(C)(C)[C@@H](OCC=C(C)C)CO2 1911585424 LWBKOKRQZNTVSZ-YNUAXLPRSA-N 458.551 4.510 30 1 JJEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1C[C@@]2(C)[C@H](CC(=O)OC)C(C)(C)C1=O 2356585939 GRMAXLFTAGYMEP-RXCVIMJVSA-N 470.562 4.562 30 1 JJEF Cn1cncc1[C@](O)(C#Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3cccnc23)c1 13488751 OCGBVMDVBLYKEO-PMERELPUSA-N 465.516 4.666 30 1 JJEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(=O)(=O)CC(F)(F)F)cc2)cc1 13589553 CJKNIRAVFSUBNB-UHFFFAOYSA-N 473.586 4.864 30 1 JJEF CCCCn1c2ccc(/C(C)=N/OC)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 29041277 GYGDJIJJUWOMRC-FJEPWZHXSA-N 455.562 4.708 30 1 JJEF CCOc1ccc(CCNc2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)cc1OC 82158857 INJMJIYBXLJLCB-UHFFFAOYSA-N 485.588 4.703 30 1 JJEF COc1ccc(S(=O)(=O)c2c(/C=N/OCc3ccc(Cl)nc3)c(C)nn2-c2ccccc2)cc1 103205014 MDQRLSSFGHRYQD-JFLMPSFJSA-N 496.976 4.621 30 1 JJEF N#Cc1cc(Br)c2[nH]c(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)nc2c1 587153969 HCECZJCBIBLKCD-UHFFFAOYSA-N 471.311 4.804 30 1 JJEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)c(OC)c2F)N1 962951660 UKSCSBREMWZMGL-QRQCRPRQSA-N 450.363 4.629 30 1 JJEF COc1cccc(COC2=COC(CO)=C[C@@]23c2ccccc2CCN3[C@@H](C#N)c2ccccc2)c1 963197279 SJJKACBEOKKZRI-MFMCTBQISA-N 480.564 4.978 30 1 JJEF O=c1cc(C#CC2(O)CCCCC2)c2ccc(N3CCC(NCCc4ccccc4)CC3)cc2o1 1857769691 IDTQSWDBRGROHL-UHFFFAOYSA-N 470.613 4.641 30 1 JJEF CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCC2 27410015 MZBJXKMJVLOTIB-NRFANRHFSA-N 478.570 4.829 30 1 JJEF CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4csc(C#CCOc5ccccc5)c4)c2C3)CC1 28641415 UZPBJXPCUQTFPS-UHFFFAOYSA-N 480.637 4.887 30 1 JJEF CCCCCCCCCCCCCCCOC(=O)C[C@H](CO)CCn1cnc2c(=O)[nH]c(N)nc21 44118370 RLNVAGMPOMVYBV-OAQYLSRUSA-N 491.677 4.725 30 1 JJEF CC(C)[C@@H]1[C@@H](OC(=O)c2ccc(F)cc2C(F)(F)F)C(=O)C=CN1C(=O)Oc1ccccc1 96938180 DVDARQBRXLMUMY-UXHICEINSA-N 465.399 4.992 30 1 JJEF C=C1[C@@H]2C[C@]3(O)C=C4C=CC(=O)OC(C)(C)[C@@H]4CC[C@H]3[C@]2(C)CC[C@@]1(O)[C@@H](C)[C@H]1CC=C(C)C(=O)O1 138200916 ORWYYJLUJLOTPL-MWRQJCARSA-N 496.644 4.567 30 1 JJEF COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCC(=O)NO 473153693 CJONTKGJHSXWJP-UHFFFAOYSA-N 451.310 4.743 30 1 JJEF C#CCOc1ccc(Br)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587676229 DEFRNYWVTAHAHD-WYRIXSBYSA-N 453.149 4.986 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(O[C@@H](C(=O)O)c2ccccc2)c1 587882416 YZEKUBRGANFHBX-XMMPIXPASA-N 468.336 4.909 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncnc(Cl)c12 587919799 XEZFRSPUFVNJNA-UHFFFAOYSA-N 472.353 4.692 30 1 JJEF CC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCCCC(=O)NO)cc2)c(O)cc1O 1857549269 BPYXZYFZLYBSIO-UHFFFAOYSA-N 485.581 4.672 30 1 JJEF COc1nc2ccc(C#N)cc2cc1[C@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccnc1OC 1857612580 FHJFOPAQVGZAKG-BHBYDHKZSA-N 496.611 4.799 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@@]4(C)CCC[C@@](C)(C=O)[C@H]4CC[C@]23C)[C@H]2C[C@H]3OC(=O)C[C@@]13O2 2356802790 WKOYDKAXKWBHGD-WAOYKQOPSA-N 472.622 4.619 30 1 JJEF CCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC 13782775 YWBPWZSYDDPOBS-DQEYMECFSA-N 491.632 4.554 30 1 JJEF C=CCc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1 45496107 PREVZZBJVCTDTQ-UHFFFAOYSA-N 498.583 4.702 30 1 JJEF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 95569238 AEVUVJJCSFLZEG-NLDZOOGBSA-N 483.587 4.682 30 1 JJEF CC(C)[C@@H](OCc1ccccc1)[C@@H](C)C=NO[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1 254101042 DBEDSIZKWMXGQI-WAGRKQADSA-N 464.610 4.995 30 1 JJEF COc1cc2c3c(c1)O[C@]1(C[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]41)[C@@H](C2)C3=O 587452419 ULYRGODGIWKTNN-RNQPEKDKSA-N 462.586 4.684 30 1 JJEF Nc1c(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)nc2sccn12 587898787 NHNSAWNYXURKAF-UHFFFAOYSA-N 455.370 4.662 30 1 JJEF CC(C)(C=O)C1=CC(=O)c2ccccc2[C@@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963178107 KGVNJVVSHBGCCG-QMHKHESXSA-N 477.866 4.549 30 1 JJEF CC1(C)Oc2ccc(C(=O)c3ccccc3)cc2[C@@H](/N=C(\NC#N)Nc2ccc(Cl)cc2)[C@@H]1O 13800698 MHWHQKWABRIDLT-VWNXMTODSA-N 474.948 4.683 30 1 JJEF CCCCCCCCCCCCn1nnc(CC(=O)Nc2c(OC)cc(OC)cc2OC)n1 36331053 WWPYXOIAKWVXQD-UHFFFAOYSA-N 461.607 4.801 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccc(F)cc1 95580950 WWBWGBPKAIZJAN-UHFFFAOYSA-N 452.492 4.809 30 1 JJEF COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(C#CCC(C)C)cc4)[C@H]3C2)cc1 95875273 KWABQMVVYZLQHG-FCEKVYKBSA-N 475.633 4.549 30 1 JJEF COc1cc2ncc3c(c2cc1OCc1ccccc1)n(-c1c(F)cc(C#N)cc1F)c(=O)n3C 145855733 LMGALPXJAIUHLS-UHFFFAOYSA-N 472.451 4.615 30 1 JJEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(O)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@H]1CC3=O)[C@@H](C)C(=O)O 255286861 ZEXGDMONMBETSX-YIQUKEMISA-N 484.633 4.691 30 1 JJEF N#CCc1ccc(Cl)c(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1 1772622028 JWWMHVQQOFJKMF-UHFFFAOYSA-N 491.338 4.658 30 1 JJEF O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2Br)=C/C(=N/O)c2ccccc21 1857575572 ADBKJTBBPTWYPX-WEHFJGPMSA-N 490.357 4.547 30 1 JJEF C=C(C)[C@@H](O)C[C@H](C(=O)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35C[C@@H](O)[C@]12C 2356485350 CZTUUAKNZRBSHH-LMZRSWDESA-N 470.650 4.769 30 1 JJEF C=C(C)[C@@H](O)Cc1c2c(c3oc(=O)c(-c4ccc(O)cc4)c(O)c3c1OC)C=CC(C)(C)O2 2356690409 VXJFSASZSTVNTQ-SFHVURJKSA-N 450.487 4.544 30 1 JJEF Nc1ccc(CO[C@H]2C(=O)Nc3ccc(Cl)cc3[C@@]2(C#CC2CC2)C(F)(F)F)cc1F 14944007 ZGNVOHIRCCCIKG-PZJWPPBQSA-N 452.835 4.812 30 1 JJEF COc1ccc(C(=O)/C(Cc2ccccc2OC)=C(\C(=O)O)c2ccc3nsnc3c2)cc1 29476470 ZXVDTSDUIZSVIQ-NMWGTECJSA-N 460.511 4.672 30 1 JJEF O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(O)c(C(=O)O)c3)S/C2=N\c2ccccc2)cc1 40918823 RDPNDMUXZIIIDF-VRQKRQCLSA-N 474.494 4.593 30 1 JJEF OC(c1cnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F 64527402 COHFQPMMBCEUFR-UHFFFAOYSA-N 479.368 4.801 30 1 JJEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1 71329851 KYJIVHHVPBIFPG-KZULUSFZSA-N 487.396 4.992 30 1 JJEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(c1)nc(C)n2CC 587888652 LFDXBCHLPHHZIM-UHFFFAOYSA-N 472.372 4.559 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(I)c(Cl)c1 587895839 XDDMHPMBHKXJCP-UHFFFAOYSA-N 478.544 4.962 30 1 JJEF Cn1cc(-c2cc(C#N)ccc2[C@@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cn1 1772619669 YZWGGEYSZUUVJC-QHCPKHFHSA-N 477.446 4.865 30 1 JJEF COc1cc2c(cc1OCc1ccccc1)C1(C=CC(=O)C=C1)CCN(C(=O)C(F)(F)F)C2 1772640099 UGSCZDLAGZZHON-UHFFFAOYSA-N 457.448 4.502 30 1 JJEF FC1(F)CCC(N=c2nc(-c3csc(C(F)(F)F)n3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)CC1 1857775348 PFTFOLWIPCINKJ-UHFFFAOYSA-N 498.472 4.837 30 1 JJEF C=C(C)[C@H](O)[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@@]23C)O1 2356710078 JRJRXOXXSPJQTA-KZEWKKIDSA-N 486.693 4.587 30 1 JJEF CC(=CC(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C=C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 2356752122 FOKGULQDAMDMHZ-YNARFQFZSA-N 496.644 4.857 30 1 JJEF COc1ccccc1CCNC(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccc(C#N)cc1 82159859 KLVRULPJVRQJQB-UHFFFAOYSA-N 491.595 4.959 30 1 JJEF CCN(CC)C(=S)N/N=C1\C(=O)N(CN(Cc2ccccc2)Cc2ccccc2)c2ccccc21 135986018 QPIAWVIQZSJPKH-WCTVFOPTSA-N 485.657 4.614 30 1 JJEF C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2cccc(C(F)(F)F)c2)[C@]3(C[C@H]5[C@@H]76)[C@@H]1O 299865111 NFDCSNXKHQJDIU-MNNCZOJYSA-N 485.546 4.677 30 1 JJEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)cc1OC(F)(F)F 587891402 CGYGPKVFCDSQAJ-UHFFFAOYSA-N 496.110 4.947 30 1 JJEF N#Cc1ccc([C@@]2(CCC3OCCCO3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963179434 KUIYYBHQWFZTHN-FDDCHVKYSA-N 494.897 4.616 30 1 JJEF C=CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(-c3cn(-c4ccccc4)nn3)cc12 1857602749 RHDPHWVHKQJREJ-OOFUVUNGSA-N 451.574 4.802 30 1 JJEF C[C@@H](CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857619168 LHTHHDWAHMFWEN-NSHDSACASA-N 464.387 4.644 30 1 JJEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5[nH]c6c(c(=N)c45)CCC6)CC3)c2c1 1857637688 CCBFOQGVIFFPHI-UHFFFAOYSA-N 464.617 4.634 30 1 JJEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(C(F)(F)F)cc4)C[C@@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1857640367 CTVUDVLHCNFKJM-ZTNCUKJMSA-N 478.463 4.781 30 1 JJEF COC(=O)[C@@H]1O[C@]12[C@](C)(C(=O)c1ccoc1)CC[C@@H]1[C@]3(C)CCC(=O)OC(C)(C)[C@@H]3CC[C@]12C 2356392546 FYEZJNFBGMOJIW-ZYPFHPOASA-N 472.578 4.727 30 1 JJEF CC(=O)OCC1=C(C)C[C@@H]([C@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 2356465093 ZQTIZHCBFWZZAX-CPOQPBTISA-N 496.644 4.857 30 1 JJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@](C)(O)C(=O)N2C(C)C)C[C@@H](O)C[C@@H]1O 28572721 FJFWCDMEWCQQSI-JXROPDEOSA-N 485.709 4.914 30 1 JJEF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1cc(C)cc(C)c1 29127501 WVRAMAJLISHIFL-BEXYWKQTSA-N 493.563 4.837 30 1 JJEF COC(=O)[C@@]1(C)C[C@H]2[C@]3(C)CC[C@@]4(C)C5=CC(=O)C(O)=C(C)C5=CC=C4C3=C(C)C[C@@]2(C)[C@H](O)[C@@H]1O 34210843 APGPWXZLGUDEGW-BTAXULIISA-N 494.628 4.648 30 1 JJEF biogenic,in-vitro OCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1 34799980 KLYDITFOXCQQER-UHFFFAOYSA-N 460.896 4.879 30 1 JJEF COC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2C1 149317277 SVPLFWNDIRHZAQ-UHFFFAOYSA-N 497.599 4.710 30 1 JJEF CCC/C=C\C(=O)O[C@H](/C=C\C(=O)O[C@@H]1CC[C@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C)CC 238748230 YCSNLVXCGGTCKP-DHTPDXPNSA-N 460.611 4.855 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3c(o2)C(=O)C(Br)=CC3=O)N1 587677972 BNBYXTGUMJKIIC-LILOVNGRSA-N 483.131 4.637 30 1 JJEF CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\c3ccc(C)cc3)C[C@H]1[C@H]2C(=O)OC 1857646846 OMPNCXXBSRGTSD-DNKZJFHGSA-N 470.617 4.991 30 1 JJEF C=C[C@](C)(CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1OC(C)=O 2356636002 RSOOPLQJKKOENX-GLBVOYSZSA-N 466.659 4.616 30 1 JJEF CCCC=CC=C(C)C[C@H](C)C=C(C)C=CC[C@H](C)C(=O)C(=O)C1=C(N)O[C@H]2CC(=O)O[C@H]12 2356785595 AKERCCHRCDKULH-JYEBCORGSA-N 455.595 4.867 30 1 JJEF Cc1cc(F)ccc1N1CCNC[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3988786 SEXIEPVVCPDKMR-LJQANCHMSA-N 477.424 4.609 30 1 JJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cccnc2)[C@@]13C(=O)O 100934758 GQHFRVXYWJJTDO-QGKWSYLXSA-N 451.563 4.553 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC#N)nc2-c2ccc3c(c2)OCO3)N1 587763965 NPTDSGHHUVWZMS-NPMABZOXSA-N 483.341 4.718 30 1 JJEF C[C@H](NC(=O)CC#N)c1ccc(CN2Cc3ccc(OC[C@H]4CC4(F)F)cc3[C@@H](F)C2)cc1 1772577438 GLACKKRBOVSOTG-YBVWCTEOSA-N 457.496 4.838 30 1 JJEF N#Cc1ccc(CN[C@H]2CCc3c(sc4ncn(Cc5cccc6cccnc56)c(=O)c34)C2)cc1 1772630324 QRGAZSXFYMPBRM-QFIPXVFZSA-N 477.593 4.573 30 1 JJEF Cc1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nc(C)n1 1857551567 WQTIGEFQHMEUEK-UHFFFAOYSA-N 463.488 4.543 30 1 JJEF CC1(C)O[C@H]1[C@@H]1C[C@@H]([C@@H]2CC[C@]34C[C@@]23CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)[C@H](O)O1 2356491585 MGLJZVUEWDJWMY-IRLQOFTJSA-N 486.693 4.866 30 1 JJEF C=C1C[C@H]2C=C(C)C[C@H]([C@H](O)NC(=O)C=CC=CC)OC(=O)C=CC=C(C)CC(=O)CCC[C@@H](C1)O2 2356793414 KNEMNZWQWFRUIB-QNVWVOQGSA-N 497.632 4.551 30 1 JJEF CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)c(-n2cc3c(c2=C2CCCCC2)=CC=N3)c1 2356831621 JRCHRKKQLVUYJO-UHFFFAOYSA-N 474.601 4.925 30 1 JJEF COC(=O)[C@]1(C#N)[C@@H](c2ccccc2)C(=O)N(Cc2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 206021245 YNCITEDGYBIYBL-CLCZQPDDSA-N 474.944 4.899 30 3 JJEF COC1=CC(=Nc2c(Cl)cc(Cl)cc2OC(=O)c2ccc([N+](=O)[O-])cc2)C=C(OC)C1=O 5811300 RFKIVMQNVBCMJM-UHFFFAOYSA-N 477.256 4.837 30 1 JJEF C=C(C)[C@@H]1O[C@@H](c2c(OC)ccc3ccc(=O)oc23)O[C@H]1c1c(OC)ccc2ccc(=O)oc12 13398359 KEVIHFNIFQIBIW-UCGXPXSYSA-N 462.454 4.648 30 1 JJEF biogenic COc1cc(COc2ccc(C#N)c(O[C@H](C(=O)O)c3ccccc3C)c2)cc(OC)c1OC 13558045 ISFQGZBEYXXUNF-DEOSSOPVSA-N 463.486 4.676 30 1 JJEF CCCCCCCN1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc23)[C@@H](C(=O)OCC)C1 58589949 UNXDPGZTKYMSFS-XUZZJYLKSA-N 470.614 4.589 30 1 JJEF N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)c1 113577041 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C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C 135624936 RCNRBDGMWATDJW-QBMAJCNVSA-N 462.715 4.937 30 1 JJEF CC(=O)OCC1=C[C@]2(C=C(C)C[C@@H](/C=C(\C)C/C=C\C(C)(C)O)O2)O[C@@H]2C=C(C)C(=O)C[C@H]12 238755740 LLTOYNQOXCNXFO-MRIJYKRBSA-N 456.579 4.505 30 1 JJEF N#Cc1ccc2c(c1)S(=O)(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587374752 LFHPGKHJYWFRRK-XTEPFMGCSA-N 497.503 4.852 30 1 JJEF COC1=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587383687 ZRUNKGKURCVLNQ-HXUWFJFHSA-N 486.368 4.872 30 1 JJEF CC(C)(C)OC(=O)N1CCNc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1 587884371 JSZIPSNBGLYESD-UHFFFAOYSA-N 488.415 4.866 30 1 JJEF CCCc1c2nc(C(=O)O)cc(C(F)(F)C(F)(F)C(F)(F)F)c2cc2c(=O)cc(C(=O)O)oc12 29224242 BVPGADSSMLFMJT-UHFFFAOYSA-N 495.303 4.980 30 1 JJEF C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 40862075 JDLZAZIAVULNSS-NQBNDSGGSA-N 454.519 4.725 30 1 JJEF C=C(O[C@@H]1[C@H](OC(C)=O)[C@H](C(=C)[C@H](OC(=O)/C(C)=C\C)O[C@@H]2OC2(C)C)C[C@@H]2O[C@@]21C)/C(C)=C\C 238750239 SPVVYMRXVHAVJC-MKHUKLFGSA-N 490.593 4.504 30 1 JJEF Nc1c(Br)cc(OC(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891741 MZOGCEYNXFRCIP-UHFFFAOYSA-N 496.110 4.947 30 1 JJEF O=S(=O)(Nc1cccc(Cl)c1)c1ccc(O)c(/N=C/c2c(O)nc(O)c3ccccc23)c1 618015317 MGGLHFIECPEQRP-WYMPLXKRSA-N 469.906 4.556 30 1 JJEF O=C1C(Cl)=C(NCCN2CCCCC2)[C@@]2(c3ccccc31)c1c(F)cccc1C[C@H]1CCCN12 963089486 HOLWXMWSTDLCHZ-PIIWDFAUSA-N 480.027 4.812 30 1 JJEF O=C(CCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2)NO 1772639272 XJAUGLYTAPCOLT-ONEGZZNKSA-N 490.560 4.545 30 1 JJEF CC[S@](=O)c1cc(C#N)ccc1[C@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772641363 ABWOANZOKUMITI-RIPCNWKXSA-N 487.503 4.935 30 1 JJEF COc1cc(F)ccc1C(=O)Nc1cc(C#N)cnc1N1CCC(Oc2ccc(F)cc2F)CC1 1857552110 DPXXREVVCJAWMV-UHFFFAOYSA-N 482.462 4.679 30 1 JJEF C[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)C[C@]3(C)O[C@]4(CC[C@]3(C)[C@H]1CCC[C@]21CO1)COC(=O)C4 2356649053 XQGYANBBQXYPGU-RKQSYJDQSA-N 480.601 4.852 30 1 JJEF COc1ccc(C(=O)Oc2ccc(/C=N\Nc3ccc(Cl)c(C(=O)O)c3)cc2OC)cc1 33720764 ZIKNNCHRZJGBJL-MXAYSNPKSA-N 454.866 4.721 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(N(C)C)cc1 59796572 UGBQIZTYNRDNEE-UMSMBZLMSA-N 466.578 4.692 30 1 JJEF CCN1C(=O)c2nc(-c3ccc(F)c(C#N)c3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12 71340520 HJSKTTNZDQFSOX-NRFANRHFSA-N 492.505 4.564 30 1 JJEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@H]12 238774840 BYRCJNYNONDTTJ-UGLZJKDHSA-N 490.637 4.827 30 1 JJEF COc1cc2c3c(c1)O[C@@]1(CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O 587448843 GWNHEWYTCQUVSH-ZUCHWBEPSA-N 462.586 4.684 30 1 JJEF COc1cc(C)ccc1Oc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887515 PZPWQRATPOTZPD-UHFFFAOYSA-N 456.329 4.603 30 1 JJEF CN(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[C@@H]1c2ccsc2CCN1Cc1cccnc1 963018726 YKTRQOWYKMNPBU-VWLOTQADSA-N 475.467 4.656 30 1 JJEF CCN(CC)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H]1NCCc2c(OC)ccc(Cl)c21 963260744 ZLHKTTIXPJHHDP-DEOSSOPVSA-N 470.850 4.729 30 1 JJEF CC1=C(CCCC(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O 1857575244 XURJVBCXIYLMNW-QHCPKHFHSA-N 461.558 4.622 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C=CC(=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 3978207 IYBDWVUOOFQLSF-YBCYQMNNSA-N 482.573 4.561 30 1 JJEF in-vitro COc1ccnc2ccc(-c3cnn(CC(=O)Nc4cccc(C#N)c4)c3-c3cccc(C)n3)cc12 71329519 BPGJDZZHZAKPNV-UHFFFAOYSA-N 474.524 4.988 30 1 JJEF CC(C)C[C@@H](C(=O)NCC#N)c1nc(-c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)cs1 82064305 PYWSXVLQQSALLM-DEOSSOPVSA-N 473.646 4.656 30 1 JJEF CC[C@@H]1CC[C@@H](C2=C[CH+]N=C2)[C@H]([C@H](CC(=O)CCc2cc(OC)c(O)cc2CNC)OC(C)=O)C1 85624643 AOWTVEIWLHMMNC-PBWWRKFESA-O 483.629 4.559 30 1 JJEF biogenic,in-vitro COCc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 96176667 AWLAPGISOLSVPA-QHCPKHFHSA-N 461.518 4.707 30 1 JJEF C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C 96900512 JCILQOUJIWFVQN-HHYGZGCLSA-N 490.681 4.615 30 1 JJEF CC[C@@H](NC(=O)Nc1cccc(C#N)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1 141655212 OWBAMGWSPNDORB-HXUWFJFHSA-N 474.590 4.528 30 1 JJEF C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@H](O)[C@]23C(=C[C@@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@H](OC)O[C@@H]3OC(C)=O 142742126 RGZKHYXCYJSLDP-REYMHRJJSA-N 490.637 4.698 30 1 JJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)Cc2ccco2)[C@@]13C(=O)O 169373148 ZZXXIBWXPIMIJQ-MTCNEPDLSA-N 454.563 4.680 30 1 JJEF CCOc1ccccc1[C@@](N)(c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(F)(F)F 587093821 YDYDDEZKRDSYHP-OAHLLOKOSA-N 454.321 4.775 30 1 JJEF CCOC(=O)C[C@]1(C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550072 SPDYHIAVYVKCQW-YJBOKZPZSA-N 496.331 4.879 30 1 JJEF N#CC[C@@]1(c2ccc(I)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571637 QYSNXLXZHIEXEH-UGKGYDQZSA-N 483.261 4.768 30 1 JJEF CCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587742332 KPLURYYVJHGPFH-WIRVKHDMSA-N 483.422 4.500 30 1 JJEF Nc1c(-c2ccccc2)nnn1Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884453 LSKKZFZKZWWILF-UHFFFAOYSA-N 490.394 4.593 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(-c2ccc(Br)nc2)ccn1 587889674 SCMZCEHVBYMEGV-UHFFFAOYSA-N 475.173 4.923 30 1 JJEF CCC(=O)NCC#Cc1ccc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)cc1C 621478569 ZKOMNATYRKNEEF-XMMPIXPASA-N 487.629 4.628 30 1 JJEF CCC=CC=C[C@]1(C)OC([C@@H]2[C@H](C)Oc3cc(O)c(C)c4c3[C@@H]2O[C@@H](C)[C@@H]4C)=C(C(=O)O)C1=O 2356448615 JSAPZAGTHMKMMK-XTEZPYMCSA-N 468.546 4.880 30 1 JJEF CCC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O 13523571 QRWYVPGOSHKJPP-VMPREFPWSA-N 485.632 4.986 30 1 JJEF C=CC[C@H]1c2ccc(F)cc2CC[C@@H]1NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 13804518 VYJLFWQNAXRRCH-TZNWWYNESA-N 484.637 4.701 30 1 JJEF C#CCN1C(=O)[C@]2(O[C@H](COc3ccccc3)CC3=CCC[C@H]32)c2c(Br)cccc21 36381959 YUMHUODANKXOKJ-WZOHSFFVSA-N 464.359 4.829 30 1 JJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)N2C(C)C)C[C@@H](O)C[C@@H]1O 40764111 FJFWCDMEWCQQSI-FAKXOXJDSA-N 485.709 4.914 30 1 JJEF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(/N=C/c3ccccc3C)c1c2C 49807593 MTUNEYIKPTTYJK-BEXYWKQTSA-N 493.563 4.837 30 1 JJEF CCc1nccc(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 68247146 MVMXXDBCSAMZFN-UHFFFAOYSA-N 497.618 4.528 30 1 JJEF COc1ccc2c(c(C(=O)/C=C(\O)C(=O)O)cn2Cc2ccc(Cl)cc2Cl)c1OC 103157069 ZVNKSLBRWMTGSQ-IUXPMGMMSA-N 450.274 4.723 30 1 JJEF CCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)C=C(C(=O)OC)C[C@H]1OC(=O)[C@H](C)CC 238737580 MNFDSXQRQGMGGE-OPYGSTPGSA-N 482.614 4.678 30 1 JJEF CCOC(=O)[C@@H]([C@H]1CCc2c(nc3c(oc4ccccc43)c2-c2cccc(OC)c2)C1)[N+](=O)[O-] 587362216 FERNZZLZWZEEEV-UPCLLVRISA-N 460.486 4.970 30 1 JJEF CC(C)n1cc([C@@]2(c3ccccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O 587770086 CBQLDKLNPFTFFX-BZQUYTCOSA-N 496.380 4.734 30 1 JJEF N#CC[C@@]1(c2ccccc2Br)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963169191 FAVIHVFHNPQTJB-KSSFIOAISA-N 473.676 4.877 30 1 JJEF COc1ccc(OC)c([C@@]2(CC3OCCO3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963186029 FREDRSPXPSQLOB-LITSAYRRSA-N 470.569 4.833 30 1 JJEF N#C[C@@H]1CCCN(c2ccc([C@@]34c5ccccc5C(=O)N3CCN4C(=O)c3ccc(F)c(F)c3)cc2)C1 1772573409 FYYDWLXCGYROJZ-SLQAJWMNSA-N 498.533 4.518 30 1 JJEF CCN(CC)C(=O)CN(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1 1857603198 NASMTCJDVNHCPK-IYARVYRRSA-N 460.640 4.872 30 1 JJEF C=C(C)CCCC(C)=C[C@@H]1C[C@](C)(OC(C)=O)C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1 2356393452 KPRXAPUOVQPZHZ-JFAIYWTASA-N 458.595 4.729 30 1 JJEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N3CCc4c([nH]c5ccccc45)C3)C[C@@H]1C)C2=O 2356759438 PVCBVHAGFYZEEA-PGGUUEOZSA-N 492.959 4.704 30 1 JJEF CC(Cl)(Cl)[C@H](NC(=O)c1cccc(Cl)c1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1 28866512 GYZZBDLKKNZTQP-OAHLLOKOSA-N 493.704 4.542 30 1 JJEF CCOC(=O)[C@]1(O)C[C@@]2(C)C(=C[C@H](O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/CC(C)C)C1=O 35050042 WLOSXWARCGDQKV-KIKXXBTMSA-N 472.666 4.858 30 1 JJEF Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=N/OCCN1CCOCC1 66074949 NPNDHEQUNCNINZ-FJEPWZHXSA-N 499.974 4.583 30 1 JJEF O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Br)cc2)cs1 98208392 OHRDQFFRIALSLB-KGENOOAVSA-N 461.297 4.576 30 1 JJEF in-vitro COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccnc3)c([C@H](C)C#N)c2c1 587621438 UGPGECGIENFTAU-CQSZACIVSA-N 477.502 4.575 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(I)cc1F 587895862 XJRLSBZGEOZIIR-UHFFFAOYSA-N 480.079 4.587 30 1 JJEF CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccnn4C)c3c2)cc1 1857754615 MVWZPDWVBDIQQU-IBGZPJMESA-N 454.559 4.744 30 1 JJEF C=C(C)[C@H](O)[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 2356710079 JRJRXOXXSPJQTA-LDZLQUGSSA-N 486.693 4.587 30 1 JJEF C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(/C(N)=N\O)cc2)=C(c2ccc(Cl)cc2)O1 72170876 ZOTJMHQAEWEWME-VWLOTQADSA-N 482.989 4.999 30 1 JJEF CCCCCC[C@](C)(O)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 72180066 UZKHVAJNTVWYKN-RLWLMLJZSA-N 458.551 4.783 30 1 JJEF COc1ccc(CN(Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)cc1 82051549 ONWRXYMUXBSELG-HQTKZKFPSA-N 465.590 4.816 30 1 JJEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2 104008943 SWHDBPOPDGBISQ-JAABVPQISA-N 467.543 4.868 30 1 JJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(N(C)C)cc1 169313370 UGBQIZTYNRDNEE-GFWMJCOUSA-N 466.578 4.692 30 1 JJEF C[C@]12CN(C(=O)Nc3ccccc3)C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O 169723834 KMPVYTAQIRSWSC-PSWAGMNNSA-N 498.461 4.787 30 1 JJEF Cc1c(Oc2ccc(F)cc2OCCn2ccc(O)nc2=O)cc(Cl)c2ccc(C#N)cc12 1772650027 QHDMBXSNEPMLQZ-UHFFFAOYSA-N 465.868 4.946 30 1 JJEF CC=C(C)C(=O)O[C@@H]1[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]3[C@H](CC[C@]4(C)O[C@H]4[C@@]12C)C3(C)C 2356541817 IKXNWNFFCCKMQQ-SGIGJKPJSA-N 472.622 4.951 30 1 JJEF C=C(C)[C@@H]1O[C@H](c2c(OC)ccc3ccc(=O)oc23)O[C@@H]1c1c(OC)ccc2ccc(=O)oc12 14927257 KEVIHFNIFQIBIW-DFCKQENNSA-N 462.454 4.648 30 1 JJEF biogenic CCCCCCCCCCCCOc1cccc([C@]2(O)NC(=O)c3c[n+](CC(=O)OCC)ccc32)c1 64417124 IDXUOMHHPUVQPK-GDLZYMKVSA-O 497.656 4.774 30 1 JJEF C=CCOc1ccc(OC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 72183353 CXHYIMIOOYUOLX-JOCHJYFZSA-N 470.013 4.638 30 1 JJEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5ccccc5)CCCCN4[C@H]3CO)cc2)c1 95873645 XVJXRFRHWWJGLK-PKTNWEFCSA-N 466.585 4.682 30 1 JJEF CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3nccs3)cc2)[C@H]1c1ccccc1OCCO 96176442 ZTURSVTZXTVTSX-NRFANRHFSA-N 478.570 4.696 30 1 JJEF CCCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 104105706 OGZMDVDCPZJSQJ-CKVBZJJFSA-N 455.551 4.887 30 1 JJEF C=CC[N+]1(C[C@H]2c3ccccc3CCN2C(=O)[C@@H]2CC(=O)c3ccc(Cl)cc32)CCCC1 209477429 ZJNDNZXUOAOOJX-RPBOFIJWSA-N 450.002 4.933 30 1 JJEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1[S@@](C)=O 224555203 CQUQPUFUWYQFHE-AUSOSSAASA-N 473.476 4.545 30 1 JJEF C[C@]1([C@@H](C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544620 FLFBEDFINDYAHM-GERBCZOESA-N 482.414 4.910 30 1 JJEF N#Cc1cccc(C[C@]2(c3ccccc3C(F)(F)F)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962903476 VBBNDEBXWZGBEY-UPVQGACJSA-N 454.423 4.801 30 1 JJEF C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)c4ccc(I)cc4)cc(C)c3CC[C@@H]12 1772589529 VDNUEAOVEMYWMM-FXAWDEMLSA-N 474.294 4.844 30 1 JJEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1CC[C@@H](CCNC(=N)N)[C@@H](COC)C2 2356365491 MUXIOVQWJNISGL-RBBKRZOGSA-N 499.696 4.812 30 1 JJEF C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 45284333 GCLCLKDSVFVUAN-ZMOGYAJESA-N 460.402 4.818 30 1 JJEF N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4cccnc4)CC3)cc2C2=CCCCC2)n1 95576131 SLAJWIKQRQPMOS-UHFFFAOYSA-N 494.599 4.835 30 1 JJEF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC#N 169695317 HOTAIHKPYKFYBB-PKTZIBPZSA-N 458.539 4.816 30 1 JJEF CC1=CC(=O)C2=C(C=C[C@@](C)(CC/C=C(\C)CC/C=C3/CC[C@H](C(C)(C)O)OC3=O)O2)C1=O 238773761 OIQBXXKIEISZRJ-QGTFVXKBSA-N 454.563 4.593 30 1 JJEF N#Cc1cccnc1Oc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1 962700232 QAURESWAKCJAAM-VQTJNVASSA-N 457.383 4.592 30 1 JJEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CC#N)c1ccc(Cl)cc1Cl 963153590 VLPDOAYGXWKLAN-MGPUTAFESA-N 468.362 4.854 30 1 JJEF CN[C@H](C)C(=O)Nc1cc(-c2cccc3nc(C)c(C)n23)cc(C#Cc2ccc3c(C)nccc3c2)n1 1772653787 YSWMEDPQKFWVOU-HXUWFJFHSA-N 488.595 4.816 30 1 JJEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C[C@H]1[C@H]3CC[C@H]3CCC[C@H]31)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@@H](O)CCO)C1 2356364431 UCLMKEZFZBTHAX-ZOLTTWKWSA-N 469.710 4.723 30 1 JJEF Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCOCC3)cn2)ccc2[nH]ccc12 49113037 KVPCAWMJGFMDHN-HWKANZROSA-N 450.546 4.884 30 1 JJEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1ccc(I)cc1 103203002 XGDMBRRQKGSEFG-XXLSZOLASA-N 480.342 4.761 30 1 JJEF CC(C)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@]43C(=O)O)OC[C@H]1C 194952941 QQAPSRYRMCUKHQ-AEVOMOGFSA-N 487.681 4.630 30 1 JJEF CCOC(=O)C(=NOCc1ccccc1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341746 YGZIKBNPGSRRNV-WNCULLNHSA-N 477.488 4.785 30 1 JJEF CCOC(=O)c1[nH]c(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)nc1C 587881940 GXPGQNKYZSRQBU-UHFFFAOYSA-N 470.356 4.579 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc(S(=O)(=O)NCc2ccco2)c1 587913701 CYNWWPPXVCXGGQ-UHFFFAOYSA-N 469.868 4.839 30 1 JJEF COCCCN1CCc2ccc(OC)cc2[C@@]12CCCC(=O)/C2=C/Nc1cccc(OC)c1 961327154 TYUPBGXBEKGQGD-QHEKLXHTSA-N 450.579 4.543 30 1 JJEF COc1cc2c(cc1OC)[C@]1(CCCCc3ccc(B4OC(C)(C)C(C)(C)O4)cc31)N(C)[C@@H](C)C2 962633390 TWHDJRNDAYIFBA-ADXZGYQBSA-N 477.454 4.849 30 1 JJEF CCCn1c(C)cc([C@]2(CC#N)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1C 963178377 KSYJAUAOWVRNPP-CTNGQTDRSA-N 453.892 4.943 30 1 JJEF C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 2356728856 WCLWCQITMZPHAW-NIFRZXLQSA-N 484.677 4.990 30 1 JJEF CCCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@](=O)(O)OCCN 2356858344 SZAICHDWEOHRLW-OAQYLSRUSA-N 467.584 4.854 30 1 JJEF C=CC1=C2C=C(C3CC3)N(c3ccc(OC)cc3)C=C2C(=O)[C@@](C)(OC(=O)c2ccco2)C1=O 13817797 IAPGKVDUIMQERQ-MHZLTWQESA-N 457.482 4.536 30 1 JJEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C)CC4)n3)c2)c1 34802551 HLFQRRCBSFVYFQ-VWLOTQADSA-N 487.673 4.998 30 1 JJEF CC[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)s[nH]c1=O 34802771 NUVVQXBPNPLGQY-LBPRGKRZSA-N 467.378 4.755 30 1 JJEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(=O)C/C(C)=C\C(=O)O)C(=O)C2=CO1 38748823 MGDPMKWIAPGLCL-PVMYCJCSSA-N 474.937 4.701 30 1 JJEF COc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@@](O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1 40409153 PBMKCIIZEGBJQL-HHHXNRCGSA-N 480.480 4.906 30 1 JJEF C/C(=C\[C@H](O)[C@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@]34CC[C@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C 42851207 USYORMLHRJBQQS-OBMVDCASSA-N 488.709 4.826 30 1 JJEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(O)=C(/C(C)=N/c3ccc(Cl)cc3)C(=O)[C@]12C 82052657 USIFVLDNEUXUNK-RZQPMUKFSA-N 453.878 4.984 30 1 JJEF COCCOc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 96176629 MHENLHTUGRZANO-DEOSSOPVSA-N 491.544 4.585 30 1 JJEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1 103542570 NDNLFFCQGBGZJD-FHJRKMICSA-N 463.530 4.792 30 1 JJEF N#CC1(c2cccnc2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1 149025991 WISMSRUNVJQJOE-NSOVKSMOSA-N 480.612 4.551 30 1 JJEF C[C@@]1(c2ccc(C#N)cc2OCC2CC2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186458 KXJXVFIPEFYFCF-VGSWGCGISA-N 464.871 4.882 30 1 JJEF CCN(CC)CCNC(=O)[C@@H]1CC=C(C(CC)(CC)c2ccc(C#CC(C)(C)O)c(C)c2)N1CC 1857617456 FNOAICUGTSDZBV-SANMLTNESA-N 481.725 4.611 30 1 JJEF N#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(OC(F)(F)F)c1 40866874 NLWLHFRIPWSNHF-UHFFFAOYSA-N 454.437 4.855 30 1 JJEF C#Cc1cccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1 145468151 IMLBZWHQWRDARS-FMIVXFBMSA-N 455.562 4.734 30 1 JJEF N#Cc1ccc(C2(F)CCN(C(=O)c3ccc(C4CCC4)c(NC(=O)N[C@@H]4CCOC4)c3)CC2)cc1 150195988 GCBYFMLJKXJBDZ-HSZRJFAPSA-N 490.579 4.837 30 1 JJEF COC(=O)c1cc(Br)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586913734 RYYHOVBSWUBRJN-FQEVSTJZSA-N 463.372 4.762 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Sc2ccccc2C(=O)O)nc1 587896534 NZNQHSYLTJYMKO-UHFFFAOYSA-N 471.365 4.948 30 1 JJEF COc1cccc2cc3c(nc12)C1(NCC3)C(Br)=CC(=NCl)C=C1Br 963054606 ILUQZNQTIPKYRQ-UHFFFAOYSA-N 483.591 4.750 30 1 JJEF Cc1cc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)ccc1B1OC(C)(C)C(C)(C)O1 963191182 YQUOTUNLXUUVBA-XLIONFOSSA-N 495.734 4.655 30 1 JJEF CCCCCCCCCCC[C@@H]1C(=O)C(=O)C[C@@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)C1=O 963224950 IREBYLQLCWKUQE-WMQVBLFHSA-N 492.616 4.677 30 1 JJEF N#Cc1cccc(C(=O)Nc2cccc3c2CC[C@@H]3N2C[C@@H]3CC[C@H](C2)N3C(=O)C2CCCC2)c1 1857597613 LCRDFCJAMPHTFT-OBTVHEKISA-N 468.601 4.663 30 1 JJEF CC(C)(C)NC(=O)[C@@H](c1ccc(C#N)cc1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 95567511 QTVOQDSKSIVGKQ-AREMUKBSSA-N 475.552 4.921 30 3 JJEF Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc3ccccc3c2)C(=O)O)cc1 26495842 QCVGQLXYGHTMTR-DHIUTWEWSA-N 453.629 4.740 30 1 JJEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ncccc34)CC1)CC2 100837067 REDQYSRGGWSYHE-IVHGUIJPSA-N 452.602 4.886 30 1 JJEF CCOC(=O)Cc1csc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)n1 169690283 JOQRWJPVRRWIHP-LGJNPRDNSA-N 461.543 4.626 30 1 JJEF CC1=C2O[C@]3(O)C=C2[C@@H](C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(/C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C 169721924 OPRMEAXDCSIVJB-UTWAAZSTSA-N 486.649 4.503 30 1 JJEF C[C@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255280424 XHDVLIDOYGPBHV-BIULXYMISA-N 488.709 4.501 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(Br)C(=O)c3ccccc32)N1 587682687 NCCVLKPHIQBSER-GIGQVBGESA-N 451.133 4.841 30 1 JJEF COc1ccc(CNc2ccc(N)cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587880302 WKPXMUBJQVVJCL-UHFFFAOYSA-N 468.384 4.907 30 1 JJEF COc1ccc2c(c1OC)[C@@](C)(CC1(C#N)CCN(C(=O)OC(C)(C)C)CC1)N(C)[C@@H](C)C2 962565712 AVDLDMOZYRDPJO-AVRWGWEMSA-N 457.615 4.726 30 1 JJEF CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C12N[C@@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962622077 ATXWJTKJZPVOII-QGZVFWFLSA-N 451.485 4.907 30 1 JJEF O=C1/C(=C\c2ccccc2[N+](=O)[O-])[C@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2ccccc21 962975775 MSDOSQYSAYINQZ-IWEJPMBWSA-N 496.853 4.649 30 1 JJEF CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)[C@](C)(CC(=O)c2ccoc2)[C@@H]2CC[C@@H]3O[C@]3(C)[C@@]12C 2356349237 YWYBKXSCRXCWOI-SKWTVVIWSA-N 472.578 4.892 30 1 JJEF N#Cc1ccccc1NC(=O)[C@H]1SC(=Nc2ccccc2)C(C(=O)Nc2ccc(Cl)cc2)=C1N 263592133 OOVXAZHHOIIMOF-QFIPXVFZSA-N 487.972 4.847 30 3 JJEF CS(=O)(=O)/N=C(\O)[C@@H]1CSc2c(-c3ccccc3)c(Cc3cccc4ccccc34)cc(=O)n21 29046957 NPWBNJSYFVHFHB-QFIPXVFZSA-N 490.606 4.822 30 1 JJEF Cc1cnn(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)c2)c1 45202221 YVQVXUDSRPLCHN-UHFFFAOYSA-N 481.644 4.832 30 1 JJEF CCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCN1CCN(C)CC1)C2=O 49761900 RUWNNODZIUATCP-UHFFFAOYSA-N 464.654 4.846 30 1 JJEF CCOc1ccc(/C=C/C(=O)COc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)cc1 72118440 NHUOCBVMQHLFPI-FPYGCLRLSA-N 474.465 4.637 30 1 JJEF CCOc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1 96272935 RAOHJDZUEDDWGV-UHFFFAOYSA-N 462.985 4.757 30 1 JJEF COC1=C(OC)C(=O)C(CN(C)C(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)=C(C)C1=O 103181634 ZFOIEBGTJPYBHD-UHFFFAOYSA-N 477.557 4.821 30 1 JJEF C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccncc2N)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 169353245 FXXGOHMIHWTRJJ-PLQLVBBOSA-N 486.678 4.662 30 1 JJEF N#Cc1cc2c(nc1N)Oc1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341244 YCPHBVHCYODCNL-YIXXDRMTSA-N 465.440 4.789 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C2CCN(C(=O)OC(C)(C)C)CC2)N1 587770263 SAHUKWTYVNIQMB-PEBXRYMYSA-N 466.395 4.878 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C(=O)Nc1ccccc1C(=O)O 587879883 JJMLBOZTPVZZIK-UHFFFAOYSA-N 481.335 4.654 30 1 JJEF CC=C(C)C=C(C)C=CC=C(C)C=CC(=O)[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 2356325792 QYOOOQHFZSDPSQ-QPPBQGQZSA-N 451.563 4.681 30 1 JJEF COc1ccc(CCN(C)C(=O)C[C@](C#N)(c2ccccc2)c2ccc(OC)c(OC)c2)cc1OC 31896246 PRLDFVDPGIRSKK-LJAQVGFWSA-N 488.584 4.622 30 1 JJEF CCCCCCCCCCCCCC(=O)N1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)C(=O)C1 49784798 HJJOKQOHNJVJFG-UHFFFAOYSA-N 484.641 4.902 30 1 JJEF COc1ccc(/C=C/C(=O)c2ccccc2N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)cc1 73239856 TWHFXDBQJDRVLJ-LFIBNONCSA-N 450.516 4.615 30 1 JJEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(Cc5ccccc5F)CCCCN4[C@H]3CO)cc2)c1 95877256 VQSQQTWXMLMOML-SSBOKUKZSA-N 455.577 4.789 30 1 JJEF C=CCN1[C@H]2CC[C@H]3[C@H]1CC[C@H]2N3[C@H](c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1 103149653 IMKJNILQNFCJPZ-YTZCDUBRSA-N 459.634 4.829 30 1 JJEF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCc2c(ccc(F)c2F)C1 141031864 KQDPKNUNVTZZFR-SXOMAYOGSA-N 456.496 4.579 30 1 JJEF [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC#N)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O 201780510 LBOJFBKDTCYQAT-OAQYLSRUSA-N 499.474 4.638 30 1 JJEF COc1ccc(-c2nn(CCC#N)cc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587583404 VYKJHHPLTNMSDE-HOFKKMOUSA-N 467.481 4.881 30 1 JJEF CC(=O)c1cc2c(o1)C(=O)C(Br)=C[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587686068 VOZFHTGADZEBNE-RLBGWGEZSA-N 483.131 4.637 30 1 JJEF C[C@H](O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772579987 AMYSDKZEWOTIPG-WHEQGISXSA-N 455.436 4.860 30 1 JJEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CC[C@H](O)C2)n2c1nc1ccccc12 1772637001 POYZTRHASCWBHB-SFHVURJKSA-N 465.479 4.523 30 1 JJEF C=C[C@]1(C)CC2=C(C(=O)[C@@H]1C(=C)C)[C@]1(C)C(=O)[C@](C)([C@@H]3C[C@H]4[C@@](C)(CCC[C@@]4(C)O)CC3=O)O[C@H]1O2 2356563250 UOWAHBYWKUMHKO-NZYDXJDNSA-N 496.644 4.855 30 1 JJEF 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UPSSGTCGEDRJIV-AREMUKBSSA-N 474.402 4.655 30 1 JJEF CCc1nn2c(/C=N/N=C3\S[C@H](CC)C(=O)N3c3ccc(O)cc3)c(-c3ccccc3)nc2s1 1857620974 LIICOASEMYFOMG-ULJDWQIJSA-N 490.614 4.974 30 1 JJEF CC(=O)Oc1cc2ccc(=O)oc2cc1OC/C=C(\C)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C 36412313 HWIOEAIITDCMDT-ABGNRWQNSA-N 456.535 4.939 30 1 JJEF COc1ccc(-c2cn(-c3cccc(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)c3)c(=O)[nH]2)cc1 58534160 UTKPZWSWZNYVCD-MDWZMJQESA-N 486.524 4.763 30 1 JJEF CC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@H](O)[C@@H]1OC(=O)[C@H](C)[C@H]1C 71282436 CFLDASSGYNALJR-DYJDMTRPSA-N 498.660 4.648 30 1 JJEF in-vitro O=C(Nc1ccccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95873726 BAFXIGCIIJARFG-NHKHRBQYSA-N 483.587 4.682 30 1 JJEF C/C(=N\n1c(N)c(C#N)c(-c2ccc(F)cc2)c(C#N)c1=O)c1cc2c(ccc3ccccc32)oc1=O 103291501 YTXXUNFGXCPUTE-ROPCREHHSA-N 489.466 4.512 30 1 JJEF COCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C3CC3)cc2C)[nH]1 150318218 SKFZAGVNORVXJL-UHFFFAOYSA-N 455.562 4.695 30 1 JJEF C#CCN(Cc1nc2cc(F)cc(C(=O)O)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190751 NCAJFLQNNQISJR-UHFFFAOYSA-N 469.472 4.785 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(Br)n1 587889755 AKYVJNAZYYORKE-UHFFFAOYSA-N 476.983 4.624 30 1 JJEF N#Cc1sccc1COc1ccc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962657935 DOJVYAPIDSAIIL-IGKIAQTJSA-N 469.566 4.935 30 1 JJEF COc1nc2ccc(C#N)cc2cc1[C@@H](c1ccco1)[C@](O)(CCN(C)C)c1cccc(F)c1 1857763734 VVJFQTLKTBIKLL-BDYUSTAISA-N 459.521 4.819 30 1 JJEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@@H]2[C@@H]1O 2356308356 OIPJOCPTFAXXJP-VXGQDAKQSA-N 476.683 4.566 30 1 JJEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](C[C@@H]3C(=O)O[C@@H]4CC(C)=CCCC(C)=C[C@H](O)[C@H]34)CCC(C)=C[C@@H](O)[C@H]12 2356495246 LBGWJDAAVFZTFT-PJQRNUFOSA-N 496.644 4.733 30 1 JJEF C=C(C)[C@H](C[C@@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC/C=C(\C)CC[C@H]12)OC(C)=O 13910027 YHVXAZWWUIIDJA-BFJGBVDISA-N 460.567 4.928 30 1 JJEF COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(\C)CCC[C@@](C)(O)C(=O)/C=C/C(C)(C)O 95588456 XCPRSBVYFBCRJC-DSCKHALXSA-N 472.622 4.921 30 1 JJEF CCCCCCCNC(=O)CN1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1 96913889 BVLZFVTVHMIUFO-DEOSSOPVSA-N 498.664 4.950 30 1 JJEF CC(C)(C)NC(=O)COc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2 101097749 MLZUWIXOZSVZKO-UHFFFAOYSA-N 490.563 4.715 30 1 JJEF C=CCN1C[C@@H]2CCC[C@H](C1)N2[C@H](c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1 141483895 URMGLCMETFBNDV-FULLSBAXSA-N 461.650 4.991 30 1 JJEF C=C[C@]1(C)C[C@@H](OC(=O)CSc2ncccc2C#N)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 169353237 LIMMHTFHJDWZIV-DPDIPRBWSA-N 496.673 4.952 30 1 JJEF [N-]=[N+]=Nc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C2=CCNCC2)c1 205729906 YSNZMBYZTBLRKF-UHFFFAOYSA-N 495.590 4.793 30 1 JJEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(NC(=O)CCc3cnc[nH]3)c2)cc1 1857566504 DDVLSTWMIMJEPY-WYMLVPIESA-N 486.535 4.722 30 1 JJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1cc(-c3ccc(Cl)cc3)on1)=CCC[C@@]1(C)O[C@H]21 1857643063 ALBPFKCTYZJVLK-QWUVBGQNSA-N 469.921 4.908 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3CC=CC(=O)[C@@]32C)[C@@H]2CC[C@@H]([C@@](C)(O)[C@@H]3CC(C)=C(C)C(=O)O3)[C@]21C 2356672564 OPBMWKKZPMWIGN-XIERUZNSSA-N 496.644 4.855 30 1 JJEF Cn1cncc1[C@H](OCc1c(-c2cc(F)cc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 13587372 YHZAWDJTCMTRQA-RUZDIDTESA-N 487.922 4.628 30 1 JJEF CC(Cl)(Cl)[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)N/C(=N/C#N)Nc1ccc(Cl)nc1 28866373 BMPBNQOBXMEIAX-HNNXBMFYSA-N 494.597 4.830 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1cccc(CO)c1 95585230 UTHCLQFQHGWRHG-UHFFFAOYSA-N 481.530 4.906 30 1 JJEF COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCCOCCF)c(OC)c2)cc1OC 102076172 HRSIRLWINHNSMX-YWOOHCMKSA-N 472.509 4.815 30 1 JJEF CCOC(=O)c1nn(C(=O)c2cccc(COc3cccc(Cl)c3Cl)c2)c(OCC)c1C#N 587874532 AHXJFXYIAOZSHL-UHFFFAOYSA-N 488.327 4.904 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cn2c(Br)cnc12 587890751 UCBJIUKBZYIFOQ-UHFFFAOYSA-N 471.569 4.767 30 1 JJEF COc1cccc2cc3c(nc12)C1(NCC3)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 963059813 UXCYLWWEGORUPH-UHFFFAOYSA-N 462.287 4.775 30 1 JJEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CC#N)c1ccc(Cl)cc1Cl 963153588 VLPDOAYGXWKLAN-FOIQADDNSA-N 468.362 4.854 30 1 JJEF Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)/C(=C\c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 963556264 WDOPCOQVGRENGA-HHEPEPQGSA-N 479.454 4.842 30 1 JJEF CN1C(=C2C(=N\Nc3ccccn3)\c3ccccc3N\2C)/C(=N\Nc2ccccn2)c2ccccc21 1772654511 OOAPDYKDDJVMIW-IKNCHOLNSA-N 472.556 4.920 30 1 JJEF CCCCCCCCc1ccc(O[C@H](C)C(=O)Cn2nnc(-c3ccc(C(=O)O)cc3)n2)cc1 1857566342 WOLJLCXJVQSLJT-LJQANCHMSA-N 464.566 4.978 30 1 JJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C1[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]1OC(C)=O 2356585450 QNCNCHBOPZBLDS-KIRQVHHMSA-N 462.583 4.842 30 1 JJEF COc1cc2ncc3c(c2cc1OCc1ccsc1)n(-c1c(F)cc(C#N)cc1F)c(=O)n3C 113414956 QUGHMXGNWHXGGL-UHFFFAOYSA-N 478.480 4.676 30 1 JJEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(C)CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32C)C1 255195983 APFQRQZNBLNKDL-HIBQTHBZSA-N 466.618 4.835 30 1 JJEF CC(C)(C)OC(=O)N1CCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2C1 587885166 YECAYUAJSAUDMM-UHFFFAOYSA-N 473.400 4.997 30 1 JJEF Nc1nn(Cc2ccc(Cl)cc2Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587885462 JOSRRCHAXTWYET-UHFFFAOYSA-N 482.198 4.838 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2ccc(I)cc12 587895638 ULNQVCDVJAJCTH-UHFFFAOYSA-N 495.147 4.857 30 1 JJEF O=C(NO)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 1857539045 KPFLRZGRVTYVNE-YMELWTMHSA-N 458.480 4.650 30 1 JJEF CC(=O)O[C@@H]1C(C)=CC[C@@H]2[C@H](C=C(C)C(=O)[C@]3(OC(=O)c4ccccc4)C[C@H](C)[C@@H](O)[C@H]13)C2(C)C 2356636967 CAVBUGMAOTUZCY-LDHBPPTHSA-N 480.601 4.668 30 1 JJEF C=C1CCC([C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)N(O)C=O)CC1 26743233 GZISYEQJJGPWOA-HHHXNRCGSA-N 494.613 4.859 30 1 JJEF CC1=C(C)[C@@]2(C#N)C(=O)N3C(=N[C@H](c4ccccc4)N[C@@H]3c3ccccc3)[C@@]2(C#N)[C@@H](c2ccccc2)N1 102964759 COHWZLUGAVGLBT-NGQLIIKVSA-N 498.590 4.886 30 1 JJEF Cc1nn(-c2ccc(/N=C/c3c(Cl)cccc3Cl)cc2F)c(=O)n1CCCn1ccnc1 103172338 QJBIGKMWEBECFK-UVHMKAGCSA-N 473.339 4.826 30 1 JJEF COc1cc2c(cc1OCc1ccccc1)CN(C(=O)C(F)(F)F)CCC21C=CC(=O)C=C1 139794166 GPKLUTXAAXOGFW-UHFFFAOYSA-N 457.448 4.502 30 1 JJEF Cc1cc(C)c(-c2nc3c([nH]2)CN(C)[C@@H](C)C3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150205403 CWYGEPPYEHVFBW-FQEVSTJZSA-N 467.617 4.961 30 1 JJEF CCn1c(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc2cc(C#N)ccc21 167962230 GWSRENOMIBUYJQ-UHFFFAOYSA-N 491.595 4.703 30 1 JJEF C=C1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1C/C(C)=C\CC[C@@](C)(OC(=O)CCC)[C@@H]2O1 238738979 GSURVJLXIJFBFS-BXRVMCGNSA-N 490.637 4.924 30 1 JJEF C#CCOc1ccc(Br)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587676226 DEFRNYWVTAHAHD-JEOXALJRSA-N 453.149 4.986 30 1 JJEF COC(=O)Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 587881406 WYOPKWBUSVJYIT-UHFFFAOYSA-N 496.390 4.998 30 1 JJEF COc1cccc2c3c(cnc12)CCN[C@]31/C(=C/c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21 963058525 PMZINOSBXTVJBQ-COHPBREESA-N 463.493 4.821 30 1 JJEF COc1cn([C@@H](CC(C)C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N 1772607139 PDLAMRDOLIUATC-QFIPXVFZSA-N 493.947 4.973 30 1 JJEF C[C@H](NC(=O)[C@H](C)C#N)c1ccc(CN2CCc3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772643950 JEXMFYFQZXSCAM-IEGUWTFLSA-N 453.533 4.616 30 1 JJEF C[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)C[C@@H]3O[C@]312 2356557075 YXXPBOWOTJYHAD-HPDOBEKRSA-N 484.589 4.674 30 1 JJEF CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@@H]2C3=C(CC[C@H]2CO)[C](N)NC=C3)c1 2356867999 HELPJLLQAIUSMO-DCFHFQCYSA-N 497.656 4.570 30 1 JJEF C/C(O)=N\c1cccc(-c2ccnc3c2C[C@@](C)(/C(O)=N/c2cccc(NS(C)(=O)=O)c2)O3)c1 61905157 WBXXEOXXABEGGR-DEOSSOPVSA-N 480.546 4.710 30 3 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C=CC(=O)[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 3978210 IYBDWVUOOFQLSF-QZSYFBHSSA-N 482.573 4.561 30 1 JJEF in-vitro Cc1c(OCC(F)(F)C(F)(F)C(F)(F)F)ccnc1C[S@@](=O)c1nc2cscc2[nH]1 27519614 CWKGGZFYHLURKH-PMERELPUSA-N 475.411 4.847 30 1 JJEF CC(=O)Oc1cc2ccc(=O)oc2cc1OC/C=C(\C)CC[C@@H]1O[C@@]1(C)CC[C@@H]1OC1(C)C 28103638 HWIOEAIITDCMDT-TZEVSIGMSA-N 456.535 4.939 30 1 JJEF N#Cc1ccc(Cn2cnnc2CN(Cc2ccc(F)cc2)C(=O)c2ccc3ccccc3n2)cc1 28564867 POQMRAAOGZQAAM-UHFFFAOYSA-N 476.515 4.728 30 1 JJEF CCOc1cc2c(cc1OC(C)=O)/C(=N/OC)CC[C@@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]21 58655328 BYJPANILEZPUCK-UDGONJOBSA-N 457.567 4.997 30 1 JJEF CCC(CC)C(=O)Nc1ccc(N2CCN([C@@H](C(=O)N(CC)CC)c3ccccc3)CC2)c(C#N)c1 72179735 IGHCWRBEVYPRSJ-HHHXNRCGSA-N 489.664 4.665 30 1 JJEF CCOC(=O)[C@H]([C@@H]1CCc2c(nc3c(oc4ccccc43)c2-c2cccc(OC)c2)C1)[N+](=O)[O-] 587362215 FERNZZLZWZEEEV-GYCJOSAFSA-N 460.486 4.970 30 1 JJEF CC(C)(C)OC(=O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ncccc21 587889157 SRHBKQWOKVOESX-UHFFFAOYSA-N 458.345 4.837 30 1 JJEF N#CC[C@]1(c2ccccc2Br)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963169192 FAVIHVFHNPQTJB-RDTXWAMCSA-N 473.676 4.877 30 1 JJEF CCOc1cc(Oc2ccccc2OCCn2ccc(O)nc2=O)c(C)c2cc(C#N)ccc12 1772621242 ZJSONMJOKSWDJV-UHFFFAOYSA-N 457.486 4.552 30 1 JJEF CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)n2)cc1 1857536717 JWHCLMFMTWUFGU-UHFFFAOYSA-N 490.564 4.630 30 1 JJEF CC(=O)Nc1ccc(C[C@@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1 28953827 SLHBMTBEWGNQIF-MUUNZHRXSA-N 494.657 4.855 30 1 JJEF COc1ccc(NC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)C[C@H]2c2ccccc2)cc1OC 40933955 GOISQWDXGVUEHP-DEOSSOPVSA-N 498.587 4.852 30 1 JJEF N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)c3ccccc3)CC[C@@H]2c2ccccc2)cc1 66124482 XIMYVZXVHODIBN-GDLZYMKVSA-N 475.596 4.892 30 1 JJEF O=S(=O)(/N=C(\O)Nc1cc(Cl)ccc1Cl)c1ccc(OCCCN2CCCCC2)cc1 84633973 LFSORDYEKVMQQN-UHFFFAOYSA-N 486.421 4.963 30 1 JJEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OCC)c1 103637073 LMEXVUXBJKJYKS-PAYQVUOSSA-N 494.382 4.941 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(Br)C(=O)c3ccccc32)N1 587682689 NCCVLKPHIQBSER-OVWNDWIMSA-N 451.133 4.841 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]([C@H]2CCCN(C(=O)C(F)(F)F)C2)(C(F)(F)F)N1 587708658 CWCVSPBQLHXMGB-RBIVETJNSA-N 491.245 4.681 30 1 JJEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3ccc(I)cc3)[C@H](C)[C@@H]21 1772606860 WIDZLEJKGJJVCL-SKRGFDASSA-N 480.342 4.761 30 1 JJEF CC[C@@H]1Oc2cc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc2N(CC)C1=O 1857642482 MXBRMCOSYXPAHD-VFNWGFHPSA-N 482.968 4.729 30 1 JJEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CC(=O)OC[C@H]1CC#CC=CC#CCC1 1857651181 JGSWONLDXYWFKC-SNNHHJHSSA-N 482.620 4.889 30 1 JJEF CCCCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(C)=O)o1 28877116 FYAWTLHQDSWEMV-UHFFFAOYSA-N 470.613 4.604 30 1 JJEF O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(F)cn1 103290304 FPKBQCCSBQRMJY-ZITBFLLYSA-O 468.593 4.538 30 1 JJEF N#Cc1ccc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)Nc3cn(C(N)=O)c4ccccc34)c2)cc1 148221760 ZMZIZKWOYYRLKW-VWLOTQADSA-N 492.539 4.742 30 1 JJEF Cc1cc(C)c(-c2nnc(C[C@H]3CCOC3)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150171611 GWGVABCYZQPBGQ-OAQYLSRUSA-N 469.589 4.559 30 1 JJEF Cc1cnc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(NC(C)C)nc1 150178823 FLPXCSIZHBYMQQ-UHFFFAOYSA-N 482.588 4.749 30 1 JJEF C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@]13[C@H]2[C@H]1[C@]2(C)[C@@H](CC4=C(C)C(=O)O[C@@]413)C(=C)[C@H]1C[C@H]12 169656568 JXUYVEOJJXPWBD-HYGRFSHISA-N 456.582 4.921 30 1 JJEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@@H]1O[C@@]1(C)CCC(=O)C(C)(C)C/C=C(/C)C2=O 238784676 NEEHELCLXLVTMR-PRPIYKFWSA-N 496.600 4.622 30 1 JJEF CCCCC(=O)O[C@]1(C(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C[C@H](CSC)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 253810859 ZXEZNSBAPZEXLR-KEXIXZKVSA-N 492.678 4.635 30 1 JJEF N#Cc1cc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2cc1C(F)(F)F 586959744 LZEUBHYPFLVYTH-HHHXNRCGSA-N 456.287 4.956 30 1 JJEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587086486 APMOKRXQXXFSMJ-UHFFFAOYSA-N 481.168 4.694 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2ccccc2)c(CO)c1 587881100 NGYYCRVBWIFVNF-UHFFFAOYSA-N 454.353 4.775 30 1 JJEF CCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1C#Cc1cc(Cl)ccc1OC 587915319 VGVOABGUCNMQGK-UHFFFAOYSA-N 461.889 4.725 30 1 JJEF C#CCOC1=C[C@]2(C=C3Oc4cc(N(C)C)ccc4N=C13)c1ccc(F)cc1C[C@H]1CCCN12 963105124 MSABFKVYVFYANB-PIKZIKFNSA-N 455.533 4.704 30 1 JJEF COc1cc([C@H]2c3cc4c(cc3CCN2c2ccc(C#N)cc2)OCCO4)cc(OC)c1OC 1857745512 NXRQAKBQNZZNDO-SANMLTNESA-N 458.514 4.507 30 1 JJEF C[C@@H]1C(=O)[C@]2(OC(=O)[C@H](C)[C@H]2C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12 2356802704 SPIGTURQZFHCFQ-GDAMBXLJSA-N 452.591 4.650 30 1 JJEF C=C(C1=CC(=O)C(C)(C)O1)[C@@H]1CC=C([C@@H]2CC[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)C(=O)[C@H](O)C[C@]32C)[C@H](O)O1 6019667 RGYVYGAQTJOSEN-OPSOQUJQSA-N 498.660 4.647 30 1 JJEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1C#Cc1ccc(C#N)cc1)c1ccc(C#N)cc1 13554080 WHPKJYJVLZBIAP-LJAQVGFWSA-N 453.505 4.741 30 1 JJEF CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cc6c(c5O[C@]431)C=CC(C)(C)O6)C2=O 95592701 YRQDRRMNQYXEQF-UXFNGFMCSA-N 462.542 4.939 30 1 JJEF CCCC1(CCC)CC(=O)C([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)=C(O)O1 101273679 JCVCIRVPONCYLK-JOCHJYFZSA-N 487.622 4.813 30 1 JJEF C[C@]1([C@H](C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544636 FLFBEDFINDYAHM-WSCWJOSJSA-N 482.414 4.910 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Sc2ncccc2C(=O)O)cc1 587896321 KUQHOZFAANTVAK-UHFFFAOYSA-N 471.365 4.948 30 1 JJEF CCOC(=O)c1cc2cc(Br)cc(C#Cc3cc(Cl)ccc3OC)c2[nH]c1=O 587911242 BGCIJUSGCXAREQ-UHFFFAOYSA-N 460.711 4.529 30 1 JJEF N#Cc1cccc([C@@]2([C@@H]3CCC[C@H]3C(=O)O)NC3(CC3)Cc3ccc(Br)cc32)c1 961750155 OWJVMVVBQKFBLP-REHUZNOOSA-N 451.364 4.744 30 1 JJEF N#Cc1cccc([C@]2(CCc3cc(F)cc(Cl)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962919684 KLUDMOBSTAZCNX-DHLKQENFSA-N 452.888 4.965 30 1 JJEF C[C@H](CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857578634 XYMGWVKYBYWRFQ-LLVKDONJSA-N 464.387 4.644 30 1 JJEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C(=O)O)C(C)C 2356432566 FRDLOFYYRQGQSK-AYFZRXQNSA-N 462.671 4.641 30 1 JJEF N/C(=N/c1ccnc2cc(Cl)ccc12)NCCC[C@H](Nc1ccnc2cc(Cl)ccc12)C(=O)O 27724414 JQSSJZBPIMPNDL-FQEVSTJZSA-N 497.386 4.971 30 1 JJEF C=CCOC(=O)NCCSc1nc2ccc(NC(=O)Cc3nc(C)sc3C)cc2s1 35223626 WRFBENVKLUDGLR-UHFFFAOYSA-N 462.622 4.555 30 1 JJEF Cc1cccc(C#N)c1OC(C)(C)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242237 QIRFHKDNAAHHQN-FMMFKXPZSA-N 450.535 4.961 30 1 JJEF COc1cc(/C=C2\N/C(=N\CC3CC3)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 58590715 KVCWAGMVKMTMTD-OMMIQNFISA-N 473.552 4.628 30 1 JJEF CCOC(=O)c1cn(C2CC2)c2cc(N3CCC4=C(C3)/C(=N/OC)[C@H](C)CS4)c(F)cc2c1=O 66111506 QCGXEHCPMKBZIG-UKWFWIHTSA-N 485.581 4.502 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(O)c1 82231112 WFUYPWVFHODYLF-ZLCIOSAWSA-N 483.561 4.730 30 1 JJEF C=CCN1[C@H]2CC[C@H]1[C@H]1CC[C@H]2N1[C@@H](c1ccc(C(=O)N2CCCC2)cc1)c1cccc(OC)c1 103149564 YNPLFXPIWWGAGS-NGMHNTOLSA-N 471.645 4.886 30 1 JJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br 103867530 VEEAGRWHFDYIOY-PMIVHWTLSA-N 450.329 4.838 30 1 JJEF CC1=C(O)C(=O)C=C2C1=CC(=O)[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C 238763202 MTMIHLVKASFQPN-GTUHBSFISA-N 452.591 4.652 30 1 JJEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O 621441649 WPOQNAVJBVTHGP-HRESZPHPSA-N 479.529 4.508 30 1 JJEF C=CCOc1ccc2c(c1)[C@@]1(CC2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963147346 WVRSSJFQCNCUJY-LJAQVGFWSA-N 470.569 4.739 30 1 JJEF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194510 NAQPTGBFFDBNTB-VWNXMTODSA-N 452.480 4.882 30 1 JJEF CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 1772632923 SPZYKVPDNKZFOP-ITAYUUBKSA-N 450.579 4.590 30 1 JJEF CC(=O)CC[C@@]1(C)C(=O)C=CC2=C1C=C[C@]1(C)[C@@H]3CC[C@]21O[C@@]1(OC(C)(C)[C@@H](C)[C@H]1O)[C@H]3C 34575392 JVIAZBVHYUCQQG-NAKLDNGTSA-N 454.607 4.691 30 1 JJEF CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCCC2)nc1 68247457 XXINMNKOCABUPR-UHFFFAOYSA-N 474.533 4.978 30 1 JJEF CC1=C[C@@H](C[C@@H](C)[C@H]2CC[C@@]3(C)C4=C(C(=O)C[C@]23C)[C@@]2(C)C(=O)C[C@@H](O)C(C)(C)[C@@H]2CC4=O)OC1=O 255287345 ZMVIZCUVIDSYNR-PNQHRLASSA-N 496.644 4.532 30 1 JJEF N#Cc1cc(Br)c2nc(-c3cc(Br)cn(Cc4ccccc4)c3=O)[nH]c2c1 587006473 LBMCHSYQQPHDPX-UHFFFAOYSA-N 484.151 4.837 30 1 JJEF CCOC(=O)C(=O)C[C@]1(c2ccccc2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963187210 IAKRQDDFBFKZKG-WNJJXGMVSA-N 452.554 4.884 30 1 JJEF CC[C@@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12 1911585473 PWULEVRIMGHKCO-XMMPIXPASA-N 499.565 4.774 30 1 JJEF CC1=CC(=O)[C@H](OC(=O)c2ccoc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@H]3C[C@@]12OC3(C)C 2356349971 RMIVOYJOVNKIJQ-VJFITXFCSA-N 464.514 4.524 30 1 JJEF COCCN1C(=O)c2ccccc2[C@H](/C(O)=N/Cc2ccc3c(c2)OCO3)[C@@H]1c1c[nH]c2ccccc12 9602892 JUSBLMBDSVBKNG-SVBPBHIXSA-N 497.551 4.980 30 1 JJEF CC(=O)O[C@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 13783818 IVHWWYNBMIROCV-HOARKPMVSA-N 486.605 4.577 30 1 JJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 82231274 ACXRWPXTZXAFFW-VRIWMYKFSA-N 461.555 4.575 30 1 JJEF C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(Cl)cc23)CCN1c1ccc(C#N)cn1 98208367 XUZUIICAPXZZDU-GOSISDBHSA-N 454.965 4.856 30 1 JJEF in-vitro Cc1ccccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1C[C@@H]1CCCN(C(C)C)C1 169323238 HCSXSWRMEADLCJ-JOCHJYFZSA-N 466.589 4.550 30 1 JJEF C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCCC)c4O[C@@H]2C(=O)CC[C@@]3(O)[C@H]1C5 504318799 MZAYMHMGOUESCQ-JGZPXTCXSA-N 481.633 4.642 30 1 JJEF biogenic C=CCN1C(=O)S[C@H](Cc2nc3cc(OCCCCC)c(Br)cc3[nH]2)C1=O 587038676 KSPVCQWLZRNFBA-MRXNPFEDSA-N 452.374 4.687 30 1 JJEF 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104113718 OMXUBNRCMDWOKC-CLGSOKDXSA-N 479.529 4.506 30 1 JJEF C[C@@]1(C(=O)N(CC#N)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12 149195356 DAIZIRSKYHMHLL-DEOSSOPVSA-N 451.979 4.641 30 1 JJEF N#Cc1cc(Br)c2[nH]c(Cc3csc(NC(=O)Nc4ccccc4)n3)nc2c1 587019137 IDAIZPWYTXFNAY-UHFFFAOYSA-N 453.325 4.888 30 1 JJEF CC(C)NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 587888628 OWJUQERDSCYAAD-UHFFFAOYSA-N 453.369 4.995 30 1 JJEF CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21 653751720 NYUZAHPHSBKPPK-UHFFFAOYSA-N 464.451 4.660 30 1 JJEF COc1ccc(NN=C(C(C)=O)[C@]2(C)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962636901 JIUBJGAEBLWHIP-SVEHJYQDSA-N 468.601 4.714 30 1 JJEF COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3c(F)cccc3F)cc2)cc1OC 1857652826 MDYLOLPSQLFUCF-VAWYXSNFSA-N 453.441 4.896 30 1 JJEF COc1ccc(C[C@@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1 28953753 SORRVACNJJPKKG-HHHXNRCGSA-N 467.631 4.906 30 1 JJEF 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483.587 4.682 30 1 JJEF C=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/c3csc(C)n3)C/C=C/[C@@H](O)C1)O2 101379896 VQPCZEVLFMMCST-VSYBBXJPSA-N 485.646 4.835 30 1 JJEF CC(=O)O[C@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@]12C 255244034 NEYCGDYQBQONFC-XHCLOUEUSA-N 466.574 4.629 30 1 JJEF Cc1cc(C)c2c(c1)[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1cc(C#N)c(N)nc1O2 587746671 NQXKPGKJDFZHCD-RKNYENMMSA-N 479.353 4.986 30 1 JJEF CC1=C(SCCO)C(=O)c2ccccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587842366 FGDPBIDLQIVLQI-YTEVENLXSA-N 462.384 4.562 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1 587884360 JXTVTUPASFRLPK-UHFFFAOYSA-N 467.308 4.843 30 1 JJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3[C@H](O)[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C(=O)O 2356565895 OVRATKCWDGNQGC-IZHXOWNMSA-N 458.639 4.722 30 1 JJEF CC(=O)O[C@@H]1[C@H](C)C[C@]2(OC(=O)c3ccccc3)C(=O)C(C)=C[C@@H]3[C@H](CC=C(C)[C@@H](O)[C@H]12)C3(C)C 2356697718 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C#CCN(Cc1ccc(O)c2ncccc12)[C@H](C#N)CCC1CCN(Cc2ccccc2)CC1 143825323 ATRSFRGWPPYVGZ-SANMLTNESA-N 452.602 4.960 30 1 JJEF COc1cc2c3c(c1)O[C@@]1(C[C@]4(C)C(=O)CC[C@@H]4[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]41)[C@@H](C2)C3=O 587446897 HRFHILFUPCFBRT-FINMSNTDSA-N 460.570 4.892 30 1 JJEF O=S(=O)(C[C@]1(c2ccc(OC(F)(F)F)cc2)c2ccc(F)cc2C[C@H]2CCCN21)C(F)(F)F 963104980 MKUBTYIPYUMFQC-APWZRJJASA-N 497.432 4.923 30 1 JJEF CC1(C)CC(O)=C/C(=N/N=C2/c3cc(Br)ccc3-n3c2nc2ccccc2c3=O)C1 1772608441 VKBZIJAPZRYOTR-PQJWYKFASA-N 463.335 4.917 30 1 JJEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccc(C(=O)O)cc3)n2)cc1 1857555993 DQACTGPZWTYTLG-UHFFFAOYSA-N 450.539 4.589 30 1 JJEF CNC(=O)[C@@H](c1ccccc1)[n+]1ccc2cc(OC)c(O)cc2c1CCc1ccc(C(F)(F)F)cc1 1857582717 PJRKWSWZVRTUDQ-AREMUKBSSA-O 495.521 4.981 30 1 JJEF CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356397061 FNQKKPWLDFTWMB-ZPNWUMKXSA-N 482.621 4.551 30 1 JJEF 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472.589 4.630 30 1 JJEF Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(N2CCOCC2)nc1 40898714 HYBYDZJVHZYWKB-UHFFFAOYSA-N 483.572 4.532 30 1 JJEF CC(C)(C)OC(=O)COc1ccc(CC2=C(C3=CN[C@H]4C=CC=C[C@H]34)c3ccccc3C(=O)C2=O)cc1 72190068 FUPVNXIRQSPKMZ-RLWLMLJZSA-N 495.575 4.767 30 1 JJEF in-vivo CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@]12O[C@H]1[C@@H](OC(C)=O)CCC2=O)OC 137303794 UADSYHULFVDMCJ-HFNSIDMNSA-N 498.060 4.760 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C 253978810 IVHWWYNBMIROCV-WVHMFCSSSA-N 486.605 4.577 30 1 JJEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC[C@H](C)OC(C)=O)[C@@H]2C 2356830351 JHCPVFZPASTLDV-OXMNSADSSA-N 472.622 4.877 30 1 JJEF COc1cc2ncnc(NCc3ccc(Cl)c(F)c3)c2cc1OCCCCCCC(=O)NO 45356765 NEZCKIVFZVYNMQ-UHFFFAOYSA-N 476.936 4.878 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2cccn2)cc1C(F)(F)F 95582483 SIFWNZADRUWWGN-UHFFFAOYSA-N 491.476 4.812 30 1 JJEF 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@@H](C)[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O 101219493 UMSYQURYUZUJHN-ABUQEKRJSA-N 486.649 4.714 30 1 JJEF C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1C(=O)/C(=C/c2ccc(F)cc2F)N=C1c1ccc(F)cc1 103207149 WSHADJXJYMKGQE-WQKDKYNYSA-N 474.442 4.633 30 1 JJEF C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255221306 JLRAYHCAOGVUDU-AFWOLUQWSA-N 488.709 4.859 30 1 JJEF CC1=NOC(=O)/C1=C/c1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)n(C)c2ccc(F)cc12 474609671 SHFQHYZBSNUGND-XNTDXEJSSA-N 461.371 4.784 30 1 JJEF CCOC(=O)c1nc2ccc(C(F)(F)F)cn2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891715 MCYNFEISSBTRED-UHFFFAOYSA-N 498.288 4.547 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(=O)n(Cc2ccc(Cl)cc2Cl)c1 587913095 WSPPXSDYJSSHNG-UHFFFAOYSA-N 462.716 4.963 30 1 JJEF Cc1cc2c(cc1F)[C@](c1cc(B3OC(C)(C)C(C)(C)O3)ccc1N)(c1ccccc1F)NCC2 962092861 NTOIITSWBUVDCB-NDEPHWFRSA-N 476.376 4.592 30 1 JJEF 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30 1 JJEF C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCNS(=O)(=O)c1ccc(C)cc1 169346923 KRIMZADXPANATH-VXKWHMMOSA-N 461.425 4.898 30 1 JJEF Cc1ccc2c(c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c1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N3CCc4c([nH]c5ccccc45)C3)C[C@H]1C)C2=O 2356759437 PVCBVHAGFYZEEA-LOKFHWFJSA-N 492.959 4.704 30 1 JJEF COc1ccc(Cl)cc1/N=C(\O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F 3031112 WGNSFONCYWGTIU-UHFFFAOYSA-N 460.914 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NZMDBQJJSHBDJL-UHFFFAOYSA-N 494.676 4.610 30 1 JJEF CCC[C@@H](c1nc2nc(C#N)c(C#N)nc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200097 XRAFIELAFYZCGS-QHCPKHFHSA-N 477.528 4.818 30 1 JJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1I 587894857 DRIWEQYNNMKQCY-UHFFFAOYSA-N 472.153 4.925 30 1 JJEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=C[C@H](CC)OC(=O)C=CCCC)CC[C@H]2[C@@H](O)C1=O 2356608984 YFGSWWXXMFQZNU-IJDMERAZSA-N 460.611 4.711 30 1 JJEF CCCCCC[C@H](C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 28460109 BNBZNLVDUXYSIT-IBGZPJMESA-N 468.579 4.929 30 1 JJEF CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccc(C#N)cc3)C2)cc1 28953789 DKLKCPBMPXJGIT-MHZLTWQESA-N 462.615 4.769 30 1 JJEF COc1ccc(/C=N/n2cnc3c4cc(F)ccc4nc-3c2O)cc1CSc1ccccn1 101589287 SVHUTWCTTRYEBG-KVSWJAHQSA-N 459.506 4.959 30 1 JJEF N#CC1CCN(C(=O)N2C[C@@H](NC(=O)C3CCCC3)C[C@@H](c3ccc(C(F)(F)F)cc3)C2)CC1 114338500 HVVUGRVDSBLVCK-IRLDBZIGSA-N 476.543 4.525 30 1 JJEF CC(C)[C@@H](OCc1ccccc1)[C@@H](C)/C=N/O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1 169357241 DBEDSIZKWMXGQI-GCWLCZQESA-N 464.610 4.995 30 1 JJEF C#Cc1cccc(Nc2ncnc3cc(OCCCCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1 299821103 JXNSKQIOTGMCHY-UHFFFAOYSA-N 472.505 4.717 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C(Br)C(=O)O[C@@H]1c1ccccc1 587890982 HWIGQMIWEHPDIN-HXUWFJFHSA-N 479.157 4.603 30 1 JJEF COc1ccc2c(c1OC)[C@@]1(CCC3=CC(=O)CC[C@@]31C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963804927 BXPAWRZUBRYCBV-XZWHSSHBSA-N 498.579 4.737 30 1 JJEF CC(C)Nc1cc(-n2ccc3cc(C#N)ccc32)ncc1C(=O)N[C@H]1CC[C@H](C(C)(C)O)CC1 1772621280 WDFVZBREYLERRN-MEMLXQNLSA-N 459.594 4.777 30 1 JJEF C[C@@H]1C(=O)O[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@H](C)C2=O)[C@@H]1C 2356802705 SPIGTURQZFHCFQ-NJTVJZSXSA-N 452.591 4.650 30 1 JJEF Cn1cc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)c2ccccc21 4238397 FUUYZINZISLCQQ-UHFFFAOYSA-N 456.893 4.705 30 1 JJEF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO 95874344 AEVUVJJCSFLZEG-ULNSLHSMSA-N 483.587 4.682 30 1 JJEF C=CCn1c(=O)c([C@H]2C3=C(CCCC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2ccccc21 98082723 REHBTEONZBUCCG-QHCPKHFHSA-N 463.489 4.642 30 1 JJEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 104071466 KHADZPVNUGAKRO-DTBMRADHSA-N 450.329 4.925 30 1 JJEF CNC(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1 169721306 BLELPIAFNPVVPX-DJDJECJDSA-N 466.585 4.889 30 1 JJEF C=CC[C@@H]1c2ccc(F)cc2CC[C@H]1NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 299847877 VYJLFWQNAXRRCH-DOOQXGAZSA-N 484.637 4.701 30 1 JJEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Br)c(F)c(F)c2[nH]1 587089258 NNAJKZBYFAJXPR-UHFFFAOYSA-N 477.052 4.686 30 1 JJEF C=C1[C@@]2(C)CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H](CC(=O)OC)[C@H]12 2356612177 WEPYJXOMBJYAIB-QAFZERHXSA-N 470.562 4.562 30 1 JJEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5C5=CCCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356642701 RRKMTTQICCWOES-VBKCGXFGSA-N 454.607 4.525 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]23[C@@H](O)O[C@@H](CCC(C)C)[C@@](C)(O)[C@H]13 2356806699 VWGIEEDSRUGOLL-FHUXGQEASA-N 488.665 4.561 30 1 JJEF COc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@](N)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1 3820261 MWUKOHOBDTWNMQ-MHZLTWQESA-N 479.496 4.872 30 1 JJEF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCC#N 4213984 OROGYDPARKFGSV-VQTJNVASSA-N 466.376 4.510 30 1 JJEF CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C#N)c2)C1 40975933 ONKKEMDBPZGQOS-IUAQSZDVSA-N 498.712 4.543 30 1 JJEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1ccc(I)cc1 103203004 XGDMBRRQKGSEFG-SJZQNLTHSA-N 480.342 4.761 30 1 JJEF CC(C)CNc1nc(C#Cc2ccc(F)cc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 199118250 VMNSEWPXOHTQCO-UHFFFAOYSA-N 467.548 4.895 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCc3ccccc32)cc1 587883918 DMPRSGOFVJSNIU-UHFFFAOYSA-N 463.364 4.907 30 1 JJEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(C)c1ccc(OC[C@@H]2CO2)cc1 961775208 IWIJLZPDFBNFHQ-JIPXPUAJSA-N 450.579 4.879 30 1 JJEF Cn1cccc1CN1CCc2sccc2[C@]1(C)c1c(N)c(C#N)cn1-c1ccc([N+](=O)[O-])cc1 962398144 MDBJTRWKQDXCGQ-RUZDIDTESA-N 472.574 4.561 30 1 JJEF CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@H]2c3cc[nH]c(=N)c3CC[C@H]2CO)c1 2356345658 WZAJMVHWZWIFTH-CCLHPLFOSA-N 496.648 4.716 30 1 JJEF C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 2356728858 WCLWCQITMZPHAW-VLQIUNTMSA-N 484.677 4.990 30 1 JJEF CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(/N=C(\N)Nc3ccccc3)n2)ccc1O 28256154 FJVWCTZPYLRAHD-UHFFFAOYSA-N 473.503 4.845 30 1 JJEF Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2c[nH]c3ccccc23)[C@H](c2ccccc2)C1 29128889 FZKYRLUFPKMCIV-MHZLTWQESA-N 476.584 4.854 30 1 JJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#C[C@H]2O[C@H]2C(C)(C)O)C[C@@H](O)C[C@@H]1O 38791791 JZEVIVBNTLIMOV-BAQXXTITSA-N 454.651 4.695 30 1 JJEF C/C1=C\[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)/C=C/c3ccccc3)C1=O)C2(C)C 103559699 OMBNGHNNZSKBRK-IVLHHNAZSA-N 464.602 4.738 30 1 JJEF biogenic,in-vitro C=C(CCCC(C)=O)[C@H]1[C@H](CC(=O)OCCCC)C([C@@H](O)CC=C(C)C)=CO[C@@H]1OC(C)=O 165697022 QLRGWYISUDQKMJ-PLKPRKFZSA-N 464.599 4.788 30 1 JJEF COc1cc(OCc2csc(N(C)CCC#N)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 205708169 RHAGKGYWNRLLIG-UHFFFAOYSA-N 496.574 4.607 30 1 JJEF N#Cc1cc(Cl)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963420551 WRTSVUABFFKQIG-LADGPHEKSA-N 455.901 4.934 30 1 JJEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1CC[C@H](CCNC(=N)N)[C@H](COC)C2 2356365490 MUXIOVQWJNISGL-IRLDBZIGSA-N 499.696 4.812 30 1 JJEF C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c(C(=O)C(O)=Cc2ccc(O)cc2O)c1O 2356616421 WIZTTYONBFRXCA-OAHLLOKOSA-N 472.534 4.585 30 1 JJEF COc1ccc(-n2nc(C#C[C@@H](C)N(O)C(=O)c3cccnc3)cc2-c2ccc(C)cc2)cc1 28101554 CUUSTGBVBGDOHQ-HXUWFJFHSA-N 452.514 4.523 30 1 JJEF CCCCCCCOc1ccc(/C=C/C(=O)Nc2cccc3c2O[C@@H](c2nnn[nH]2)CO3)cc1 38142579 MBLVXQPJYCMRNA-OWSFEGEDSA-N 463.538 4.713 30 1 JJEF O=C(/C=C/c1cc[n+](Cc2ccccc2F)cc1)c1cc2cc(Br)ccc2oc1=O 95561696 QORNFJYUWRABGN-FNORWQNLSA-N 465.298 4.927 30 1 JJEF O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO 95873718 JPEXCUQWYOSJCT-SSBOKUKZSA-N 483.587 4.682 30 1 JJEF C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccc(C#N)nc2)C[C@@H]1c1ccc(Cl)cc1 96170453 AHSXMAQCWOVQLS-ZJSXRUAMSA-N 467.356 4.980 30 1 JJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(O)cc1Br 104093107 AKWGCDQLNWGSIK-VJWQYWRGSA-N 456.292 4.745 30 1 JJEF C#CCn1c(=O)c(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc2cc(Cl)ccc21 473083488 OFNQUHRXJBYUHE-HOIRTMKVSA-N 461.901 4.740 30 1 JJEF C#CCN(Cc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)OCC1c2ccccc2-c2ccccc21 587193793 QOYDQLIWBMQJCK-UHFFFAOYSA-N 465.509 4.718 30 1 JJEF C#CCOc1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587537670 AFNISDLBKBAZJJ-REWPJTCUSA-N 451.272 4.870 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2c(S)nnc2-c2ccccn2)cc1 587895195 BLPXQFHQFOUKDL-UHFFFAOYSA-N 494.407 4.635 30 1 JJEF CC(C)(C)[C@@]1(C=O)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962578127 XMADENMSMIXIJU-VAVYLYDRSA-N 484.552 4.782 30 1 JJEF CSc1ccc(N/C=C2\C(=O)CC(C)(C)C[C@@]23N[C@H](C(=O)O)Cc2ccc(O)c(C)c23)cc1 963552207 OSTCEQGGSGWHQN-BZBVOPQPSA-N 466.603 4.602 30 1 JJEF CCCCCCCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 1857765051 BVNYXFNXMVQSNK-RRDPVRBASA-N 458.639 4.754 30 1 JJEF CCCCCCC=CCCCC(=O)N(CCCCCNC(=N)N)CCCNC(=O)C=C(C)C 2356670852 FIRNSKBCXJVXEU-UHFFFAOYSA-N 463.711 4.638 30 1 JJEF C=CC=CCC(=O)N1CC[C@]23c4ccccc4N[C@@H]4Nc5cccc6c5[C@]42CCN([C@@H]6[C@H]2OC2(C)C)[C@@H]13 2356813811 BUSZTTGPPRHCRZ-MXWGKNLMSA-N 494.639 4.668 30 1 JJEF COc1ccc(C(=O)/C(Cc2cccc(OC)c2)=C(\C(=O)O)c2ccc3nsnc3c2)cc1 29475757 NYLPOSGITCOOBC-ATJXCDBQSA-N 460.511 4.672 30 1 JJEF CCN(CC)CCC[C@@H](C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1ccccc1Cl 40563789 KZHZOQHFZWDJBS-GOSISDBHSA-N 461.025 4.819 30 1 JJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 82230785 CQKRMCWBVRPFMB-JDEZJVPRSA-N 486.634 4.502 30 1 JJEF CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@]34C[C@](C)(C(=O)O3)[C@@H](O)C[C@]4(C)CC[C@@]21C 100783349 PTBIPWZVPOYGSK-PTPQTHSLSA-N 484.677 4.978 30 1 JJEF endogenous,in-man C/C(=N\n1c(/N=C/c2ccccc2)c(C#N)c(-c2ccccc2O)c(C#N)c1=O)c1nc2ccccc2[nH]1 103217710 KMWGBCIZRBJIBQ-KZUJHUBCSA-N 497.518 4.863 30 1 JJEF CCc1cc(C)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2c([nH]1)CN(C(C)=O)CC2 150280454 ATVSNQSBQVWDNK-UHFFFAOYSA-N 495.627 4.744 30 1 JJEF N#Cc1cc(Br)c2[nH]c(CCC[S@](=O)c3ccc(Br)cc3)nc2c1 586960295 OEMHGINOTOGOGR-DEOSSOPVSA-N 467.186 4.700 30 1 JJEF CC(C)(C)OC(=O)N1CC[C@@H]1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350563 ZWXISJQNQBAPTB-DNRQZRRGSA-N 452.482 4.552 30 1 JJEF CCOc1c(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C=O 587877972 WOIYWNLIELPDSV-UHFFFAOYSA-N 469.162 4.678 30 1 JJEF C[C@]12C=CC(=NOCC(=O)NCCc3ccc(O)cc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 2356510611 FOAOFOHWDMBDQV-JJDJSUDMSA-N 492.660 4.913 30 1 JJEF COc1ccc(Oc2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1 4238844 PZOGYHKCTRLYBU-UHFFFAOYSA-N 491.507 4.583 30 1 JJEF aggregator C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)c2ccc(OC)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 34108733 RUQKGZDUIMYAIL-CZJOGIJPSA-N 497.632 4.925 30 1 JJEF COc1c(O)ccc2c1C#CCc1cc(cc(OC3CCCCC3)c1O)CC[C@@H](O)CC(=O)CC2 85626685 IPXGOHFZMPJCOF-JOCHJYFZSA-N 478.585 4.611 30 1 JJEF biogenic,in-vitro COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5ccccc5F)C[C@@H]34)cc2)cc1 95874867 XNVMCKCATCPVJZ-YPKYBTACSA-N 484.615 4.659 30 1 JJEF N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Nc5ccc(F)cc5)CCCCN4[C@H]3CO)cc2)cc1 95875576 CJXLQMIVPHJLDO-OZNIXHKMSA-N 484.575 4.821 30 1 JJEF Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3OC(F)F)cc2)no1 96176665 CNMVBDNIIFJNAP-IBGZPJMESA-N 469.444 4.772 30 1 JJEF COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[C@@H]3CCCC[C@@H]32)c1 169295541 NJBSBXHNSVJABI-HOKHCIIBSA-N 469.589 4.721 30 1 JJEF N#Cc1nc(-c2ccc(OCCC3CCNCC3)c(C(F)(F)F)c2)c2ccn([C@H]3CCOC3)c2n1 1772602202 OJSCDJGKTXSBFL-SFHVURJKSA-N 485.510 4.719 30 1 JJEF N=c1nc(C2CC2)c(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)cc2O)c[nH]1 1857586384 RTDUHCBEYYZOCY-WSVATBPTSA-N 497.374 4.538 30 1 JJEF COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CCCCC1 13816710 JLSPHXBIJPNTHG-AREMUKBSSA-N 483.586 4.501 30 3 JJEF CN([C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C(C)(C)C1CC1 222981019 AMJRFRRUIKWNEJ-JJXUHFIVSA-N 455.006 4.733 30 1 JJEF N#Cc1nc2nc([C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c2nc1C#N 587222910 LIGVMRAAOPPKPN-RUZDIDTESA-N 497.518 4.724 30 1 JJEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)c(OC)c2F)N1 962951653 UKSCSBREMWZMGL-NYHFZMIOSA-N 450.363 4.629 30 1 JJEF Cc1ccc(S(=O)(=O)N=C2SC(=Nc3ccc([N+](=O)[O-])cc3)N2c2ccccc2)cc1 2356854030 IHEFZXSFIQBAIA-UHFFFAOYSA-N 452.517 4.889 30 1 JJEF CCCCCCC[C@@H](O)CCCCC[C@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1C 44405062 QWFMMZFSRPWZQB-WUFINQPMSA-N 496.825 4.903 30 1 JJEF biogenic CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1ccc(Br)cc1Br 49783697 OCWYIVQFLTUWKS-IBGZPJMESA-N 477.152 4.978 30 1 JJEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2csc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)c1 82061680 ZQJSFRLFZLKOBF-OAQYLSRUSA-N 497.665 4.637 30 1 JJEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CCc2c(ccc(F)c2F)C1 141031679 KQDPKNUNVTZZFR-RRPNLBNLSA-N 456.496 4.579 30 1 JJEF CCN(CC)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587880113 DIDBLCDZKIILDM-UHFFFAOYSA-N 451.781 4.839 30 1 JJEF O=c1c2ccccc2nc2n1-c1ccc(Br)cc1/C2=N/N=C1/C=C(O)c2ccccc21 1772615197 BZIBLVDGTTXCET-FVYDDFRYSA-N 469.298 4.616 30 1 JJEF CCOc1cc2[nH]cc(C#N)c(=Nc3ccc(Cl)c(F)c3)c2cc1NC(=O)/C=C/CN(C)C 1857613584 QZPMWLDKXQPVRC-AATRIKPKSA-N 467.932 4.519 30 1 JJEF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356321583 CPAHFHBGZYWRRO-VNZUVUKESA-N 469.626 4.807 30 1 JJEF C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356375541 GTTLHEUNQVDIBB-TYAVMVRRSA-N 488.665 4.535 30 1 JJEF CCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 34799678 BBBNQDNNKDVNPO-UHFFFAOYSA-N 497.640 4.532 30 1 JJEF Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N(C)CCN(C)C)cc23)ccc2[nH]ccc12 40404089 RLJSCSODGXVAEX-VMPITWQZSA-N 458.591 4.735 30 1 JJEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1cc(C(=O)NC2CC2)ccn1 98185396 IOEQSAWCQKRFIH-UHFFFAOYSA-N 479.584 4.917 30 1 JJEF C/C(Br)=C\[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C#CC(=O)O1 103241746 NJJGFWGOWNSDLM-RLGXHKCQSA-N 480.424 4.894 30 1 JJEF Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@@]5(c5ccc(C#N)cc5)C4)n3C)cccc2n1 113696247 CLLQEXUCEWAACY-DWACAAAGSA-N 480.641 4.966 30 1 JJEF CCCCCCC(=O)O[C@H]1C[C@]2(CCC3(C=CC(=O)C=C3)O2)O[C@]2(CCC3(C=CC(=O)C=C3)O2)C1 299807423 FMTRESOBDJZRGR-RJGMZTCQSA-N 482.573 4.560 30 1 JJEF Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccccc4C#N)CC3)nc3ncnn23)c(C)c1 299860861 HJNSUNKOTFOWKN-UHFFFAOYSA-N 467.577 4.790 30 1 JJEF COc1ccc(-c2nc(S)[nH]c(=Nc3ccc(-c4nc5cc(C(=O)O)ccc5[nH]4)cc3)c2C#N)cc1 1857748204 GETOMXGKRJUKIH-UHFFFAOYSA-N 494.536 4.720 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccccn1 2356744873 NSEAYFHZZQUXNV-WHCGHMKZSA-N 478.633 4.922 30 1 JJEF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(Cl)cc1 29127459 SBHUKVIQBNLYPV-MRHNGCOYSA-N 499.954 4.874 30 1 JJEF COc1ccc(-c2cc([N+](=O)[O-])cc3cc([C@@](O)(c4ccc(C#N)cc4)c4cncn4C)oc23)cc1 40836685 ZDVIZIAAVKFZQO-HHHXNRCGSA-N 480.480 4.906 30 1 JJEF C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N\OCc2ccccc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 96903740 SOTKCMFUVJQYGH-QYAGIZTCSA-N 469.921 4.695 30 1 JJEF CCC[C@H]1C(=O)c2[nH]c(-c3ccc(OC/C(O)=N\C4CC(C)(C)N([O])C(C)(C)C4)cc3)nc2N=C1O 101485420 GPEFJUIYWKPKIL-SFHVURJKSA-N 496.588 4.980 30 1 JJEF C[C@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1cc(Cl)sc1/C=N\c1nccs1 103298594 DDGXDYSDRCEIDV-SDMDJCRESA-N 487.415 4.798 30 1 JJEF CCc1cc(Cl)c(-c2nnc(CCOC)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150226479 QTHQRYVDMXQZMP-UHFFFAOYSA-N 477.996 4.768 30 1 JJEF N#Cc1cc(Br)c2[nH]c([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc2c1 586962772 ZDYHWGNKHSYKOO-XPGWFJOJSA-N 485.407 4.892 30 1 JJEF CCCc1c(O)ccc2c1O[C@@](c1cc(C#N)c(=O)n(C(C)C)c1)(c1ccccc1O)CC2=O 587488600 QPHHROIUUUIBIE-MHZLTWQESA-N 458.514 4.574 30 1 JJEF C#CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1I 587570250 NWLLILZZRFPCTK-NZQKXSOJSA-N 498.272 4.712 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587760859 MJNWQVRETHPGNB-RQVMVGKASA-N 466.395 4.878 30 1 JJEF Cc1csc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)n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c2c(C)nn(-c3ccc(Cl)cc3)c2NC(=O)[C@H]1C#N 82053275 OWPOUMUDWNLMLE-KDOFPFPSSA-N 490.806 4.950 30 1 JJEF COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccccc5)C[C@H]34)cc2)cc1 95569897 JOGSQULAYHUMTL-IDZRBWSNSA-N 495.623 4.552 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl 587919153 HQJNLDNVQYSFEH-UHFFFAOYSA-N 457.338 4.989 30 1 JJEF CC1=CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(C)C4=C(CC[C@]23C)[C@@H]2O[C@]23C=CC(=O)OC(C)(C)[C@@H]3CC4)OC1=O 2356758856 MDDFQCOHRNRWDJ-OYNCEAAWSA-N 496.644 4.951 30 1 JJEF CC(C)CC1=C(O[C@@]2(CC(C)C)C(=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O 66066042 QYDYSRCPCQQVAR-MUUNZHRXSA-N 458.510 4.816 30 1 JJEF COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3Cl)cc12 95576538 NZTWLIQBPCBUEI-UHFFFAOYSA-N 488.935 4.926 30 1 JJEF CCCC1(CCC)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1 100887734 PXPNGWLVOBFUMC-IBGZPJMESA-N 475.611 4.813 30 1 JJEF COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 143750192 OKFJUGUFRGONOL-VWLOTQADSA-N 480.520 4.776 30 1 JJEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12CCC[C@H](Cc1ccccc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c1ccc(-c2c(C#N)c3ccc(OCC(F)F)cc3n2C2CCC2)nc1 96907049 VBCDUPYAUBESFC-UHFFFAOYSA-N 474.533 4.631 30 1 JJEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](CC[C@](C)(OC(=O)CCCCCCC)[C@@H]24)[C@@H](C)CO[C@@]3(C)C(=O)C[C@H]1O 138973918 ZQASQTQDBVSJFZ-OSTHKSCDSA-N 476.654 4.764 30 1 JJEF CC(C)n1cc([C@]2(c3ccccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O 587771346 FYDPWHXJNQNYAH-ODCWNRFASA-N 496.380 4.734 30 1 JJEF CNc1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC 587878176 QCZLBDMIDFJFNR-UHFFFAOYSA-N 456.167 4.517 30 1 JJEF C=CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(-c2cn(-c3ccccc3)nn2)nc2ccc(OC)cc12 1857568751 VJMMEWYYCYJAEE-UGOBFYTOSA-N 481.600 4.811 30 1 JJEF C=C(C)CCCC(C)=C[C@@H]1C[C@](C)(OC(C)=O)C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1 2356393453 KPRXAPUOVQPZHZ-ZNZBEBECSA-N 458.595 4.729 30 1 JJEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C(=O)C[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 2356475556 IKQSEHZTWFSWDZ-CETAEVPTSA-N 470.650 4.915 30 1 JJEF C[C@H]1CN(c2ccc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cc2C#N)CCN1Cc1ccccc1 199270656 BKFZHYQCVZHRSJ-GOTSBHOMSA-N 489.664 4.715 30 3 JJEF CCOc1cc2c(cc1OC(C)=O)/C(=N/OC)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12 40747200 BYJPANILEZPUCK-HXACFIEHSA-N 457.567 4.997 30 1 JJEF Cc1cccnc1N1C=C2C(=O)c3ccccc3O[C@H]2C=C1CNC(=O)c1ccc(Cl)cc1 45283541 OEIQZBOJXDOLRA-QHCPKHFHSA-N 457.917 4.705 30 1 JJEF COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@@H]2C1 95877139 WYTFSBUXHVGTCT-GKRYNVPLSA-N 496.611 4.690 30 1 JJEF CO/N=C1/[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(C)(C)C)cc2)CC[C@@]1(C)CCn1ccnc1 100804625 FVVARILIGIYWJE-NZNXSUSOSA-N 494.640 4.856 30 1 JJEF CCCCC(=O)O[C@]1(C(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C[C@H](CSC)[C@]4(C)[C@H]3[C@@H](O)C[C@]21C 253810852 ZXEZNSBAPZEXLR-GCZFQZQYSA-N 492.678 4.635 30 1 JJEF COc1c([N+](=O)[O-])cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1Br 587876939 QNXWUWZTDYYCIN-UHFFFAOYSA-N 486.149 4.692 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(SC(F)(F)F)cc([N+](=O)[O-])c1O 587891848 GYKOECVWNZRACI-UHFFFAOYSA-N 479.263 4.930 30 1 JJEF N#Cc1cc([C@@]2(c3cc(F)ccc3O)c3ccsc3CCN2Cc2cccnc2)cn(C2CC2)c1=O 963013029 QDRXCHIVPZQRRZ-NDEPHWFRSA-N 498.583 4.706 30 1 JJEF C[C@H](NC(=O)[C@@H](CC(=O)[C@H](S)Cc1ccccc1)Cc1ccc(-c2ccccc2)cc1)C(=O)O 1772576808 TVEWUPDKLLNLJH-YQIFXUADSA-N 475.610 4.602 30 1 JJEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(C(F)(F)F)cc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1857640365 CTVUDVLHCNFKJM-FVARETIYSA-N 478.463 4.781 30 1 JJEF CN(C)c1ccc(/C=C2/SC(=Nc3nnc(C45CC6CC(CC(C6)C4)C5)s3)NC2=O)cc1 1857766818 LZVQWWFKRCNIJW-VXLYETTFSA-N 465.648 4.964 30 1 JJEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(C)CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@]23C)C1 2356443844 APFQRQZNBLNKDL-MGPLPBDXSA-N 466.618 4.835 30 1 JJEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CC(=O)OC[C@@H]1CC#C/C=C\C#CCC1 3965142 JGSWONLDXYWFKC-RLZQJCKVSA-N 482.620 4.889 30 1 JJEF CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 58575290 CPNABKIOTMPFSF-DFLSAPQXSA-N 472.622 4.612 30 1 JJEF C=C1[C@@H]([C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132 238744784 QDXFMTXPTVLUPN-AZEZYXMUSA-N 470.562 4.562 30 1 JJEF CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(-c5nn[nH]n5)cc4)c3)C(=O)N2C)cc1 584905056 WWPZBBQLQAEXGE-ZMSDRGEISA-N 482.573 4.802 30 1 JJEF in-vitro CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C=C(C)CC(=O)O)C(=O)C2=CO1 2356435576 HIYBJBWWMULNJP-DLUDVSRJSA-N 474.937 4.701 30 1 JJEF C=C1CCC[C@@]2(C)CC[C@@H](C(=C)C(=O)O[C@H]3C(=O)C4=C(C)CC[C@@H]5C(=C)C(=O)O[C@@H]5[C@H]4[C@]3(C)O)C[C@H]12 6019119 FLMOJAVDPIWHCR-HZGZADEXSA-N 494.628 4.775 30 1 JJEF COCC1=C(C)C[C@H]([C@@H](CO)[C@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 36418951 IJXBMSZEDRDWOR-FHTCHLKZSA-N 468.634 4.797 30 1 JJEF C#CCN1C(=O)[C@]2(O[C@H](COc3ccccc3)CC3=CCC[C@@H]32)c2c(Br)cccc21 38142353 YUMHUODANKXOKJ-ZYLNGJIFSA-N 464.359 4.829 30 1 JJEF N#Cc1cccc([C@H](C#N)c2c(Br)cnn(Cc3cccc4ccccc34)c2=O)c1 73406928 DHGDPGJTVBAFBB-NRFANRHFSA-N 455.315 4.734 30 1 JJEF O=C(O)/C(O)=C/C(=O)c1cc(Cc2cccc(Cl)c2)cn(Cc2cccc(Cl)c2F)c1=O 102988444 WWMBDJWSIHMNMP-JMIUGGIZSA-N 476.287 4.643 30 1 JJEF Cc1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587877815 HQDPXDZMKLARPP-UHFFFAOYSA-N 456.123 4.683 30 1 JJEF Cc1nc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)ccc1C(=O)O 587881945 GYBDLTYGKPRZFW-UHFFFAOYSA-N 453.325 4.772 30 1 JJEF O=C(/C=C/c1ccc(OCc2cn(Cc3cccc(F)c3)nn2)cc1)c1ccc([N+](=O)[O-])cc1 1772575140 NMKHLQHJEYNOIN-AWNIVKPZSA-N 458.449 4.849 30 1 JJEF CC1=C(C(=O)Nc2ccccc2I)[C@H](CC(C)C)C2=C(CCCC2=O)N1 1857603981 CUAHMRMBBASWHX-AWEZNQCLSA-N 464.347 4.776 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)[C@H]3O[C@@H]3[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@@H]3c3ccoc3)[C@]12C 2356543135 HAQKSWZJBMRWFG-ZBVFOHLUSA-N 466.574 4.629 30 1 JJEF CN(CCCOc1ccc(Cc2ccccc2)cc1)CC/C(O)=N/S(=O)(=O)c1ccccc1 13475310 SHSJNKJJJLNOHA-UHFFFAOYSA-N 466.603 4.714 30 1 JJEF C#CCN(c1ccnc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)n1)c1cc(Cl)ccc1Cl 13538055 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Cc1cccc([C@@]2(c3cc(F)c(F)c(F)c3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1 962695935 DEZSBIPGXSLTHE-AVRDEDQJSA-N 484.371 4.856 30 1 JJEF COc1cccc([C@]2(c3cccc(C#N)c3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)n1 962963651 YIBMVKMGNNRXKZ-AREMUKBSSA-N 479.502 4.924 30 1 JJEF C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C=C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 1857580317 FOKGULQDAMDMHZ-MDOZXWPMSA-N 496.644 4.857 30 1 JJEF C=CCCn1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)c(F)c2)c2c(N)ncnc21 1857602664 FMYDZGUHSUXWMM-UHFFFAOYSA-N 463.517 4.747 30 1 JJEF COc1ccc([C@@H](C#N)c2c(Br)cnn(Cc3cccc4ccccc34)c2=O)cc1 73370550 HVMUYGQUZIFGKV-OAQYLSRUSA-N 460.331 4.871 30 1 JJEF Cc1cccc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)c1 102125348 PSTNAIWNNCOIGN-UHFFFAOYSA-N 452.919 4.737 30 1 JJEF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587141741 VUMYXDVJFTVTOS-QGZVFWFLSA-N 455.342 4.946 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cc(Br)c1F 587893359 QJVFJWBZKKLLPW-UHFFFAOYSA-N 460.086 4.514 30 1 JJEF COc1ccc2c(c1OC)[C@@](c1cccc(B3OC(C)(C)C(C)(C)O3)c1)(C(F)(F)F)N(C)[C@@H](C)C2 962642240 YXGBVANRPJSTJW-LMKMVOKYSA-N 491.359 4.685 30 1 JJEF N#Cc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1Br 963171666 JZAZJUUYEDUDTN-CJNGLKHVSA-N 459.649 4.681 30 1 JJEF COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(CCC#N)nn4)c3CC[C@H]21 1857647827 VOGPESPOMOKNLJ-XTBZXYEFSA-N 491.636 4.680 30 1 JJEF Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn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c1ccc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1 95585132 HMZKMJVGXYUFBR-UHFFFAOYSA-N 459.512 4.542 30 1 JJEF N#Cc1c(N)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1ccccc1I 95593172 CVXFVALAQJUNBF-UHFFFAOYSA-N 496.333 4.835 30 1 JJEF CC(=C/C=C/C(C)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@](C)(CO)[C@@H](O)CC[C@]21C)/C=C/[C@@H](O)C(C)(C)O 169290966 WKAINZFICWJPQH-MKZKAIMMSA-N 486.693 4.658 30 1 JJEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(CC)CC)cc1 299846771 XTBGIYUJVPYAFL-RMDJTQEVSA-N 468.594 4.939 30 1 JJEF C#CCNC(=O)c1ccccc1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573148 RTIBPDJTAZGAIY-VIZCGCQYSA-N 475.500 4.661 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cccc(C[C@@H](CN(C)C(=O)OC(C)(C)C)C(=O)O)c1 587904398 KWXUGSPDPRXURC-FQEVSTJZSA-N 457.954 4.859 30 1 JJEF O=C1C(Cl)=C(N2CCCCC2)[C@]2(c3ccccc31)c1c(Cl)ccc3c1CCN2[C@H]3C(=O)O 962577272 VYVZEBXMRRCHAD-BWKNWUBXSA-N 469.368 4.714 30 1 JJEF O=C1/C(=N\N=C\c2coc3cc(O)ccc3c2=O)c2ccccc2N1Cc1ccccc1Cl 1857537429 XVJMQUDJNINKSM-WGJNSXDQSA-N 457.873 4.522 30 1 JJEF CCCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OC[C@@H](O)COC(C)=O 1857558155 AFMPFCIDFGPJLM-SDHSZQHLSA-N 474.679 4.827 30 1 JJEF CC=C(C)C(=O)C1=C2C3=CN(CCCC(=O)O)C(C=C[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@]2(C)OC1=O 2356404630 SRHMVVABWPFZIM-KUNJGFBQSA-N 499.991 4.760 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)[C@H]3O[C@@H]3[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@@H]3c3ccoc3)[C@]12C 2356543133 HAQKSWZJBMRWFG-BQQDBBQNSA-N 466.574 4.629 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C=CC(=O)[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@]12C 2356699775 IYBDWVUOOFQLSF-GKAQMTFISA-N 482.573 4.561 30 1 JJEF CC(C)(C)C(=O)c1ccc2c(c1)[C@@H](/N=C(\NC#N)Nc1ccc(Cl)cc1)[C@H](O)C(C)(C)O2 13800710 TXEWYUVHMPCPOG-CTNGQTDRSA-N 454.958 4.681 30 1 JJEF O=S(=O)(c1ccc(Br)s1)N1CCC(/C(O)=N/[C@H]2CCCc3ccccc32)CC1 20154220 MENOVDPBIAABHQ-KRWDZBQOSA-N 483.453 4.945 30 1 JJEF O=[N+]([O-])c1ccc(N/C(=N\c2ccccc2Br)NCCOc2ccccc2)c(O)c1 45191499 MLTCNBJFOMMUSH-UHFFFAOYSA-N 471.311 4.831 30 1 JJEF COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1 95877144 WYTFSBUXHVGTCT-QQJNOOCOSA-N 496.611 4.690 30 1 JJEF COc1ccc(N2COc3ccc(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)cc3C2)cc1 103292302 PVAWYYQURDVMDB-VZUCSPMQSA-N 461.514 4.974 30 1 JJEF C=CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2nccs2)[C@H](C#N)[C@H]1c1ccc(Cl)cc1 169690429 FVBARUPJCCTZNU-VQIMIIECSA-N 487.006 4.807 30 1 JJEF N#Cc1cc(Cl)c2[nH]c([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc2c1 587107041 HOECXOQRQASTRL-HNNXBMFYSA-N 454.861 4.633 30 1 JJEF N#Cc1cc(Br)c2[nH]c([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc2c1 587108804 WMGHGRLABVIRAX-OAHLLOKOSA-N 499.312 4.742 30 1 JJEF COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@@]6(C)[C@@H]5C(=O)C[C@]41C)[C@H](C2)C3=O 587447382 RERNGXZAORWFQL-JUCXRMAJSA-N 460.570 4.892 30 1 JJEF CC(C)(C)OC(=O)NCCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883156 YRRAMBBYNFGDLH-UHFFFAOYSA-N 461.389 4.771 30 1 JJEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CC[C@H]4CCCC[C@@H]4C3)cc2)nc1C 1857544102 ITORCMRDMUDPTA-JNAJDXCGSA-N 462.667 4.579 30 1 JJEF COc1cccc2[nH]c(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(C#N)cc5C4)CC3)cc12 1857574928 HWYMGBYOSDMVPT-UILWBTOOSA-N 456.590 4.785 30 1 JJEF CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1cc(C)ccc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 1857579511 PMLUIUSLTWTRAE-PFQQOQBSSA-N 474.509 4.727 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 13783759 ROWFSYNHZPRCKO-CZEGMQILSA-N 484.589 4.785 30 1 JJEF CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]12C 15252749 YJXDGWUNRYLINJ-SONWHAFBSA-N 482.573 4.561 30 1 JJEF CCCC[C@H]1CN(c2cccc(C)c2C)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1 53186491 KRDCKLXYBSFBNW-VWLOTQADSA-N 455.606 4.828 30 1 JJEF N#CCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82192578 XQWYMBBUWDNGCN-IZZNHLLZSA-N 459.590 4.564 30 1 JJEF C[C@@H]1[C@@H]([C@@H]2OC(=O)[C@H](C)[C@H]2C)OC(=O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]13 96085806 CSYZCEMSEOUURJ-NQRURKCISA-N 452.591 4.650 30 1 JJEF in-vitro CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(OC(F)F)ccc3n2C2CCC2)nc1 96907014 UUOCAYGJATUQSG-UHFFFAOYSA-N 460.506 4.588 30 1 JJEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 104075794 XWVFIMGMNIHZHA-CATRXYELSA-N 491.540 4.815 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC(=O)[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@]12C 167370261 MMQONYKUNYFDEI-HSRHYLDKSA-N 484.589 4.785 30 1 JJEF CCN(C)C(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(CCN(C)C)cc1)c1ccccc1 169724201 VLWLLXSQJNQRJG-XWGMSIGLSA-N 468.601 4.739 30 1 JJEF Cc1nc(-n2c(C)ccc2C)nc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881463 MNXNIWRCFXUCKZ-UHFFFAOYSA-N 461.780 4.863 30 1 JJEF CC1(C)C(=O)Nc2c(Br)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587889016 TVTBNLVZCAMTGF-UHFFFAOYSA-N 480.189 4.696 30 1 JJEF 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30 1 JJEF C=CC(=C)CC[C@@]1(C)[C@@H]2CC(=O)C=C3[C@@H](OC(=O)CCC)O[C@@H](OC(C)=O)[C@]32[C@@H](OC)C[C@H]1C 238774130 IBCAWXJQHQPFKN-OMQORMBJSA-N 474.594 4.661 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)cnn(C2CCCCC2)c1=O 587890571 MPMSPIQQOYAWHP-UHFFFAOYSA-N 497.220 4.528 30 1 JJEF COC(=O)/C=C\c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1OC(F)(F)F 587891718 MEWJNMXXGBCSHQ-KTKRTIGZSA-N 486.273 4.789 30 1 JJEF CSC(SC)=C1C(=O)c2ccccc2[C@@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962659217 DTPMYDUVJAHTSR-FTJBHMTQSA-N 476.623 4.711 30 1 JJEF CN(CCCCCCC(=O)NO)C(=O)c1cccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1 118367432 PUNGPNWMLLKILJ-UHFFFAOYSA-N 496.554 4.777 30 1 JJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccc4c(c2)OCO4)[C@@]13C(=O)O 169327652 MVINOLJLBJYLSP-KBILVWOMSA-N 494.584 4.887 30 1 JJEF C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](OC)[C@]23C(=C[C@@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@H](OC)O[C@@H]3O 238786990 MMFMSRQVRZJFCQ-PUNPTIQQSA-N 462.627 4.782 30 1 JJEF CC1=C[C@H]2[C@H](C(C)C)C[C@H]1[C@H]1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)[C@H]21 253673463 IPROWVHDDFWBFT-RWNLFQCYSA-N 451.636 4.756 30 1 JJEF C[C@@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(F)cc2F)=C(c2ccc(/C(N)=N\O)cc2)O1 299819829 BMDCJXYJVUQLBC-RUZDIDTESA-N 484.524 4.624 30 1 JJEF C#CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1I 587570251 NWLLILZZRFPCTK-OFNKIYASSA-N 498.272 4.712 30 1 JJEF C#CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587681511 XSUUVWPVUUXCJN-JEOXALJRSA-N 453.149 4.986 30 1 JJEF N#Cc1ccccc1[C@@]1([C@@H]2CCC[C@H]2C(=O)O)c2cccc(F)c2CCN1[C@H]1CCSC1 962696787 GVEVARDKHZDGGB-YESOXSADSA-N 450.579 4.805 30 1 JJEF COc1ccc(Nc2ncnc3c2[C@H](c2ccc(OC)c(OC)c2)C2=C(CCCC2=O)O3)cc1 1772586341 SZRDZBBYRSXCJF-JOCHJYFZSA-N 459.502 4.777 30 1 JJEF C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(C#N)c(-c2cc(Cl)ccc2C(F)F)cc1=O 1772598360 QSRLRSJHSYLVHH-LBPRGKRZSA-N 471.847 4.876 30 1 JJEF COc1cc(NCc2cc3cc(Cl)c(OC[C@@H]4CCCCN4C)cc3nc2O)ccc1C#N 1857607619 SNBIPUDRMOXTPE-FQEVSTJZSA-N 466.969 4.949 30 1 JJEF CC1=NN(c2cccc(Br)c2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O 1857624276 FSANMCKFZIBYGJ-UHFFFAOYSA-N 486.329 4.942 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC(=O)[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]12C 2356699305 MMQONYKUNYFDEI-YSCSEJLTSA-N 484.589 4.785 30 1 JJEF C=CC(C)(C)O[C@H]1COc2ccc(C=CC(=O)[C@@H](C)C(=COC)C(=O)OC)cc2OC1(C)C 2356720977 PLRPNMIDKFLMKO-SBUREZEXSA-N 458.551 4.508 30 1 JJEF COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cc(C)oc1C(F)(F)F 36388591 HHKBKPFHQFBJAS-PKOBYXMFSA-N 473.451 4.552 30 3 JJEF CCCCCCCCCCCCn1nnc(CS(=O)(=O)Nc2c(OC)cc(OC)cc2OC)n1 14277188 WQTLXODCHHXROO-UHFFFAOYSA-N 497.662 4.562 30 1 JJEF N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCCC1)C2 16052262 PRZGSWGFNRYBIP-UHFFFAOYSA-N 472.614 4.786 30 1 JJEF in-vitro C[C@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(C#N)cc1 36330431 DIAXSDUMDSLTMQ-NDEPHWFRSA-N 463.541 4.678 30 1 JJEF N#CCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82192573 XQWYMBBUWDNGCN-CLJLJLNGSA-N 459.590 4.564 30 1 JJEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@]5(C=O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 84758424 XTYIOCWTSQNVAO-AUOICCDLSA-N 456.623 4.652 30 1 JJEF C=C(CC(C)(C)C(=O)Oc1cc(CO)c(OC)cc1OC)c1cc2cc(OC)c(OC)cc2o1 95099190 LRZZZUBJFXFQMD-UHFFFAOYSA-N 470.518 4.995 30 1 JJEF biogenic,in-vitro N#Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccccc5)C[C@H]34)cc2)c1 95873652 XVJXRFRHWWJGLK-JCYYIGJDSA-N 466.585 4.682 30 1 JJEF NC1=N[C@](CF)(c2cc(Oc3cc(C(F)(F)F)ccn3)ccc2F)C[C@@H](C(F)(F)F)O1 223536873 IEZGFSJHDOMVTB-XJKSGUPXSA-N 455.305 4.863 30 1 JJEF C=C([C@H](C[C@@H]1[C@H](/C=C(\C)C(=O)O)C1(C)C)OC(=O)c1ccccc1)[C@@H](OC(C)=O)C1=C[C@H](C)CC1=O 238766462 LGLWXLYULSHSAA-YKJAXCMHSA-N 494.584 4.928 30 1 JJEF COc1cc(-c2nc3cccc(C#N)c3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996437 UUGLRXOYXCNMNM-UHFFFAOYSA-N 477.318 4.890 30 1 JJEF C#C[C@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023975 UEMMDSWUTJVNCL-KCWPFWIISA-N 454.913 4.850 30 1 JJEF CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccc(C(=O)O)cc2)cc1 1857572949 HLVRJHPKILHOSC-UHFFFAOYSA-N 450.539 4.589 30 1 JJEF C#CCN(c1cc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)ncn1)c1cc(Cl)ccc1Cl 13537926 JRTSBKRFLSGRIV-IBGZPJMESA-N 486.403 4.600 30 1 JJEF C=CCN(C(=O)[C@@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC 27554659 ICAYVMSPKGSJJX-HXUWFJFHSA-N 457.014 4.573 30 1 JJEF CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCCC3)cc1F 34806579 NMWKXPOYFABJRA-UHFFFAOYSA-N 490.482 4.527 30 1 JJEF C=CCN(C)CCN1C(=O)[C@@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 40720239 OVNZBUBAWDBPKW-GOTSBHOMSA-N 475.010 4.578 30 1 JJEF CN(C)C/C=C/C(=O)Nc1ccc2c(C#N)cnc(Nc3cccc(Br)c3)c2c1 66251853 XHVSLCCGZVJESA-QPJJXVBHSA-N 450.340 4.669 30 1 JJEF N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 72103021 LCQYRPDGVDGVNQ-XMMPIXPASA-N 464.491 4.956 30 1 JJEF CSc1ccc(/C=C/C(=O)COc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)cc1 72120081 VNAAOPNISPASPA-FARCUNLSSA-N 476.506 4.960 30 1 JJEF CCNC(=O)/C=C/C(C(=O)/C=C/c1ccc(OC)c(OC)c1)=C(O)\C=C\c1ccc(OC)c(OC)c1 101050517 AVABDVBFXHGHMQ-IUAKWNNOSA-N 493.556 4.521 30 1 JJEF CCCCC(=O)O[C@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C(C)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 118922767 MMMDJDBLTNYPIM-MOUYTBHYSA-N 490.612 4.986 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Nc1ccccc1)=CC(=O)c1ncccc12 587740222 DEJYCQLGEFENOX-JBEBIEQOSA-N 464.338 4.953 30 1 JJEF COc1cc(C(=O)O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OCc1ccccc1 587877935 VTALQYJPTYGAKO-UHFFFAOYSA-N 498.362 4.990 30 1 JJEF CC(C)(C)OC(=O)NCc1cc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2o1 587887804 AQPBWRGDYAAXEW-UHFFFAOYSA-N 488.371 4.870 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(Cc2ccc(C(F)(F)F)cc2)c1 587891684 LWEGADNBYHOYPZ-UHFFFAOYSA-N 466.290 4.967 30 1 JJEF CCCCCCCN1C=C[C@]2(c3ccsc3CCN2Cc2cccn2C)[C@H](CC(=O)OC)C1=O 962368655 BIOREEXDHVJHPQ-KCWPFWIISA-N 483.678 4.846 30 1 JJEF CC(C)(C=O)C1=CC(=O)c2ccccc2[C@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963178100 KGVNJVVSHBGCCG-MWTRTKDXSA-N 477.866 4.549 30 1 JJEF CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3ccc(C#C[Si](C)(C)C)cc3)c2)cs1 1772625493 SQCCPARTNOCCNV-UHFFFAOYSA-N 469.664 4.798 30 1 JJEF CC[C@@H](C(=O)Nc1ccc(-c2ncon2)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O 1772648338 JIVAXRBOSDSXCF-NRFANRHFSA-N 489.919 4.689 30 1 JJEF C=CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(-c2cn(-c3ccccc3)nn2)nc2ccc(OC)cc12 1857568749 VJMMEWYYCYJAEE-MCABRNPDSA-N 481.600 4.811 30 1 JJEF C=C1[C@H](C[C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]132 2356528869 LDNBBSVXTMHWHQ-XDPWFEDDSA-N 482.573 4.728 30 1 JJEF CC(=O)O[C@H]1[C@@H]2[C@H](O)C(C)=CC[C@H]3[C@@H](C=C(C)C(=O)[C@@]2(OC(=O)c2ccccc2)C[C@H]1C)C3(C)C 2356697721 MZSLFIHMXSUKAF-YVPTWNAQSA-N 480.601 4.668 30 1 JJEF C=CCNc1nc(N2CCC(NCc3cccc4ccccc34)CC2)c2ncn(CC=C)c2n1 13759629 NXIBWCSRTWBWIT-UHFFFAOYSA-N 453.594 4.522 30 1 JJEF N#Cc1ccc(Cn2cnnc2CN(Cc2ccc(F)cc2F)C(=O)c2ccc3ccccc3n2)cc1 28564736 FBAPTBLKAIFWHJ-UHFFFAOYSA-N 494.505 4.867 30 1 JJEF C=CCN(c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl 40955246 NPQCUKWVPMFTSZ-GOSISDBHSA-N 497.322 4.627 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1cccc(Br)c1 82231103 SJJGQQOKCAILRM-HKAUBZDHSA-N 476.367 4.854 30 1 JJEF C=C(C)[C@H](O)CC[C@](C)(O)[C@@]1(O)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C 255213939 GTRLKOLLAMWWRB-WJDBBMKISA-N 492.741 4.586 30 1 JJEF CCCCCCCCOc1cc2nc(CCOCCOCCN)[nH]c2cc1Br 587245699 DFMAJJLZMSSCRE-UHFFFAOYSA-N 456.425 4.599 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccc2I)N1 587738214 LKJBEOGPCDJXFK-VOJFVSQTSA-N 485.138 4.884 30 1 JJEF CC(C)N(C)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878619 MRDWYAQSJXMUGC-UHFFFAOYSA-N 451.781 4.838 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(F)c1I 587895248 NNJNFRICKJWKQN-UHFFFAOYSA-N 476.116 4.642 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c(C)c1 587902260 PAIWPKRYZYCGAO-SFTDATJTSA-N 485.964 4.898 30 1 JJEF COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCCC(=O)NO 653707386 BGZHWIUOIXXKJR-UHFFFAOYSA-N 475.343 4.589 30 1 JJEF CC1(C)OC(=O)C=C[C@]23O[C@@H]2C2=C(CC[C@H]13)[C@]1(C)CC[C@H]([C@@H]3C[C@H]4C[C@H]3OC(=O)[C@]4(C)O)[C@@]1(C)CC2 2356640830 SBRLRJGZXVYGAD-IMHLODGTSA-N 496.644 4.641 30 1 JJEF N#CCCNC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1 13533212 QCIVONWRSKAXKG-UHFFFAOYSA-N 460.541 4.726 30 1 JJEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@@H]2[C@@H]3C[C@H]4OC(=O)CC=CC4=C(C)[C@@H]3CC[C@@]21C 28703440 CNWDLTNXJPRUTP-MGTVBWPVSA-N 452.591 4.914 30 1 JJEF CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)N=C(N)N)cc2)cc1 29039624 IMZKKDZIBMFNTR-UHFFFAOYSA-N 452.514 4.617 30 1 JJEF Cn1ncc(-c2ccccc2)c1Oc1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1C#N 95583234 GXFGYTPLIMWCDN-UHFFFAOYSA-N 471.951 4.662 30 1 JJEF CCOC(=O)c1cc2cc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)CCC4)cc([C@@H](C)CC)c2oc1=O 95594242 OPFCVIVQYODMDE-LFVRLGFBSA-N 493.556 4.624 30 1 JJEF CC1(C)CN(c2c(C#N)c(-c3ccccn3)nc3cc(F)ccc23)c2cc(N3CCOCC3)cnc21 118093446 PAOBTCQZJUXIGT-UHFFFAOYSA-N 480.547 4.968 30 1 JJEF CCCCCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3s2)cc1 169330087 SLRRXIIAFZUXKG-QZNHQXDQSA-N 456.608 4.669 30 1 JJEF CCN1CC[C@@H](/N=C/[C@H](C=N)c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)C1 221248351 GGNLVHVSLAECJE-NDTIDOSKSA-N 499.541 4.583 30 1 JJEF CN(C)C(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 224564511 ICDUYZKFFREBSC-OAQYLSRUSA-N 468.435 4.859 30 1 JJEF N#Cc1ccc2c(c1)S(=O)(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587374747 LFHPGKHJYWFRRK-IXCJQBJRSA-N 497.503 4.852 30 1 JJEF CC(=O)c1cc2c(o1)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(Br)=CC2=O 587679299 FUAKQPYVRZVIQQ-LILOVNGRSA-N 483.131 4.637 30 1 JJEF N#Cc1cnc2sc([C@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)cc2c1Cl 962696206 KHUZOFCAWYJOIG-BBRMVZONSA-N 455.820 4.668 30 1 JJEF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cc(OC(F)(F)F)cc(B2OC(C)(C)C(C)(C)O2)c1 963607229 JOYOZPJOAOSRBP-RCDICMHDSA-N 493.331 4.525 30 1 JJEF CC(=O)OCC1=C(C)C[C@@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 2356465095 ZQTIZHCBFWZZAX-OFFKJGLVSA-N 496.644 4.857 30 1 JJEF CO[C@H](C)[C@H](C=CC=Cc1cccc(O)c1C(=O)Oc1ccccc1O)C(=O)C(C)=C[C@H]1O[C@H]1C 2356690329 SWTFYUUPAJQCHB-VFOTVIGXSA-N 478.541 4.840 30 1 JJEF O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(N/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc1 28712208 KTDTVCCVXPRGOZ-QQDOKKFESA-N 484.917 4.680 30 1 JJEF C[C@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3cc(C(F)(F)F)ccc3Cl)cc2)s[nH]c1=O 34802708 UPMLNRIESVKRCO-SNVBAGLBSA-N 486.903 4.731 30 1 JJEF N#Cc1ccccc1COc1ccc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)ccc2c1 103196375 XANBKKPDPIZMOQ-FBHDLOMBSA-N 460.536 4.576 30 1 JJEF O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Br)cc2)cs1 222560150 OHRDQFFRIALSLB-STZFKDTASA-N 461.297 4.576 30 1 JJEF CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 224581776 IIUCKQGAROWLGM-FQEVSTJZSA-N 454.408 4.517 30 1 JJEF Cc1cc(C)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cc(C#N)c(N)nc1O2 587573809 DCDOAJPOZSBHFY-DFHRPNOPSA-N 477.476 4.869 30 1 JJEF COc1ccc(-c2nn(CCC#N)cc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587764848 RMXXCQGXUVBDCI-LFVRLGFBSA-N 469.358 4.998 30 1 JJEF COc1ccc([C@]2([C@@H]3O[C@@H]3c3ccc(Cl)cc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963023341 JTONCKGKQDBJAM-ZLEBMSQWSA-N 460.961 4.786 30 1 JJEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CC#N)c1ccc(Cl)cc1Cl 963153592 VLPDOAYGXWKLAN-QRWLVFNGSA-N 468.362 4.854 30 1 JJEF COc1cc(NCc2cc3cc(Cl)c(OC[C@H]4CCCCN4C)cc3nc2O)ccc1C#N 1857607620 SNBIPUDRMOXTPE-HXUWFJFHSA-N 466.969 4.949 30 1 JJEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(CNC(=O)C(F)(F)F)c2)cc1 1857619838 ROXLTOQXEIRBNU-OUKQBFOZSA-N 474.442 4.606 30 1 JJEF O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1 13521260 SDLQZKJKHCYBOV-CWORAHIDSA-N 477.626 4.981 30 1 JJEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCNCC4)n3)c2)c1 13918872 OXTNJKCSQHCZQO-XMMPIXPASA-N 473.646 4.656 30 1 JJEF COC(=O)Cc1csc(/N=C/c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)n1 169690285 ZKFTYTYQBJVIOE-LUOAPIJWSA-N 487.459 4.638 30 1 JJEF N#Cc1ccc(Nc2nccc(=Nc3ccc4c(=O)c(C(=O)O)cn(C5CCCCC5)c4c3)[nH]2)cc1 473129016 DPFCGJXCLPCQPJ-UHFFFAOYSA-N 480.528 4.776 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Br)=CC(=O)c1ccccc12 587678939 DLWUEXXBCBOPHV-OVWNDWIMSA-N 451.133 4.841 30 1 JJEF C=C([C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)[C@H](O)C[C@H](C)[C@@H]1C[C@H]1C 2356803478 XDGUEPMQWOUAGM-OJFCNBPWSA-N 458.683 4.755 30 1 JJEF C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O 14711647 XOPDZJVJVVORSL-CMJOXMDJSA-N 456.535 4.804 30 1 JJEF biogenic COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cc(OC)ccc1OC 82231035 PCPFQFIYJYFODA-DWIFLNRXSA-N 483.561 4.643 30 1 JJEF CC(C)NC(=O)N1CCN(c2cc(C#N)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1 114592234 RRMJWKOSGOKSNN-UHFFFAOYSA-N 459.525 4.792 30 1 JJEF C/C=C(\C)C(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC[C@]4(C)O[C@H]4[C@@]12C)C3(C)C 238775289 IKXNWNFFCCKMQQ-UYAJYRAKSA-N 472.622 4.951 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2ccc(C(=O)O)o2)cc1 587886692 VORNUQSLBSMRMH-UHFFFAOYSA-N 458.297 4.574 30 1 JJEF C=C(NNc1ccc(Cl)cc1)[C@@H]1C(=O)OC(C)=C[C@@]12c1ccc(F)cc1C[C@H]1CCCN12 963113719 ZOHNFBYQGWZQAO-GZGNHOFSSA-N 453.945 4.902 30 1 JJEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc(Oc2ccc(C#N)cn2)cc1 963139839 IFGBLHWDKSBTBB-ICSRJNTNSA-N 478.530 4.538 30 1 JJEF Cc1noc(C)c1C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1 1857774148 PRHZGCBKSLPIAN-UHFFFAOYSA-N 496.571 4.630 30 1 JJEF CC(=O)O[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)C=CCC(C)C)[C@]3(C)C[C@@H]3O[C@]23[C@]2(C)CC[C@H](O)C[C@@]12O 2356797846 ONKQNGTVTJXJIU-YVJNQOTQSA-N 472.666 4.953 30 1 JJEF O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccccc1 95575158 RYYDDWFIBLQEMU-HXUWFJFHSA-N 455.436 4.571 30 1 JJEF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC(=N)NO 96176574 WRIZRZNWTUVMGQ-QHCPKHFHSA-N 491.569 4.875 30 1 JJEF C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccc(C(F)(F)F)cc1 102807971 SZDYEHSXJSNLDA-JCSYAHQMSA-N 481.467 4.531 30 1 JJEF C=CCc1cc(OC)c(O[C@H](C)[C@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 103237808 ZFRZPRJLJSQUNP-CMJOXMDJSA-N 460.523 4.530 30 1 JJEF NC(=S)N/N=C(\c1ccccc1)c1cc(C(=O)c2ccccc2)cc(C(=O)c2ccccc2)c1 145607018 HNHJQJITMSHEFD-QCWLDUFUSA-N 463.562 4.734 30 1 JJEF C/C(CCN1CCCCc2nc(C)c(C)cc21)=N/O[C@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1 195436459 OQRFYDOAQDEDPP-NPDUIROJSA-N 490.652 4.753 30 1 JJEF C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 210981638 XQVBMJHDFWYMTL-UHFFFAOYSA-N 459.542 4.668 30 1 JJEF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1OCC#N 587538710 FWZHEHLFJXMXRP-UGKGYDQZSA-N 482.286 4.769 30 1 JJEF CC(C)n1cc([C@@]2(c3ccccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O 587771342 FYDPWHXJNQNYAH-MQNRADLISA-N 496.380 4.734 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2c1cnn2-c1ccc(F)cc1 587896314 QCICCKPAZZMCCH-UHFFFAOYSA-N 453.304 4.577 30 1 JJEF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](Cc2nc3ccccc3o2)(C(F)(F)F)N1 962703284 IDHZFKYWENDLNZ-RDTXWAMCSA-N 462.321 4.585 30 1 JJEF CCN1/C(=C/C2=C(N(C)CCO)/C(=C/c3sc4ccccc4[n+]3CC)C2=O)Sc2ccccc21 1772584444 NFXWJIXTLMZXFE-UHFFFAOYSA-N 490.674 4.827 30 1 JJEF C/C(=N\NC(=N)N)c1cn(-c2ccc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)nn1 1772605105 XFKIDTVLEQJTMX-STBIYBPSSA-N 461.614 4.648 30 1 JJEF CCN(CC)CCNC(=O)C1C/C(=C\c2ccc(OC)cc2)C(=O)/C(=C/c2ccc(OC)cc2)C1 1772649892 FBBXPTFFEJBVFR-GJHDBBOXSA-N 476.617 4.608 30 1 JJEF O=C(O)[C@@H]1CCCN(CCON=C(c2ccc(F)cc2Cl)c2ccc(F)cc2Cl)C1 13800039 LBLDPAGLAIMOTC-CYBMUJFWSA-N 457.304 4.837 30 1 JJEF Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C#N)cc2)CC1 95557592 ITIPXEQVFANBBI-UHFFFAOYSA-N 450.995 4.717 30 1 JJEF C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2cccc(C(F)(F)F)c2)[C@]3(C[C@@H]5[C@@H]76)[C@@H]1O 101127777 NFDCSNXKHQJDIU-FMDIGOGKSA-N 485.546 4.677 30 1 JJEF O=C(NCC(F)(F)F)c1ccc(OCc2c(-c3ccc(F)cc3)noc2C(F)(F)F)nc1 143130120 QGJSNKKVNIDYMG-UHFFFAOYSA-N 463.309 4.766 30 1 JJEF CCCCCCCCOc1cc2nc([C@@H](N)CCCNC(N)=O)[nH]c2cc1Br 587260189 SKKVYSDWGBKIOD-HNNXBMFYSA-N 454.413 4.513 30 1 JJEF CC(=O)c1cc2c(o1)C(=O)C(Br)=C[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587679023 DYNJIZNDYYGZHS-YLVJLNSGSA-N 483.131 4.637 30 1 JJEF COc1cc(/C=C/C(=O)C(=Cc2ccc(O)cc2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 43617534 PNCPVSYJULULSS-YDWXAUTNSA-N 472.493 4.769 30 1 JJEF CCN(CC)c1ccc2c(c1)OC1=CC(=[N+](CC)CC)C=C[C@@H]1[C@@H]2c1cc2c(cc1C(=O)O)NNN2 71789459 OOZWOYCFFHOIGR-PPHZAIPVSA-O 488.612 4.576 30 1 JJEF N#CCCN(CCC#N)C(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccco1 82142585 ANXNQJGZHGOPKQ-UHFFFAOYSA-N 468.439 4.637 30 1 JJEF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1 103191200 XZHYUUQFXCRSAM-UHFFFAOYSA-N 488.544 4.563 30 1 JJEF C#CCOC(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)OCC#C)ccc1C21OC(=O)c2ccccc21 169326202 IPAIIJCYCLHUJO-UHFFFAOYSA-N 494.459 4.618 30 1 JJEF CCCCCCCCCCCCCCCCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F 195501277 VIIIVEYBLWFYRP-YTFSRNRJSA-N 469.642 4.916 30 1 JJEF Cn1cc([C@@]2(Cc3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1/C=C/C(=O)NO 587511801 IXIWDRZZDSUGSG-WOWPOYAISA-N 456.542 4.526 30 1 JJEF C=CCc1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc(OCC)c1OCC 962647744 YIUFAJVZYQKXCK-UWJYYQICSA-N 465.468 4.799 30 1 JJEF N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cc3cccn3cn2)c1 1857570407 VQQZUROVQPHFTG-UHFFFAOYSA-N 473.483 4.784 30 1 JJEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6nc7ccccc7c(=O)n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 36350277 VHQMKHZWPNFWGE-UYHFTLHJSA-N 467.613 4.564 30 1 JJEF C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@@H]1C5 40743193 GIOSDNMGKPCMPH-GBQNYCKYSA-N 472.972 4.583 30 1 JJEF O=C1/C(=C/c2ccccc2F)CN(C(=O)c2ccccc2C(=O)O)C/C1=C\c1ccccc1F 64416836 AZHBBJSCAJIABY-IWGRKNQJSA-N 459.448 4.855 30 1 JJEF COC1=C(CC(C)(C)CNC(=O)c2cc(OC)c3ccccc3c2OC)C(=O)c2ccccc2C1=O 73197749 RUNJLKQNSRKQPU-UHFFFAOYSA-N 487.552 4.983 30 1 JJEF CCC#CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82071771 BTSFVGKFSLXYRK-HSZRJFAPSA-N 462.571 4.638 30 1 JJEF C=CCn1c(=O)c([C@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(C)oc(=O)c32)cc2cc(C)ccc21 103184013 BHDOGXFLKNGYCU-QHCPKHFHSA-N 457.526 4.925 30 1 JJEF N#Cc1cc(Br)c2[nH]c(CCC[S@@](=O)c3ccc(Br)cc3)nc2c1 586960299 OEMHGINOTOGOGR-XMMPIXPASA-N 467.186 4.700 30 1 JJEF CC1=C(SCCO)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O 587843840 JPXWZKDMOHAXPZ-YTEVENLXSA-N 462.384 4.562 30 1 JJEF N#Cc1cnc2sc([C@@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)cc2c1Cl 962696224 KHUZOFCAWYJOIG-XJKSGUPXSA-N 455.820 4.668 30 1 JJEF CC(C)(C)OC(=O)n1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2cc(C#N)ccc21 963216965 AUHRGCOSDVMEPE-ISKFKSNPSA-N 468.513 4.533 30 1 JJEF CC(=O)S[C@H]1CC(=O)C=C2C[C@@H](SC(C)=O)[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@@]4(C)O)[C@]21C 2356756645 YUOZKOLALXNELS-ZWRAEKHHSA-N 450.666 4.786 30 1 JJEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@H](O)C2=O 1643071 QKEDJCCCNZWOBS-IHPXXTKKSA-N 454.519 4.580 30 1 JJEF in-vivo O=C(/C(Br)=C(\Br)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 28975632 WQOFQDNLNNQATA-BUHFOSPRSA-N 456.046 4.844 30 1 JJEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3csc(N4CCNCC4)n3)cc2)c1 34802548 BJXUTJHNAOJFQL-DEOSSOPVSA-N 473.646 4.656 30 1 JJEF CCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1F 73390303 VIIIVEYBLWFYRP-VJBWXMMDSA-N 469.642 4.916 30 1 JJEF COc1cccc(OC)c1CNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccc(C#N)cc2)n1 82158745 DTAXBKYVVYTAEO-OALUTQOASA-N 485.588 4.763 30 1 JJEF COc1ccc([C@@H]2CC(=NOC(=O)c3cc(O)cc(O)c3)C[C@@H](c3ccc(OC)cc3)N2C)cc1 96931432 UMXKTLNRIUMCQL-UIOOFZCWSA-N 476.529 4.836 30 1 JJEF C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 40862077 JDLZAZIAVULNSS-UOUKLQQLSA-N 454.519 4.725 30 1 JJEF C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCC[C@H]2C)CCO4)c1 103270755 DLRIIBCMCAFNRE-WUTDNEBXSA-N 467.573 4.511 30 1 JJEF COc1cc(/C=C/C(=O)C(=NNc2ccc(C)cc2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 103290994 ABGKYRONPCSZHD-VOMDNODZSA-N 486.524 4.756 30 1 JJEF N#CC1(c2ccncc2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1 169327698 PRIUMOPVDXSPQQ-NSOVKSMOSA-N 480.612 4.551 30 1 JJEF O=C1C(NCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)=CC(=O)c2c(O)cccc21 299818838 CRTRSIPNSJNRTM-UHFFFAOYSA-N 461.949 4.827 30 1 JJEF O=[N+]([O-])c1cc(Br)cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586914908 ZPYOZMGCWKYLGE-IBGZPJMESA-N 450.333 4.883 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2nc(Cl)[nH]c2cc1Br 587886015 YQEWMBHLGAXBDC-UHFFFAOYSA-N 471.569 4.996 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(OCc3ccccc3)cccn12 587890921 ZCQDMBYPEMMQND-UHFFFAOYSA-N 464.352 4.931 30 1 JJEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3Br)cc1)C2 1772583843 ONCWKZYZTPVQLL-YBFXNURJSA-N 451.340 4.625 30 1 JJEF COCC1=C(C)C[C@H]([C@H](CO)[C@@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 2356641205 IJXBMSZEDRDWOR-UAVFWYGASA-N 468.634 4.797 30 1 JJEF CC(=CC(=O)O)[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@H](Cc2ccccc2)NC1=O 2356719668 DOQUTTPLROOETE-FDXQXMILSA-N 477.601 4.774 30 1 JJEF Cc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c(C#N)c1 27746228 ZFOIWGFSCMNLFS-XRNSXHLPSA-N 450.535 4.961 30 1 JJEF COc1ccc(/C=N/OC[C@H](CN2CCCC2)OC(=O)c2ccccc2)cc1OC1CCCC1 45318895 IJNJPTZKXPJGKJ-USMPFQSLSA-N 466.578 4.689 30 1 JJEF CC(C)CC1=C(O[C@]2(CC(C)C)C(=O)C(=O)C3=C(CCCC3)C2=O)C(=O)C2=C(CCCC2)C1=O 66076527 AWUWZGUYHOFDNO-NDEPHWFRSA-N 466.574 4.702 30 1 JJEF NC1=N[C@](CF)(c2cc(Nc3nccc4cn(C(F)F)nc34)ccc2F)C[C@@H](C(F)(F)F)O1 223529284 XTXNGKARNCUBIT-SCLBCKFNSA-N 476.356 4.540 30 1 JJEF CCCCn1cc(C(=O)O)c(=O)c2ccc(Oc3ccnc(Nc4ccc(C#N)cc4)n3)cc21 473130087 JITLQAWREFBVJS-UHFFFAOYSA-N 455.474 4.697 30 1 JJEF CC(C)(C)OC(=O)n1cc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2cc(C#N)ccc21 963216977 AUHRGCOSDVMEPE-UPVQGACJSA-N 468.513 4.533 30 1 JJEF CC(C)=CCC[C@](C)(/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C=C/N(C)C)CC=O 1772590516 MWZCUMVEHZWCAN-IWQJKGDUSA-N 459.627 4.714 30 1 JJEF CCCC=CC(=O)CCc1cc(C[C@@H](CCCNC(=N)N)COC)c(O)c(OC2CCCC2)c1 2356353244 KKCLBGJQCMDITG-OAQYLSRUSA-N 473.658 4.640 30 1 JJEF COc1cccc(-c2ccc(-c3ccc(Oc4ccc(C(C)=O)cc4)cc3)n2CC(=O)N=C(N)N)c1 29039752 TVSYGONVTNSMAU-UHFFFAOYSA-N 482.540 4.626 30 1 JJEF CCCCCCCCCCCOC(=O)[C@@H](CCCCN1C(=O)CCC1=O)N1CCCCC1=O 64549417 JFHSVHGJIOSJIP-JOCHJYFZSA-N 464.647 4.761 30 1 JJEF COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(COc2ccccc2)o1 66252426 MRVZFYHYBDSXBV-NTUHNPAUSA-N 458.470 4.838 30 1 JJEF COc1ccc([C@H](C)NCCc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)cc1 72318130 LSIDEAHMNQPCIQ-HNNXBMFYSA-N 480.956 4.556 30 1 JJEF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cccnc2)cc1C#N 95585203 LXDBEWVTCGIERS-UHFFFAOYSA-N 465.922 4.600 30 1 JJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC 104075630 KYSIFWUGFHBPRO-FIPQWBAWSA-N 461.580 4.817 30 1 JJEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2C2CCCCC2)cn1 165914431 VINGOJRLECRAOW-HSZRJFAPSA-N 459.502 4.736 30 1 JJEF CC1=C(C)[C@]2(C#N)C(=O)N3C(=N[C@H](c4ccccc4)N[C@@H]3c3ccccc3)[C@]2(C#N)[C@@H](c2ccccc2)N1 299815132 COHWZLUGAVGLBT-ARQDUACXSA-N 498.590 4.886 30 1 JJEF COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2)c(OC)c1OC 1857581291 FXFVZNCZUUDSED-RVDMUPIBSA-N 485.540 4.827 30 1 JJEF N#Cc1ccc2[nH]cc(C(=O)CCCN3CCN(c4ccc5c(=N)c6c([nH]c5c4)CCCC6)CC3)c2c1 1857638539 VSOMMGVYTLABPP-UHFFFAOYSA-N 492.627 4.664 30 1 JJEF COc1cc(CCN2C(=O)N[C@@H](c3cccc(C(F)(F)F)c3)C(C(C)=O)=C2C)cc(OC)c1OC 8682085 WTBKFVFZKINKAT-QFIPXVFZSA-N 492.494 4.903 30 3 JJEF CCC#CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82086193 ISXNZMPAXZBZCC-SANMLTNESA-N 482.536 4.767 30 1 JJEF COc1cc(-n2nc(C)c3c2OC(=N)[C@@H](C#N)[C@@H]3c2ccccc2)c(Cl)c(Br)c1O 169720500 ZAGGUJPGHQAIGW-LRDDRELGSA-N 487.741 4.952 30 1 JJEF C/C=C(/CC[C@](C)(O)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C 205867853 XOUHJBYFGGEWIF-KRNSGJOFSA-N 476.698 4.572 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(Br)C(=O)c3ccccc32)N1 587682031 MFRWWVARHIUPEI-APBUJDDRSA-N 451.133 4.841 30 1 JJEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c(F)c1Br 587892446 SEVKMMUGTYXFPZ-UHFFFAOYSA-N 474.113 4.822 30 1 JJEF C=CCc1cc(CN2CCC(N3CCC[C@@H](N)C3)CC2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 1857641322 LEHJKRNBICGKOS-RUZDIDTESA-N 461.650 4.609 30 1 JJEF Cc1ccc(C[C@@]2(C)CC(S(=O)(=O)c3ccc(F)cc3)=C(c3ccc(C(N)=NO)cc3)O2)cc1 1857760024 PYYGZVFOOAWXLU-SANMLTNESA-N 480.561 4.793 30 1 JJEF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@@H]3C3=COCC3)[C@]12C 2356541020 DQHRAIFEHNKZSV-AGHFWEEBSA-N 454.607 4.753 30 1 JJEF CC(Cl)(Cl)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)N/C(=N/C#N)Nc1ccc(Cl)nc1 28866439 RDYVNHCZIOVQOV-HNNXBMFYSA-N 493.704 4.542 30 1 JJEF N#CCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 82197194 CUJINSCSTUSHSL-NSOVKSMOSA-N 497.595 4.741 30 1 JJEF N#Cc1cc(Cl)cc(Oc2c(Br)ccc(CNC(=O)c3[nH]c(N)nc3Cl)c2F)c1 95574040 IZRLYEGHBQTAFO-UHFFFAOYSA-N 499.127 4.794 30 1 JJEF in-vitro CCCCCCNC(=S)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC 96939280 HCCOQPTXDWDSRC-ACCUITESSA-N 452.690 4.506 30 1 JJEF COc1ccc(CSc2nc([C@@H](C#N)c3ccc(Br)cc3F)c(C)c(=O)[nH]2)cc1 103299879 GYVBTFUZSUBILB-KRWDZBQOSA-N 474.355 4.936 30 1 JJEF CNC(=O)c1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@H]2C2CCCCC2)cc1 113729079 OEAJFZCAPQQYPH-DEOSSOPVSA-N 485.540 4.692 30 1 JJEF CC(C)[C@H](OCc1ccccc1)[C@@H](C)C=NO[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 254101034 DBEDSIZKWMXGQI-CUBKFYFCSA-N 464.610 4.995 30 1 JJEF O=C1C=C(N(Cc2cn(Cc3ccccc3)nn2)c2ccccc2Cl)C(=O)c2ccccc21 299823471 GQNUWPKTHOMKLO-UHFFFAOYSA-N 454.917 4.950 30 1 JJEF C/C(N[C@H](CO)C(C)C)=C1/C(=O)CC(C)(C)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587745599 GCDYETPRILQJHR-RQKURSAYSA-N 481.450 4.587 30 1 JJEF CCCN1[C@H](C)Cc2ccccc2[C@]1(C(=O)N(C)C)c1cccn1-c1cccc(Cl)c1C#N 963232494 OAFWBRUPYWGBDM-XHCCPWGMSA-N 461.009 4.991 30 1 JJEF CCc1nn(C)c(CO/N=C\c2c(C)nn(C)c2Oc2ccc(OC(F)(F)F)cc2)c1Cl 1857773539 CJPHDKYSLRXCQC-MRUKODCESA-N 471.867 4.919 30 1 JJEF CC(C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)[C@]1(C)C=C(O)C(=O)C(C)(C)[C@H]1C[C@@H]3O 2356395701 UHUNEDUYMMOJKF-KSTZHROJSA-N 486.693 4.809 30 1 JJEF C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@@](=O)c2ccccc2Cl)cc1 13761132 KLLKYTJZILMXAD-YTTGMZPUSA-N 461.974 4.691 30 1 JJEF C/C(C(=O)/C=C/C(C)=C/C=C/C(C)(C)O)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@](C)(CO)[C@@H](O)CC[C@]21C 49872463 PLALDLPGLFATBK-MWLRWVFUSA-N 484.677 4.867 30 1 JJEF Cc1ccc2oc(=O)c(/C=N/c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c(Cl)c2c1 96921665 NPYBQILBEYWIFH-BRJLIKDPSA-N 482.949 4.713 30 1 JJEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1[S@](C)=O 224555151 CQUQPUFUWYQFHE-VTLMBFNKSA-N 473.476 4.545 30 1 JJEF Cc1ccc(S(=O)(=O)OCC2CCC3(CC2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 587611018 ZBFLTCHXWGYHEJ-NZQYTBKXSA-N 494.565 4.997 30 1 JJEF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)C(F)(F)F)c2c1 587649821 LIMGUUJOPVFYRK-UHFFFAOYSA-N 459.261 4.606 30 1 JJEF CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2[C@]12N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962775036 YWSFRZUQPHMQKQ-BVZFJXPGSA-N 471.475 4.856 30 1 JJEF COc1cc(/C=C2\CC/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)ccc1OC(=O)C(C)C 1772637901 DSWCHADNSIAQIP-LKNRODPVSA-N 461.558 4.923 30 1 JJEF N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CCC(F)(F)F)[C@@H]2c2cccnc2)ccc1F 1857607676 BFHNGJNRATZTBK-FCHUYYIVSA-N 482.437 4.964 30 1 JJEF Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C#Cc1cc(-c2cnn(C)c2)c[nH]c1=N 1857618697 XPECPDRNHJBWIQ-UHFFFAOYSA-N 475.474 4.874 30 1 JJEF CC1=C[C@H](CNC(=O)Nc2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 2356308941 KHOIHCRKZYMSBY-FBLLAGFSSA-N 459.594 4.636 30 1 JJEF CC(=O)N1CCc2ccc(N(C(=O)C#Cc3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21 28240506 VNOWYLZHPMASRJ-UHFFFAOYSA-N 477.608 4.645 30 1 JJEF CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccc([N+](=O)[O-])cc3)C2)cc1 28953782 MEZKIIXLYYRZES-AREMUKBSSA-N 482.602 4.805 30 1 JJEF CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)[C@H]1C(=O)O[C@@H]2CCCCCC[C@@H]2C1=O 36140160 VMOMGKUDELVRCK-ZFFYZDHPSA-N 494.613 4.934 30 1 JJEF CN(CCC(=O)N1CCN(c2ccccc2C#N)CC1)CCC1c2ccccc2-c2ccccc21 40421597 KOCSWEVXAKGSRA-UHFFFAOYSA-N 464.613 4.731 30 1 JJEF COCCOc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2nc(C)no2)cc1 96176626 PNWMDXUQYQESNU-DEOSSOPVSA-N 491.544 4.585 30 1 JJEF CN(C)[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 115457153 IKTJCKZXQBIYHS-KDURUIRLSA-N 469.033 4.814 30 1 JJEF CCCCCCCCCCC[C@@H]1C(=O)C(=O)C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587447810 VTQMUEOXJVEUCL-DVHCVUMVSA-N 454.563 4.830 30 1 JJEF CCCc1c(O)ccc2c1O[C@](c1ccc(N(C)C)cc1)([C@H](C)/C=C(C)/C=C/C(=O)NO)CC2=O 587471846 VLJPLTHADNNCIO-VMZCASCVSA-N 478.589 4.915 30 1 JJEF CC(=O)c1cc2c(o1)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(Br)=CC2=O 587679472 GFYOWXAISNWFQZ-RLBGWGEZSA-N 483.131 4.637 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(Nc3ccccc3)C(=O)c3cccnc32)N1 587741907 JADUWZRNJJZWGV-SHACYNPGSA-N 464.338 4.953 30 1 JJEF CCCCCCCCCCC(=O)N1CCN(C(=O)[C@@H]2Sc3ccccc3N(CC)C2=O)CC1 1772634425 AWQBNIASSUDXKN-DEOSSOPVSA-N 473.683 4.715 30 1 JJEF C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@]1(C)CC[C@]24C[C@]25C=CC(=O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@@H]3O 2356558040 JYSDEBLQEOYCMN-QAWGKLBKSA-N 482.661 4.562 30 1 JJEF Cc1ccccc1S(=O)(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1 61942638 LFRKBZPHQHSCBI-GSDHBNRESA-N 473.598 4.531 30 3 JJEF N#Cc1cccc([C@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1 26508912 LHGHKGDNPSLMDX-MHZLTWQESA-N 471.568 4.599 30 1 JJEF C=C1CCC([C@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)N(O)C=O)CC1 26743228 GZISYEQJJGPWOA-MHZLTWQESA-N 494.613 4.859 30 1 JJEF COc1cc(OC)cc(-c2nn(-c3ccc([N+](=O)[O-])cc3C#N)c(=S)n2Cc2ccco2)c1 45167667 IAYHYMHTHYMYTL-UHFFFAOYSA-N 463.475 4.509 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(N(C)C)cc1 59796571 UGBQIZTYNRDNEE-XXINXKOTSA-N 466.578 4.692 30 1 JJEF CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccccc1OC)N=C(C)/C(=C(/O)OCC)[C@H]2c1cccnc1 82047491 PYLQUCKLCGFMFY-UNTOJNPRSA-N 490.556 4.644 30 1 JJEF C[C@H]1[C@H]2C=C[C@@H](O2)[C@@H](C)[C@]1(O)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1 100619485 CHBSQOSRYIWTKH-XRQKCCDGSA-N 472.589 4.924 30 1 JJEF C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(Cl)ncc3n2C2CCC2)nc1)C(F)(F)F 114159392 UZYXKWSHGKZBEI-NSHDSACASA-N 483.903 4.577 30 1 JJEF O=C(CCCCCN1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO 217591149 BSUODNUAOWBMLO-SNAWJCMRSA-N 487.604 4.841 30 1 JJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(N(C)C)cc1 299847166 UGBQIZTYNRDNEE-YYDURBPVSA-N 466.578 4.692 30 1 JJEF C=CCCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(O)[C@@H](C2)N(CC=C)CC[C@]314 504366957 DQQNIOSHMHOPOK-GKIXMTHWSA-N 493.644 4.808 30 1 JJEF biogenic N#Cc1cc(Br)c2[nH]c(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)nc2c1 587168473 XIZNKFFKVHSUQR-UHFFFAOYSA-N 477.340 4.865 30 1 JJEF C=CCNc1nc(N)c([C@@]2(c3ccc(C)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587613499 PFHCSVSWIOXABF-IDISGSTGSA-N 485.565 5.243 30 1 JJEF CC(C)(C)OC(=O)N1CCc2c1ccc(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)c2O 587879327 OHHDODGXGAGRTI-UHFFFAOYSA-N 475.372 4.707 30 1 JJEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c(F)c1Br 587891641 DCFJGKQMBOARCM-UHFFFAOYSA-N 464.549 4.841 30 1 JJEF COc1ccnc(-n2cccc2[C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1C#N 962645891 YSEKHTKAZNASFK-QDPGVEIFSA-N 461.569 4.589 30 1 JJEF CN(C)C(=O)c1cc(C#N)ccc1[C@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772585295 SLOBOXXIVKWPDH-QFIPXVFZSA-N 482.462 4.509 30 1 JJEF C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@@H]([C@@H]12)C3(C)C 2356408883 RNTWRVOBNOJCBC-NHPATBQRSA-N 490.637 4.517 30 1 JJEF N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Nc2ccccc2)cc1 28827272 UMNUNNPKLHIZRK-UHFFFAOYSA-N 465.561 4.733 30 1 JJEF COCC1=C(C)C[C@@H]([C@@H](CO)[C@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 136022931 IJXBMSZEDRDWOR-ZZAKMYAZSA-N 468.634 4.797 30 1 JJEF C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(-c2ccccn2)c1-c1ccccn1 140312521 OVNJQHQYLGJGEB-HNNXBMFYSA-N 462.492 4.915 30 1 JJEF Cc1cc(C)c(-c2nc3c([nH]2)CCN(CCF)C3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150263118 SMKHKVXGCZEDPS-UHFFFAOYSA-N 485.607 4.913 30 1 JJEF COc1ccc([C@@](C#N)(CCCN(C)CC2=c3ccccc3=C[C@@H]3C=CC=C[C@@H]23)C(C)C)cc1OC 169351694 FFGLLAROOBSLKL-WIIJYMMWSA-N 482.668 4.837 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(CCC(=O)OCc2ccccc2)c1 587888528 MOUNWNRCUAJCCG-UHFFFAOYSA-N 481.379 4.775 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)nc1Br 587890032 LLHQXPRWOAWRSV-UHFFFAOYSA-N 476.983 4.624 30 1 JJEF C/C(C#CCN1CCC(n2c(O)nc3ccccc32)CC1)=C\COc1ccc2ccc(=O)oc2c1 1772576991 HRODCZAMHJMQTG-XSFVSMFZSA-N 469.541 4.514 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C 142181853 ROWFSYNHZPRCKO-GJMKNLCBSA-N 484.589 4.785 30 3 JJEF in-vitro COc1cc(/C(C(=O)O)=C(\CC2CCCCC2)C(=O)c2ccc3c(c2)OCCO3)cc2c1OCO2 28103385 KSQCFNHHDWHQFP-CLCOLTQESA-N 480.513 4.887 30 1 JJEF CC[C@H](C)C/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/C[C@@H](C)CC)cc3)CC2)cc1 33505443 MGEOMOMUJUMWRO-VXKWHMMOSA-N 462.686 4.516 30 1 JJEF COc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(C#CCC(C)C)cc4)[C@@H]3C2)cc1 95566825 KWABQMVVYZLQHG-HZFUHODCSA-N 475.633 4.549 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cnn(-c2cccc(C(F)(F)F)c2)c1 95582549 JBVSUEHPEXEDQY-UHFFFAOYSA-N 491.476 4.812 30 1 JJEF Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccc(C)c(C)c3)c3ccccc23)cc1 96938669 OLHGCAADGSVTJJ-JFLMPSFJSA-N 474.586 4.518 30 1 JJEF COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(F)c3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 143668864 XBTJBIPZTGKTKB-VWLOTQADSA-N 498.510 4.915 30 1 JJEF CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCC3)cc1)C2=O 299865855 UTVCDZCTKZXXDB-ULJHMMPZSA-N 450.535 4.618 30 1 JJEF CC(C)(C)OC(=O)NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897603 LRMPRGPZZDWODU-UHFFFAOYSA-N 453.391 4.790 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 587918160 DPEQXSYLAXOABE-UHFFFAOYSA-N 490.021 4.922 30 1 JJEF C=CCc1cc([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc(OCC)c1OCC 962647741 YIUFAJVZYQKXCK-UTKZUKDTSA-N 465.468 4.799 30 1 JJEF C[C@@H]1CN([C@H](C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c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c1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1cccc(Cl)c1 45252901 SDQLBDRXSGIPPW-UHFFFAOYSA-N 454.910 4.618 30 1 JJEF Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cc(Cl)cc(C(N)=O)c3)CC2)n1 64539881 SAUZDBSPSHBLOV-UHFFFAOYSA-N 476.968 4.591 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1Oc1ccc(F)cc1 95581233 JIOCUCAXXQVZEJ-UHFFFAOYSA-N 468.491 4.934 30 1 JJEF CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc([C@H](C)CC)c2oc(=O)c(C(=O)OC)cc2c1 95595680 JJAFWZKNGVFHDU-FATZIPQQSA-N 493.556 4.624 30 1 JJEF O=C(O)/C(O)=C/C(=O)c1cc(Cc2ccc(F)c(Cl)c2)cn(Cc2ccc(F)c(Cl)c2)c1=O 102989712 AHDZXLAYBVKMST-NKVSQWTQSA-N 494.277 4.782 30 1 JJEF N#CCc1ccc2c(c1)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573590 SXDOUUPNDXLYPW-SVEHJYQDSA-N 459.457 4.908 30 1 JJEF CC1=C(SCCO)C(=O)c2ccccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587841380 ANGDAUAIIMLVGN-IPQOISQHSA-N 462.384 4.562 30 1 JJEF C/C(O)=N\c1cccc(-c2ccnc3c2C[C@](C)(/C(O)=N/c2cccc(NS(C)(=O)=O)c2)O3)c1 61905158 WBXXEOXXABEGGR-XMMPIXPASA-N 480.546 4.710 30 3 JJEF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1OCCCO 96176915 FTEYGMBWLUWRJJ-QFIPXVFZSA-N 478.570 4.696 30 1 JJEF CCCOC(=O)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F 103204894 GEPBJIDNKUDABR-UHFFFAOYSA-N 493.663 4.915 30 1 JJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccc(Br)cc1)=CCC[C@@]1(C)O[C@@H]21 1857610961 YQMDOIJLTQEIAT-CEAKVZOGSA-N 473.363 4.761 30 1 JJEF CC1(C)C[C@@H]2[C@](C)(CC1=O)C(=O)C=C1[C@@]3(C)C[C@H](O)[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 2356663836 XUTQPHXQIAVXGA-ZGPOPWIRSA-N 484.677 4.677 30 1 JJEF COc1cccc(/N=C(\O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)c1 20154339 DAQCONNCHKSNOK-QGZVFWFLSA-N 495.420 4.697 30 1 JJEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2n1 28251621 HQXPXGJTRAVSEJ-FDJWOJMMSA-N 454.482 4.668 30 1 JJEF CCN(CC)CCO/N=C1/C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21 40566768 WRSOMOVYVNWVSE-LHLOQNFPSA-N 455.356 4.833 30 1 JJEF C=C(C(=O)O[C@H]1C(=O)C2=C(C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@H]2[C@]1(C)O)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1 138852835 FLMOJAVDPIWHCR-PCURBGTGSA-N 494.628 4.775 30 1 JJEF CC(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)[C@@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@@](C)(O)C2)C1=O 238780216 BMTORNFHNMDAAJ-IBLLHHGFSA-N 472.622 4.547 30 1 JJEF CC(=O)c1cc2c(o1)C(=O)C(Br)=C[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587686065 VOZFHTGADZEBNE-LILOVNGRSA-N 483.131 4.637 30 1 JJEF C[C@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(C#N)c(-c2cc(Cl)ccc2C2CC2)cc1=O 1772639959 FWVQBGXUHYWJAU-CQSZACIVSA-N 461.905 4.816 30 1 JJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1Oc1cccc2cccnc12 1911582034 YBVRDYYPMSHRIF-JFKJDLBZSA-N 477.601 4.598 30 1 JJEF CC=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)C(=O)[C@H](C)C(=O)CC 2356328269 QWFMDHKSLNZZQY-KMLWRENCSA-N 462.671 4.967 30 1 JJEF CC[C@]1(c2cccc(Oc3cc(C(=O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O 13523532 URHZTVLIGQRUFI-HHHXNRCGSA-N 456.546 4.605 30 1 JJEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1C#CC1(O)CCCCC1)c1ccc(C#N)cc1 13554085 GOQKNURHCDAYKJ-HHHXNRCGSA-N 450.542 4.516 30 1 JJEF N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1 49803636 XHNROVWJZRHLIY-UHFFFAOYSA-N 483.553 4.594 30 1 JJEF O=C(/C=C/c1ccc(Cl)cc1)COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O 72120315 PPCKKXWTQPSXNN-FPYGCLRLSA-N 464.857 4.892 30 1 JJEF C=C(C(=O)O[C@@H]1C(=O)C2=C(C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@H]2[C@]1(C)O)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1 238778330 FLMOJAVDPIWHCR-HBIADTFZSA-N 494.628 4.775 30 1 JJEF CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1 299862011 JAJAOKMIQIXVIP-RUZDIDTESA-N 493.625 4.924 30 1 JJEF Cc1ccc(S(=O)(=O)/N=C/c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587895027 BRMPAEFPVZSNFI-STBIYBPSSA-N 499.419 4.820 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@]3(O)c3ccoc3)[C@]21C 685935963 QXKHBVSTPRHRQV-MZHMCYGBSA-N 466.574 4.522 30 1 JJEF biogenic,in-vitro CN1CCc2c(Br)cccc2[C@@]1(C)[C@@H](C#N)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 963280716 OQCKAGQDLIFFBW-OFVILXPXSA-N 481.243 4.759 30 1 JJEF Cc1ccc(S(=O)(=O)N2[C@H](c3ccc(C#N)cc3)CC=C(C(=O)O)[C@@H]2c2ccc(F)cc2)cc1 1857546821 PHLWWAWGAURFJY-DQEYMECFSA-N 476.529 4.894 30 1 JJEF CC(=O)O[C@H]1C[C@]2(C)[C@@H](c3ccoc3)C[C@@H]3O[C@@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12 2356384881 PIWQSPSJNTWMFV-UKRAOUFESA-N 482.573 4.659 30 1 JJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H](OC(=O)C=C(C)C)[C@]21C 2356662445 QQJCMJHTWPMGCB-PEHWAVGFSA-N 460.611 4.951 30 1 JJEF CCCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1 3190528 ZJIXQBUMCMCDJO-PAHSPFOQSA-N 451.522 4.615 30 1 JJEF biogenic C=C1C=C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O 28864487 XBAKGFNQGKSSEE-LMSSTIIKSA-N 492.575 4.864 30 1 JJEF Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3ccc(Cl)c(C(N)=O)c3)CC2)n1 64526561 UXRFRQBRUGBAOV-UHFFFAOYSA-N 476.968 4.591 30 1 JJEF O=C(NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F 73331269 GQRUPIFZDHHYIQ-UHFFFAOYSA-N 454.186 4.916 30 1 JJEF Cc1ccc(/N=C/c2c(C)nn(-c3ccccc3)c2O)cc1CN1C(=O)c2ccccc2C1=O 104693202 IKGBVTOAISFFQZ-RWPZCVJISA-N 450.498 4.742 30 1 JJEF N#Cc1cc(Br)c2[nH]c([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc2c1 587108803 WMGHGRLABVIRAX-HNNXBMFYSA-N 499.312 4.742 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc2oc(S)nc12 587896362 LRHZTMGVWOWHBR-UHFFFAOYSA-N 470.175 4.896 30 1 JJEF CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2cccc(C(=O)O)c2)cc1 1857549372 TYDWZNFVLAKNOO-UHFFFAOYSA-N 450.539 4.589 30 1 JJEF CC(C)COc1ccc2c(c1)CN1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]1C2 1857636625 DAXAACHOCYPQMX-FQEVSTJZSA-N 459.493 4.670 30 1 JJEF CC1(C)CCc2cc(C3=C(O)C(=Cc4ccc(O)c(C[C@@H]5OC5(C)C)c4)OC3=O)c(O)cc2O1 2356744277 RAOGYWAOLSSRJR-QFIPXVFZSA-N 464.514 4.788 30 1 JJEF CCOc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21 71296913 CHMAJIUUNYDRFK-UHFFFAOYSA-N 489.494 4.607 30 1 JJEF CN(C)c1ccc(/C=C2/CCC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1 169352056 RMXPZACONAODOR-MGYAYREDSA-N 450.495 4.855 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1coc2cc(Br)ccc2c1=O 587884519 NYUHNDDLTIRYDE-UHFFFAOYSA-N 465.130 4.573 30 1 JJEF Cc1nc(N(C)c2ccc(OCCN3CCN(Cc4ccccc4C#N)CC3)cc2)c2ccccc2n1 653740678 MZSSBZLREYJKCM-UHFFFAOYSA-N 492.627 4.774 30 1 JJEF CC(C)OC(=O)c1c(/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccccc2)sc2c1CCCC2 653837779 ANDJXZSQVXZUAM-HNHDZATFSA-N 472.588 4.803 30 1 JJEF C#CCN(Cc1ccc2cccc(O)c2n1)[C@H](C#N)CCC1CCN(Cc2ccccc2)CC1 1772616420 DMOLFVGCLPCFQX-MHZLTWQESA-N 452.602 4.960 30 1 JJEF C=C1[C@H]2[C@H](O)C[C@]3(C)[C@H](CC=C4[C@@H]5[C@](C(=O)OC)(CC[C@H](C)[C@]5(C)O)CC[C@@]43C)[C@]2(C)CC[C@H]1O 2356430567 VWJSNOPYPVUARG-SKEARWEFSA-N 486.693 4.794 30 1 JJEF N#Cc1ccccc1CN1CCN(c2ncc(C(=O)Nc3cccc(OC(F)(F)F)c3)s2)C1=O 205208061 AYFGGLKLHDBNKJ-UHFFFAOYSA-N 487.463 4.608 30 3 JJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#C[C@@H]2O[C@@H]2C(C)(C)O)C[C@@H](O)C[C@@H]1O 38791794 JZEVIVBNTLIMOV-GQVVMTTESA-N 454.651 4.695 30 1 JJEF COCCc1nnc(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)ccc2C2CCC2)[nH]1 150262883 OBQQQHGMLZUYFO-UHFFFAOYSA-N 487.579 4.901 30 1 JJEF C=C(C)[C@@H](O)C[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35C[C@@H](O)[C@]12C 255205049 CZTUUAKNZRBSHH-MLUGZGPASA-N 470.650 4.769 30 1 JJEF C#CCC1(c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)CCCCC1 586877927 XHZSJRHIJRBZDZ-UHFFFAOYSA-N 480.551 4.759 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cc(C(=O)C(F)(F)F)[nH]c12 587892313 GDPMXBCBTAUWQX-UHFFFAOYSA-N 453.247 4.930 30 1 JJEF COc1cc2c(cc1OC)[C@@]1(CCCCc3ccc(B4OC(C)(C)C(C)(C)O4)cc31)N(C)[C@H](C)C2 962633424 TWHDJRNDAYIFBA-XBBWARJSSA-N 477.454 4.849 30 1 JJEF CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2[C@@]12N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962775047 YWSFRZUQPHMQKQ-IQGLISFBSA-N 471.475 4.856 30 1 JJEF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(N1)C(=O)C(Cl)=C(Cl)c1ccccc12 963170577 BDXDEAZBMQMFIA-LIRRHRJNSA-N 476.665 4.930 30 1 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JJEF O=C1/C(=C/c2c[nH]c3ccccc23)Oc2c1ccc(OCc1ccccc1)c2CN1CCNCC1 95558326 WPCAFUUVDWYWAL-YUMHPJSZSA-N 465.553 4.768 30 1 JJEF COc1cc(F)cc(N(CCCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204169493 NSRRVSVPEXCSGE-LJQANCHMSA-N 485.567 4.552 30 1 JJEF COc1cc(OC)cc(N(CC#Cc2cccnc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219377287 CKXQGKOTLUERBE-UHFFFAOYSA-N 476.540 4.632 30 1 JJEF COC(C)(C)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223694275 KXCHKVAWHSRSSX-NRFANRHFSA-N 457.603 4.512 30 1 JJEF C[N@+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2 254086019 CSYZZFNWCDOVIM-IROWRPIMSA-N 484.616 4.996 30 1 JJEF C=C(C)[C@@H]1CC[C@]2(CO)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 255269452 SXZUSFVVINPQRT-IOQFLKSOSA-N 474.726 4.940 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@@H](C#N)C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@]23O[C@H]13 587385223 CDWUYCLTEPJYRN-PERLHAERSA-N 476.617 4.566 30 1 JJEF 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CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccccc1Cl 29127163 FECHNUPKACCYKV-MRHNGCOYSA-N 499.954 4.874 30 1 JJEF N#Cc1nc(NCc2cccc(-c3cc(Cl)cc(Cl)c3)c2)c2ncn(CCCO)c2n1 40954252 BABOXQWWOWUXJX-UHFFFAOYSA-N 453.333 4.666 30 1 JJEF Cc1cccc(-c2nc(NCCc3cccc(F)c3)ncc2C(=O)N(CCC#N)CCC#N)c1 82145706 WNQAQYRQSVUAML-UHFFFAOYSA-N 456.525 4.515 30 1 JJEF COc1cccc(OC)c1CNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccc(C#N)cc2)n1 82158744 DTAXBKYVVYTAEO-KDURUIRLSA-N 485.588 4.763 30 1 JJEF C/C(N[C@H](CO)CC(C)C)=C1\C(=O)CC(C)(C)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587746582 HITDKGSSBMZONO-LTTCZKLHSA-N 495.477 4.977 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Sc2ncccc2CO)cc1 587897173 WEADXHJIVUQSOM-UHFFFAOYSA-N 457.382 4.742 30 1 JJEF CC=CC=CC(=O)N1CC[C@]23c4ccccc4N[C@@H]4Nc5cccc6c5[C@]42CCN([C@@H]6[C@@H]2OC2(C)C)[C@@H]13 2356680597 NGWRTMWKLOPVRM-WJCYJBJQSA-N 494.639 4.668 30 1 JJEF C=C[C@@]1(C)CC(=O)C2=C(O[C@H]3O[C@](C)([C@@H]4C[C@H]5[C@@](C)(CCC[C@@]5(C)O)CC4=O)C(=O)[C@@]23C)[C@@H]1C(=C)C 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CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1[S@](C)=O 212173522 CQUQPUFUWYQFHE-PPGPUPIYSA-N 473.476 4.545 30 1 JJEF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(C#N)cc(Br)c4[nH]3)CC2)cc1 586954704 HYWVXNLUJNJHFI-UHFFFAOYSA-N 487.423 4.889 30 1 JJEF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc(Cl)nc(C#N)c5[nH]4)c3n2)cnn1C 587128893 FGCOUCCKOSUMGB-UHFFFAOYSA-N 493.909 4.800 30 1 JJEF CC(=O)c1ccc(NC(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)o2)cc1 587890966 ZZCPSIQKYYLTBZ-UHFFFAOYSA-N 469.324 4.752 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)Nc2ccsc2C(=O)O)cc1 587897486 GDFYSYRUIRXQLG-UHFFFAOYSA-N 487.364 4.716 30 1 JJEF CC(=O)Nc1cccc(-c2ccc(C3(C(=O)Nc4ccc(C(=O)NO)cc4)CCCC3)cc2)c1 1911584098 JDGWNZXLCXQQGK-UHFFFAOYSA-N 457.530 4.882 30 1 JJEF CC[C@H](OC)C(=O)C[C@H](C)C1=CC(=O)[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3 2356391518 ZNEIZIILBKVNOT-PAXLTHSQSA-N 472.666 4.798 30 1 JJEF C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]1CC1=C2O[C@H](C(C)(C)O)C[C@@]2(C)C(O)=C(C(=O)[C@H](C)CC)C1=O 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CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(=N)N2)c2cc(-c4ccnc(F)c4)ncc2O3)c1 1857772516 PDUFHZBQYWZWIP-MHZLTWQESA-N 463.472 4.620 30 1 JJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@](C)(OC)[C@@H](C(=O)OC)[C@@H]3C2=CO1 2356795826 MMNHSLPZGWTKPU-UEHCWCPDSA-N 462.970 4.966 30 1 JJEF C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@](=O)c2ccccc2)c(Cl)c1 13761127 UYKAAMQABIZOIG-YTTGMZPUSA-N 461.974 4.691 30 1 JJEF CCc1cccc(N(C)/C(N)=N/c2cc(Br)cc([S@](C)=O)c2Br)c1 27426381 ZBKFVIJWQHLDHD-XMMPIXPASA-N 473.234 4.594 30 1 JJEF COc1ccc2cc([C@@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@@H]3C(=O)NCCC#N)ccc2c1 82210309 OOALUQJNLDIRKI-LNYUQPRGSA-N 491.632 4.548 30 1 JJEF COc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(C#N)cc4CC3)CC2)c1 102196713 BMFWFJCGDHHUGP-HANBVMKZSA-N 457.618 4.746 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc(I)c2)N1 587737225 DFDYBTHMHXJADA-VOJFVSQTSA-N 485.138 4.884 30 1 JJEF Cc1ccc([C@@]2(c3ccc(C#N)cc3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)nc1 962917760 GLHZXMRAKUMSRM-WNJJXGMVSA-N 477.520 4.650 30 1 JJEF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1cccc(C#N)c1Cl 963061095 AATABIKXNMKEGV-MZLICYQSSA-N 495.963 4.780 30 1 JJEF N#CCCCN1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1 1772589641 FJTSVVCGPJSWHR-UHFFFAOYSA-N 469.467 4.502 30 1 JJEF COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCC([C@H](OC)c2ccc(F)cc2)CC1 1857620878 XKPGFGZRQXWZBZ-RUZDIDTESA-N 474.536 4.957 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2356458281 KHHCHMMZQMHIEE-DWHNSFSCSA-N 494.632 4.625 30 1 JJEF CC1=CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(C)C4=C(CC[C@]23C)[C@@H]2O[C@@]23C=CC(=O)OC(C)(C)[C@H]3CC4)OC1=O 2356758857 MDDFQCOHRNRWDJ-PCJVTFPHSA-N 496.644 4.951 30 1 JJEF COc1cc([C@@H]2CC(=NOC(=O)c3ccccc3O)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O 95561069 KFBNBWCIFRUZEZ-SFTDATJTSA-N 492.528 4.542 30 1 JJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)CCN2CCCCC2)[C@@]13C(=O)O 101350262 KWFPARPJXDMLBP-MAOLSGMTSA-N 485.665 4.720 30 1 JJEF O=C(CCCCCCCCOc1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1)NO 103224837 KMRJINQRIPNPGE-UHFFFAOYSA-N 484.622 4.810 30 1 JJEF CCc1cc(C)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2c([nH]1)COCC2 150227115 WCPUOOZFROIMKZ-UHFFFAOYSA-N 454.574 4.912 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C(=NNc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1)O2 587388570 DGHOGDWXBKSHJN-SANMLTNESA-N 487.516 4.625 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O[C@@H](C(=O)O)c2ccccc2)cc1 587886029 IXPHDEIEFROOGI-XMMPIXPASA-N 468.336 4.909 30 1 JJEF CNCc1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772629376 HEKSSGLSQSFVPA-JOCHJYFZSA-N 454.452 4.527 30 1 JJEF Cn1cncc1[C@@H](OCc1c(-c2ccc(F)c(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 13587373 ZGQAAHNNGHYZAB-VWLOTQADSA-N 487.922 4.628 30 1 JJEF C=C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O 36489528 UFXIZCQEFAYYDJ-XYPQWYOHSA-N 460.570 4.688 30 1 JJEF Cc1[nH]n(C(C)C)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 40950497 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COC(=O)c1cc(C#N)ccc1[C@H]1C(C(C)=O)=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772646911 QORCQWFYHKOYOE-NRFANRHFSA-N 471.435 4.840 30 1 JJEF COc1ccc(C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(=O)N[C@@H](C#N)Cc2ccccc2)cc1 1857541957 LAXRPVSMHNUJNR-VJTSUQJLSA-N 481.518 4.751 30 1 JJEF C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)CC(=O)[C@]23OC(=O)C=C[C@H](O)CCC[C@H](C)CC=C[C@@H]3[C@H]1O 2356357460 JENNZALRPUAJST-GQJIKOEKSA-N 478.629 4.583 30 1 JJEF CCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)C=C(C(=O)OC)C[C@@H]1OC(=O)C(C)C 2356589300 DCNGKHYFDMTXIY-QNWVGRARSA-N 482.614 4.678 30 1 JJEF CC1=C(C)C(=O)O[C@H]([C@@H](C)C2=CC[C@@H]3[C@]2(C)CC[C@H]2[C@@]3(C)C[C@@H]3O[C@@]34[C@H](O)C=CC(=O)[C@]24C)C1 2356683614 BAGOUUCPVWPZKD-RCVUXXLVSA-N 466.618 4.691 30 1 JJEF C=CCNc1nc(NCC=C)nc(N2CCC(N[C@@H](c3ccccc3)c3ccc(F)cc3)CC2)n1 13650724 CGEOPXSKCYZBCZ-DEOSSOPVSA-N 473.600 4.555 30 1 JJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)Cc2ccco2)[C@@]13C(=O)O 101342965 ZZXXIBWXPIMIJQ-PJHTXSNGSA-N 454.563 4.680 30 1 JJEF C#CCN(Cc1nc2ccc([C@H](N)N=O)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190869 PKLCUZZJVQEMOP-AREMUKBSSA-N 465.513 4.671 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NS(=O)(=O)c2ccccc2)c1 587896729 NDXZUTRZMZEPCM-UHFFFAOYSA-N 473.381 4.505 30 1 JJEF C#Cc1cccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)c1 963817370 MFOKVXWTYMREAI-MHZLTWQESA-N 464.521 4.523 30 1 JJEF Nc1ncc(C#Cc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)cn1 14957129 RZYAXQPODGDVBT-UHFFFAOYSA-N 465.479 4.720 30 1 JJEF CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H]2C/C(=C\CCCC(=O)OCC(=O)c3ccccc3)C[C@@H]2C[C@H]1O 33956087 CZUMMMDKQYRZDP-YJQWOUPXSA-N 478.629 4.883 30 1 JJEF world CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)C(=O)C(=O)[C@](C)(O)C[C@H]4[C@]3(C)CC[C@@]21C 39035456 ZLROKAXZXKRKFU-IHBTUXGXSA-N 450.575 4.716 30 1 JJEF COc1cc(-c2cccc(C(=O)/C=C/c3c(Cl)nc4sc(C)nn34)n2)cc(OC)c1OC 473112057 COEFHZGAVSSTRN-CMDGGOBGSA-N 470.938 4.737 30 1 JJEF CC(=O)c1cc2c(o1)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(Br)=CC2=O 587679321 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CC(=O)O[C@@H]1C[C@@H]2[C@](C)([C@@H](O)C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]23C)[C@@H](C=O)[C@@H]1C(C)=O 28969776 CITMISFQWNZYKB-KOWBMCPZSA-N 460.655 4.978 30 1 JJEF COc1ccc(CCNc2ncc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c(-c3ccc(C#N)cc3)n2)cc1 82159806 BWCMTNHVQQQUMR-BGYRXZFFSA-N 469.589 4.797 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 607737381 NTIQDVXBXGAVJL-MPZZESAYSA-N 480.649 4.747 30 1 JJEF biogenic COc1cccc2c3c(cnc12)CCN[C@@]31/C(=C\c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21 963058530 PMZINOSBXTVJBQ-UWTASOAKSA-N 463.493 4.821 30 1 JJEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1C[C@@]2(C)[C@@H](CC(=O)OC)C(C)(C)C1=O 2356585940 GRMAXLFTAGYMEP-UQQHPYQZSA-N 470.562 4.562 30 1 JJEF C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@@H](O)C(=C)C)ccc(O)c4c(=O)c3c2[C@@H]1OC(C)=O 2356866954 VPPUNOXCKFHURD-YBPQSNLQSA-N 464.514 4.629 30 1 JJEF Cc1cc(COc2cccc([C@@]3(C(=O)N(C)Cc4ccccc4)C[C@H]3C(=O)NO)c2)c2ccccc2n1 29134920 HHOVOSIJHJQMCK-YZNIXAGQSA-N 495.579 4.544 30 1 JJEF CN(C)CCCNc1nc(N/N=C/c2nccn2Cc2cccc(Cl)c2Cl)nc2ccccc12 84653123 KEUIWSBXTJFCBH-WKULSOCRSA-N 497.434 4.991 30 1 JJEF CCCCCCCCCCOC(=O)[C@H](CCCCN1C(=O)CCC1=O)N1CCCCCC1=O 84687475 KHBIKZFGYJYFBF-QFIPXVFZSA-N 464.647 4.761 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1C1CNC1 95580707 DALLVVZPMIJLII-UHFFFAOYSA-N 481.386 4.601 30 1 JJEF CNc1ncc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)cn1 143967581 FEYMWTKZTZABTA-UHFFFAOYSA-N 490.489 4.992 30 1 JJEF N#Cc1cc(Br)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1 148612074 ONLFWKIEMKGZBZ-UHFFFAOYSA-N 489.299 4.699 30 1 JJEF C=C(C(=O)c1ccc(OC)cc1)[C@H](OC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 299862988 OGIADTOXJONWGX-QHCPKHFHSA-N 462.414 4.849 30 1 JJEF O=C1c2ccccc2C(=O)c2c1ccc1nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c21 586911221 WTSXWYUXIMPOPV-DEOSSOPVSA-N 456.542 4.988 30 1 JJEF N#Cc1cc(Br)c2[nH]c(-c3ccccc3CS(=O)(=O)c3ccccc3)nc2c1 586921319 GLRBADVFPWTMNE-UHFFFAOYSA-N 452.333 4.838 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCC(=O)c2ccccc2)cc1 587886154 JOKLBRPZMHQMGK-UHFFFAOYSA-N 451.353 4.999 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ccccc2)c1C(F)(F)F 587891977 VCTBISXRTBCONQ-UHFFFAOYSA-N 452.263 4.908 30 1 JJEF COc1ccc2c(c1OC)[C@]1(/C(=C(\C)Nc3ccccn3)C(=O)c3ccccc31)N(C)[C@H](C)C2 962637021 OFAFRLFRYNKDFA-DIAKETSMSA-N 455.558 4.801 30 1 JJEF O=C1/C(=C\c2ccccc2[N+](=O)[O-])[C@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2ccccc21 962975781 MSDOSQYSAYINQZ-YUNFJFRGSA-N 496.853 4.649 30 1 JJEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CCc1ccccc1)c1ccccc1OC[C@H]1CO1 963614151 WIQNOJAYUUECPS-APLXEUBXSA-N 459.586 4.892 30 1 JJEF C[C@@H](/C(O)=N/Cc1c(F)cccc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2110672 FHZRIROWYFCPID-RKNYENMMSA-N 468.916 4.541 30 1 JJEF biogenic CCCCCCCCCCCCCCN1CC(=O)N(Cc2ccc(-c3noc(=O)[nH]3)cc2)CC1=O 49784027 DSTUTXCSUUHXED-UHFFFAOYSA-N 484.641 4.902 30 1 JJEF C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@@H](C(N)=O)[C@H](O)[C@](C)(N)[C@@H]5CC[C@]43C)[C@H]12 71316695 YJMQUKWGQVPHMD-XBWUDCNASA-N 484.725 4.606 30 1 JJEF CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCN(C)C 84671311 DRBYRIHQPVZFMW-UHFFFAOYSA-N 455.921 4.931 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(Cl)c(C#N)c(Cl)c1 473228933 WQYHUGYKFYDFNH-UHFFFAOYSA-N 463.277 4.864 30 1 JJEF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C#N)cc(Br)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240305 SHVGQSJLFMPPNZ-GZOOOWMASA-N 475.387 4.752 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(C#N)c(=O)n(C3CCCCC3)c1)(c1ccccc1O)O2 587401735 WSMIJEBZTRXDCN-MUUNZHRXSA-N 469.541 4.730 30 1 JJEF COc1cc2c3c(c1)O[C@@]1(C[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]41)[C@@H](C2)C3=O 587452416 ULYRGODGIWKTNN-ATYUIACPSA-N 462.586 4.684 30 1 JJEF CN(Cc1ccccc1)C(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879944 MCCFCGXYSKNNQS-UHFFFAOYSA-N 465.380 4.976 30 1 JJEF N#CC[C@@]1(c2ccc(Br)c(F)c2F)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962661838 IEFGFWWOMQIZFM-GOTSBHOMSA-N 486.316 4.531 30 1 JJEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(Br)cc4)C[C@@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1772571039 WICQHAAKGNFJBS-ZTNCUKJMSA-N 489.362 4.524 30 1 JJEF Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(C(F)(F)c3cc(F)ccc3F)CC2)c1=O 1857571167 HKTGABZFPPVTFS-UHFFFAOYSA-N 498.480 4.796 30 1 JJEF CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2C2CCCCC2)cc1 1857753077 AIGJETXQUZWZQA-HSZRJFAPSA-N 463.530 4.862 30 1 JJEF COCC1=C(C)C[C@@H]([C@H](CO)[C@@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O 2356641204 IJXBMSZEDRDWOR-ONCIYYFQSA-N 468.634 4.797 30 1 JJEF CNc1nc2cnc(Nc3cccc(/N=C(\C)O)c3)cc2n1-c1cc(OC)c(OC)c(OC)c1 82082899 ZLWIRFMPUXQKEZ-UHFFFAOYSA-N 462.510 4.840 30 3 JJEF C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1OC)CC2=O 14711650 XOPDZJVJVVORSL-IQMFZBJNSA-N 456.535 4.804 30 1 JJEF biogenic N#Cc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2cc1C(F)(F)F 587087401 PSYLZLHXUKZKSI-UHFFFAOYSA-N 455.183 4.536 30 1 JJEF CCCCCCCCCCC[C@@H]1C(=O)C(=O)C[C@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)C1=O 963224949 IREBYLQLCWKUQE-VRXRKKKCSA-N 492.616 4.677 30 1 JJEF N#Cc1ccc([C@H]2SCC(=O)N2NC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2)cc1 1857548730 LRLNSTYXDPJRNA-RUZDIDTESA-N 456.502 4.765 30 1 JJEF C=C(C)[C@H]1C[C@@H](O)[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4C5=CC(=O)[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356572313 XGIBCWOSTMRYAN-LZHLZBOKSA-N 456.667 4.677 30 1 JJEF Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)c3cccc(C#CC(C)(C)O)c3)c(C)o2)c1 12122215 XYUNAOAHAKIPHN-UHFFFAOYSA-N 497.551 4.856 30 1 JJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C1/[C@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 169308141 QNCNCHBOPZBLDS-QATOTINQSA-N 462.583 4.842 30 1 JJEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(Nc2ccc(F)cc2)CC1 222077518 KTPIXXGBGBZDJI-UHFFFAOYSA-N 450.493 4.667 30 1 JJEF N[C@H](CNc1nc(-c2ccncc2)nc2c(C#Cc3cscn3)csc12)Cc1ccccc1 223673093 QGNRSPYHTHEPCX-FQEVSTJZSA-N 468.611 4.592 30 1 JJEF C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cccc(Cl)c2OC)(c2ccccc2)CC1 253689627 OMVZWNFXQRGZRL-KJDSRRNHSA-N 456.970 4.871 30 1 JJEF CCCCCC/C=C\CCCCCCCC(=O)OCCCO[P@](=O)(O)OC[C@H](N)C(=O)O 473134811 CZDMDSMYEOVSIH-AQWUKCDYSA-N 479.551 4.723 30 1 JJEF CC(C)n1cc([C@@]2(c3ccccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O 587771339 FYDPWHXJNQNYAH-BZQUYTCOSA-N 496.380 4.734 30 1 JJEF COc1cccc([C@]2(c3ccc(C#N)cc3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)n1 963199072 VTRCXGRTXRQTRZ-HXOBKFHXSA-N 487.865 4.525 30 1 JJEF CC[C@H](OC)C(=O)C[C@H](C)C1=CC(=O)[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@H](CO)[C@H]1CC3 2356391519 ZNEIZIILBKVNOT-TVZKKDECSA-N 472.666 4.798 30 1 JJEF COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1/N=C/c1c(C)nn(-c2ccccc2)c1O 17723208 AUSHKZQFDAGORY-WGOQTCKBSA-N 476.558 4.755 30 1 JJEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 104075798 XWVFIMGMNIHZHA-ARRLKYBNSA-N 491.540 4.815 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C=CC(=O)[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]43[C@]12C 253986856 IYBDWVUOOFQLSF-VDFZAMKBSA-N 482.573 4.561 30 1 JJEF C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccc(C(F)(F)F)cc1 254013528 SZDYEHSXJSNLDA-WHCIUHEFSA-N 481.467 4.531 30 1 JJEF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)[C@H]1C=C[C@@]2(Br)[C@H]2C=C(Br)C(=O)[C@@H]12 587496022 HJGNDAWJUQVXHN-ITPGPPHISA-N 490.191 4.697 30 1 JJEF N#Cc1cc2c(nc1N)Oc1ccc(Cl)cc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552787 SNCQHEHVVIBDFR-QFQXNSOFSA-N 483.867 4.906 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccn(C(=O)c3ccccc3)c2n1 587889119 GBLPFEYVADTEAP-UHFFFAOYSA-N 462.336 4.742 30 1 JJEF CCOC(=O)c1sc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1N 587898066 BJGQKHNVFHKMQU-UHFFFAOYSA-N 461.370 4.677 30 1 JJEF Cc1nc([N+](=O)[O-])cn1C/C(=N/OC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1 1857647867 FEAQZSVCJLIXAZ-QJOMJCCJSA-N 477.702 4.777 30 1 JJEF N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(c3cccc(Cl)c3)C2=O)cc1 13589495 ASJFFPIKUVTYEV-HHHXNRCGSA-N 481.987 4.704 30 1 JJEF COc1ccc(CC[C@]2(C3CCCC3)CC(=O)C(Sc3nncn3C)=C(O)O2)cc1Cl 38147922 GCXCWRFPXMMGIU-JOCHJYFZSA-N 463.987 4.848 30 1 JJEF CC(=O)OCC/C(COC(C)=O)=C(\C[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@@H]1CCC[C@@]21CO1)OC(C)=O 40656238 HFNANQHCAJVQDV-HFHITGLDSA-N 464.599 4.722 30 1 JJEF CCCCCCCCCCCCCCCCS(=O)(=O)NCCCN(CCCN)CCCN 43543977 ILLFWCPMJJCJJY-UHFFFAOYSA-N 476.816 4.777 30 1 JJEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1O 49036666 GLFRJKSLIHWNGU-QHKWOANTSA-N 472.493 4.884 30 1 JJEF N#CCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82197310 XICVXNNKEGDGFS-URLMMPGGSA-N 495.623 4.545 30 1 JJEF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CCCCc1cnc(/C=N/O)c(O)c1)CC2 95572312 VDXHTEKISBGZFG-ZOODIOSSSA-N 461.562 4.583 30 1 JJEF C=C(C(=O)OCc1cn(Cc2ccccc2Cl)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 103248224 SSPAIQQXRJQVCY-KLHJMIIUSA-N 453.970 4.921 30 1 JJEF COc1cccc(CCSc2nc(N3C[C@H](C)O[C@@H](C)C3)c3c(c2C#N)CC(C)(C)OC3)c1 219269822 DGKPAYDCADKTIT-ROUUACIJSA-N 467.635 4.762 30 1 JJEF CN1CCC[C@@H]1Cc1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886969 XPOQARIQMAUDMT-OAQYLSRUSA-N 454.401 4.822 30 1 JJEF O=C[C@H](c1nc2ccccc2s1)[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963182631 PHYMLSCSXPZXRM-UXEPBGEESA-N 454.857 4.591 30 1 JJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)[N+](=O)[O-])C[C@@H](O)C[C@@H]1O 27216226 UFVJSMFUFKQHTE-SCZWKXQFSA-N 461.643 4.960 30 1 JJEF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccccc1C 29126930 SCFPGRKJYDQUDT-NVIKKKOISA-N 479.536 4.529 30 1 JJEF N#Cc1ccc(CN2C(=O)c3ccccc3[C@]2(O[C@H]2CC[C@@H](O)C2)c2ccc(Cl)cc2)cc1 66128778 BHESVQHCNZWXAO-QSEAXJEQSA-N 458.945 4.999 30 1 JJEF O=S(=O)(/N=C(\O)Nc1ccc(C(F)(F)F)cc1)c1ccc(OCCCN2CCCCC2)cc1 84633975 XGYQYWGFJTZEKG-UHFFFAOYSA-N 485.528 4.675 30 1 JJEF C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1CN(c3ccccc3)C[C@]12C(=O)CF 141743249 SAPRMHTYJTVTNH-PNUMOUSNSA-N 499.573 4.577 30 1 JJEF C=C1CCC[C@@H]2Nc3c(F)cc(Br)cc3[C@]12CCNS(=O)(=O)c1ccc(F)cc1 169347580 XDPPPAHJQMYMPT-FPOVZHCZSA-N 483.378 4.868 30 1 JJEF N#Cc1ccc([C@@]2(c3ccncc3Cl)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962703327 IFAFFYSVODVORQ-UNMCSNQZSA-N 475.829 4.655 30 1 JJEF COC1=CC(=O)c2cc(Cc3ccc(O)c(OC)c3)c(C)c(-c3ccc(O)c(OC)c3)c2C1=O 38842568 PVIVJQUHLNWCNX-UHFFFAOYSA-N 460.482 4.591 30 1 JJEF biogenic O=S(=O)(/N=C(\O)Nc1cc(Cl)ccc1Cl)c1ccc(OCCCCN2CCCC2)cc1 84632235 DRXHWKUSWCFQTO-UHFFFAOYSA-N 486.421 4.963 30 1 JJEF Cc1cc(C)c(Nc2cc(OCCCN3CCOCC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 96911463 VGQOQVGHPBIOJM-UHFFFAOYSA-N 472.593 4.862 30 1 JJEF C=CCOC(=O)NCCCCCCCCCCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O 100874550 YEIGRGPPDOBAOL-OAQYLSRUSA-N 497.629 4.633 30 1 JJEF Oc1c(Br)cc(C/C=N/c2cc(O)c3cccnc3c2O)cc1Br 169692012 NKWFSWJBTHPLIV-DENHBWNVSA-N 452.102 4.822 30 1 JJEF O=C(/C=C/c1cccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)c1)NO 299841346 ZIIYECQKOFZMAN-SJFMBGHLSA-N 489.959 4.760 30 1 JJEF COc1cc2c3c(c1)O[C@@]1(CC[C@H]4[C@@H]5C[C@@]6(CO6)C6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587451316 HEBIVHYGQORODX-ZCSRJVEMSA-N 472.581 4.868 30 1 JJEF Cc1nn(-c2ccccc2)c(N=CN(C)C)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579919 FZQRMNBVTGODQI-BVAGGSTKSA-N 468.513 4.811 30 1 JJEF C=CCc1ccc(O[C@H](C)C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c(OC)c1 587867939 RRCZRWYCPPYIDM-CQSZACIVSA-N 461.440 4.817 30 1 JJEF CCOC(=O)[C@](C)(Cc1cn(CC/N=C2\C[C@H]3CC[C@]2(C)C3(C)C)nn1)P(=O)(OCC)OCC 1772629248 XIMRVWNSBNFWAT-UHGICHCISA-N 496.589 4.696 30 1 JJEF CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CC#N)c2)cc1 1857654066 VWZVYFAWYBBEQY-UHFFFAOYSA-N 470.635 4.972 30 1 JJEF CCOC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O 95575861 OWEYQIARHXPFES-QFIPXVFZSA-N 494.389 4.793 30 1 JJEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccc4c(c2)OCO4)[C@@]13C(=O)O 169327655 MVINOLJLBJYLSP-AROQCQNTSA-N 494.584 4.887 30 1 JJEF N#Cc1ccc([C@]2(CCC3OCCCO3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963179438 KUIYYBHQWFZTHN-JPYJTQIMSA-N 494.897 4.616 30 1 JJEF CC(C)CC(=O)c1c(O)cc(O)c2c1O[C@@]1(C(C)C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H]21 2356375411 BTVCDTWMBDQZMY-SIBVEZHUSA-N 456.535 4.643 30 1 JJEF C=C(C)[C@@H](O)Cc1c(-c2ccc(O)cc2O)oc2cc(OC)c(C=CC(C)C)c(O)c2c1=O 2356525228 WZZZMEOZVOXLSK-IBGZPJMESA-N 452.503 4.734 30 1 JJEF COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN(C)C)n4)ccc23)cc(OC)c1OC 37858233 CAPPESZVRYKZRD-UHFFFAOYSA-N 493.567 4.732 30 1 JJEF COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1ccccc1Cl 45258476 ZUURCJSEHOWMNK-UHFFFAOYSA-N 454.910 4.618 30 1 JJEF N#CCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 82209638 WYXBGZAICSGXDQ-FTJBHMTQSA-N 475.589 4.689 30 1 JJEF COc1cc([C@@H]2CC(=NOC(=O)c3ccccc3)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O 95559334 OGZXZEKVTVDPAF-SZPZYZBQSA-N 476.529 4.836 30 1 JJEF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 95600267 BNRMNWOQADUHFD-MPFGFTFXSA-N 465.597 4.543 30 1 JJEF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CCCCCCn1ccnc1/C=N/O)CC2 299819230 BCLNLHPADHWIJF-GMDQVSJLSA-N 462.594 4.917 30 1 JJEF C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c(C(=O)/C(O)=C/c2ccc(O)cc2O)c1O 299870541 WIZTTYONBFRXCA-ZGFXFUDXSA-N 472.534 4.585 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c(O)c(Br)c1Cl 587877052 STVJHLRLOPOSPT-UHFFFAOYSA-N 491.552 4.524 30 1 JJEF COc1ccc(C[C@H](N[C@H](c2ccccc2)C(F)(F)F)C(=O)N[C@@H](C#N)Cc2ccccc2)cc1 1857543123 LAXRPVSMHNUJNR-PZUNEJSGSA-N 481.518 4.751 30 1 JJEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CC[C@H]4CCCC[C@@H]4C3)cc2)nc1C 1857566543 JKFLGYVRWIUTBI-ZPFODDMHSA-N 468.671 4.607 30 1 JJEF CCCCCCCCCCCCCc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 1857578636 YVHSKMXTQQPLQW-UHFFFAOYSA-O 450.473 4.509 30 1 JJEF C#CCSc1nc(Sc2ccc(N)s2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1 1857603755 YMXSOCXLJKNMSH-UHFFFAOYSA-N 470.601 4.561 30 1 JJEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]23)[C@](C)(OC(=O)CCC)CC[C@H]1O 2356601380 UKQZTSVTMXZKLS-KVITXDDDSA-N 450.616 4.577 30 1 JJEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc4[nH]ccc34)C[C@H]1C)C2=O 2356624663 JEZQOBLQNSSODL-OIRASMEMSA-N 452.894 4.757 30 1 JJEF CC(=CC(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C=C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 2356752120 FOKGULQDAMDMHZ-AWPLOAMBSA-N 496.644 4.857 30 1 JJEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]12 2356834776 KESBIKYUTMWVJX-UMSZDQFUSA-N 472.710 4.861 30 1 JJEF Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(CO)c1Br 593355 LSIZSSASMKSUIU-UHFFFAOYSA-N 450.296 4.628 30 1 JJEF aggregator,in-vivo Cc1cccc2c(C#N)c(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cc3)c12 13646549 VZDQBISOQDZNAK-UHFFFAOYSA-N 492.023 4.716 30 1 JJEF COC(=O)COc1c(Br)cc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1OC 82130383 FZJIVCCLCHWRKP-FQEVSTJZSA-N 490.350 4.551 30 1 JJEF CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]132 169302254 JMWDVIVMTBCFNC-QZOJIDNLSA-N 496.644 4.951 30 1 JJEF C=C1CCC[C@@H]2Nc3c(F)cc(Br)cc3[C@]12CCNS(=O)(=O)c1ccc(C#N)cc1 169347585 PHQVIADWJQBPPX-UNMCSNQZSA-N 490.398 4.600 30 1 JJEF C=CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2nccs2)[C@H](C#N)[C@@H]1c1ccc(Cl)cc1 169690427 FVBARUPJCCTZNU-APWZRJJASA-N 487.006 4.807 30 1 JJEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1NCc1ccncc1 587883001 RBGVSHLQCZWQPA-UHFFFAOYSA-N 454.357 4.720 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 587897350 YTBKHBRFCYWSFC-UHFFFAOYSA-N 497.403 4.896 30 1 JJEF CC(C)=CCC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(O)C=CC(=O)C(CN2CCOCC2)=CC1 1857628141 CRVIMNCMFXVVOD-XNFLFYSQSA-N 485.665 4.712 30 1 JJEF C#C[C@@H](O)CCCCCCCCC#C[C@H](O)C=C[C@@H](O)C#CCCCCCCCC[C@@H](O)C#C 2356799591 UPIYRZFAFWLUME-XJYHXZFBSA-N 468.678 4.501 30 1 JJEF C=CCN1C(=O)[C@@H](CC(=O)NCc2cccc(C(F)(F)F)c2)[C@]2(C(=O)OCC)CCCCCC=C12 203464823 KYNSGFZGWFMNKE-CJFMBICVSA-N 492.538 4.754 30 3 JJEF COc1cc(OC)cc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 9783014 URJWJFDCZIKQNF-KWXIBIRDSA-N 461.521 4.988 30 1 JJEF C=C(C)[C@H](O)Cc1c(OC)cc2oc3cc(OC)c(OC)c(CC=C(C)C)c3c(=O)c2c1O 14727648 ZIXGZQVFRYTLJJ-QGZVFWFLSA-N 454.519 4.666 30 1 JJEF endogenous,in-man CC(C)N1CC(=O)N=C1N/C(=N/c1ccc(Cl)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2 72119028 NVRKIYKRRZWUKZ-UHFFFAOYSA-N 462.425 4.736 30 1 JJEF COc1ccc(Oc2nc(NCc3ccco3)nc(N(CCC#N)Cc3ccccc3)n2)cc1 82066456 HQUAMYGJEZLKRM-UHFFFAOYSA-N 456.506 4.798 30 1 JJEF COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(C#N)cc5)C4)C[C@@H]3C(=O)O)c2c1 96905553 JOTHBTHQXLHZOZ-CBJUBWLWSA-N 499.611 4.898 30 1 JJEF CCc1cc(C2CC2)c(-c2nnc(CCOC)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150203362 GJSGJEYGJBUCMM-UHFFFAOYSA-N 483.616 4.992 30 1 JJEF C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@]4(C)C[C@@H](OC4=O)[C@]3(C)CC[C@]21C 257498980 NZAZEJAWWUVNNZ-YYKDCDOASA-N 484.677 4.836 30 1 JJEF endogenous,in-man N#CC[C@]1(c2cccc(I)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572565 VZTFAXLYJKDGIH-SIKLNZKXSA-N 483.261 4.768 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OCC(F)(F)F)c([N+](=O)[O-])cc1F 587893099 UFMKSUUJMIHWMR-UHFFFAOYSA-N 479.213 4.692 30 1 JJEF O=C1C/C(=C2/C(=O)c3ccccc3[C@]23N[C@H](C(=O)C(F)(F)F)Cc2ccccc23)c2ccccc21 962727610 AAULBEJKKNCQFX-HEDKILPCSA-N 473.450 4.812 30 1 JJEF CC[C@@H](C(=O)Nc1ccc2n[nH]cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O 1772576134 OVHZQHDFJHZRDI-NRFANRHFSA-N 461.909 4.515 30 1 JJEF COc1ccc2nc(CN(C(=O)Cc3ccc(/C=C/C(=O)NO)cc3)c3ccccc3)ccc2c1 1772579889 TZFNDJDAHSVRRU-LFIBNONCSA-N 467.525 4.538 30 1 JJEF CCCSc1nc(N/N=C(\C)c2ccccc2O)c2nnn(Cc3ccc(Cl)cc3)c2n1 1772600481 NUGGNBDAZDSDNT-VULFUBBASA-N 467.986 4.967 30 1 JJEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1C(=O)NC1CC1 1772608320 GZVGIKMVTONQQY-HSZRJFAPSA-N 494.473 4.699 30 1 JJEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@@H]2c2ccccc2)cc1 1857631946 YBDNVECAHHTEFH-HSZRJFAPSA-N 467.481 4.837 30 1 JJEF CC(=O)O[C@@H]1CC(C)=C[C@@H]2[C@H](OC(=O)C(C)C)[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]2[C@H]1C2(C)C 2356427852 OXHNPNFVGWAXDM-YRYYTFKRSA-N 488.621 4.581 30 1 JJEF CO[C@H](C)[C@H](C=CC=Cc1cccc(O)c1C(=O)Oc1ccccc1O)C(=O)C(C)=C[C@@H]1O[C@@H]1C 2356690328 SWTFYUUPAJQCHB-KNPBPUNLSA-N 478.541 4.840 30 1 JJEF N#Cc1ncc2nc1OCCCCCOc1cc(NCc3cccnc3)c(Cl)cc1NC(=O)N2 14958267 KBIZEWFFKYHOLK-UHFFFAOYSA-N 479.928 4.594 30 1 JJEF COc1cc(C(=O)NCC(C)(C)CC2=C(O)C(=O)c3ccccc3C2=O)c(O)c2ccccc12 73199340 GJZDBOXZXOGLNE-UHFFFAOYSA-N 459.498 4.591 30 1 JJEF Fc1ccc(-c2csc(N/N=C(/Cn3cncn3)c3ccc(Br)cc3)n2)cc1 84670410 KGIQBJNWCOZKSU-UQQQWYQISA-N 457.332 4.820 30 1 JJEF COc1ccc(CC(=O)C2=C(O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@H]2C2CCCCC2)cc1 96176683 MBWQZXQQDGCWNP-VWLOTQADSA-N 487.556 4.973 30 1 JJEF Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn(CC5CCCCC5)c4=O)cc3c2n1C(C)C 169710232 AYCQDOXQHYPBTG-UHFFFAOYSA-N 495.627 4.997 30 1 JJEF C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](O[C@@H](O)[C@]23CC=C(CCC=C(C)C)CC3)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C 238769546 POIFFJRCDYNIQD-VLALRVFUSA-N 498.660 4.813 30 1 JJEF CCn1cc([C@]2(C(F)(F)C(F)(F)C(F)(F)F)CC(=O)c3cc(C)cc(N)c3O2)c(C)n1 587382618 QPWGRIUWPCZLDE-INIZCTEOSA-N 453.358 4.796 30 1 JJEF COC(=O)c1c(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)csc1N 587897238 XUCRMOMFHVSNIZ-UHFFFAOYSA-N 473.381 4.801 30 1 JJEF COc1cccc2c3c(cnc12)CCN[C@]31/C(=C\c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21 963058527 PMZINOSBXTVJBQ-DDOPCNGUSA-N 463.493 4.821 30 1 JJEF C=CCSc1n[nH]c(=NC(=S)Nc2ccc(Br)cc2C(F)(F)F)s1 1857581818 URVZWLWCJDLRJI-UHFFFAOYSA-N 455.350 4.828 30 1 JJEF C=C1[C@H]2CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1C[C@@]2(C)[C@@H](CC(=O)OC)C(C)(C)C1=O 2356585937 GRMAXLFTAGYMEP-HCICDKAZSA-N 470.562 4.562 30 1 JJEF C=CCNc1nc(NCC=C)nc(N2CCC(NC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 13650723 FDIQDRZOZNRDHI-UHFFFAOYSA-N 491.590 4.694 30 1 JJEF CCOC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O 95575862 OWEYQIARHXPFES-JOCHJYFZSA-N 494.389 4.793 30 1 JJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OCCOc1ccccc1)[C@H]2c1ccc(C)o1 101873948 LYRVTNLXDCBQMP-GTZUNYGXSA-N 479.529 4.664 30 1 JJEF CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](O[C@H](O)[C@]23CC=C(CCC=C(C)C)CC3)[C@H](O)[C@H](C)[C@@H]2C=CC(=O)[C@@]21C 2356453154 POIFFJRCDYNIQD-XJTSIVQJSA-N 498.660 4.813 30 1 JJEF CC1(C)CCc2cc(C3=C(O)C(=Cc4ccc(O)c(C[C@H]5OC5(C)C)c4)OC3=O)c(O)cc2O1 2356744276 RAOGYWAOLSSRJR-JOCHJYFZSA-N 464.514 4.788 30 1 JJEF N#CCCNCCN(CCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 5922485 PULIUBGECBSXJE-UHFFFAOYSA-N 470.577 4.762 30 1 JJEF CCO[C@H](C)Oc1c(OC)cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC 45355439 MNLVCZCGTWEMRN-PCVXQBQUSA-N 472.534 4.787 30 1 JJEF N#Cc1ccccc1/C=C\C(=O)N1CC[C@H](N(Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 49048881 FTJYPFRYLYIRQA-AONDSOHSSA-N 472.539 4.747 30 1 JJEF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCCC#Cc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2 72125068 UQTHYHSUHXAIEO-NRFANRHFSA-N 487.434 4.966 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C=CC(=O)[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@]12C 142719839 IYBDWVUOOFQLSF-HSRHYLDKSA-N 482.573 4.561 30 1 JJEF Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(/C=C/c2cccc(O)c2)nc(N)c1C#N 169328944 FITJKFWSLHVIMJ-ZHACJKMWSA-N 459.513 4.758 30 1 JJEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OS(=O)(=O)c1ccc(C)cc1 169704793 NVHMHZHJJWYSPQ-UHFFFAOYSA-N 484.537 4.745 30 1 JJEF CCCOC(=O)[C@@]1(OC(=O)CCC)[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 253703271 NZSBJAINKIQSMM-YFAKOSSXSA-N 490.612 4.639 30 1 JJEF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587189574 BYPMFOLAXMJEAE-UHFFFAOYSA-N 474.464 4.933 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@H]3[C@@H]4C[C@@]5(CO5)C5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]31C)O2 587410554 XXBQCSKODRLCDC-REVPJFGCSA-N 459.586 4.968 30 1 JJEF CCCCCCCCOc1cc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2cc1Br 587970852 NOAZGRKDRQWRHV-IRXDYDNUSA-N 453.333 4.564 30 1 JJEF O=S(=O)(C[C@@]1(c2ccc(OC(F)(F)F)cc2)c2ccc(F)cc2C[C@H]2CCCN21)C(F)(F)F 963104993 MKUBTYIPYUMFQC-VQIMIIECSA-N 497.432 4.923 30 1 JJEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)[C@]12O[C@@H]1[C@H](OC(C)=O)CCC2=O)OC 2356605853 UADSYHULFVDMCJ-SAZLYLDSSA-N 498.060 4.760 30 1 JJEF C=C(C)[C@@H]1COc2c(C)cc3oc4c(C[C@H](OC)C(C)(C)OC)ccc(O)c4c(=O)c3c2[C@@H]1O 2356717988 ZYENQXOKBJDPNM-BTCOZLQPSA-N 468.546 4.561 30 1 JJEF N#Cc1cccc([C@]23CC[C@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4cccc(Cl)c4)C[C@H]2C3)c1 64416992 FIACUTGZZZOABV-SHXYWKPHSA-N 479.024 4.623 30 1 JJEF C[C@@H]1[C@@H](Nc2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc(C#N)cc3)n2)C[C@H]2C[C@H]1C2(C)C 105184560 MMPBXNPPADCLTB-DAQNBYSMSA-N 481.604 4.767 30 1 JJEF CCCCCCCNC(=O)[C@@]1(C)CC(c2ccc(C)cc2)=C(C(=O)Nc2ccc(OC)cc2)C(=O)N1 206033004 BHNMMEUJNNJUQG-GDLZYMKVSA-N 491.632 4.761 30 1 JJEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C[C@H]1[C@H]3CC[C@H]3CCC[C@H]31)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@H](O)CCO)C1 2356364430 UCLMKEZFZBTHAX-UDEDTCQNSA-N 469.710 4.723 30 1 JJEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5cnc[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C 2356747099 QNQACIGXQHKRNE-DGPLORIASA-N 480.653 4.609 30 1 JJEF CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c(O)cc6c(c5O[C@@]431)C(C)(C)[C@@H](C)O6)C2=O 3994762 TXVDCJDARNKNDE-PYQJDXARSA-N 464.558 4.814 30 1 JJEF COC(=O)CCCC(=O)N(O)[C@H](C)c1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)cc2c1 13738967 VOBNSUPZKJYZOJ-OAHLLOKOSA-N 471.506 4.748 30 1 JJEF N#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccncc3)c(Cl)cc1NC(=O)N2 14958271 ZUEAHWHCYOLVEP-UHFFFAOYSA-N 479.928 4.594 30 1 JJEF in-vitro CCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2NS(=O)(=O)/N=C(\O)C2CC2)cc1 27842863 WZFQKLWZKQSHJX-UHFFFAOYSA-N 496.589 4.662 30 1 JJEF CCCCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1 38142616 PMIIRTOUWKTUSF-DORXLWPQSA-N 463.538 4.870 30 1 JJEF COc1cc(/C=C2\N/C(=N\CC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 58591876 KVCWAGMVKMTMTD-NVIPHDJISA-N 473.552 4.628 30 1 JJEF COc1cc(Nc2ncc(Cl)c(-c3cc(Cl)cc(C#N)c3)n2)ccc1N1CCN(C)CC1 96272920 JHSXCPVQTSCITM-UHFFFAOYSA-N 469.376 4.826 30 1 JJEF CCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c3c(c(C(=O)CC)c2O)OC(C)(C)C=C3)C1=O 100901445 KFOIHZFXWKXAHE-UHFFFAOYSA-N 470.518 4.629 30 1 JJEF biogenic,in-vitro C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2cccc(C(F)(F)F)c2)[C@@]3(C[C@@H]5[C@@H]76)[C@@H]1O 101127768 NFDCSNXKHQJDIU-XWSXIWPGSA-N 485.546 4.677 30 1 JJEF C=C(CO)CO[C@]1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1 117235414 JUUBWCLTJHFFON-RUZDIDTESA-N 464.905 4.670 30 1 JJEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@]1(C)C[C@@H](O)[C@]3(C)C[C@@]21OC3=O 257516046 PTBIPWZVPOYGSK-OYXULWBYSA-N 484.677 4.978 30 1 JJEF endogenous,in-man CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(C#N)cc(Br)c2[nH]1 587053816 GYSIIZIYTCDRIJ-INIZCTEOSA-N 476.718 4.886 30 1 JJEF CC(=O)c1cc2c(o1)C(=O)C(Br)=C[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587679021 DYNJIZNDYYGZHS-WPCRTTGESA-N 483.131 4.637 30 1 JJEF O=Cc1cn(-c2ccncc2)nc1-c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879445 PREPWSXHDLUAMI-UHFFFAOYSA-N 489.362 4.764 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2cccc(C(=O)O)c2)cc1 587885957 GZNJFVZQRFKIGO-UHFFFAOYSA-N 468.336 4.981 30 1 JJEF COC(=O)c1cc(O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(Cl)c(C)c2n1 587886133 DKTAQOHMEDCNTB-UHFFFAOYSA-N 491.758 4.706 30 1 JJEF C=C(C)C(=O)NCC#Cc1ccc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)cc1C 621478437 SPHPFTOTWDHBDS-RUZDIDTESA-N 499.640 4.794 30 1 JJEF Cc1cccc(-c2ccc(/C=C/[C@H]3[C@H](C)C(F)(F)C[C@@]4(CN)C(=O)O[C@H](C)[C@H]34)nc2)c1C#N 1772602220 PLUFLQOPQRMZEE-CRIJJAEYSA-N 451.517 4.740 30 1 JJEF CC1=C(C(=O)Nc2ccccc2I)[C@@H](CC(C)C)C2=C(CCCC2=O)N1 1857603982 CUAHMRMBBASWHX-CQSZACIVSA-N 464.347 4.776 30 1 JJEF C=CCOc1c(OC)cc(/C=N/Nc2cccc(C(=O)O)c2)c(Br)c1Br 13146842 GCYQPDDPCSUMOY-UFFVCSGVSA-N 484.144 4.929 30 3 JJEF N#Cc1ccc(Cn2cncc2CN[C@@H]2C(=O)N(Cc3cccc(Cl)c3)CCc3ccccc32)cc1 13589508 JUHFBGZNDZFVMC-NDEPHWFRSA-N 496.014 4.872 30 1 JJEF COc1c(C[C@H]2OC2(C)C)c2c(c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)C=CC(C)(C)O2 14692074 KUWUZWWAMHNLSO-QGZVFWFLSA-N 450.487 4.784 30 1 JJEF biogenic CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(/C(O)=N/C3CCCCCC3)c2c1 21146110 AGTVOORAOKVDFM-GOSISDBHSA-N 459.612 4.509 30 1 JJEF CN/C(=N\CCC[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccn1)NCCCc1c[nH]cn1 26180114 WHRYPZRCIKGHDL-IBGZPJMESA-N 459.425 4.821 30 1 JJEF CCCCCCCC(=O)Oc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 73256869 UZQKUBRJBIFKJU-IOKPGSKQSA-N 455.595 4.578 30 1 JJEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5cccc(F)c5)CCCCN4[C@H]3CO)cc2)c1 95875221 CBPIBJRMLNNXRJ-PKTNWEFCSA-N 484.575 4.821 30 1 JJEF CC1(C)C(=O)C(C(=O)C[C@H]2C3=C(Oc4ccccc42)C(C)(C)C(=O)C(C)(C)C3=O)=C(O)C(C)(C)C1=O 147175872 VPMXVRAWHNVGQA-OAHLLOKOSA-N 492.568 4.596 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Oc2ccc(C(=O)O)cn2)c1 587882175 NVSASTVNPVHYKP-UHFFFAOYSA-N 455.297 4.589 30 1 JJEF COc1ccc(C(=O)c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cc1 587882944 OURBOWHLANYMKG-UHFFFAOYSA-N 452.337 4.943 30 1 JJEF C#Cc1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc23)c1 653786115 VUBYBMLWPYRJBD-UHFFFAOYSA-N 491.599 4.746 30 1 JJEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1[C@@H](C=O)c1cnc2ccccc2n1 961746377 DCUTVIUNKAFMQE-CPJSRVTESA-N 458.562 4.805 30 1 JJEF CCOc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 1857566344 WZTZSOJUNUWQFK-UHFFFAOYSA-N 478.499 4.930 30 1 JJEF CC[C@H](OC)C(=O)C[C@H](C)C1=CC(=O)[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@H](CO)[C@@H]1CC3 2356391517 ZNEIZIILBKVNOT-MHCQMKMKSA-N 472.666 4.798 30 1 JJEF CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccc([N+](=O)[O-])cc3)C2)cc1 28953784 MEZKIIXLYYRZES-SANMLTNESA-N 482.602 4.805 30 1 JJEF CCCCCCCCCCCCCCCC(=O)NC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 43967772 FTNRDGGWZSBGKV-HSZRJFAPSA-O 495.662 4.785 30 1 JJEF CCCCCCCCCCCCCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 95589395 VYLDLVZXAPQHHS-UHFFFAOYSA-O 467.504 4.548 30 1 JJEF in-vitro O=C(Nc1ccccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 95873728 BAFXIGCIIJARFG-NLDZOOGBSA-N 483.587 4.682 30 1 JJEF CCCCCCCC(=O)Nc1nnc(-c2cc(I)c(O)c(OC)c2)s1 96916871 AOYSLMGJSODPFL-UHFFFAOYSA-N 475.352 4.823 30 1 JJEF CCc1cc(C)c(-c2nnc([C@@H]3CCOC3)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 149976031 XYRGJATYXQPPRL-HSZRJFAPSA-N 469.589 4.738 30 1 JJEF COc1cc(OC)cc(N(CC#Cc2cccc(N)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204162308 VLBGQZMNQXPCIK-UHFFFAOYSA-N 490.567 4.820 30 1 JJEF CCCCCCCNC(=O)c1coc([C@H]2[C@H](Cc3ccccc3CCC(=O)O)[C@H]3CC[C@H]2O3)n1 261187271 XWBBCTZADGJYFD-QYOMTGNWSA-N 468.594 4.896 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H](C#N)C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@]23O[C@H]13 587385218 CDWUYCLTEPJYRN-GAIUTQTCSA-N 476.617 4.566 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CNC(=O)OCc2ccccc2)c(O)c1 587880872 FHBMFPLDJZBWLW-UHFFFAOYSA-N 497.378 4.836 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(-c2nc3ccccc3[nH]2)c1 587882998 RAHUMSHTZZYEMS-UHFFFAOYSA-N 450.325 4.953 30 1 JJEF CC(=O)O[C@]1(C(=O)COC(=O)c2ccco2)C[C@@H]2CC[C@@H]3[C@@H]4C=CC(=O)C[C@]4(C)CC[C@H]3[C@@]2(C)C1 1857591880 AQAJRIFORUJTLQ-DWFRLRSXSA-N 482.573 4.695 30 1 JJEF COC1=C(OC)[C@]23C(=C/C1=N\OC(=O)C(C)C)C[C@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13 1911583532 KRBGOGLQYHJQQA-KHCFVXMGSA-N 485.577 4.552 30 1 JJEF CC(=O)O[C@@H]1O[C@H]2C[C@H]1[C@H](C=O)[C@]1(COC(=O)CC(C)C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]21 2356690870 OIAXTZTTWVJWPW-MZABRCEZSA-N 462.627 4.928 30 1 JJEF C=CCOC(=O)[C@@H](Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(C(F)(F)F)cc1 95592977 HSSJTCLEPJPPDY-NBILRRPASA-N 464.436 4.620 30 1 JJEF CCCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C(CC)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 118922741 VHMBAKSKEJLNDR-JLWJLQCMSA-N 476.585 4.550 30 1 JJEF Cc1cc(C)c(-c2nc3c([nH]2)CCOCC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150230961 CKDKIFRRPXDFBK-UHFFFAOYSA-N 454.574 4.700 30 1 JJEF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1 169312718 WUBBGBAONGNHDS-BJMVGYQFSA-N 456.296 4.837 30 1 JJEF CC(C)[C@H](OCc1ccccc1)[C@@H](C)/C=N\O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1 169357242 DBEDSIZKWMXGQI-NBCUFGBVSA-N 464.610 4.995 30 1 JJEF CCCCCOc1cc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1Br 586929726 ZJYUKDILASXHGF-UHFFFAOYSA-N 491.411 4.587 30 1 JJEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(Br)ccc2Oc2nc(N)c(C#N)cc21 587458815 LIXDQNGSIJDNCQ-XMMPIXPASA-N 492.329 4.971 30 1 JJEF N#Cc1cccc([C@@]2(CCc3cc(F)cc(Cl)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962919685 KLUDMOBSTAZCNX-WIOPSUGQSA-N 452.888 4.965 30 1 JJEF COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccc(C#N)cc1)c1ccccc1CN1CC=CC1 963049903 WAJFCUWEHSXJAJ-HKBQPEDESA-N 472.592 4.924 30 1 JJEF CO/C=C(/C(=O)OC)[C@@H](C)C(=O)/C=C/c1ccc2c(c1)OC(C)(C)[C@@H](OCC=C(C)C)CO2 1911585423 LWBKOKRQZNTVSZ-WEPBWPSMSA-N 458.551 4.510 30 1 JJEF N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCc1cccc(N)c1 29129636 FBFLBMMXZWTOMN-UHFFFAOYSA-N 481.644 4.836 30 1 JJEF COc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1 95873290 OJOYTIQMDFICSJ-OIFRRMEBSA-N 495.623 4.552 30 1 JJEF C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C4CC4)cnc3n2C2CCC2)nc1)C(F)(F)F 114172516 NNZUWUWXTBWVME-ZDUSSCGKSA-N 489.523 4.801 30 1 JJEF C/C(=N\OCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(-c2ccncc2)cc1 169716333 RAJMKXGKIWJMNI-OGLMXYFKSA-N 461.543 4.614 30 1 JJEF C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccc(C(F)(F)F)cc2)[C@]3(C[C@H]5[C@@H]76)[C@@H]1O 299856841 CHDULDPQJLHBMB-MNNCZOJYSA-N 485.546 4.677 30 1 JJEF C#CCOc1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587537669 AFNISDLBKBAZJJ-OFNKIYASSA-N 451.272 4.870 30 1 JJEF COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1ccccc1C 1772584805 SINPGPZBKXGTGK-ZRDIBKRKSA-N 491.540 4.943 30 1 JJEF CC(=O)N1CCc2[nH]c3ccc(C#N)cc3c(=NCc3ccc(OC(F)(F)F)c(Cl)c3)c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c1ccc(N(C)C)cc1 59796570 UGBQIZTYNRDNEE-UIMBIFQWSA-N 466.578 4.692 30 1 JJEF N#Cc1cc(-c2ccoc2)c2ccc(COc3cccc([C@@]4(O)C[C@@H]5CO[C@@H](C4)O5)n3)cc2c1 100035008 PMSCUEMREYJDHK-SACAOSOOSA-N 454.482 4.668 30 1 JJEF C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1 169354244 OQRFYDOAQDEDPP-HBEKCLTQSA-N 490.652 4.753 30 1 JJEF C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3=O 257548942 TVLLLIMEZXBDHC-ROVUCQGNSA-N 490.725 4.796 30 1 JJEF endogenous,in-man C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccc(C#N)cc2)N1 587701983 DDVRIRZOPCWELK-JEOXALJRSA-N 455.249 4.759 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1 587919729 UQNDMKKEOJEKDT-UHFFFAOYSA-N 476.337 4.901 30 1 JJEF CC(=CC(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C=C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 2356752121 FOKGULQDAMDMHZ-VITGFONWSA-N 496.644 4.857 30 1 JJEF N/C(=N/c1ccnc2cc(Cl)ccc12)NCCC[C@@H](Nc1ccnc2cc(Cl)ccc12)C(=O)O 27724408 JQSSJZBPIMPNDL-HXUWFJFHSA-N 497.386 4.971 30 1 JJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(CCc4c[nH]c5ccc(OC)cc45)C(C)=O)[C@H]3C[C@@H]12 82052028 LKOCAIMEQOHVSI-VLHZCMDVSA-N 464.606 4.882 30 1 JJEF N#Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@H]34)cc2)c1 95873529 XRJSHLDXEUGHSI-FCEKVYKBSA-N 484.575 4.821 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cnn2[C@H]2CCCCO2)cc1F 587895102 CJDNENYNCDIFRF-HSZRJFAPSA-N 460.336 4.892 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(Sc2ccc(N3CCC[C@@H](C(=O)O)C3)nn2)cc1 587919072 FVZHOUDLHCWORD-LJQANCHMSA-N 479.989 4.991 30 1 JJEF CCCSc1nc(N/N=C(\C)c2ccccc2O)c2nnn(CCc3cccs3)c2n1 1772639823 IBKRXCGHKRWZBO-ZVHZXABRSA-N 453.597 4.569 30 1 JJEF COc1nc2ccc(C#N)cc2cc1[C@H](c1cccc(C)c1)[C@](O)(CCN(C)C)c1cccnc1OC 1857612581 FHJFOPAQVGZAKG-FIBWVYCGSA-N 496.611 4.799 30 1 JJEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CCC[C@](C)(O)C(=O)C=CC(C)(C)O 2356604304 XCPRSBVYFBCRJC-NDEPHWFRSA-N 472.622 4.921 30 1 JJEF CC(C)(C)CCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2 13589249 FUMOSLFZEUUPBJ-UHFFFAOYSA-N 483.616 4.732 30 1 JJEF Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCN(C)CC3)cn2)ccc2[nH]ccc12 49034729 PBWBADGNVJJHFC-GQCTYLIASA-N 463.589 4.799 30 1 JJEF CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC(=O)OCC)s2)cc1 66078212 ZJILTSCBRSQXNQ-UHFFFAOYSA-N 496.655 4.524 30 1 JJEF O=C1NCC/C(=N\Nc2ccnc3cc(Cl)ccc23)c2c1[nH]c(Br)c2Br 70460215 FENJPXIMCCOHOS-OPEKNORGSA-N 497.578 4.691 30 1 JJEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1(C)C[C@@H](O)[C@]3(C)C[C@]21OC3=O 85508639 PTBIPWZVPOYGSK-NHSQHBDKSA-N 484.677 4.978 30 1 JJEF biogenic,in-vitro COc1cc([C@@H]2CC(=NOC(=O)c3ccc(O)cc3)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O 95559053 JXAVQIVWSIJXHB-VXKWHMMOSA-N 492.528 4.542 30 1 JJEF Cn1c(=O)cc(Oc2nc(Nc3ccc(C#N)cc3)nc(NC3CCCCC3)n2)c2ccccc21 103174501 CUBGMANKRYUSTL-UHFFFAOYSA-N 467.533 4.876 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)c(Br)nc(Cl)c1Cl 587889998 JTVSQEMYXDHBPX-UHFFFAOYSA-N 482.976 4.874 30 1 JJEF CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1C#Cc1cc(Cl)ccc1OC 587919512 PMYAELXBTAZBOL-UHFFFAOYSA-N 456.951 4.530 30 1 JJEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3cccc(C(=O)O)c3)n2)cc1 1857563469 WRBRXZNVQBYKKO-UHFFFAOYSA-N 450.539 4.589 30 1 JJEF CC(C)COc1ccc2c(c1)CN1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1C2 1857636626 DAXAACHOCYPQMX-HXUWFJFHSA-N 459.493 4.670 30 1 JJEF CC[C@H]1Oc2cc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc2N(CC)C1=O 1857642481 MXBRMCOSYXPAHD-QVKFZJNVSA-N 482.968 4.729 30 1 JJEF COc1cc([C@@H]2c3cc4c(cc3CCN2c2ccc(C#N)cc2)OCCO4)cc(OC)c1OC 1857745511 NXRQAKBQNZZNDO-AREMUKBSSA-N 458.514 4.507 30 1 JJEF CC[C@H](C)C(O)=C1C(=O)C(C)(C)C(=O)C(Cc2c(O)c(C)c(O)c(C(=O)[C@H](C)CC)c2O)=C1O 2356347999 VBAHSVOUMVKKFK-NEPJUHHUSA-N 474.550 4.731 30 1 JJEF CCN/C(N)=N/c1nc2nc(NCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl 13862925 WQCJZQKFYNKIOG-UHFFFAOYSA-N 489.455 4.698 30 1 JJEF C=C(C)[C@@H](/C=C/C(C)(C)O)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1OC)CC2=O 14813240 OUUMDNLSQJEMRV-SBBGVMJXSA-N 454.519 4.580 30 1 JJEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C)CC4)n3)c2)c1 34802552 HLFQRRCBSFVYFQ-RUZDIDTESA-N 487.673 4.998 30 1 JJEF COc1cc([C@@H](CC=C(C)C)OC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c2c1C(=O)C=CC2=O 72177493 GWPRWVMCXXGBNI-HXUWFJFHSA-N 465.458 4.802 30 1 JJEF N#Cc1cccc([C@@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)C[C@H]2C3)c1 101018982 KJGRXEJUJKUECU-WAHZDWKKSA-N 497.014 4.762 30 1 JJEF CC(C)(C)NC[C@@H](O)CON=C1c2cc(Br)ccc2-c2ccc(Br)cc21 169330277 NYMQESOZXSBFAA-CQSZACIVSA-N 482.216 4.710 30 1 JJEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)CC2 253994948 WXWUAAQDRLQFOP-OKDASEJXSA-N 452.602 4.886 30 1 JJEF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)C=CC(=O)[C@@](C)(CO)[C@@H]2CC4)O1 257389227 BQWYLPVWSPZWPN-COKXUXKWSA-N 468.634 4.759 30 1 JJEF endogenous,in-man C=C[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 257452015 JCILQOUJIWFVQN-WMMSGMLLSA-N 490.681 4.615 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C=Cc1cc(Br)ccc12 587685428 RBJUYTFWYNQSEI-APBUJDDRSA-N 451.133 4.724 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]([C@@H]2CCCN(C(=O)C(F)(F)F)C2)(C(F)(F)F)N1 587708661 CWCVSPBQLHXMGB-ZYSBLVPFSA-N 491.245 4.681 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cccn(CC2CCN(C(=O)OC(C)(C)C)CC2)c1=O 587912458 IOQWGEIOCVETSC-UHFFFAOYSA-N 456.970 4.557 30 1 JJEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(C)c1ccc(OC[C@H]2CO2)cc1 961775200 IWIJLZPDFBNFHQ-IDISGSTGSA-N 450.579 4.879 30 1 JJEF O=C(CCCCCn1cc(-c2ccc(N=c3c4ccccc4[nH]c4ccccc34)cc2)nn1)NO 1857768703 NADNYELKQFTDJV-UHFFFAOYSA-N 466.545 4.878 30 1 JJEF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(Cl)cc1 29127458 SBHUKVIQBNLYPV-PDCLKMPQSA-N 499.954 4.874 30 1 JJEF Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccn3)CC2)c2ccc(C)cc2)cc1 29390268 IMPIFDDTYWWFKQ-UHFFFAOYSA-N 466.629 4.894 30 1 JJEF COc1ccc([C@]23Cc4cc(C#N)ccc4[C@H](O2)c2c(cc(C)n(Cc4ccccc4)c2=O)O3)cc1 36379246 TVNBYDKFSZMKBW-JDXGNMNLSA-N 476.532 4.993 30 1 JJEF COc1cc([C@H]2CC(=NOC(=O)c3ccccc3O)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O 95561068 KFBNBWCIFRUZEZ-NHCUHLMSSA-N 492.528 4.542 30 1 JJEF CCCCC(=O)O[C@]1(C(=O)OCSC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118933170 GSJFHUPIQRXWMY-KJKDQFDUSA-N 492.678 4.825 30 1 JJEF Cc1cc(C2CC2)c(-c2nnc(CN(C)C)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150217107 VJRMOALJYMMJPN-UHFFFAOYSA-N 468.605 4.611 30 1 JJEF CC[Si](CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H]2CO2)c(C)c1 170184533 MGVBOKKNQJSBRH-OAQYLSRUSA-N 454.683 4.678 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3c(o2)C(=O)C(Br)=CC3=O)N1 587687589 YTLWXXGUFTYOBZ-WPCRTTGESA-N 483.131 4.637 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])c(Br)cc1F 587892983 JDOCHHPXGUMULH-UHFFFAOYSA-N 460.086 4.514 30 1 JJEF COc1ccc2c(c1OC)[C@](CC#N)(c1c(C)cccc1C)N(C(=O)c1ccccc1N)CC2 963142670 QZTJPFDMOBGOMD-NDEPHWFRSA-N 455.558 4.759 30 1 JJEF COc1ccc(/C=N/Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1 1772616414 DIWRJVJHXXZINL-WYMPLXKRSA-N 459.959 4.510 30 1 JJEF CNCc1cccn1-c1nc(-c2ccc(F)cc2)cc(-c2ccc(OC)c(OC)c2OC)c1C#N 1857629124 WVMYGDIJNOEXPU-UHFFFAOYSA-N 472.520 4.962 30 1 JJEF C=C[C@](C)(CC[C@]1(C)C2=CCCC(C)(C)[C@@H]2CC[C@@H]1C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1OC(C)=O 2356544467 QCRMBEPWHHSLBG-NZXAHKAQSA-N 478.670 4.925 30 1 JJEF C#C[C@@H](O)/C=C/CCCCCCC#CC(=O)CCC(=O)C#CCCCCCC/C=C/[C@H](O)C#C 14650231 AJOPRXIPZYBVGM-HYMFQIPFSA-N 462.630 4.693 30 1 JJEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 19723315 GNOWAMBDGUQXBD-PFDXWNFHSA-N 470.522 4.698 30 1 JJEF CCCCCCCCCCCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O 43511546 IVQUVBVPZBHCRY-LFEPYJTBSA-N 460.696 4.845 30 1 JJEF CCCCCCC[C@H](O)CCCCC[C@@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1C 44405050 QWFMMZFSRPWZQB-IZLXSDGUSA-N 496.825 4.903 30 1 JJEF biogenic COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 82214213 SVWXNMJWWAYYPP-SXOMAYOGSA-N 489.616 4.573 30 1 JJEF COc1cc(N)cc(OC)c1Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883833 AHDJSGIXEJQIFL-UHFFFAOYSA-N 483.395 4.894 30 1 JJEF COc1cccc([C@@]2(c3ccc(C#N)cc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)n1 963199071 VTRCXGRTXRQTRZ-GAJHUEQPSA-N 487.865 4.525 30 1 JJEF N#Cc1ccc2nc(-c3ccc(N4CCC(O[C@H]5CC[C@H](CC(=O)O)CC5)CC4)nc3)[nH]c2c1 1857553098 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C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccc(N)cn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 169353241 YJWHLAKYSQPYJY-QZTUBZDOSA-N 486.678 4.662 30 1 JJEF C=C[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 257452012 JCILQOUJIWFVQN-AZEYYDCBSA-N 490.681 4.615 30 1 JJEF COCCOC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 1772604500 RXSNNPCNRZNENR-QFIPXVFZSA-N 499.445 4.960 30 1 JJEF C=C(C)[C@H](O)[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](CC[C@H](O)C5(C)C)[C@@]4(C)C(=O)C[C@]23C)O1 2356710076 JRJRXOXXSPJQTA-FWVLJUAWSA-N 486.693 4.587 30 1 JJEF CC(C)[C@@H](C)[C@@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356754504 JYZSWLOOMLRWOG-IRFRLXIXSA-N 458.683 4.611 30 1 JJEF COCCN1C(=O)c2ccccc2[C@H](/C(O)=N/Cc2ccc3c(c2)OCO3)[C@H]1c1c[nH]c2ccccc12 9602887 JUSBLMBDSVBKNG-RRPNLBNLSA-N 497.551 4.980 30 1 JJEF 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C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@@H]1C[C@H](NCCCC)C1=CCOC1=O 653754896 HRCSRDZFSJPTPQ-ZGNHYIMMSA-N 489.653 4.502 30 1 JJEF COc1cccc(/C=N/Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1 1772637564 GYQWOGHOBIBGDV-WYMPLXKRSA-N 459.959 4.510 30 1 JJEF C=C1C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1O 2356678020 OGGDJTVGRGWLTQ-JPEWXZEVSA-N 472.666 4.707 30 1 JJEF C=C([C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C 2356726435 LCHQVKGTAJHVHI-SEPDAZGCSA-N 462.715 4.937 30 1 JJEF Cn1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)cn1 95582355 GDJYGMLDXFAFJY-UHFFFAOYSA-N 471.951 4.662 30 1 JJEF CC1(C)OB(c2ccc(O)c(NC(=O)COc3ccc(C4CCCCC4)cc3)c2)OC1(C)C 170124783 NLGBFVYEYJTRCY-UHFFFAOYSA-N 451.372 4.757 30 1 JJEF C=C1[C@H]([C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132 238752044 QDXFMTXPTVLUPN-NMFQCOFDSA-N 470.562 4.562 30 1 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Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCCCCC(=O)NO)C(=O)c2ccccc2)cc1 1772625566 XEGNPGCNJFWYGJ-SANMLTNESA-N 479.621 4.693 30 1 JJEF CCOc1cc2c(cc1OC(C)=O)/C(=N/OC)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12 40747202 BYJPANILEZPUCK-SLMLZZNISA-N 457.567 4.997 30 1 JJEF COc1ccc(-c2cc([N+](=O)[O-])cc3cc([C@](O)(c4ccc(C#N)cc4)c4cncn4C)oc23)cc1 40836683 ZDVIZIAAVKFZQO-MHZLTWQESA-N 480.480 4.906 30 1 JJEF CSc1nnc(-c2cc(Br)ccc2/N=C/c2c(C)nn(-c3ccccc3)c2O)c(O)n1 101678420 XREFREWJHRXNFD-FOKLQQMPSA-N 497.378 4.679 30 1 JJEF CC(C)OC(=O)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F 103204896 RWARIKFTEPMFTI-UHFFFAOYSA-N 493.663 4.914 30 1 JJEF CC(C)(C)NC[C@H](O)CON=C1c2cc(Br)ccc2-c2ccc(Br)cc21 169330279 NYMQESOZXSBFAA-AWEZNQCLSA-N 482.216 4.710 30 1 JJEF Cc1cc(C(F)F)cnc1C(=O)Nc1cc(C)c(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1 218677111 FEXATESTSZOOOK-VBKZILBWSA-N 492.395 4.858 30 1 JJEF CC(=O)O[C@@H]1C/C(C)=C\[C@H]2[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H]1C2(C)C 238783761 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1772654156 YWOWTPDRQDGOPF-UHFFFAOYSA-N 453.623 4.974 30 1 JJEF N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccc(Cl)cc34)cc2)CC1 1857646346 AAARORKNKJOILL-UHFFFAOYSA-N 484.987 4.805 30 1 JJEF COc1ccc(/C=C/C(=O)c2cccc(OCC(=O)Nc3ccc(OC)c(OC)c3)c2)cc1OC 1857656612 JAJXWFZEYYQEDN-DHZHZOJOSA-N 477.513 4.635 30 1 JJEF CC[C@H](OC)C(=O)C[C@H](C)C1=CC(=O)[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@@H](CO)[C@H]1CC3 2356391516 ZNEIZIILBKVNOT-HAXLUUGJSA-N 472.666 4.798 30 1 JJEF CC(C=CC(=O)C(C)=C1C(=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)=CC=CC(C)(C)O 2356639654 YNABNRDQOVXCGQ-YRVOZJNESA-N 498.660 4.959 30 1 JJEF CN(C)CCCC(=O)Nc1ccc2c(C#N)cnc(Nc3cccc(Br)c3)c2c1 66251674 JFEJSBHDIHUJSI-UHFFFAOYSA-N 452.356 4.893 30 1 JJEF N#Cc1ccc(CN2C(=O)c3ccccc3[C@@]2(O[C@H]2C=C[C@@H](O)C2)c2ccc(Cl)cc2)cc1 117219103 SKFAHSDANAPQEA-KHVXQDHOSA-N 456.929 4.775 30 1 JJEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCc2cc(F)c(F)cc2C1 169700361 NJVVZQHCISHVOM-RRPNLBNLSA-N 456.496 4.579 30 1 JJEF COCCN1C(=O)CC[C@H](c2nc3cc(C#N)cc(Br)c3[nH]2)[C@H]1c1ccccc1Cl 587061016 HLQIRZQYLCKYLJ-YCRPNKLZSA-N 487.785 4.944 30 1 JJEF CC(C)(C)OC(=O)n1ncc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587888089 HNZXDROWCHDEFF-UHFFFAOYSA-N 458.345 4.837 30 1 JJEF CC1(C)OB(c2ccc3c(c2)CC[C@@]32c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)OC1(C)C 962628370 AJTWPWXQFHMZJC-WXGMZPBLSA-N 492.472 4.923 30 1 JJEF CN(C)c1ccnc(-n2cccc2[C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1C#N 962950895 FGEJXPURLGZXKH-HSZRJFAPSA-N 481.522 4.570 30 1 JJEF C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 2356619036 RQQREQMHAHHPKB-GFVBLPOYSA-N 488.665 4.535 30 1 JJEF CCCCCCCC(=O)OCC(=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 2356712262 VWVPRYMOFYIOOZ-UDLWFYIMSA-N 488.665 4.693 30 1 JJEF Cc1nnc2n1-c1sc(C#CCN3CCc4ccccc4C3=O)cc1C(c1ccccc1Cl)=NC2 13821137 MLBKAWUUTRCDFS-UHFFFAOYSA-N 498.011 4.692 30 1 JJEF Cc1cc(Nc2nccc(C)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)NCC#N)C(C)(C)C3)s2)c1 142383949 UPIWXRAMDFHOCU-FQRUVTKNSA-N 490.633 4.614 30 1 JJEF COCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C(C)C)cc2C)[nH]1 150289067 XNUGPJWKUVRIOH-UHFFFAOYSA-N 457.578 4.941 30 1 JJEF C[C@@]1(Cc2ccccc2)CC(S(=O)(=O)c2c(F)cccc2F)=C(c2ccc(/C(N)=N\O)cc2)O1 299837019 OZRKLMVQMDNPLD-RUZDIDTESA-N 484.524 4.624 30 1 JJEF C#CCN(Cc1nc2cc(OC)c(OC)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190271 JFIKMFNFMYZYSR-UHFFFAOYSA-N 467.525 4.964 30 1 JJEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587351057 FXRXXIKKJSBEOA-CGHRXAFASA-N 466.505 4.717 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CNc2ccc(C(=O)O)cc2)c1O 587877944 VZFHUAJBYYEHSV-UHFFFAOYSA-N 483.351 4.720 30 1 JJEF CC(C)c1nn(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1C=O 587886377 OMALDVKNXGHYAM-UHFFFAOYSA-N 454.357 4.825 30 1 JJEF C=C(NOC(=O)OCC)[C@]1(c2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962952942 KADNEPOORAAXBH-XMMPIXPASA-N 476.495 4.792 30 1 JJEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CC(=O)OC[C@@H]1CC#CC=CC#CCC1 1857651182 JGSWONLDXYWFKC-XYVMTBPISA-N 482.620 4.889 30 1 JJEF CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356397059 FNQKKPWLDFTWMB-GOSCKZQVSA-N 482.621 4.551 30 1 JJEF C=C1CC[C@@H]2[C@@](C)(CC[C@H](O)[C@]2(C)CCC(C)(C)O)[C@@H]1Cc1c(OC)oc(C)c(C(=O)OC)c1=O 14929500 IUNGBSYMDFEAMS-BITZRMQVSA-N 490.637 4.587 30 1 JJEF COc1ccc(CCCC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc1 27426709 QVPDOOUPVPVKSS-ZTTYKKJNSA-N 458.595 4.638 30 1 JJEF COc1cc(C(=O)O[C@@H]2C=CC(=O)[C@@]3(CC(=O)O[C@@H]3/C=C(\C)CCC=C(C)C)C2)cc(OC)c1OC 28567247 GREQFJRAEOLMCU-VTZVKHQXSA-N 498.572 4.761 30 1 JJEF C=CC/N=C1\N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1 36379154 HTFDUDVSQDRDFH-NRFANRHFSA-N 454.368 4.585 30 1 JJEF CCCCNC(=O)c1cnc(NCCc2ccc(OCC)c(OC)c2)nc1-c1ccc(C#N)cc1 82160064 OIBPYXLKWLXONO-UHFFFAOYSA-N 473.577 4.607 30 1 JJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)Cc2ccco2)[C@@]13C(=O)O 101342969 ZZXXIBWXPIMIJQ-HBBXXVSVSA-N 454.563 4.680 30 1 JJEF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc(C#N)c(C#N)cc5[nH]4)c3n2)cnn1C 587129429 JVGVVIQCFIPBTP-UHFFFAOYSA-N 483.486 4.623 30 1 JJEF N#CCc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587570526 JEPKEPYBSCBSHF-ABYGYWHVSA-N 459.457 4.908 30 1 JJEF O=C(c1n[nH]c2c1CCN(CC(F)(F)F)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1 1772585437 IOKNVRXRYZUMMP-UHFFFAOYSA-N 496.402 4.647 30 1 JJEF N#Cc1cccc(NC(=O)[C@@H]2CN(c3ccccc3)CC(=O)N2c2ccc3ccsc3c2)c1 1772637934 GJLKPNRVZNNCQE-QHCPKHFHSA-N 452.539 4.633 30 1 JJEF C[C@H]1CN([C@H]2CCc3ccc(NC(=O)c4cccc(C#N)c4)cc32)C[C@@H](C)N1C(=O)C1CCCC1 1857557507 QGLLRGMFOWQMCF-VKIDHGPPSA-N 470.617 4.909 30 1 JJEF C[C@H]1C(=O)S/C(=C\c2cc(O[C@H](C)c3cnc(Cl)nc3)c(O)c(F)c2Br)C1=O 1857561339 VSKHHYKZPWNVHT-GYEIDCBCSA-N 487.734 4.697 30 1 JJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1cc(-c3ccc(Cl)cc3)on1)=CCC[C@@]1(C)O[C@@H]21 1857627646 ALBPFKCTYZJVLK-OPQSODGTSA-N 469.921 4.908 30 1 JJEF COc1c(C(=O)C=Cc2ccc(O)cc2)c(O)c(CC=C(C)C)c2c1[C@@H](OC)[C@H](O)C(C)(C)O2 2356589618 LLCOWFPCADXBOH-FTJBHMTQSA-N 468.546 4.731 30 1 JJEF CC(=O)O[C@H]1C[C@@]2(C)CC([C@H]3CC(=O)C(C)=C[C@H]3OC(C)=O)=C[C@H](O)[C@H]2[C@@]2(C)CCCC(C)(C)[C@H]12 2356787769 BQSFDTKNSPBPEA-PRYBKYTKSA-N 486.649 4.935 30 1 JJEF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccccc1C 29126929 SCFPGRKJYDQUDT-KALGSATCSA-N 479.536 4.529 30 1 JJEF Fc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1 84668898 OMENQPMOVYLTMM-UQQQWYQISA-N 457.332 4.820 30 1 JJEF C=C1[C@@H](O)[C@@H]2/C=C/C[C@@H](C)CCC[C@H](O)/C=C/C(=O)O[C@@]23C(=O)C[C@@H](Cc2ccccc2)[C@@H]3[C@H]1C 100371511 JENNZALRPUAJST-XAKJXQLXSA-N 478.629 4.583 30 1 JJEF biogenic,in-vitro N#Cc1ccc(OCCCN2CCC([C@@](O)(c3cccc(F)c3)c3nccs3)CC2)cc1 211118098 YAYXNECXQXPQIJ-RUZDIDTESA-N 451.567 4.571 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc(I)c2)N1 587737222 DFDYBTHMHXJADA-ADLMAVQZSA-N 485.138 4.884 30 1 JJEF CC(C)(C)OC(=O)n1cc(CO)c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587889002 SYZGMKNLFPGCPI-UHFFFAOYSA-N 487.383 4.934 30 1 JJEF C=C(NNc1ncc(C)cc1Cl)[C@@H]1C(=O)OC(C)=C[C@]12N[C@@H](CC)Cc1c2[nH]c2ccccc12 962963660 WXTAJVFOIWYEPK-RRFXTLBOSA-N 477.996 4.852 30 1 JJEF O=C(CCCCCN1CC=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO 1857627071 BSUODNUAOWBMLO-UHFFFAOYSA-N 487.604 4.841 30 1 JJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C=C[C@H](CC)OC(=O)C=CCCC)[C@H]2C)[C@H](O)[C@@H]1O 2356610291 XTHWIOVPLRZOBP-NQIGASSJSA-N 462.627 4.503 30 1 JJEF CCCCCCCC[C@H](C)C(=O)N1CCC[C@@H]1C(=O)O[C@@H](C(=O)O[C@@H](C(=O)O)C(C)C)C(C)C 2356756133 XZDDLHQSVWZOPD-DXBBTUNJSA-N 483.646 4.584 30 1 JJEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CCC[C@]1(C)O[C@H](C(C)(C)O)C[C@H]1O 2356798121 OXDWPYUQXXIRBJ-QQNWGBJXSA-N 474.638 4.953 30 1 JJEF C=C([C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)[C@H](O)C[C@H](C)[C@H]1C[C@H]1C 2356803477 XDGUEPMQWOUAGM-BSVNBLRCSA-N 458.683 4.755 30 1 JJEF O=C(CCc1ccccc1)N[C@H]1/C(=N/O)CCC[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 96018498 QAYHCFQBVPZDFD-MRJFYQCRSA-N 467.569 4.603 30 3 JJEF COc1cccc(NC(=O)N2CC[C@@H]3[C@H]2c2cc(-c4cccc(C#N)c4)ccc2N(C)[C@@H]3CO)c1 203473780 LAAMETAVAQOWJM-RNJDCESWSA-N 468.557 4.640 30 3 JJEF Cc1cc(S(=O)(=O)N=C2N(Cc3ccccc3)CCN2Cc2ccccc2)c(S)cc1Cl 1655886 PWFWRTNVGBAAPG-UHFFFAOYSA-N 486.062 5.000 30 1 JJEF Nc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)cn1 14957133 LGOFNTKAZMUZQC-UHFFFAOYSA-N 483.469 4.859 30 1 JJEF Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccc3ccccc3c2)C(=O)O)cc1 26495668 QCVGQLXYGHTMTR-XZOQPEGZSA-N 453.629 4.740 30 1 JJEF COC1=C[C@]23C[C@H](C[C@H](c4cc5c(cc4Br)OCO5)[C@H]2C)OC3=C(Br)C1=O 29390651 LGIBSSWDUBGUGL-CFZCINTLSA-N 498.167 4.796 30 1 JJEF C/N=C(/N)c1cccc([C@H]2Oc3ccccc3N(CCCCCN3[C@H](C)CCC[C@H]3C)C2=O)c1 36140623 ULAGMSSZKBSTNR-IPVFLDMMSA-N 462.638 4.922 30 1 JJEF CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc([C@@H](C)CC)c2oc(=O)c(C(=O)OC)cc2c1 95595681 JJAFWZKNGVFHDU-PSLXWICFSA-N 493.556 4.624 30 1 JJEF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95873491 BNRMNWOQADUHFD-NHKHRBQYSA-N 465.597 4.543 30 1 JJEF COc1ccc(C#Cc2ccc([C@@H]3[C@H]4CN(Cc5ccccc5F)CCCCN4[C@H]3CO)cc2)cc1 95874872 XNVMCKCATCPVJZ-MJSOWUPRSA-N 484.615 4.659 30 1 JJEF CCCN(C(=O)N[C@@H](CSc1ccccc1)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2)c1 103242657 VMRBKORJKMKIIE-VWLOTQADSA-N 486.593 4.894 30 1 JJEF Nc1cc2cc(Br)ccc2c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890246 XDZUOVOYOYMRTH-UHFFFAOYSA-N 463.162 4.597 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c2nc(S)oc2c1 587897128 VKNDWMQCNUWXHZ-UHFFFAOYSA-N 470.175 4.896 30 1 JJEF CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1C#Cc1cc(Cl)ccc1OC 587919809 XVFGLQUXJYCZLN-UHFFFAOYSA-N 485.945 4.646 30 1 JJEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)/C=C/c4ccc(Cl)cc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1772627959 UVHPDMNGAYLCND-WMBSBIPPSA-N 470.949 4.815 30 1 JJEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@@H](O)[C@H](C(=O)O)[C@H]5CC[C@@]43C)[C@H]12 2356570125 XHXRCXXGUWSIQZ-TZAXPHMNSA-N 488.665 4.735 30 1 JJEF CCOC(=O)c1cc(/N=C/c2ccc(/C=N/c3ccc(O)c(C(=O)OCC)c3)cc2)ccc1O 12403169 DIJCJNZKUNXUNZ-DPCVLPDWSA-N 460.486 4.952 30 1 JJEF N#Cc1cc(-c2ccoc2)c2ccc(COc3cccc([C@@]4(O)C[C@H]5CO[C@@H](C4)O5)n3)cc2c1 26729338 PMSCUEMREYJDHK-GCCWUPBUSA-N 454.482 4.668 30 1 JJEF CC(C)/N=C(\N)c1ccc2[nH]c(-c3ccc(-c4nc5ccc(/C(N)=N/C(C)C)cc5[nH]4)o3)nc2c1 27304354 QBTZTHREQLHETG-UHFFFAOYSA-N 468.565 4.594 30 1 JJEF CCOC(=O)c1ccc(/N=C2/C(Nc3ccc(C(=O)OCC)cc3)=CC(=O)c3ncccc32)cc1 27647046 JSMMCXAPVLZBGB-BGABXYSRSA-N 469.497 4.748 30 1 JJEF CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cccnc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1 28818230 SREZEGRENRFSJE-AKOOALSVSA-N 494.635 4.819 30 1 JJEF O=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)cc1 43062179 HXABVMBQSMDUNX-OEAKJJBVSA-N 454.964 4.976 30 1 JJEF C=C1CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)[C@@]3(C)CO)[C@@H]2[C@H]1C 85969751 FFMVHFPLIIYYNC-HISGPGQTSA-N 486.693 4.953 30 1 JJEF in-man N#Cc1ccc(-c2ccc(OC[C@H](O)CN3CCCN(Cc4cccc(O)c4Cl)CC3)cc2)cc1 169366545 MHSBGPPDPVSUPT-RUZDIDTESA-N 492.019 4.532 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc(C#N)cn2C)(C(Cl)(Cl)Cl)N1 587686007 VELJFMYWSSYVKN-FVMDXXJSSA-N 465.581 4.946 30 1 JJEF Cc1ccc2nc(Cl)c([C@H]3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)cc2c1 653721939 OKMCJYCDUAMUNY-QHCPKHFHSA-N 471.944 4.876 30 1 JJEF CC1(C)CCc2cc(C3=C(O)C(=Cc4ccc(C[C@H]5OC5(C)C)c(O)c4)OC3=O)c(O)cc2O1 2356711634 KNJYQCYHEZVEJH-JOCHJYFZSA-N 464.514 4.788 30 1 JJEF N#Cc1ncc2nc1OCCCCCOc1cc(OCc3ccccn3)c(Cl)cc1NC(=O)N2 14958234 HATHGVCRFIMWGC-UHFFFAOYSA-N 480.912 4.561 30 1 JJEF CCCCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1 28710469 CXCPDVXKCNGNCA-UHFFFAOYSA-N 486.344 4.532 30 1 JJEF 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487.600 4.577 30 1 JJEF CCCCCCCCCCCCc1nnn(CC(=O)Nc2c(OC)cc(OC)cc2OC)n1 36331116 HSLUXBPFLHOFLX-UHFFFAOYSA-N 461.607 4.801 30 1 JJEF CN/C(=N\S(=O)(=O)c1ccc(F)cc1)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1 49021806 RVRXQJOOVUCQBQ-QFIPXVFZSA-N 470.957 4.793 30 1 JJEF CC1=C[C@@H]2[C@H](C(C)C)C[C@@H]1[C@H]1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)[C@H]21 101867753 IPROWVHDDFWBFT-BFMPGQJVSA-N 451.636 4.756 30 1 JJEF Cc1nn(-c2ccccc2)c(O)c1[C@]1(C(F)(F)F)C(=O)N(Cc2ccco2)C2=C1C(=O)CC(C)(C)C2 104107862 POTWXXGAIKRGOB-RUZDIDTESA-N 499.489 4.965 30 1 JJEF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC#N 169695315 HOTAIHKPYKFYBB-DHIUTWEWSA-N 458.539 4.816 30 1 JJEF Cc1nc(-c2ccccc2)ccc1C(=O)N[C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@H](C3(C)C)[C@]2(C)O1 170115962 NNKIHDSNMAXVOY-MLLDQOGQSA-N 475.442 4.552 30 1 JJEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(C)oc3C)c(C#N)c2c1 587621478 UMPRKOUJXDYOCU-UHFFFAOYSA-N 466.475 4.634 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC[C@@H](O)c2ccccc2)cc1 587885721 BYGSSMFUJIEQFD-XMMPIXPASA-N 453.369 4.849 30 1 JJEF Cc1c(I)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895652 UXLFNLRHXXCYHG-UHFFFAOYSA-N 458.126 4.617 30 1 JJEF N#CC[C@]1(c2ccc(Br)c(F)c2F)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962661833 IEFGFWWOMQIZFM-DHIUTWEWSA-N 486.316 4.531 30 1 JJEF COc1cccc2ccn(CCOc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)c12 1857638140 MGHOYBQAVGNMMU-UHFFFAOYSA-N 453.539 4.513 30 1 JJEF CCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@@H]1CC2(C=C(Cl)C(=O)C(Cl)=C2)O[C@@H]1O 2356418559 NGXMXBNROHVABT-LYLBAIIYSA-N 456.410 4.886 30 1 JJEF CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@H]3CC[C@H]3C[C@](C)(C=O)O[C@H](O)C[C@]34C)[C@@H]2[C@@H]1O 2356632492 DFYVVVKYFYDPMC-FKLSIOCFSA-N 488.665 4.720 30 1 JJEF CCCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 13782763 JSDNXNIANIQEHY-DQEYMECFSA-N 491.632 4.554 30 1 JJEF N#Cc1cccc([C@@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1 26508917 LHGHKGDNPSLMDX-HHHXNRCGSA-N 471.568 4.599 30 1 JJEF COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)c(F)c2)cc1CN(C)CCN(C)C 45303091 ZTIJAJATAVCRSZ-UHFFFAOYSA-N 460.553 4.619 30 1 JJEF C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](CC(C)=O)[C@@H]([C@@H](O)[C@H]12)C3(C)C 85508817 BGEUBIZVUSENFT-SDLIWSSISA-N 460.611 4.545 30 1 JJEF biogenic,in-vitro CC1=CCC[C@H]2[C@@H](C)[C@@](C)(Cc3c(O)c(O)cc(/N=C/CS(=O)(=O)O)c3O)CC[C@]12C 169721127 MTMPMGHBQBTLFK-PMPKTHCBSA-N 451.585 4.735 30 1 JJEF CC(C)[C@H](OCc1ccccc1)[C@@H](C)C=NO[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1 254101029 DBEDSIZKWMXGQI-CGEPWOFHSA-N 464.610 4.995 30 1 JJEF N#Cc1cc(Cl)c2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)nc2c1 587172547 HYQMKTJSDAOBOP-OAHLLOKOSA-N 490.970 4.861 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C2CCN(C(=O)C(F)(F)F)CC2)(C(F)(F)F)N1 587709245 JQCNBSGITXPKFB-FVMDXXJSSA-N 491.245 4.681 30 1 JJEF C#CCNC(=O)c1ccccc1[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587739282 AIZPXHAGCRYAQB-QUGAMOGWSA-N 477.377 4.777 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C2CCN(C(=O)OC(C)(C)C)CC2)N1 587770225 RMLBCHTXWDMWMZ-FPTDNZKUSA-N 466.395 4.878 30 1 JJEF N#Cc1c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1Cl 587876456 FYQJMRVYPBRIPL-UHFFFAOYSA-N 471.569 4.574 30 1 JJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(N)c1NC(=O)OC(C)(C)C 587880553 QYRHXVRJRKZOAC-UHFFFAOYSA-N 462.377 4.941 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(I)c2[nH]ccc2c1 587894844 DAOGAIJOZOFZOH-UHFFFAOYSA-N 483.136 4.790 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(I)cccc2c1 587894951 ITVKHNPNQRAKIS-UHFFFAOYSA-N 495.147 4.857 30 1 JJEF CC1(C)OB(c2ccc([C@@H]3NCCc4cc(-c5ccccc5)ccc43)cc2[N+](=O)[O-])OC1(C)C 962659205 FBVPVHONNOJQCF-VWLOTQADSA-N 456.351 4.796 30 1 JJEF CSC(SC)=C(C(C)=O)[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963166005 CBALTSWCERDCIL-DYVFJYSZSA-N 453.935 4.700 30 1 JJEF O=C[C@H](c1nc2ccccc2s1)[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963182626 PHYMLSCSXPZXRM-CXMBCZLWSA-N 454.857 4.591 30 1 JJEF N=C1N[C@@]2(CO1)c1cc(-c3cncc(C#CC4CC4)c3)ccc1Oc1cnc(C3=CCOCC3)cc12 1857765186 VTKAPBZSHLAGJS-LJAQVGFWSA-N 476.536 4.613 30 1 JJEF Cc1c(/N=C/c2ccc(-c3ccc(Br)cc3C(=O)O)o2)c(=O)n(-c2ccccc2)n1C 40567275 ZRYQRHYHZDCPDK-DHRITJCHSA-N 480.318 4.956 30 1 JJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(SCCO)=C(SCCO)C1=O 43574841 NIUYJIALRYVOSG-XMECYREJSA-N 464.693 4.916 30 1 JJEF CCn1nc(C)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 95585263 SLDPWMPROSLAHJ-UHFFFAOYSA-N 465.560 4.800 30 1 JJEF CN(C)C(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 224564554 ICDUYZKFFREBSC-NRFANRHFSA-N 468.435 4.859 30 1 JJEF CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)B1O[C@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 653709168 UWJYWRHUTFELAL-PFZXUFBWSA-N 478.483 4.868 30 1 JJEF COc1ccc2c(c1OC)[C@](C)([C@H](C#N)c1ccccc1F)N(C(=O)c1ccccc1N)CC2 963139614 LRWKGMUZRIFKTE-HRFSGMKKSA-N 459.521 4.646 30 1 JJEF CCN(CC)CCNC(=O)C1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1 1772627520 UYYOYSFFWXAVCM-YHARCJFQSA-N 452.545 4.869 30 1 JJEF CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 13783758 ROWFSYNHZPRCKO-YONBONMOSA-N 484.589 4.785 30 1 JJEF N#Cc1ccc(Cn2cncc2CN(CCc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1 13863880 NGWHQWBIMKMHDC-PMERELPUSA-N 489.623 4.649 30 1 JJEF C/N=C(/N)c1cccc([C@@H]2Oc3ccccc3N(CCCCCN3[C@@H](C)CCC[C@@H]3C)C2=O)c1 27416749 ULAGMSSZKBSTNR-WOVHNISZSA-N 462.638 4.922 30 1 JJEF COc1ccccc1CN1CCC(C#N)(CNC(=O)c2cc(CC(C)C)n(-c3ccccc3)n2)CC1 72124519 PZXSUDLUONSZFX-UHFFFAOYSA-N 485.632 4.615 30 1 JJEF CC(C)(C)OC(=O)COc1ccc(CC2=C(C3=CN[C@@H]4C=CC=C[C@H]34)c3ccccc3C(=O)C2=O)cc1 72190069 FUPVNXIRQSPKMZ-QFQXNSOFSA-N 495.575 4.767 30 1 JJEF in-vivo CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC=O)C[C@H](O)[C@H]3O)[C@@H]2C)CC=C1C 169314385 YUSAXBGPUJUIOF-KJRSOSGQSA-N 458.639 4.545 30 1 JJEF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CSc5ccccc5C#N)[nH]c4c3)cc2)CC1 586964360 BAJDDRNJKANRMJ-UHFFFAOYSA-N 496.640 4.727 30 1 JJEF N#CCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21 653699589 GETCAYLRKBUXAK-UHFFFAOYSA-N 486.787 5.000 30 1 JJEF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2c(F)c(F)c(F)c(F)c2F)(C(F)(F)F)N1 962706276 XASYBDSBPPQZMU-PWJLMRLQSA-N 497.235 4.945 30 1 JJEF Cc1ccc2c(c1)CCCN2/C=C1\C(=O)c2ccccc2[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962900363 IISPTSOHWNCTJX-SUPDKFMASA-N 468.528 4.510 30 1 JJEF CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(Nc1ncnc(Nc3ccc(C#N)cc3Cl)c1[N+](=O)[O-])C2 1772576308 IEEALEILWWFWFN-HZPDHXFCSA-N 499.959 4.996 30 1 JJEF Cc1ncc(C#CCN(c2ccc3ncn(C)c(=O)c3c2)c2c(Cl)cccc2Cl)cn1 1857590598 IFRBXECGVFNHIN-UHFFFAOYSA-N 450.329 4.529 30 1 JJEF N#Cc1ccc(C=Cc2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)O)c1 1857624460 IQUWNYCTJYEFBD-UHFFFAOYSA-N 464.930 4.832 30 1 JJEF O=C1NC(=Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)S/C1=C/c1cccc([N+](=O)[O-])c1 1857768035 ODMXSDHNZUOXDI-CAOOACKPSA-N 467.576 4.806 30 1 JJEF C=C(C)[C@H]1CC[C@]2(CO)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4[C@@](C)(CO)[C@H](O)CC[C@@]43C)[C@@]1(C)C[C@H]2O 2356405435 SXZUSFVVINPQRT-ZAVPJLOLSA-N 474.726 4.940 30 1 JJEF CN/C(=N\CCC[C@H](c1ccc(Cl)c(Cl)c1)c1ccccn1)NCCCc1c[nH]cn1 26180118 WHRYPZRCIKGHDL-LJQANCHMSA-N 459.425 4.821 30 1 JJEF CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccncc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1 71296878 AJBWAUOAZGNIHB-UHFFFAOYSA-N 485.584 4.818 30 1 JJEF N#C[C@H](COC(=O)Nc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1 82064957 AYJOVQKHRUGTCG-RPWUZVMVSA-N 492.576 4.509 30 1 JJEF CCn1nc(C)c(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1C 95583668 CFTBUDDENGLIAR-UHFFFAOYSA-N 480.575 4.503 30 1 JJEF COc1cc(Nc2ncc(Cl)c(-c3cc(F)cc(CC#N)c3)n2)ccc1N1CCN(C)CC1 96272922 DBXCSUGFLBSBAW-UHFFFAOYSA-N 466.948 4.506 30 1 JJEF COc1ccc(-c2nc3cccc(C#N)c3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948649 QJCGPFPTLNOGJW-UHFFFAOYSA-N 483.347 4.673 30 1 JJEF C#CCN(Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190871 PKLCUZZJVQEMOP-SANMLTNESA-N 465.513 4.671 30 1 JJEF COc1cc2c3c(c1)O[C@](c1cc(C#N)c4nc5ccccc5n4c1)(c1ccccc1O)[C@@H](C2)C3=O 587436331 NYWCWYAKTWECLH-KCWXNJEJSA-N 473.488 4.765 30 1 JJEF Cc1cc(-c2ccccc2)nc(OC[C@@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c1C#N 962662615 ISUNULGZQDIKBV-KYJUHHDHSA-N 492.579 4.870 30 1 JJEF CC=CC=CC(=O)N1CC[C@]23c4ccccc4N[C@@H]4Nc5cccc6c5[C@]42CCN([C@@H]6[C@@H]2OC2(C)C)[C@H]13 2356680594 NGWRTMWKLOPVRM-KOZHPQHLSA-N 494.639 4.668 30 1 JJEF CCOc1cccc(-c2cc(C#N)ccc2C#C[C@](O)(c2ccc(C#N)cc2)c2cncn2C)c1 13488765 QYLBZDCYGRTUQE-LJAQVGFWSA-N 458.521 4.517 30 1 JJEF CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O 43356627 YJTIRCNWZUWHDJ-KTKRTIGZSA-N 499.522 4.532 30 1 JJEF N#CCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82210675 ZYODRHJFJBTGCI-CLJLJLNGSA-N 465.638 4.944 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(O)cc1 82231057 AVDMBMASDXZYKC-LPJHWYTOSA-N 453.535 4.721 30 1 JJEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2 101633416 ZOSIQSVYSJFWEA-XXBRTLJISA-N 492.366 4.812 30 1 JJEF COc1cccc(CCSc2nc(N3C[C@H](C)O[C@H](C)C3)c3c(c2C#N)CC(C)(C)OC3)c1 219269773 DGKPAYDCADKTIT-HDICACEKSA-N 467.635 4.762 30 1 JJEF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(C#N)cc(Cl)c3[nH]1)C(=O)OC2 586914752 BEXHYHXASJRUNT-QCDXTXTGSA-N 451.910 4.903 30 1 JJEF COC(=O)C(=NNc1ccccc1OC)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 586997663 VEYLYLKCHHOXKU-UHFFFAOYSA-N 451.482 4.752 30 1 JJEF C=CCNc1nc(N)c([C@]2(c3ccc(C)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587851259 HZMZBIRYYQKFCY-QKFKETGDSA-N 487.442 5.359 30 1 JJEF CCOC(=O)C[C@@]1(c2ccc(C#N)cc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962623195 CMXZDARSGKONGP-LITSAYRRSA-N 451.570 4.502 30 1 JJEF Cc1cc(C#N)cc(C)c1Oc1nc(=NC2CCN(Cc3ccc(N)cc3)CC2)[nH]c2c1CSC2 1857568919 MAEGTRNSTWAOTJ-UHFFFAOYSA-N 486.645 4.585 30 1 JJEF CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](OC(=O)C=Cc4ccccc4)[C@H](C)C[C@]3(O)C1=O)C2(C)C 2356346416 QWCWFWSASCMKEX-XODPLBCYSA-N 464.602 4.738 30 1 JJEF CC(=O)O[C@@H]1C=C(C)C(=O)C[C@@H]1C1=C[C@H](O)[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3[C@@H](OC(C)=O)C[C@@]2(C)C1 2356787766 BQSFDTKNSPBPEA-OOMGRWJBSA-N 486.649 4.935 30 1 JJEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CCC[C@]1(C)O[C@@H](C(C)(C)O)C[C@@H]1O 2356798120 OXDWPYUQXXIRBJ-OARDWFSCSA-N 474.638 4.953 30 1 JJEF COCCOc1ncccc1[C@@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176526 OLSHAJBOFNROQW-JOCHJYFZSA-N 478.570 4.960 30 1 JJEF C[C@@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4[C@@](C)(CO)C(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]12C 255200882 BSHJLQQNFATZFT-UHUHJXBZSA-N 486.693 4.877 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(C#N)cn2C)(C(Cl)(Cl)Cl)N1 587686011 VELJFMYWSSYVKN-XXFAHNHDSA-N 465.581 4.946 30 1 JJEF Cc1ccc(C(=O)O)cc1NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890546 LTDHBNWDRXUOCR-UHFFFAOYSA-N 471.340 4.916 30 1 JJEF COc1ccnc(-n2cccc2[C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1C#N 962645889 YSEKHTKAZNASFK-NEKDWFFYSA-N 461.569 4.589 30 1 JJEF Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)/C(=C/Nc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21 963524128 IVZZDSQAORQKEB-IDBBTOPRSA-N 494.469 4.754 30 1 JJEF Cc1cc(OCCN(Cc2ccc3c(c2)OCO3)c2nc(C#N)ncc2F)cc(C)c1Cl 1772586026 CPODKUQZWXZDIL-UHFFFAOYSA-N 454.889 4.572 30 1 JJEF COc1cc(OC)c(/C=C/C(=O)c2ccc(NCc3cn(Cc4ccccc4)nn3)cc2)c(OC)c1 1857546367 PHNWHYATYLCAOY-BUHFOSPRSA-N 484.556 4.860 30 1 JJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H](OC(=O)C=C(C)C)[C@@]21C 2356662443 QQJCMJHTWPMGCB-ASDDMQATSA-N 460.611 4.951 30 1 JJEF N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(CNC4CC4)cc23)nc1 148483035 QGLRWBKXHAWGEQ-UHFFFAOYSA-N 493.402 4.746 30 1 JJEF C=C1CC/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 238741589 AKSALEFCWBDVLE-CEVCBNBBSA-N 460.567 4.928 30 1 JJEF C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O 257548941 TVLLLIMEZXBDHC-GXTJEKNASA-N 490.725 4.796 30 1 JJEF endogenous,in-man CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2[C@]12N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962775041 YWSFRZUQPHMQKQ-CJAUYULYSA-N 471.475 4.856 30 1 JJEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@]3(C)C[C@H](O)[C@H](O)[C@@H](C)[C@@H]3CC[C@]12O)C(C)C 2356456095 RCNRBDGMWATDJW-DOJHQNCVSA-N 462.715 4.937 30 1 JJEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@]2(C)[C@@H](OC(=O)C(C)=CC)[C@H]1OC(=O)C(C)=CC 2356492114 XJZZTTFVRLHDTE-IPTDFQASSA-N 474.594 4.764 30 1 JJEF C=C([C@H](C[C@@H]1[C@H](C=C(C)C(=O)O)C1(C)C)OC(=O)c1ccccc1)[C@@H](OC(C)=O)C1=C[C@@H](C)CC1=O 2356691482 LGLWXLYULSHSAA-VWIBPOSQSA-N 494.584 4.928 30 1 JJEF CCOc1c(Br)cc(C#N)cc1CNCCCNc1cc(O)c2ccccc2n1 13487772 NEMATKSPKXWIKZ-UHFFFAOYSA-N 455.356 4.565 30 1 JJEF O=C(CCCCCCNC(=O)c1ccc(N(C(=O)c2ccccc2)c2ccccc2)cc1)NO 72315902 VLAJIDUSBGICQB-UHFFFAOYSA-N 459.546 4.851 30 1 JJEF CCCN(C(=O)N[C@@H](CSCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2C)c1 103242665 ZVGUKUPLBVJHAY-DEOSSOPVSA-N 480.630 4.799 30 1 JJEF CCc1cc(C2CC2)c(-c2nnc(OC)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150164459 AWIHRPYWYTZZJT-UHFFFAOYSA-N 455.562 4.812 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3CC=CC(=O)[C@@]32C)[C@@H]2CC[C@H]([C@@](C)(O)[C@H]3CC(C)=C(C)C(=O)O3)[C@]21C 238735136 OPBMWKKZPMWIGN-IKQYNNDNSA-N 496.644 4.855 30 1 JJEF C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@@H](OC(C)=O)C[C@H]3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@]23CC[C@H]1C 473133721 CCKILWOWDZILRL-UVCLTONYSA-N 462.583 4.698 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(CN3CCCC3)c(C#N)c3ccccn23)N1 587769593 OKAWHMCZZABIAT-WNSKOXEYSA-N 467.386 4.932 30 1 JJEF Cc1cc(-c2ccccc2)nc(OC[C@@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1C#N 962662626 ISUNULGZQDIKBV-XZWHSSHBSA-N 492.579 4.870 30 1 JJEF N#Cc1cccnc1Oc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1 962700231 QAURESWAKCJAAM-UXHICEINSA-N 457.383 4.592 30 1 JJEF CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1OC 1772601864 DRLZPFBKVROOAN-OAQYLSRUSA-N 484.434 4.525 30 1 JJEF CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 49694859 SFYUTWWSUHXVSI-UHFFFAOYSA-N 485.600 4.963 30 1 JJEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CCOCC2)n2c1nc1ccccc12 72107770 OOFBJLPPMJXKQY-UHFFFAOYSA-N 465.479 4.789 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(F)cc1-c1ccn[nH]1 95583475 DAFFKFHRIQPXOB-UHFFFAOYSA-N 475.914 4.790 30 1 JJEF N#Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccccc5)C[C@H]34)cc2)c1 95873651 XVJXRFRHWWJGLK-FCEKVYKBSA-N 466.585 4.682 30 1 JJEF COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)NCc2ccc(C(=O)NCCS)cc2)cc1 116536305 BUXPYIKGVMPYJG-UHFFFAOYSA-N 485.609 4.947 30 1 JJEF COc1ccccc1CN(C)Cc1c(O)cccc1/C=C1\COc2cc(OC)c(OC)cc2C1=O 1772580173 JUFDMLIWEJVRCR-UDWIEESQSA-N 475.541 4.709 30 1 JJEF CCN(CC)CCOC[C@@H]1C(C(=O)Nc2cc(Cl)ccc2Cl)=C(C)NC2=C1C(=O)CCC2 1857603810 LAVCGNFYSXUGRO-QGZVFWFLSA-N 480.436 4.791 30 1 JJEF CC(=CCC[C@@]1(C)C=CC2=C(O1)C(=O)C=C(C)C2=O)CCC=C1CC[C@@H](C(C)(C)O)OC1=O 2356421594 OIQBXXKIEISZRJ-CUNXSJBXSA-N 454.563 4.593 30 1 JJEF CC1(C)C2=CC(=c3ccc(=C4C=CC(=[N+]([O])[O-])C=C4)o3)C=C(c3ccccc3)N2c2ccccc21 2356834910 MMFCKPTZYUWBLA-UHFFFAOYSA-N 459.525 4.740 30 1 JJEF O=C1C[C@H]2CC(=O)c3c(O)cccc3[C@]23C(=C2C=CC(=O)c4c(O)ccc3c42)c2cccc(O)c21 59182981 JPASHCUBVCPLBJ-CAMPQQCRSA-N 462.457 4.555 30 1 JJEF biogenic N#Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@@H]34)cc2)cc1 95875578 CJXLQMIVPHJLDO-KCHLEUMXSA-N 484.575 4.821 30 1 JJEF CC(C)=CC[C@@]12OC(C)(C)[C@H]3C[C@@]4(Oc5c(c(O)cc6c5C(C)(C)[C@@H](C)O6)C(=O)C4=C[C@H]31)C2=O 257545301 SSBHLVYWWRGJOH-UVJIZOSVSA-N 464.558 4.814 30 1 JJEF N#Cc1cc(Br)c2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc2c1 587170725 GUIILSZENZRSQC-UHFFFAOYSA-N 471.311 4.804 30 1 JJEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(F)cc(F)c3)c(C#N)c2c1 587619063 ATGXUGBYEIPXEG-UHFFFAOYSA-N 484.440 4.702 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c2cccnc2c1O 587889028 UENQHHQXBPXULH-UHFFFAOYSA-N 464.146 4.720 30 1 JJEF N#Cc1cccc(C(=O)Nc2cccc3c2CC[C@@H]3N2C[C@@H]3CC[C@H](C2)N3C(=O)CC2CCC2)c1 1857541428 CWQDSOLARSSRLX-OBTVHEKISA-N 468.601 4.663 30 1 JJEF C[C@H](Oc1ccnc(Nc2cnn(C)c2)c1)c1cccc(C(=O)NCc2ccc(C#N)cc2)c1 1857758362 ZHYXFPXSSBDCDD-SFHVURJKSA-N 452.518 4.500 30 1 JJEF C[C@H](C[C@H](O)[C@@]1([C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)CO1)[C@@H]1C[C@H]1C 2356453419 YCRWRXLGZMMTJD-CRNLXPKASA-N 458.683 4.997 30 1 JJEF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 2356546147 BLMUUSHYSUGIDO-ZWEKWIFMSA-N 473.617 4.614 30 1 JJEF COC1=C[C@]2(C=CC1=O)C[C@H](C)[C@H](C)[C@H](OC(=O)c1ccccc1)c1cc3c(c(OC)c12)OCO3 2356589288 WPXTWXJHZNOHEL-FATGXQRNSA-N 476.525 4.905 30 1 JJEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc4[nH]ccc34)C[C@@H]1C)C2=O 2356624662 JEZQOBLQNSSODL-MCFWBGNESA-N 452.894 4.757 30 1 JJEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@H](O)CCCO)C1 2356651382 MGPICXCCZUPHAY-AJQXHXRPSA-N 457.699 4.867 30 1 JJEF C=C1C=C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]1n1cc(C)c(=O)[nH]c1=O 28864490 XBAKGFNQGKSSEE-YTMVLYRLSA-N 492.575 4.864 30 1 JJEF COc1ccc(CCNc2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)c(-c3ccc(C#N)cc3)n2)cc1 82154474 CLWXOCYFFJXJQS-DFBJGRDBSA-N 469.589 4.987 30 1 JJEF N#CCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 82197193 CUJINSCSTUSHSL-IZLXSDGUSA-N 497.595 4.741 30 1 JJEF N#Cc1cccc(C2=Nc3cc(N4CCSCC4)c(C#Cc4ccccc4)cc3NC(=O)C2)c1 101096966 JRCPWACHCGGGFU-UHFFFAOYSA-N 462.578 4.974 30 1 JJEF C[C@H]1CN([C@H](C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)C[C@@H](C)N1 169701094 QRVDKFYXIGYWDP-CEXWTWQISA-N 460.626 4.870 30 1 JJEF C#CCN(Cc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587191478 VFZMVSVZYRKZGZ-UHFFFAOYSA-N 469.472 4.785 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC(=O)C2CCCCC2)c(C(=O)O)c1 587880870 FGENTDJMFNOURD-UHFFFAOYSA-N 487.383 4.921 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(Br)c1C(=O)O 587900557 SCQIOBLVGOPTAB-UHFFFAOYSA-N 460.505 4.677 30 1 JJEF C[C@]1(c2ccc(F)c(C#N)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963449604 REFYOUIERWARTQ-HOFKKMOUSA-N 453.473 4.594 30 1 JJEF O=C1Nc2ccc(Br)cc2/C1=N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 32690953 XQWSXOBTGZVEHM-DPVRZMGRSA-N 491.389 4.640 30 3 JJEF CCOP(=O)(OCC)[C@@]1(C(F)(F)F)c2c(C)nn(-c3ccc(Cl)cc3)c2NC(=O)[C@H]1C#N 82053277 OWPOUMUDWNLMLE-RDTXWAMCSA-N 490.806 4.950 30 1 JJEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@@H]2[C@@H]3C[C@H]4OC(=O)CC=CC4=C(C)[C@H]3CC[C@]12C 169355541 CNWDLTNXJPRUTP-GVEYUORNSA-N 452.591 4.914 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2[C@](C)([C@@H](O)C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@@]23C)[C@@H](C=O)[C@@H]1C(C)=O 238768404 CITMISFQWNZYKB-WXNGDZKVSA-N 460.655 4.978 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C2CCN(C(=O)C(F)(F)F)CC2)(C(F)(F)F)N1 587709246 JQCNBSGITXPKFB-JDNHERCYSA-N 491.245 4.681 30 1 JJEF C=C[C@@]1(c2ccc(OC)cc2)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963776010 KTYPPMDPNPGACF-SSEXGKCCSA-N 496.563 4.891 30 1 JJEF COc1cc(-c2[nH]c(=NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC 1857648546 XVLFDROZMUKWLL-UHFFFAOYSA-N 498.539 4.562 30 1 JJEF CCCCCCC[C@H](CC=CCCC(=O)N(C)CC(=CCl)[C@]12O[C@@H]1C[C@@H](O)[C@H](C)C2=O)OC 2356411421 ORRFIXSGNXBETO-LVJRAGFQSA-N 484.077 4.777 30 1 JJEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C 2356456096 RCNRBDGMWATDJW-DOMXSVHKSA-N 462.715 4.937 30 1 JJEF CCC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC(C)(C)C(=O)O)c(Cl)c1Cl)C2 27890357 HZOFTZQCXFQZIA-JOCHJYFZSA-N 455.334 4.868 30 1 JJEF Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/OCc1ccccc1 29043943 KWGOTWZNNOUINW-HIWRWHBISA-N 467.508 4.890 30 1 JJEF Nc1ccccc1NC(=O)c1ccc(C/N=C2/N[C@H](c3ccc(C(F)(F)F)cc3)CO2)cc1 474603825 CWMNOKNVRDNOMV-NRFANRHFSA-N 454.452 4.757 30 1 JJEF C#CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587677192 JVZFGJBCTBADMJ-JEOXALJRSA-N 453.149 4.986 30 1 JJEF CC=C(C)C(=O)O[C@@H]1[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]3[C@H](CC[C@]4(C)O[C@@H]4[C@]12C)C3(C)C 2356541823 IKXNWNFFCCKMQQ-ZHIDUSAISA-N 472.622 4.951 30 1 JJEF C=C1[C@@H]2[C@H]([C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)CC)[C@H]([C@H](C)OC(C)=O)C(=O)[C@@H]2OC(=O)[C@H](C)CC 2356634222 BYRCJNYNONDTTJ-RCXBWHSFSA-N 490.637 4.827 30 1 JJEF CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)N/C(N)=N/CCCO)cc1 28826085 KXZRBJMRWLYCAW-UHFFFAOYSA-N 486.037 4.880 30 1 JJEF Cc1ccc(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c(C#N)c1 36242294 ZFOIWGFSCMNLFS-LYBRWQEESA-N 450.535 4.961 30 1 JJEF CCCCCCC[C@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@]12O[C@H]1[C@H](OC(C)=O)CCC2=O)OC 85949226 UADSYHULFVDMCJ-AMNPGBEPSA-N 498.060 4.760 30 1 JJEF CCCCCCC[C@H]1C[C@H]2CCC3=C(C(=O)OCCCCNC(=N)N)[C@H](CCCCC)N=C(N1)N32 95562256 JHUNDPSWNACCLC-BDTNDASRSA-N 488.721 4.552 30 1 JJEF CCCc1cn([C@H]2C[C@@H]3O[C@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(C#CCc3ccccc3)cc2)nn1 95793549 PTUVSCYEUZWEJS-YSLHKSLUSA-N 499.655 4.696 30 1 JJEF N#C[C@H]1C[C@H](N(CC2CC2)C2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 473170687 IIPWOWAPHQGQFU-OAOOKAIFSA-N 467.017 4.877 30 1 JJEF C#CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Br)ccc21 587324922 VRRXSRSGNHDVFJ-RCZVLFRGSA-N 492.300 4.528 30 1 JJEF COC(=O)/C=C\c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)(F)F 587891636 LBHNEBPYFWJRCU-TWGQIWQCSA-N 486.273 4.789 30 1 JJEF COc1nc2ccc(C#N)cc2cc1[C@@H](c1ccco1)[C@@](O)(CCN(C)C)c1cccc(F)c1 1857763733 VVJFQTLKTBIKLL-AHKZPQOWSA-N 459.521 4.819 30 1 JJEF CNc1nc2cnc(Nc3ccc(/N=C(\C)O)cc3)cc2n1-c1cc(OC)c(OC)c(OC)c1 82084992 CKLYOZCJUBOKMY-UHFFFAOYSA-N 462.510 4.840 30 3 JJEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)n3)cc2c1 599118 LBKHEHIDDIEBSX-FDJWOJMMSA-N 454.482 4.668 30 1 JJEF Cc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1F)=N[C@@H]2C 13821094 VTXDWOOLDDTASH-LJQANCHMSA-N 489.554 4.958 30 1 JJEF C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c(=O)c(O)c(-c3ccc(O)cc3O)oc12 70454328 DFWXCFRJHQTPPZ-CQSZACIVSA-N 470.518 4.577 30 1 JJEF biogenic,in-vitro N#Cc1cc(Br)c2[nH]c(/C=C/c3cccc(I)c3)nc2c1 587184345 RAZBVJHXZXHLTL-SNAWJCMRSA-N 450.077 4.972 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccc(C#N)cc2)N1 587701988 DDVRIRZOPCWELK-NSPYISDASA-N 455.249 4.759 30 1 JJEF CN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)CC1 96921201 FLEGAGSWJVQGPK-TURZUDJPSA-N 493.032 4.780 30 1 JJEF N/C(=N/O)c1ccc(OCCCCC(=O)Nc2ccc3oc(Nc4ccccc4)nc3c2)cc1 205427640 BBIHNWXCAPRXPJ-UHFFFAOYSA-N 459.506 4.854 30 1 JJEF COC(=O)c1cc(Br)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586913735 RYYHOVBSWUBRJN-HXUWFJFHSA-N 463.372 4.762 30 1 JJEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CCCCC3)c(C#N)c2c1 587621107 OKOPOSRDTVCHHE-UHFFFAOYSA-N 454.508 4.805 30 1 JJEF C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 2178319823 BBGJDOFVCMSOBF-QBHLCAJUSA-N 490.596 4.662 30 1 JJEF COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(Cl)cc2)c1 28824570 NPUZWSRSWJXSIL-QFIPXVFZSA-N 487.936 4.581 30 1 JJEF CCCCCCCCCCCCCCC(=O)NCCCNCCCNCCCCNCCCN 44005103 GLAJVIHRLHVWKD-UHFFFAOYSA-N 483.830 4.872 30 1 JJEF C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(Cl)cc2)=C(c2ccc(/C(N)=N/O)cc2)O1 72170933 QHTZJDBCNLURTB-VWLOTQADSA-N 482.989 4.999 30 1 JJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OCC(=O)O 104083144 QMVYEFFNCLTJLS-UNJZAIIMSA-N 498.329 4.884 30 1 JJEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ncccc34)CC1)CC2 299804928 REDQYSRGGWSYHE-OKDASEJXSA-N 452.602 4.886 30 1 JJEF CC(=O)c1cc2c(o1)C(=O)C(Br)=C[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587679020 DYNJIZNDYYGZHS-RLBGWGEZSA-N 483.131 4.637 30 1 JJEF C=CCSc1nn2c(/C=N/NC(=S)Nc3ccc(O)cc3)c(-c3ccccc3)nc2s1 1857543493 ANVDPPMLJJCICY-LPYMAVHISA-N 466.617 4.762 30 1 JJEF CC(C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)[C@]1(C)C=C(O)C(=O)C(C)(C)[C@@H]1C[C@H]3O 2356395702 UHUNEDUYMMOJKF-SYIIUCQOSA-N 486.693 4.809 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2CC3=C(C)C(=O)O[C@@H]3C=C(C)CC[C@@H](OC(=O)c3ccccc3)[C@@]12C 2356494514 GAGKMCOQPVBDOW-IVLKVITFSA-N 494.584 4.700 30 1 JJEF COc1ccc(C#Cc2cnc(N)nc2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 14957137 RRZDLEADQGXQKI-UHFFFAOYSA-N 495.505 4.729 30 1 JJEF COC(=O)[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N)C(C)C 45337327 QBLNWIRPBUTGHP-FQEVSTJZSA-N 485.371 4.840 30 1 JJEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@@]2(C)CCC1=CCOC1=O 53313382 VPWOXFQVHSZXGB-ZEJPXBKLSA-N 486.630 4.922 30 1 JJEF CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@@H]1c1ccccc1OCCO 96176513 ZPGZYXSTCTWACC-HSZRJFAPSA-N 461.514 4.833 30 1 JJEF COC(=O)C[C@@H](C(C)(C)C(=O)OC)[C@@]1(C)C(=O)C=C(C)[C@@]12CC[C@]1(C)C2=CC(=O)O[C@H]1c1ccoc1 197879088 CCEOEBVPPOEYLJ-KFYAJZQUSA-N 498.572 4.504 30 1 JJEF biogenic,in-vitro COC(=O)[C@]1(C)C[C@@H]2[C@]3(C)CC[C@]4(C)C5=CC(=O)C(O)=C(C)C5=CC=C4C3=C(C)C[C@]2(C)[C@@H](O)[C@@H]1O 257379024 APGPWXZLGUDEGW-LGGXHFKFSA-N 494.628 4.648 30 1 JJEF COc1ccc(C(=O)O[C@H](CC=C(C)C)c2cc(OC)c3c(c2OC)/C(=N/O)C=C/C3=N\O)cc1 299828946 JPLKEVYBFRJERS-IFBMOGEOSA-N 480.517 4.893 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1CN1CCN(C(=O)OC(C)(C)C)CC1 587914452 AYCHJITUGSVFRA-UHFFFAOYSA-N 458.961 4.940 30 1 JJEF CC1(C)OB(c2ccc([C@@H]3NCCc4cc(-c5ccccc5)ccc43)c([N+](=O)[O-])c2)OC1(C)C 962660218 HNZWYWZOSOPRER-RUZDIDTESA-N 456.351 4.796 30 1 JJEF C=CCc1c(C)nc(SC[C@]2(C(C)(C)C)NCCc3cc4cccc(OC)c4nc32)nc1O 963048123 RYPQJQBOFVWOCQ-SANMLTNESA-N 464.635 4.955 30 1 JJEF C#CCOc1ccc([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1 963449670 RNEWEYFIXGBBFE-SVEHJYQDSA-N 464.521 4.595 30 1 JJEF CC(C)NC(=O)N1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 1772593934 UIZUNUMWRCDUSQ-OAQYLSRUSA-N 483.450 4.690 30 1 JJEF CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](OC(=O)C=Cc4ccccc4)[C@H](C)C[C@@]3(O)C1=O)C2(C)C 2356346414 QWCWFWSASCMKEX-NHDVHVSDSA-N 464.602 4.738 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@H]1CC[C@H]2O 2356440110 NTIQDVXBXGAVJL-SPXXJPMQSA-N 480.649 4.747 30 1 JJEF COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1 28818133 LTHPEUUEWQVVRQ-HKBQPEDESA-N 496.655 4.735 30 1 JJEF CCOc1ccc(Cc2nc3cc(/N=C(/N)c4ccoc4)ccc3n2CCN(CC)CC)cc1 34875295 RTUBIUSQURCFDE-UHFFFAOYSA-N 459.594 4.998 30 1 JJEF CCOc1ccc(CCNc2ncc(C(=O)N[C@H](C)CC)c(-c3ccc(C#N)cc3)n2)cc1OC 82158830 QRPSJVVWJIVZKB-GOSISDBHSA-N 473.577 4.605 30 1 JJEF COc1cc([C@H]2CC(=NOC(=O)c3cccc(O)c3)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O 95557804 DYCZVMZGOOZAKO-FGZHOGPDSA-N 492.528 4.542 30 1 JJEF CCc1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(-c2ccccc2)n1 95584699 YJLKXQRZENVABB-UHFFFAOYSA-N 463.544 4.627 30 1 JJEF COc1ccc(C/N=C/C2=C(O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 103537091 CPBPKQHAJAWLSP-ZVHZXABRSA-N 454.573 4.913 30 1 JJEF COc1ccc(-c2nc3ccccn3c2/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC 169328452 WTHHLVNJLOEQAJ-ZHACJKMWSA-N 474.513 4.940 30 1 JJEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@@H]2[C@@H]3C[C@H]4OC(=O)CC=CC4=C(C)[C@@H]3CC[C@]12C 253654710 CNWDLTNXJPRUTP-KGOWVDIBSA-N 452.591 4.914 30 1 JJEF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cc(Cl)nc(C#N)c4[nH]3)nc2n1 587115676 WDOLYMKRRBXTRU-UHFFFAOYSA-N 451.865 4.949 30 1 JJEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21CC(C)(C)CC(=O)/C1=C\N(C)C 963842271 WVTDFPYXWRGAKD-IIBHJYJRSA-N 470.610 4.661 30 1 JJEF CC#C[C@H](CC(=O)O)c1ccc(OCc2cnc(C(=O)N3CCc4ccccc4C3)s2)cc1 1857629444 OZWVQBAVDFACOK-HXUWFJFHSA-N 460.555 4.502 30 1 JJEF CCCC(=O)c1c(O)c(C[C@@]2(C)C(=O)C(C)=C(O)C(=C(O)[C@H](C)CC)C2=O)c(O)c(C)c1OC 2356347022 IGXZHTRJUHUQRL-RYZVSIALSA-N 474.550 4.788 30 1 JJEF CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]12C 2356684442 RCYUNIOUJXNLAZ-UHLUMWOASA-N 457.655 4.789 30 1 JJEF CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCSCC2)C[C@@]2(C(=O)OCC)CCCC=C12 95570242 HVLHBOVUZSSNCC-RLWLMLJZSA-N 478.699 4.778 30 3 JJEF CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)[C@H](C#N)Cc2ccccc2)cc1 13828016 IIGGSFUAVMZHAA-FQEVSTJZSA-N 450.970 4.741 30 1 JJEF N#Cc1cccc(N2C(=O)C3(CCN(C(=O)Nc4cc(F)cc(F)c4)CC3)[C@@H]2c2ccccn2)c1 62213026 HFAPBMCMVMGMST-QHCPKHFHSA-N 473.483 4.634 30 1 JJEF Cc1nc(-c2ccccc2)ccc1C(=O)N[C@@H](CCCCN)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1 170115964 NNKIHDSNMAXVOY-APSGYHDPSA-N 475.442 4.552 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccnc(Br)c2)cn1 587889726 VLROVDUFRYZVRT-UHFFFAOYSA-N 475.173 4.923 30 1 JJEF CC(=O)c1ccc2c(c1)[C@H](c1ccc(Br)cc1C#N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637282 REUOMJIETMJESA-SFTDATJTSA-N 499.361 4.859 30 1 JJEF N#CC1CCC(Oc2n[nH]c3cc(NC(=O)N[C@H](COC(F)F)c4ccccc4)ncc23)CC1 1772647911 GLZCNWRHCOIQGN-GSQSYGFSSA-N 470.480 4.521 30 1 JJEF COC(=O)c1cnn2c1C[C@]1(C(C)=O)[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)C2 1857612242 DJUHGEJYDBLWPB-FGAIXQOFSA-N 464.606 4.559 30 1 JJEF CC(=O)Oc1cc(O)c(C(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1CC=C(C)C 2356333262 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30 1 JJEF FC1(F)CCC(N=c2nc(-c3cc(C(F)(F)F)ccn3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)CC1 1857772649 CVGPCRWUHFXMHW-UHFFFAOYSA-N 492.443 4.776 30 1 JJEF CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 58575430 CPNABKIOTMPFSF-RKFAPSRVSA-N 472.622 4.612 30 1 JJEF C=CCOC(=O)[C@H](Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(C(F)(F)F)cc1 95592976 HSSJTCLEPJPPDY-HSRJRILOSA-N 464.436 4.620 30 1 JJEF CCS(=O)(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 224630277 ZUXJYKSTPBRUHK-OAQYLSRUSA-N 489.475 4.527 30 1 JJEF Cc1nn(-c2ccccc2)c(N=CN(C)C)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579925 FZQRMNBVTGODQI-ZEQKJWHPSA-N 468.513 4.811 30 1 JJEF CC(C)n1cc([C@]2(c3ccccc3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C#N)c1=O 587595563 PARJSLBEMICLFY-ABYGYWHVSA-N 494.503 4.617 30 1 JJEF CCCCCCNS(=O)(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896172 IKBCVCIBHAARTR-UHFFFAOYSA-N 481.445 4.562 30 1 JJEF N#Cc1ccc([C@@]2(c3ccccc3CN3CCCCC3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962922127 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C=C(C)[C@H](O)[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](CC[C@H](O)C5(C)C)[C@@]4(C)C(=O)C[C@@]23C)O1 2356710077 JRJRXOXXSPJQTA-JBDCTYINSA-N 486.693 4.587 30 1 JJEF COc1ccc(NC(=O)[C@@H](c2ccc(C#N)cc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1 95569414 ATRIAECGZFLNEI-AREMUKBSSA-N 476.492 4.765 30 3 JJEF N#Cc1ccc(Cn2cncc2CN[C@H]2C(=O)N(Cc3ccccc3Cl)CCc3ccccc32)cc1 13589503 OJUQOLIQROCOEZ-MUUNZHRXSA-N 496.014 4.872 30 1 JJEF C=C1CC[C@H]2[C@@](C)(CC[C@H](O)[C@]2(C)CCC(C)(C)O)[C@H]1Cc1c(OC)oc(C)c(C(=O)OC)c1=O 14929499 IUNGBSYMDFEAMS-KPRONASWSA-N 490.637 4.587 30 1 JJEF N#Cc1ccc([C@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 26566463 FIKYOKVYSGOGJU-MHZLTWQESA-N 471.568 4.599 30 1 JJEF CCOc1cc2c(cc1OC(C)=O)/C(=N/OC)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12 28107591 BYJPANILEZPUCK-XGVHLQSOSA-N 457.567 4.997 30 1 JJEF Cc1cccn2c(/C=N/OCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)c(-c3ccc(F)cc3)nc12 96922865 GSZFMOHHMINBQA-UVHMKAGCSA-N 485.479 4.548 30 1 JJEF 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COc1ccc(CSc2nc([C@@H](C#N)c3ccccc3Br)c(C)c(=O)[nH]2)cc1 103299826 NOWNWPZHFGFJHY-KRWDZBQOSA-N 456.365 4.797 30 1 JJEF CC(C)CNc1nc(C#Cc2ccccc2F)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 199108234 KLKHINUDBYMHMF-UHFFFAOYSA-N 467.548 4.895 30 1 JJEF O=S(=O)(c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1)C(F)(F)F 586909147 FKLCBPYHWQHYPE-FQEVSTJZSA-N 458.502 4.506 30 1 JJEF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CCC=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336670 NYMWDGWTUQPQTR-ZIVSUXNBSA-N 457.498 4.521 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c2[nH]c(O)cc2c1 587889574 ZTNFEGUHFWDCRI-UHFFFAOYSA-N 452.135 4.653 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)-c1cc(Br)ccc1[C@@]2(O)C(=O)O 587907072 DIBWMNHKZQGFHH-HSZRJFAPSA-N 469.718 4.812 30 1 JJEF CC[C@@H](C)C(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(=C(O)[C@H](C)CC)C(=O)C(C)(C)C2=O)c1O 2356348002 VBAHSVOUMVKKFK-VXGBXAGGSA-N 474.550 4.731 30 1 JJEF CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1 28825129 MFLUAACJGOHFDP-UHFFFAOYSA-N 452.904 4.944 30 1 JJEF in-vitro C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2o1 84635645 DNGVTSQZYJPHCI-ALCUMQOQSA-N 495.641 4.723 30 1 JJEF Cc1ccc(-c2nc3c(C)cccn3c2/C=N/OCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1 96922869 VIEWONYVTBAZLN-MZJWZYIUSA-N 481.516 4.717 30 1 JJEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 299846765 UWMQGYQBGANNLZ-KRJNHGHESA-N 454.567 4.548 30 1 JJEF COc1cc2c(cc1OC)C1(C(C(C)C)=CC(=O)C=C1C(C)C)N(C(=O)c1ccccc1N)CC2 963147173 BFWBEJDJCZOAND-UHFFFAOYSA-N 474.601 4.927 30 1 JJEF CCOC(=O)[C@@]1(c2cc(OC)cc(OC)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188817 AWRMSLKBAQFGTC-IXCJQBJRSA-N 456.542 4.633 30 1 JJEF C=C[C@](C)(O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)[C@@H](OC(=O)C(C)=CC)C[C@]21COC(C)=O 2356469448 NPSGFTYOQIQFJQ-JKPARBBISA-N 462.627 4.504 30 1 JJEF C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(OC)c(C(=O)C=Cc2ccc(O)cc2O)c1O 2356722149 YXLKVASXUULQJH-KRWDZBQOSA-N 456.535 4.700 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 4175476 IVHWWYNBMIROCV-XPKMYSGJSA-N 486.605 4.577 30 3 JJEF in-vitro COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccccc4)[nH]c3=O)c2)cc(OC)c1OC 58538404 VCPJZPLCQNRARB-OUKQBFOZSA-N 456.498 4.755 30 1 JJEF N#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@H]2O)C3=O)CC1 169327696 QVCZALSIORSYCD-RRPNLBNLSA-N 480.612 4.551 30 1 JJEF CC[C@H](C1=C(O)O[C@@H]2CCCC[C@H]2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 253644122 GEJAIAYRQKUFAQ-BHDDXSALSA-N 466.559 4.780 30 1 JJEF CC[C@@H](C)n1cc(C(=O)O)c(=O)c2ccc(Oc3ccnc(Nc4ccc(C#N)cc4)n3)cc21 473131250 NFYHVMFGAHIPEF-OAHLLOKOSA-N 455.474 4.868 30 1 JJEF Cc1cc(C(F)(F)F)n(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)n1 587891483 HBFXJXVYTOJMEG-UHFFFAOYSA-N 467.278 4.612 30 1 JJEF COc1cccc([C@@]2(c3ccc(C#N)cc3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)n1 963199075 VTRCXGRTXRQTRZ-UZUQRXQVSA-N 487.865 4.525 30 1 JJEF C=C1CCN([C@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21 13830737 NDJFUUJOGXXCTD-XMMPIXPASA-N 481.017 4.675 30 1 JJEF Cc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1C#C[P@](=O)(O)C[C@H](O)CC(=O)O 26675505 FFVIFDHINUVLDW-OAQYLSRUSA-N 467.433 4.587 30 1 JJEF CCCCCCCCCCCCn1nnc([C@@H](C#N)C(=O)Nc2c(OC)cc(OC)cc2OC)n1 43273666 NUWAJXOGEPOGHV-HXUWFJFHSA-N 486.617 4.866 30 1 JJEF O=[N+]([O-])c1cc(/C=N/Nc2nc3nonc3nc2Nc2ccc(F)cc2)c(Cl)cc1Cl 45322468 CSVCQOFZMVMCPV-QPSGOUHRSA-N 463.216 4.557 30 1 JJEF C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(C(=O)O)noc1CCc1ccc2ccccc2c1 45387219 ODOPQWPGJOURAB-AFUMVMLFSA-N 489.444 4.964 30 1 JJEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(COC(C(F)(F)F)C(F)(F)F)cc1 103219630 FEWKWUCRWHFGGR-UHFFFAOYSA-N 456.289 4.937 30 1 JJEF CCc1cc(C)c(-c2nnc([C@@H](C)COC)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150166117 UEPHFRVLGQLJCH-IBGZPJMESA-N 471.605 4.984 30 1 JJEF CCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1-c1nc2c([nH]1)COCC2 203758204 UKYADTSTRMNXOF-UHFFFAOYSA-N 472.564 4.993 30 1 JJEF N#Cc1cc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2cc1C(F)(F)F 586943930 JWRMFSXNJOTNGG-UHFFFAOYSA-N 476.505 4.703 30 1 JJEF N#CCCCCC[C@]1(c2ccccc2I)N[C@H](C(=O)O)Cc2cc(F)ccc21 962905307 PHNWHJYAKJSACU-UNMCSNQZSA-N 492.332 4.747 30 1 JJEF COc1ccc(OC)c([C@]2(CC3OCCO3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963186031 FREDRSPXPSQLOB-WNJJXGMVSA-N 470.569 4.833 30 1 JJEF CCS(=O)(=O)c1cc(C#N)ccc1[C@H]1C2=C(CCC2=O)N(c2cccc(C(F)F)c2)C(=O)N1C 1772654211 DTNRBRLRXPYFMT-QFIPXVFZSA-N 485.512 4.520 30 1 JJEF CCc1nn2c(/C=N/N=C3\S[C@@H](C)C(=O)N3c3ccc(O)cc3)c(-c3ccccc3)nc2s1 1857555229 MNCADGHYFKUIQG-LGQKIXEYSA-N 476.587 4.584 30 1 JJEF N#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(c3cccc(Cl)c3)C2=O)cc1 13589496 ASJFFPIKUVTYEV-MHZLTWQESA-N 481.987 4.704 30 1 JJEF CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)CC(C)(C)N1CCO 169342002 SSQLXUYAMWWKFG-UHFFFAOYSA-N 455.986 4.748 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(F)cc(C(F)(F)F)c1 473199148 YJZVWPAVSCCMSY-UHFFFAOYSA-N 455.364 4.843 30 1 JJEF CC(=O)O[C@H]1C[C@]2(C)[C@H](c3ccoc3)C[C@@H]3O[C@@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12 2356384883 PIWQSPSJNTWMFV-XITCPFOASA-N 482.573 4.659 30 1 JJEF CC(=O)O[C@H]1[C@@H]2[C@@H](O)C(C)=CC[C@H]3[C@@H](C=C(C)C(=O)[C@@]2(OC(=O)c2ccccc2)C[C@H]1C)C3(C)C 2356697719 MZSLFIHMXSUKAF-QPCIYPMBSA-N 480.601 4.668 30 1 JJEF 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](CC(=O)OC)[C@]12C 3978133 YNMYHRYTRCKSMI-ZGWAVZCUSA-N 470.562 4.562 30 1 JJEF biogenic,in-vitro Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCOCC3)cc2)ccc2[nH]ccc12 40395170 YUZANCJQMKLODH-UHFFFAOYSA-N 453.546 4.865 30 1 JJEF O=C1C[C@H]2CC(=O)c3c(O)cccc3[C@@]23C(=C2C=CC(=O)c4c(O)ccc3c42)c2cccc(O)c21 59182979 JPASHCUBVCPLBJ-YBKRRLQSSA-N 462.457 4.555 30 1 JJEF biogenic Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCN1CCOCC1 66136630 DAPDIOHPATXXKN-UHFFFAOYSA-N 466.944 4.584 30 1 JJEF CC(C)CN(c1ccc([C@](O)(C#Cc2ccccn2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84688118 HMBODJGXCWBXQN-XMMPIXPASA-N 488.531 4.735 30 1 JJEF C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCC(C)CC2)CCCO4)c1 103270777 DASTZXOFAXQXBA-WEVVVXLNSA-N 481.600 4.758 30 1 JJEF CCc1cc(C)c(-c2nnc([C@H]3CCOC3)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 149976217 XYRGJATYXQPPRL-QHCPKHFHSA-N 469.589 4.738 30 1 JJEF C=C(C)[C@H](O)Cc1c2c(c3oc(=O)c(-c4ccc(O)cc4)c(O)c3c1OC)C=CC(C)(C)O2 238760872 VXJFSASZSTVNTQ-GOSISDBHSA-N 450.487 4.544 30 1 JJEF N#Cc1ccc2c(Oc3ccc(F)cc3OCCn3ccc(O)nc3=O)cc(Cl)cc2c1 299831181 DLDSJODMVBXRAX-UHFFFAOYSA-N 451.841 4.638 30 1 JJEF COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccn4)n3)c2C#N)cc1 473136329 PZHUEYIPPSPYPV-UHFFFAOYSA-N 456.556 4.894 30 1 JJEF Cc1cc(Br)cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c12 587087884 YBNCVYYQOFETLH-UHFFFAOYSA-N 455.099 4.716 30 1 JJEF C=CCn1cc([C@]2(c3cc(F)ccc3O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(C#N)c1=O 587502963 JFSOKEZPLJOEKC-NDEPHWFRSA-N 470.500 4.538 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(O)nc1C(F)(F)F 587891720 MFIXLLHTWRAZGI-UHFFFAOYSA-N 482.083 4.586 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(C)cc1NS(=O)(=O)c1cccc(C(=O)O)c1 587918312 MDSHUDWUJGGNNA-UHFFFAOYSA-N 455.919 4.556 30 1 JJEF C#Cc1cccc(NC(=O)C2(C(=O)Nc3ccc(-c4ccc5c(O)ncnc5c4)cc3)CCC2)c1 1857631684 AEGQTTCICHMYAC-UHFFFAOYSA-N 462.509 4.731 30 1 JJEF N#CCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82197480 GGBGIELDOQXYMC-IZLXSDGUSA-N 487.644 4.997 30 1 JJEF CCCCCCCCCCCC(=O)N(CCCCCNC(=N)N)CCCNC(=O)C=C(C)C 85559442 MBPMCCICMQJUCL-UHFFFAOYSA-N 465.727 4.862 30 1 JJEF COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CCC(C)C)cc4)[C@@H]3C2)cc1 95875274 KWABQMVVYZLQHG-UPRLRBBYSA-N 475.633 4.549 30 1 JJEF Cc1cc(C)c(-c2nc3c([nH]2)CCN(C)C3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150199089 VLZCNNXPAXQXGU-UHFFFAOYSA-N 453.590 4.573 30 1 JJEF C=CCNc1nc(N)c([C@]2(c3ccc(C)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587613510 PFHCSVSWIOXABF-KDYSTLNUSA-N 485.565 5.243 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587760860 MJNWQVRETHPGNB-VKIFBMEASA-N 466.395 4.878 30 1 JJEF O=C(O)Cc1ccc(NC(=O)c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cc1 587883018 RXPJIOGFGSSCRY-UHFFFAOYSA-N 495.362 4.583 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC(=O)OCC(F)(F)F)c(F)c1 587892203 BMNFUCAVTSLICU-UHFFFAOYSA-N 477.241 4.954 30 1 JJEF Nc1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1Br 587892345 QKDSMGPEDWETDG-UHFFFAOYSA-N 464.549 4.841 30 1 JJEF Cc1ccc(-c2cs/c(=N\N=C\CN3C(=O)c4ccccc4C3=O)n2-c2ccccc2)cc1 653704242 YWJLKDQTPVQHHC-RFVPFORTSA-N 452.539 4.697 30 1 JJEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@@H](O)C[C@@H](CNC)C1(O)CCCC1 2356354498 KTKMBQWXZUUUDH-ZJZGAYNASA-N 457.696 4.641 30 1 JJEF CCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)[C@H](C)CC)CC(C(=O)OC)=C[C@H]1OC(=O)[C@H](C)CC 2356476645 MNFDSXQRQGMGGE-XLQGDHTPSA-N 482.614 4.678 30 1 JJEF CCCCCCC[C@H](CCC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N)Cc1ccc(O)cc1 2356625876 CXJBNYMHXIPXJH-PXDATVDWSA-N 496.676 4.592 30 1 JJEF CC(C)(C)c1ccc(C(C)(C)/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1 13672853 IKRMJUBZEHWECM-UHFFFAOYSA-N 451.633 4.805 30 1 JJEF CC1(C)Oc2ccc(C(=O)Nc3ccccc3)cc2[C@@H](/N=C(\NC#N)Nc2ccc(Cl)cc2)[C@@H]1O 13800723 KNBLCOIKLLPTNZ-PKTZIBPZSA-N 489.963 4.704 30 1 JJEF Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccccc3Cl)c3ccccc23)cc1 96938517 VEWUIZXHYJNEPF-VULFUBBASA-N 480.977 4.554 30 1 JJEF CN1CCC[C@H](/N=C/[C@H](C=N)c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)C1 221248226 DGIVCIPUNPRUQJ-GGSWSFCBSA-N 499.541 4.583 30 1 JJEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1(C)C[C@H](O)[C@]3(C)C[C@@]21OC3=O 257516047 PTBIPWZVPOYGSK-XSDKKLMHSA-N 484.677 4.978 30 1 JJEF endogenous,in-man CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c1C(=O)c1ccccc1C2=O 587887856 BSWJVKHLCKKWPT-UHFFFAOYSA-N 477.347 4.521 30 1 JJEF C=C(NNc1ncc(C)cc1Cl)[C@@H]1C(=O)OC(C)=C[C@]12N[C@H](CC)Cc1c2[nH]c2ccccc12 962963675 WXTAJVFOIWYEPK-VPWUQYKFSA-N 477.996 4.852 30 1 JJEF CC[C@@H](C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2[C@@]12NCCc1ccc(O)cc12 963353783 SVWPFRPMBFANQK-CMFBNTSOSA-N 491.584 4.630 30 1 JJEF CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)c(F)c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 1857610345 TZMRIHASUCILER-VLRJHWBUSA-N 478.472 4.558 30 1 JJEF C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(OC)c(C(=O)C(O)=Cc2ccc(O)cc2O)c1O 2356616420 WIZTTYONBFRXCA-HNNXBMFYSA-N 472.534 4.585 30 1 JJEF COc1ccc([C@@](C#N)(CCC(=O)N2CCC(NCCOc3ccccc3)CC2)C(C)C)cc1OC 28459141 CRHQLVQFRDPMAN-GDLZYMKVSA-N 493.648 4.561 30 1 JJEF C[C@@](C#N)(COc1cc(F)c(F)cc1Br)NC(=O)c1ccc(OC(F)(F)F)cc1 29043895 LJXBFLKAZPRUTM-QGZVFWFLSA-N 479.199 4.717 30 1 JJEF C[C@@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1cccc(C#N)c1 36330406 QRBLNORQTYKILD-MUUNZHRXSA-N 463.541 4.678 30 1 JJEF in-vitro CCCCCCCNC(=O)c1coc([C@@H]2[C@H](Cc3ccccc3CCC(=O)O)[C@H]3CC[C@H]2O3)n1 261187270 XWBBCTZADGJYFD-HBAHCVPVSA-N 468.594 4.896 30 1 JJEF O=C1C(Cl)=C(N2CCCCC2)[C@]2(c3ccccc31)c1c(Cl)ccc3c1CCN2[C@@H]3C(=O)O 962577280 VYVZEBXMRRCHAD-OFVILXPXSA-N 469.368 4.714 30 1 JJEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3ccc(I)cc3)[C@H](C)[C@H]21 1772606861 WIDZLEJKGJJVCL-ZJGOIUOUSA-N 480.342 4.761 30 1 JJEF CC(C)[C@H](C)[C@@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC(=O)[C@]5(C)[C@H]3[C@@H](O)C[C@]12C 2356656881 NHJWQKUVNWORED-XNMGEMCZSA-N 458.683 4.852 30 1 JJEF N#Cc1ccc(CN(C(=O)c2ccncc2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1 34249171 UUTVPZFWWRDNSL-UHFFFAOYSA-N 486.397 4.569 30 1 JJEF CC(C)(Oc1ccc(F)cc1C#N)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242287 HPSQIZCEFQTPOE-WMQRLENRSA-N 454.498 4.791 30 1 JJEF COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccc(CN)cc3)C2=O)cc(OC)c1O 40914356 VJFYRKXFIPMUFC-BUNZEZOSSA-N 461.543 4.677 30 1 JJEF O=S(=O)(/N=C(\O)Nc1cccc(C(F)(F)F)c1)c1ccc(OCCCN2CCCCC2)cc1 84618035 FBFLWPLANZFJJR-UHFFFAOYSA-N 485.528 4.675 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1C1CCOCC1 95585006 YPTPDMNGWXENJW-UHFFFAOYSA-N 476.967 4.550 30 1 JJEF N#Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@@H]34)cc2)c1 95873527 XRJSHLDXEUGHSI-UPRLRBBYSA-N 484.575 4.821 30 1 JJEF CCCCCCCCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1 103270701 YAHWVKAQJUERRZ-SANMLTNESA-N 495.664 4.897 30 1 JJEF C/C(=N\OCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(-c2ccccc2)cn1 169716340 WMRKIBZIDFWHLF-OGLMXYFKSA-N 461.543 4.614 30 1 JJEF C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]1CC1=C2O[C@H](C(C)(C)O)C[C@]2(C)C(O)=C(C(=O)[C@H](C)CC)C1=O 238763789 ORJPPNKFLPAUGB-PKPGOUCCSA-N 460.611 4.560 30 1 JJEF C#CCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1I 587472655 UBFOBOXOOKPKHM-FQEVSTJZSA-N 462.283 4.668 30 1 JJEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)[C@@H](O)N=N[C@@H]3O)c(Cl)c1Cl 40935464 KMBDCLICAYUYSX-NHCUHLMSSA-N 464.305 4.607 30 1 JJEF OC(c1cnc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)s1)(C(F)(F)F)C(F)(F)F 64540853 UIDGCKKMGYHPRN-UHFFFAOYSA-N 479.368 4.801 30 1 JJEF CC(C)=C[C@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4C(=O)C=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 84634384 KYAJJIYYRHRDHS-AOPDKZAKSA-N 484.677 4.795 30 1 JJEF CC(C)(C)n1nccc1-c1c(F)cccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N 95581866 NZTYLAULRUFROH-UHFFFAOYSA-N 498.565 4.760 30 1 JJEF C=CCN1[C@H]2CC[C@H]3[C@H]1CC[C@H]2N3[C@@H](c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1 103149650 IMKJNILQNFCJPZ-BIJRFUASSA-N 459.634 4.829 30 1 JJEF C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)nc4)cc23)c1 149023030 WWOKSCYKKHLDQZ-UHFFFAOYSA-N 499.534 4.837 30 1 JJEF CC(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)[C@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O 238767871 BMTORNFHNMDAAJ-NKVKAMTNSA-N 472.622 4.547 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c2c(c1)CCC2=O 587888505 NUXFSSUBVKDUDW-UHFFFAOYSA-N 451.147 4.595 30 1 JJEF COc1ccc(COc2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cc1 587889234 WVULDRWOFBBFKO-UHFFFAOYSA-N 455.341 4.686 30 1 JJEF C[C@H](NC(=O)CC#N)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@@H](F)C2)cc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c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1 43194856 CFUPTNNNCZABDF-BGABXYSRSA-N 453.464 4.747 30 1 JJEF COCCOc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(SC)cc1 96176489 NWHVNLSKCBJUCP-NRFANRHFSA-N 455.576 4.949 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Br)=CC(=O)c1ccccc12 587678929 DLWUEXXBCBOPHV-DGIBIBHMSA-N 451.133 4.841 30 1 JJEF Cc1nc(Br)c(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889985 JALKCOSESQNIGC-UHFFFAOYSA-N 491.010 4.932 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(I)c(F)c1 587895134 LGQZDLSMCHWGNP-UHFFFAOYSA-N 476.116 4.642 30 1 JJEF COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)/C=C/C(=O)c2ccc(C)cc2)C(C)C)cc1 1857614433 QTNSHHDKLYQCRG-OSBDDZKNSA-N 450.579 4.636 30 1 JJEF O=C(CCCCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cn1)NO 1857616010 ANEGWBSRMWKRAC-UHFFFAOYSA-N 461.929 4.799 30 1 JJEF COc1ccc([C@H](C(=O)NC2CCCCC2)N2C(=O)C=C(c3ccccc3)C23C=CC(=O)C=C3)cc1C 1857745054 BBDNYHISMFSPFI-GDLZYMKVSA-N 496.607 4.853 30 1 JJEF C=CC(C)(C)OC(C)(C)[C@@H]1COc2ccc(C=C[C@@H](OC)[C@@H](C)C(=COC)C(=O)OC)cc2O1 2356434100 FEXWXCMGNYKWHN-VNZMSGEBSA-N 474.594 4.954 30 1 JJEF C[C@H]([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(C)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C 2356578519 VATICISJQPGSBB-FDZHMJLQSA-N 468.634 4.867 30 1 JJEF CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@H]3CC[C@H]3C[C@](C)(C=O)O[C@H](O)C[C@@]34C)[C@@H]2[C@@H]1O 2356632494 DFYVVVKYFYDPMC-ODMWBZCISA-N 488.665 4.720 30 1 JJEF CC(=O)c1ccc(NC(=O)/C=C/C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1 28865299 OBWCGNSJRHEEPI-AMZOLZMWSA-N 490.559 4.962 30 1 JJEF C=C(C)[C@H](O)[C@@H](O)/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@]34CC[C@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C 42835769 YVVPJOHKSHNHKP-CQRKACFZSA-N 488.709 4.585 30 1 JJEF CC1=CC(=O)[C@H](C(C)C)[C@H]2/C=C(/C)[C@@]3(O)C=C[C@](C)(O3)[C@@H](OC(=O)Cc3ccccc3)C[C@@H]12 137109744 WLDJDLOEPXUINW-PDBWTAQZSA-N 450.575 4.558 30 1 JJEF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6nc(C#N)c(C#N)[nH]c-6n5)cc4)nc(O)c23)C1 587037879 JXTNVXARNWBKNU-LBPRGKRZSA-N 478.541 4.607 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(I)c1 587895306 OGDYRQNQEZCZHS-UHFFFAOYSA-N 478.544 4.962 30 1 JJEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(COC(COC(=O)Nc3ccc(Cl)cc3)=CC2=O)N1 962941820 FESUNCQTQKGTCG-IVCQMTBJSA-N 465.937 4.673 30 1 JJEF C=C[C@@H]1C[N+]2(CC(=O)c3ccc(OC)cc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 40587779 YQCXFOSEHCDHIA-KORKOKJJSA-N 473.593 4.580 30 1 JJEF CC#C[C@@](C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12 45351379 JTUTYCXDHXWMBP-MUUNZHRXSA-N 465.509 4.923 30 1 JJEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 82061804 MAVBAZHNOUSBAQ-JOCHJYFZSA-N 467.616 4.985 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(OC)c(OC)c1 82230891 FFMWCPVICRDBPM-WARCPMBTSA-N 483.561 4.643 30 1 JJEF CC#CC[C@@H](C)[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H]2C/C(=C/CCCC(=O)OCC(=O)c3ccccc3)C[C@H]21 100052681 CZUMMMDKQYRZDP-FNOBRZKYSA-N 478.629 4.883 30 1 JJEF fda O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ncccc1F 103290299 NQGRLZYESHTPIU-ZITBFLLYSA-O 468.593 4.538 30 1 JJEF C=C1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 255272670 VCHIMRAVZMSALH-HAOBZAIISA-N 486.693 4.953 30 1 JJEF COc1cc2c3c(c1)O[C@]1(C(=O)C4=C(OC[C@@H]4C)c4ccc5c(c41)CCCC5(C)C)[C@@H](C2)C3=O 587451416 HNIFWBHDEUDDFF-JAJBUGCTSA-N 456.538 4.912 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2c[nH]c(C#N)c2)(C(Cl)(Cl)Cl)N1 587686626 WWFBOKWLXDRZPS-VXJOIVPMSA-N 451.554 4.936 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)cc(Br)c1Cl 587877259 AYNSRGMOELCVHZ-UHFFFAOYSA-N 461.570 4.612 30 1 JJEF COC(=O)c1sccc1N/C=C1\C(=O)CC(C)(C)C[C@]12N[C@H](C)Cc1c(OC)ccc(OC)c12 963635708 NWSDECBTLDVXJQ-ILWLNKPASA-N 484.618 4.667 30 1 JJEF C[C@@H](O)c1cc(C#N)ccc1[C@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772579985 AMYSDKZEWOTIPG-DMZKTXOQSA-N 455.436 4.860 30 1 JJEF N#Cc1ccc2c(F)cc(Oc3ccc(F)cc3OCCn3ccc(O)nc3=O)c(Cl)c2c1 1772653215 NHWODXLIPQAJIS-UHFFFAOYSA-N 469.831 4.777 30 1 JJEF CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](OC(=O)C=Cc4ccccc4)[C@@H](C)C[C@@]3(O)C1=O)C2(C)C 2356346413 QWCWFWSASCMKEX-JTSANLOLSA-N 464.602 4.738 30 1 JJEF C=C1CCC=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 2356552741 AKSALEFCWBDVLE-PKSHOOMXSA-N 460.567 4.928 30 1 JJEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CC[C@]1(C)OC(C)(C)[C@H](O)CC1=O 2356799700 UTILUIPOFHAJQD-KCWPFWIISA-N 458.595 4.771 30 1 JJEF CC(C)NC(=O)Nc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 26294307 HCDNWOLTPAVPDF-UHFFFAOYSA-N 456.337 4.914 30 1 JJEF CC#C[C@](C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12 45351375 JTUTYCXDHXWMBP-NDEPHWFRSA-N 465.509 4.923 30 1 JJEF C=C1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CO 299824198 GIZWHSIXXJICSK-NFSQIVDPSA-N 498.616 4.946 30 1 JJEF O=C(O)/C(Cc1ccc(C(=O)O)cc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 299840047 VEHKNWYCKQCWLR-OEAKJJBVSA-N 495.300 4.819 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 587403883 MIMDHZCEXLZTEL-CLARPOSYSA-N 493.644 4.537 30 1 JJEF O=Cc1c(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)nc2ccccn12 587881789 BPRCLEYXVVKKPU-UHFFFAOYSA-N 462.336 4.831 30 1 JJEF N#Cc1cncc(-c2ccc([C@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)c1 963177677 OMKSWYMYSIFDOK-LEWJYISDSA-N 457.839 4.981 30 1 JJEF COc1cc2c(cc1OC)[C@@]1(CC(C(C)C)=CC=CC1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963728137 GCYOUOZRMPSEAD-SSEXGKCCSA-N 498.579 4.759 30 1 JJEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@H]1c1ccc(C#N)cc1C(=O)O 1772649205 ZXEQLGZUCLFSLT-FQEVSTJZSA-N 457.408 4.751 30 1 JJEF N#Cc1cccc(C(=O)Nc2cccc3c2CC[C@H]3N2C[C@@H]3CC[C@H](C2)N3C(=O)CC2CCC2)c1 1857541429 CWQDSOLARSSRLX-QSEAXJEQSA-N 468.601 4.663 30 1 JJEF C#CCN[C@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2[C@@H](c2ccc(C(F)(F)F)cc2)C1 2356313616 NRZRNXUBQPXQKT-LZQXYRQZSA-N 481.518 4.754 30 1 JJEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC[C@@H](C)OC(C)=O)[C@H]2C 2356830352 JHCPVFZPASTLDV-QCCKYXOCSA-N 472.622 4.877 30 1 JJEF N#Cc1ccc([C@H](C(=O)NC2CCCCC2)n2c(=O)c(-c3ccccc3)nc3ccccc32)cc1 95570984 OMCAIBNCCWYYNK-HHHXNRCGSA-N 462.553 4.973 30 3 JJEF C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)CC)CC2)CC1 26378978 POQGBGCVTONHDT-UHFFFAOYSA-N 496.673 4.654 30 1 JJEF CN(C)CCNc1cccc(C(=O)/C=C/c2cc(N3CCN(C)CC3)ccc2-c2ccccc2)c1 28477434 VHUYQQYCNDRNGR-NTCAYCPXSA-N 468.645 4.975 30 1 JJEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@H](c4ccc(F)cc4)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 40564734 UEMBUJBNQFFMJA-VYLNTNCQSA-N 456.554 4.863 30 1 JJEF N#Cc1ccccc1/C=C/C(=O)N1CC[C@@H](N(Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 49068300 FTJYPFRYLYIRQA-LPAPZVOBSA-N 472.539 4.747 30 1 JJEF Cc1nc(/N=C2\N=NC3=C2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1 58660874 JTNVXNKEXQGDNF-NHPMWCDOSA-N 488.621 4.856 30 1 JJEF in-vitro CCc1cccc(NC(=O)N2CCc3nc(-c4cnc(C#N)nc4)nc(-c4ccccc4C)c3C2)c1 71331033 PUUQCIRREZCBEW-UHFFFAOYSA-N 475.556 4.933 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@@H]2c1ccc(Cl)cc1 82231064 DBNKASYLVQKPTA-LHIAULDTSA-N 475.969 4.762 30 1 JJEF COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3F)cc12 95577709 BCTNUFBSYWOHHJ-UHFFFAOYSA-N 490.470 4.550 30 1 JJEF in-vitro CCCCCCCCCCCCCC/C=C\OC[C@@H](O)CO[P@@](=O)(O)OC[C@H](N)C(=O)O 169629231 NHHCXOCBELHLLQ-GOEKCXRKSA-N 481.567 4.514 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(-c2nnc(-c3ccccc3)o2)c1 587888028 FGKADLSXZZKVKV-UHFFFAOYSA-N 463.324 4.816 30 1 JJEF CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](OC)C[C@@]21C 1772653199 ADBWQEWMJROLFZ-HKTRNRTOSA-N 458.602 4.878 30 1 JJEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccc(C(=O)OC)cc3)n2)cc1 1857535431 CYYBYDSXMFJYNM-UHFFFAOYSA-N 464.566 4.678 30 1 JJEF C=C(CCC=C(C)C)[C@H](O)Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)c(OC)c1)O2 2356337035 QOCMJNYAMYAFJX-DENIHFKCSA-N 454.519 4.725 30 1 JJEF CC1=C[C@@H]2C3=C(C)C(=O)O[C@@]3([C@@]34C[C@H](C)[C@H]5CC(=O)C(C)=C[C@@H]5C3=C(C)C(=O)O4)C[C@H](C)[C@@H]2CC1=O 2356442626 KFBJGXFXBDVQQJ-BISSJLPISA-N 490.596 4.593 30 1 JJEF CCOC(=O)[C@]1(O)C[C@]2(C)C(=C[C@H](O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)C=CCC(C)C)C1=O 2356550524 WLOSXWARCGDQKV-DKBGBGQGSA-N 472.666 4.858 30 1 JJEF CC(=O)O[C@@H]1[C@H](C)C[C@]2(OC(=O)c3ccccc3)C(=O)C(C)=C[C@@H]3[C@H](CC[C@]4(C)O[C@@H]4[C@@H]12)C3(C)C 2356669027 KXWUYCUPBXTAIE-DGJSOPRBSA-N 480.601 4.909 30 1 JJEF C[C@@H]1[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](C=C(O)C(=O)C5(C)C)[C@@]4(C)C(=O)C[C@]23C)O[C@H]2C[C@@]1(O)OC2(C)C 2356672033 UXHIHAAQDJTLES-WTVZMLKASA-N 498.660 4.902 30 1 JJEF C=C(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356851735 QJCJUJHTYQPXFJ-OBEUNJKNSA-N 474.726 4.937 30 1 JJEF CC(C)c1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 72178797 BCKBFMYBIODXCX-UHFFFAOYSA-N 468.601 4.554 30 1 JJEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@@H]1C5 100989934 GIOSDNMGKPCMPH-HQVUIPKPSA-N 472.972 4.583 30 1 JJEF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C/C(=N/O)[C@H]3O)[C@@H]2C)CC=C1C 169314399 IECPLLKZVYHTCS-HUUGZEDTSA-N 487.637 4.900 30 1 JJEF CCCCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587746468 ZVKLGIVBYZAXRM-RWAHWCJQSA-N 483.422 4.500 30 1 JJEF N#CCCCCC[C@@]1(c2ccc(C#N)cc2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962645177 VIJKXMSSUNQYJM-CVDCTZTESA-N 457.452 4.773 30 1 JJEF CC(=O)O[C@]1(C)C=CC(=O)C(CO)=CC[C@](C)(CCC=C(C)C)C=C[C@H]1OC(=O)C=C(C)C 1857628332 FHDBUNNLTNOYPY-FXVJXKIMSA-N 458.595 4.943 30 1 JJEF Cc1ccccc1C[C@@]1(C)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(C(N)=NO)cc2)O1 1857646696 VTDYNPCQDOHXBD-SANMLTNESA-N 480.561 4.793 30 1 JJEF C=C1C[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(OC(=O)CC)C(=O)SCCl 27199862 VFCJIKCFYWFEPH-LNYYDMFSSA-N 497.028 4.671 30 1 JJEF CC(=O)OCC/C(COC(C)=O)=C(\C[C@@]1(C)[C@@H](C)CC[C@@]2(C)[C@@H]1CCC[C@@]21CO1)OC(C)=O 40656240 HFNANQHCAJVQDV-XLJKJKEDSA-N 464.599 4.722 30 1 JJEF N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCOCC3)n2)cc1C(F)(F)F 72118952 PWAVZFPYSVVEGF-UHFFFAOYSA-N 493.449 4.683 30 1 JJEF COc1cc2ncc3c(c2cc1OCc1ccsc1)n(-c1ccc(C#N)cc1F)c(=O)n3C 113241905 WFQAPYQURQZDKX-UHFFFAOYSA-N 460.490 4.537 30 1 JJEF C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@]4(C)C[C@@H](OC4=O)[C@]3(C)CC[C@]21C 257498978 NZAZEJAWWUVNNZ-QKPFNSAWSA-N 484.677 4.836 30 1 JJEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(O)c(Br)c1C(F)(F)F 587893036 ROXHPZMOVVINLJ-UHFFFAOYSA-N 482.083 4.586 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)c2cc(C(F)(F)F)cnc2C#N)cc1 587914474 GIUPHWPJTVSJEO-UHFFFAOYSA-N 476.863 4.867 30 1 JJEF COCCCN1CCc2ccc(OC)cc2[C@]12CCCC(=O)/C2=C/Nc1cccc(OC)c1 961327158 TYUPBGXBEKGQGD-YWRNMLBISA-N 450.579 4.543 30 1 JJEF COc1cc(Oc2c(C)cc(C#N)cc2C)cc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)n1 1772611626 KFMQNWCRQOJPRD-UHFFFAOYSA-N 485.588 4.546 30 1 JJEF CCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)cc(OC)c3)cc2)C1=O 38159202 HMHDUVBHKYXXJW-SANMLTNESA-N 466.622 4.943 30 1 JJEF C=CCNCCN1CN(c2ccccc2)C2(CCN([C@@H]3CCC(C)(C)c4ccccc43)CC2)C1=O 40404239 NJGHPWBZRUJKIQ-HHHXNRCGSA-N 472.677 4.716 30 1 JJEF O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccccc3Br)cc2)SC1=S 66251047 JCRJAUNBNLIZDI-XLRUTSMRSA-N 488.384 4.631 30 1 JJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1 82230782 CQKRMCWBVRPFMB-KNZZBEHHSA-N 486.634 4.502 30 1 JJEF COC(=O)[C@H](Cc1ccc(N=[N+]=[N-])cc1)N1CC(/C=C/[C@@H](O)Cc2ccccc2)=C[C@@H](C2CC2)O1 95808725 BWHIRIXREBNLAB-KHQPVLEKSA-N 474.561 4.825 30 1 JJEF C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(C#N)c5)cn3)[C@H]12)COC(=O)N4 169349835 NYABWWWXVURXHW-QGKHSLOOSA-N 483.568 4.726 30 1 JJEF CN1Cc2cc(-n3cc(C#N)c4cc(Oc5ccc(NC(=O)[C@@H]6CCCN6)cc5)ccc43)ccc2C1=O 299868067 ZHZRYPWKMPTDMQ-SANMLTNESA-N 491.551 4.571 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(Br)cccc1[N+](=O)[O-] 587874985 MBJPJYYUBSSGKG-UHFFFAOYSA-N 456.123 4.569 30 1 JJEF CC1(C)c2cc(C3CCN(CC4(O)CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 653765591 GQCZYWQBXDXVLF-UHFFFAOYSA-N 483.612 4.631 30 1 JJEF CC1(C)OB(c2ccc([C@@]3(C)c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)cc2)OC1(C)C 962634102 MCJLAKOFQNFNBQ-JOMNFKBKSA-N 480.461 4.996 30 1 JJEF CC(C)(CC#N)Nc1nc(-c2cccc(C(F)(F)F)n2)nc(=Nc2ccnc(C(C)(F)F)c2)[nH]1 1857652874 BFTBMPMZGISYIU-UHFFFAOYSA-N 478.429 4.729 30 1 JJEF CO[C@H]1C=C([C@@H]2CC=C3[C@]2(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](OC(C)=O)[C@@]32C)C(=O)O1 2356442427 BVJTWZUQDZHHBX-YKEJQKPWSA-N 482.617 4.934 30 1 JJEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@H](O)[C@@H](C(=O)O)[C@H]5CC[C@@]43C)[C@H]12 2356570126 XHXRCXXGUWSIQZ-UWWNCCNMSA-N 488.665 4.735 30 1 JJEF C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@H]1C5 26717037 MUWNONLJXQJWBU-FQYQUSJJSA-N 486.999 4.973 30 1 JJEF Cn1c(O)c(C2=Nc3ccccc3/C2=N\OCCN2CCCC2)c2cccc(Br)c21 40565919 LEBAXTFUELGCGQ-LHLOQNFPSA-N 467.367 4.597 30 1 JJEF CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1 96907051 ATCPWTPJZHKAJO-UHFFFAOYSA-N 459.518 4.878 30 1 JJEF COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\c2ccc(Cl)cc2)cc1 96907811 SSQJGMUQRCQXMP-WGARJPEWSA-N 466.950 4.599 30 1 JJEF COc1ccc(CC/N=C/C2=C(O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1OC 103536960 BNCQJYDSOYXDHB-CVKSISIWSA-N 498.626 4.964 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C[C@@H](C[C@H]2CCCO2)C(=O)O)c1 587882536 FHQYNKVGBIZXCQ-RBBKRZOGSA-N 474.384 4.516 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cnc(OC[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(OC)c1 587909024 INHUMXVKTAXHPR-SFHVURJKSA-N 472.969 4.788 30 1 JJEF N#Cc1ccc(N2C(=O)[C@@H]3Cc4cc(Cl)c(O)c(Cl)c4CN3C2=S)cc1C(F)(F)F 1857634240 WLLMNBFTCMUBSF-AWEZNQCLSA-N 472.275 4.648 30 1 JJEF C=C(C)[C@H](C[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CCC=C(C)CC[C@@H]12)OC(C)=O 2356667641 YHVXAZWWUIIDJA-YZUYXXDVSA-N 460.567 4.928 30 1 JJEF C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23C[C@H](c2cccc(Cl)c2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O 72178395 CSIUCMUZWPOEQU-NTTBHUSHSA-N 493.987 4.810 30 1 JJEF C=C(C)[C@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O 100773657 BPBNMDXSLVPNFT-MRXNPFEDSA-N 498.531 4.956 30 1 JJEF endogenous,in-man C/C=C(\C)C(=O)C1=C2C3=CN(CCCC(=O)O)C(/C=C\[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O 238784022 SRHMVVABWPFZIM-RMLWVLPDSA-N 499.991 4.760 30 1 JJEF N#Cc1cc(Br)c2[nH]c([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)nc2c1 587003962 ULHLZEOTFNAXLO-AWEZNQCLSA-N 459.145 4.683 30 1 JJEF CCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2c1c(Br)cc1n[nH]cc12 587623497 UCDYNUWEOUWMCJ-KRWDZBQOSA-N 489.414 4.684 30 1 JJEF CN(C)CCC/N=C1\C[C@H](c2ccc([N+](=O)[O-])cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 27088445 YUDOEBWLNPOLQJ-RBYZGFTMSA-N 452.942 4.561 30 1 JJEF CS/C(C)=N/OC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(F)cc1 35324704 QNIBDIMAAVRUGH-BHGWPJFGSA-N 486.497 4.788 30 1 JJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](O)C#CC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 38791798 QTQPODIWHQDUFX-NZTAYOLOSA-N 456.667 4.679 30 1 JJEF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCCCc1ccnc(/C=N/O)c1O)CC2 95579701 IDQWNBOESUNWOL-UVKUDMKVSA-N 475.589 4.973 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(O)c(Br)oc2c1 587890959 ZXUVIFPONUSSRD-UHFFFAOYSA-N 453.119 4.918 30 1 JJEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1 587919406 NRYYLWLISKOZJA-UHFFFAOYSA-N 485.945 4.646 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)s1 587920612 JPBKXSWRSNDCLR-UHFFFAOYSA-N 460.983 4.503 30 1 JJEF COC(=O)c1cccc(NC(=O)C[C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963182895 AFUJVJBIDCSZPU-LSYYVWMOSA-N 453.542 4.840 30 1 JJEF Cc1cc(F)ccc1N1CCNC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1554370 SEXIEPVVCPDKMR-IBGZPJMESA-N 477.424 4.609 30 1 JJEF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CCCCCc1ccc(O)c(/C=N/O)n1)CC2 95574622 OKSPDBSTEZCWNM-CZECRJHMSA-N 475.589 4.973 30 1 JJEF N#Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@H]34)cc2)cc1 95875581 CJXLQMIVPHJLDO-JCYYIGJDSA-N 484.575 4.821 30 1 JJEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCCOCCF)c(OC)c2)ccc1O 102073461 BDKJTFDJZJFFGH-VENBOMQTSA-N 458.482 4.512 30 1 JJEF C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N/OCc2ccccc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 139766576 SOTKCMFUVJQYGH-PDEZPKNDSA-N 469.921 4.695 30 1 JJEF CNC(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1 169721307 BLELPIAFNPVVPX-JNWXKXLUSA-N 466.585 4.889 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C2CCN(C(=O)C(F)(F)F)CC2)(C(F)(F)F)N1 587709247 JQCNBSGITXPKFB-XXFAHNHDSA-N 491.245 4.681 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)ncc1Br 587889470 LNOQOIDTCDYBID-UHFFFAOYSA-N 476.983 4.624 30 1 JJEF CC(=O)N1CCc2cc(Nc3cc(C)nc4nc(N[C@H](CC#N)c5cccc(Cl)c5)nn34)ccc21 1772599854 REEPCJXFHGAXKM-OAQYLSRUSA-N 486.967 4.806 30 1 JJEF Cn1ccc2c(-c3ccc(OCCC4C[C@@H]5CC[C@H](C4)N5)c(C(F)(F)F)c3)nc(C#N)nc21 1772653005 QBUPZVZHULXVCE-ZXFUBFMLSA-N 455.484 4.825 30 1 JJEF CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@@H]2c3cc[nH]c(=N)c3CC[C@@H]2CO)c1 2356345660 WZAJMVHWZWIFTH-HRFSGMKKSA-N 496.648 4.716 30 1 JJEF C[C@@H]1C#CC2=C[C@H](N)NC=C2CO[C@H](C[C@@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)CCC1 2356833022 JXKVBRSZZJMNTB-RDLQFRNHSA-N 494.676 4.694 30 1 JJEF CC1=C(Oc2ccc(Cl)cc2)/C(=C2/C=CC(OCc3cnn(-c4ccccc4)c3)=CC2=O)NN1 104015167 IBPFYNDQAUHRLF-WJTDDFOZSA-N 472.932 4.738 30 3 JJEF COc1cc([C@@H](C)N(O)C(=O)c2ccccc2-c2ccccc2C(=O)O)cc(OC)c1OC 13606312 NAUQEKMWNAXHEB-OAHLLOKOSA-N 451.475 4.670 30 1 JJEF CCCCCCCCCCOC(=O)[C@@H](CCCCN1C(=O)CCC1=O)N1CCCCCC1=O 84687474 KHBIKZFGYJYFBF-JOCHJYFZSA-N 464.647 4.761 30 1 JJEF C=C1CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)[C@@]3(C)CO)[C@H]2[C@@H]1C 85969747 FFMVHFPLIIYYNC-LXXQCKEPSA-N 486.693 4.953 30 1 JJEF in-man COCCOc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 96176458 IGMHAAHDCPSWLH-QHCPKHFHSA-N 476.529 4.882 30 1 JJEF C[C@@H]1CC[C@@H](C)N1C(=O)c1ccncc1/N=C(\O)c1nc(C2CC2)ccc1Nc1cncnc1 148387360 JEHCOYPYJPVYQL-HZPDHXFCSA-N 457.538 4.537 30 1 JJEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(Cl)c2)c2c(Cl)cccc2c1=O 473165222 AKYKZAHSVPUELC-OCKHKDLRSA-N 464.276 4.683 30 1 JJEF O=C(c1ccccc1)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2c1 587088941 GBJHVQMZRYAXDG-UHFFFAOYSA-N 466.284 4.876 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Br)cc([N+](=O)[O-])c1 587875105 OJJVNADBYJAOAE-UHFFFAOYSA-N 456.123 4.569 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)cc1OCc1ccccc1 587878683 PDTNBEWWXXLUAO-UHFFFAOYSA-N 468.336 4.981 30 1 JJEF CCC[C@@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962731894 USSLMWYYNPLLJM-SQJMNOBHSA-N 491.334 4.814 30 1 JJEF C=CCN1C(=O)C2(c3ccccc31)c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc12 1857555908 QHTHIQJSXQBCMF-UHFFFAOYSA-N 475.456 4.872 30 1 JJEF CC1(C)OC(=O)C=C[C@]23O[C@@H]2C2=C(CC[C@H]13)[C@]1(C)CC[C@H]([C@@H]3C[C@H]4C[C@H]3OC(=O)[C@@]4(C)O)[C@]1(C)CC2 2356640831 SBRLRJGZXVYGAD-MDGWRIBGSA-N 496.644 4.641 30 1 JJEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CCC[C@]1(C)O[C@@H](C(C)(C)O)C[C@H]1O 2356798122 OXDWPYUQXXIRBJ-SKVJQKLOSA-N 474.638 4.953 30 1 JJEF C=C(C)[C@H](O)Cc1ccc(O)c2c(=O)c3c4c(c(C)cc3oc12)OC[C@@H](C(=C)C)[C@@H]4OC(C)=O 2356866952 VPPUNOXCKFHURD-NTFQWFPTSA-N 464.514 4.629 30 1 JJEF O=c1[nH]cccc1-c1c(/C(O)=N/S(=O)(=O)C2CC2)n(Cc2ccccc2F)c2ccc(Cl)cc12 73239712 GGMHLPQQQCDIFG-UHFFFAOYSA-N 499.951 4.634 30 1 JJEF O=C(Nc1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95602006 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466.125 4.878 30 1 JJEF Cc1ccc2c3c(c(CCC(=O)ON4C(=O)CCC4=O)c(-c4ccccc4)nc13)-c1ccccc1C2=O 587098363 UAUOQWNUMKHSOW-UHFFFAOYSA-N 490.515 4.961 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Cl)c1I 587894829 CMGFMAVVEUKBHP-UHFFFAOYSA-N 478.544 4.962 30 1 JJEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)c(OC)c2F)N1 962951656 UKSCSBREMWZMGL-OYHNWAKOSA-N 450.363 4.629 30 1 JJEF CC1(C)CC(=O)[C@]2([C@@H](c3ccc(Cl)cc3)C2(C#N)C#N)[C@@]2(C1)NCCc1c(C(=O)O)cccc12 963119418 DXWLTDRKGDUSHJ-WDDWZANVSA-N 473.960 4.586 30 1 JJEF N#CC[C@@]1(c2cccc(OCC(F)F)c2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963187689 SMXUXAJVHCKHGJ-YWZLYKJASA-N 474.813 4.759 30 1 JJEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@@H]1O[C@]1(C)CC[C@H]1[C@H](C=C(C)C2=O)C1(C)C 2356527908 LDPYFVODKJALRT-YAPBXELPSA-N 480.601 4.909 30 1 JJEF COc1ccc(/C(=N/Cc2cccc(F)c2)c2ccc(=O)n(Cc3cccc(F)c3)c2)c(O)c1 45252876 QJMKAOZPGPASNO-KDJFERLWSA-N 460.480 4.927 30 1 JJEF CCCCCCCCCCCC1=C(O)C(=O)C(C2=C(O)C(=O)C(CC)=C(O)C2=O)=C(O)C1=O 86032417 OAYJBCIJYYCBKI-UHFFFAOYSA-N 460.523 4.869 30 1 JJEF N#Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccccc5)C[C@@H]34)cc2)c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c1c(C)[nH]c([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C 587345635 JDCILBIYBDFDJH-NVQXNPDNSA-N 462.477 4.821 30 1 JJEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(C)c1ccc(OC[C@@H]2CO2)cc1 961775213 IWIJLZPDFBNFHQ-ZBLYBZFDSA-N 450.579 4.879 30 1 JJEF C=C1CCC[C@]2(C)OC[C@H](C)[C@@H]3C[C@](O)(C(=O)CCCCCCC)[C@](C)(O)[C@@H]4[C@@H](C1)O[C@H]2[C@H]34 2356678676 OTRIFEDLHGALEL-YOZQDCNSSA-N 462.671 4.973 30 1 JJEF CCCCCCCCCNC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O 2356746098 ULHZVIDUWIEMEG-HHHXNRCGSA-N 469.578 4.909 30 1 JJEF C[C@@](C#N)(COc1cc(F)ccc1Br)NC(=O)c1ccc(OC(F)(F)F)cc1 29044030 XGINMLOEGRKJOD-QGZVFWFLSA-N 461.209 4.578 30 1 JJEF CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(N)=O 96176509 VADIHWQNMXUSAU-HSZRJFAPSA-N 490.581 4.794 30 1 JJEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(=O)OC)cc1 104097151 KNUWCNUMKZXKFE-GUPUJJAUSA-N 481.570 4.926 30 1 JJEF Cc1ccc(-n2c(O)c(/C=N/c3ccccc3-c3n[nH]c(=S)[nH]c3=O)c3ccccc3c2=O)cc1C 169688276 QCBDUQUCISKOFC-CCVNUDIWSA-N 495.564 4.872 30 1 JJEF CC(=O)c1cc2c(o1)[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(Br)=CC2=O 587679468 GFYOWXAISNWFQZ-LILOVNGRSA-N 483.131 4.637 30 1 JJEF O=C1/C(=C/c2c(Cl)cccc2Cl)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 1857628393 ZNLHTZAPYMUGRZ-XTFAHGHBSA-N 498.406 4.526 30 1 JJEF CCCCC(=O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=CC=CCC[C@H](O)CC1=C(C)C(=O)[C@@](C)(O)O1 2356335133 UIEPAKOEVRDAJJ-BGEKHEGGSA-N 462.627 4.551 30 1 JJEF COc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 2356383790 YVVDUFULXOLBLJ-SANMLTNESA-N 471.509 4.895 30 1 JJEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@]2(C)[C@H](OC(=O)C(C)=CC)[C@@H]1OC(=O)C(C)=CC 2356492116 XJZZTTFVRLHDTE-NUJLQYFDSA-N 474.594 4.764 30 1 JJEF N#CCc1cccc(-c2ccc(S(=O)(=O)CCOc3ccc4ccccc4c3C(=O)NO)cc2)c1 602695 IGABAYLGZIHXFO-UHFFFAOYSA-N 486.549 4.545 30 1 JJEF C=CC[C@@H]1c2ccc(F)cc2CC[C@@H]1NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 13804515 VYJLFWQNAXRRCH-BWWFINFRSA-N 484.637 4.701 30 1 JJEF CCN(CC)CCO/N=C1/C(c2c(O)n(C)c3c(Br)cccc23)=Nc2ccccc21 40566945 JKUWJBTUPRBBDJ-LHLOQNFPSA-N 469.383 4.843 30 1 JJEF N#Cc1cncc(-c2nc3c(N4CCC(Cc5ccccc5)CC4)cccc3n2[C@H]2CCNC2)c1 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4.593 30 1 JJEF COc1ccc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(C)c1 95583424 FSSCLINTBCWLGQ-UHFFFAOYSA-N 478.555 4.987 30 1 JJEF COc1cc(CCC(=O)C2=C(CCc3ccc(O)cc3)NC(=O)N[C@H]2c2ccccc2)ccc1O 96269903 NYUZMWZMBQOSOK-MHZLTWQESA-N 472.541 4.549 30 1 JJEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 104097141 KNUWCNUMKZXKFE-PJHGTZDKSA-N 481.570 4.926 30 1 JJEF CC[C@]1(c2ccccc2OC)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(/C(N)=N\O)cc2)O1 299820812 CYLWAVDADYOQMF-AREMUKBSSA-N 496.560 4.797 30 1 JJEF N#Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574306 FAQSRCDLQWRHNR-DHLKQENFSA-N 453.410 4.666 30 1 JJEF Nc1cc(OCc2ccccc2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587877824 IDFYGAWWWKTEEE-UHFFFAOYSA-N 484.339 4.773 30 1 JJEF Cc1cccc(I)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894950 ITLCEQKEXDOUDV-UHFFFAOYSA-N 458.126 4.617 30 1 JJEF CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3c[nH]c4ccccc34)ncc2Cl)c1 653792912 DKYMPVIRCOVXIQ-HKRAOGPISA-N 488.983 4.857 30 1 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C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 2356728857 WCLWCQITMZPHAW-QHICCBAJSA-N 484.677 4.990 30 1 JJEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)C(c1ccccc1)c1ccccc1 13472963 RSRFAHTWPLPZSJ-VWNXMTODSA-N 458.583 4.658 30 1 JJEF N#Cc1cccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cc23)c1 64559740 XGGVVWAAMVIBHH-UHFFFAOYSA-N 451.511 4.964 30 1 JJEF CCOCCN(CCOCC)C(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc(C#N)cc1 82159445 KARPNJVRCVRMQJ-UHFFFAOYSA-N 479.625 4.523 30 1 JJEF COc1ccccc1CCNc1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2ccc(C#N)cc2)n1 82217186 KZBPSLSPCTZCJF-NTKDMRAZSA-N 469.589 4.987 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@@]43[C@@]21C 253986841 IVHWWYNBMIROCV-VIUGLCBLSA-N 486.605 4.577 30 1 JJEF C=CCOc1cc2oc(C(=O)O)cc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886940 WHTGJXSBUJMOGN-UHFFFAOYSA-N 458.297 4.713 30 1 JJEF C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23OC(=O)C=CCCCC1 2356405367 RALXUFVWILFUQT-YTVXZDDZSA-N 463.618 4.762 30 1 JJEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]23)[C@@](C)(OC(=O)CCC)CC[C@H]1O 2356601382 UKQZTSVTMXZKLS-VJUMKEKWSA-N 450.616 4.577 30 1 JJEF COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21 40412308 RJEMQAFTKQBSDH-UHFFFAOYSA-N 473.577 4.740 30 1 JJEF N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3-c3ccccc3)CC2)cc1 66113481 AWLPCVQTXJLQHP-UHFFFAOYSA-N 475.596 4.818 30 1 JJEF O=c1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OCc3ccccc3)cc2o1 73140126 PPFKAJHJIXWIDX-CFRMEGHHSA-N 460.402 4.634 30 1 JJEF CCCCCCCCC(=O)Oc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 73256871 BGFVEHQBZGQZJP-PHVLTXCSSA-N 469.622 4.969 30 1 JJEF COc1cc2ncc3c(c2cc1CCc1ccsc1)n(-c1ccc(C#N)cc1F)c(=O)n3C 113240781 BKGYOPJPMWQLCA-UHFFFAOYSA-N 458.518 4.743 30 1 JJEF C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ncc(Cl)cc3n2C2CCC2)nc1)C(F)(F)F 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CC(C)[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/C#N)Nc1cccc2[nH]ccc12 40934772 AIVGDFICOSXLFZ-QFIPXVFZSA-N 463.973 4.945 30 1 JJEF CCCCCCCCNCCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC 44138088 DVNXJBKEGLHTEU-UHFFFAOYSA-N 461.578 4.934 30 1 JJEF C=CCN1CCN(c2c(NC(=O)c3ccc(Br)o3)cccc2C(F)(F)F)CC1 62241890 PIZUOGLRMJQXEK-UHFFFAOYSA-N 458.278 4.621 30 1 JJEF Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)OC(C)C)CC4)cc3)oc12 66262747 ZICQDCGZWIGFHW-UHFFFAOYSA-N 476.533 4.639 30 1 JJEF O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 95873719 JPEXCUQWYOSJCT-MPFGFTFXSA-N 483.587 4.682 30 1 JJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)c2cccnc2)[C@@]13C(=O)O 100934753 GQHFRVXYWJJTDO-QHWFKLQDSA-N 451.563 4.553 30 1 JJEF CC[S@@](=O)c1cc(C#N)ccc1[C@@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2 220075561 SYAKQFKUGWVCQE-AUSOSSAASA-N 473.476 4.592 30 1 JJEF CC(C=C[C@H](O)C(C)(C)O)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@H](O)[C@@]1(C)CO 2356452612 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4.990 30 1 JJEF CC(=O)N[C@H](c1ccccc1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885307 YLLCAOFQWPASFH-AREMUKBSSA-N 465.380 4.929 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(CN([C@H](C)CO)S(=O)(=O)c2ccc(C)cc2)cc1 587918534 VYDIYBFNAVITDM-HXUWFJFHSA-N 484.017 4.629 30 1 JJEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1S(=O)(=O)Nc1ccc(N)cc1 587919167 IEBJSXUAAFHVMF-UHFFFAOYSA-N 456.951 4.530 30 1 JJEF O=C(OCc1ccccc1Br)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N/O 12366787 LZFZOFYWPHTAPN-ATJXCDBQSA-N 498.245 4.830 30 1 JJEF C[C@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)CN(C(=O)Nc1cccc(C#N)c1)CC3 13817583 DGORJNVAELKWGL-SFHVURJKSA-N 454.530 4.584 30 1 JJEF CCN(CC)c1ccc2c(c1)OC1=CC(=[N+](CC)CC)C=C[C@H]1[C@@H]2c1cc2c(cc1C(=O)O)NNN2 71789460 OOZWOYCFFHOIGR-WINIVTDRSA-O 488.612 4.576 30 1 JJEF C=C[C@]1(C)CC[C@](C)(C(C)C)c2c1cc1c3c(c[nH]c23)C[C@H](CO)NC(=O)[C@H](C(C)C)N1C 83923976 XNACPAMJJMTHKP-WEGGRENVSA-N 451.655 4.813 30 1 JJEF in-vitro C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 104072493 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COc1cccc([C@](O)(CCN(C)C)[C@H](c2cccc(C)c2)c2cc3cc(C#N)ccc3nc2OC)n1 1857600683 FBTRWPDTMOGOQY-PQHLKRTFSA-N 496.611 4.799 30 1 JJEF C=C(CCC=C(C)C)[C@@H](O)Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)c(OC)c1)O2 2356337036 QOCMJNYAMYAFJX-SIKLNZKXSA-N 454.519 4.725 30 1 JJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(OC(=O)CC(C)=CC(=O)O)C(=O)C2=CO1 2356503569 MGDPMKWIAPGLCL-SXBQZSJRSA-N 474.937 4.701 30 1 JJEF C=C[C@]1(C)CC2=C(C(=O)[C@@H]1C(=C)C)[C@]1(C)C(=O)[C@](C)([C@@H]3C[C@H]4[C@@](C)(CCC[C@@]4(C)O)CC3=O)O[C@@H]1O2 2356563249 UOWAHBYWKUMHKO-KGGCNLDISA-N 496.644 4.855 30 1 JJEF CCCCCCCCCCCCC[C@@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(=N)N 2356808564 YYFQFIBFRKBCHN-NRFANRHFSA-N 476.710 4.750 30 1 JJEF CCc1ccc(C#Cc2ccc(S[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1 34801863 PFPAVZNBPUOGBR-RUZDIDTESA-N 469.562 4.880 30 1 JJEF C/C1=C\[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)/C=C/c3ccccc3)C1=O)C2(C)C 40423210 OMBNGHNNZSKBRK-XMILKHFNSA-N 464.602 4.738 30 1 JJEF CCC(=O)N1CCc2cc(-c3csc(/N=C(/OC)c4cc(OC)cc(OC)c4)n3)ccc21 95755317 SPHFKGMFSJRMIR-WNAAXNPUSA-N 451.548 4.851 30 1 JJEF CCOC(=O)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 143695473 VTLKWNOBQSGVMF-VWLOTQADSA-N 495.535 4.561 30 1 JJEF N#Cc1cc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cc1C(F)(F)F 587108730 UIOZLEWIXYFVLX-MRXNPFEDSA-N 488.413 4.998 30 1 JJEF CCn1c(C(=O)NCCCO)ccc1C(CC)(CC)c1ccc(C#CC(O)(CC)CC)c(C)c1 1772652461 QYUUWAFGTLPTCK-UHFFFAOYSA-N 466.666 4.937 30 1 JJEF N#Cc1ccc2cc3c(O)nc(=O)nc-3n(-c3ccc(OCc4ccc(Br)cc4)cc3)c2c1 1857572490 MOTFRWMIHPOETF-UHFFFAOYSA-N 499.324 4.804 30 1 JJEF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356321582 CPAHFHBGZYWRRO-VJYWDLTNSA-N 469.626 4.807 30 1 JJEF C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC)[C@]23C(=C[C@H](OC(C)=O)C[C@@H]21)[C@H](OCC)O[C@H]3OC(C)=O 2356411574 TWFKTSOJWWQSLG-LTOHTJMESA-N 476.610 4.716 30 1 JJEF CCOCCOC(=O)/C(O)=N/c1nc(-c2c(-c3c(F)cccc3Cl)noc2C)cs1 27656641 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CC[C@H](C)C(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(=C(O)[C@@H](C)CC)C(=O)C(C)(C)C2=O)c1O 2356348001 VBAHSVOUMVKKFK-RYUDHWBXSA-N 474.550 4.731 30 1 JJEF C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23C[C@H](c2ccccc2Cl)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O 72178323 OEVFHTDVAVSPBQ-GSIQQKDWSA-N 493.987 4.810 30 1 JJEF CC1=C[C@H]2[C@H](C(C)C)C[C@H]1[C@@H]1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)[C@H]12 253673469 IPROWVHDDFWBFT-UXTOSUPYSA-N 451.636 4.756 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NC=C(Cl)Cl)cc1 587885043 UUHYAUVKGZFMPN-UHFFFAOYSA-N 456.156 4.710 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Br)c2nsnc12 587894097 SRDYTGZVRVEBDM-UHFFFAOYSA-N 473.154 4.610 30 1 JJEF COc1ccccc1[C@@]1(c2ccccc2C#N)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962702148 HLQVNOKQEQTWKW-ZJSXRUAMSA-N 470.422 4.616 30 1 JJEF CCOC(=O)[C@]1(c2cc(OC)cc(OC)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188819 AWRMSLKBAQFGTC-XCZPVHLTSA-N 456.542 4.633 30 1 JJEF C=CCSc1nc(=NC(=S)Nc2ccc(Br)cc2C(F)(F)F)[nH]s1 1857583177 ZTNLZOFHGZNBEB-UHFFFAOYSA-N 455.350 4.828 30 1 JJEF Cc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C)cc1C#N 1857654087 CBKGJUZQIACRFF-UHFFFAOYSA-N 457.578 4.676 30 1 JJEF C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](CC(C)=O)[C@@H]([C@H](O)[C@@H]12)C3(C)C 2356373496 BGEUBIZVUSENFT-LZXRRCGBSA-N 460.611 4.545 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 2356440111 NTIQDVXBXGAVJL-VZYPYRSISA-N 480.649 4.747 30 1 JJEF CO[C@H]1O[C@@H]([C@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@]2(C)O[C@@]12C 2356459365 JLPRPCIHUJESQL-XLKPWQRSSA-N 470.650 4.971 30 1 JJEF C=C1[C@H](C[C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132 2356528866 LDNBBSVXTMHWHQ-CRXNXXGMSA-N 482.573 4.728 30 1 JJEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)Cc1cccc(-c2ccccc2)c1 3821414 UTTWAEPAUFKXSD-DHLKQENFSA-N 458.583 4.736 30 1 JJEF COc1cccc(C[C@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)c1 28953750 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Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)C21CCN(Cc2ccc(C#N)cc2)CC1 963855657 SNANTVPBZJOXNM-XMMPIXPASA-N 489.616 4.995 30 1 JJEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(F)c(Br)cc1F 1857563784 RNGZBKHJFGNSAH-ZDUSSCGKSA-N 455.324 4.674 30 1 JJEF C=C[C@]1(C)CC2=C(C(=O)[C@@H]1C(=C)C)[C@]1(C)C(=O)[C@](C)([C@@H]3C[C@@H]4[C@](C)(O)CCC[C@]4(C)CC3=O)O[C@H]1O2 2356563248 UOWAHBYWKUMHKO-GIOPQDOWSA-N 496.644 4.855 30 1 JJEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C(=O)O)C(C)C 2356663111 TXKXVNUAAALKHU-WYFUHFAOSA-N 460.655 4.561 30 1 JJEF COC(=O)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)oc1C/C=N/c1cc(C)cc(C)c1 8761977 VWFTWDXSIQWFSI-MWRNPHMMSA-N 452.894 4.894 30 1 JJEF C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23C(=C[C@H](OC(=O)[C@@H](C)CC)C[C@H]12)[C@H](OC)O[C@@H]3OC(C)=O 15156082 RGZKHYXCYJSLDP-ZTLACPPDSA-N 490.637 4.698 30 1 JJEF biogenic,in-vitro C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@H](c4ccccc4OC)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 40565132 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488.621 4.581 30 1 JJEF C[C@H](NC(=O)OC(C)(C)C)[C@]1(CCC=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336662 NYMWDGWTUQPQTR-MOUXGWKHSA-N 457.498 4.521 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2ccc([N+](=O)[O-])cc2C#N)N1 587748287 UGXWWNZMXYPVMH-GTJPDFRWSA-N 455.287 4.782 30 1 JJEF CC(C)N1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4C[C@H]3CCOC3)cc2C#N)CC1 1772648118 KUQYHBJWLFTXDT-JOCHJYFZSA-N 498.631 4.767 30 1 JJEF CC(=O)OCC[C@@]1(C)[C@H]([C@H](C)C=CC(C)C)CC[C@H]1C1=C[C@H](O)[C@@H]2C[C@H](O)CC[C@]2(C)C1=O 2356596406 HURHMFSVMAENRK-VREAPHAASA-N 460.655 4.858 30 1 JJEF COc1ccc(C(=O)/C(Cc2ccc3c(c2)CCO3)=C(\C(=O)O)c2ccc3nsnc3c2)cc1 29473655 XZQNPMBNBOHZPY-GFMRDNFCSA-N 472.522 4.599 30 1 JJEF O=c1c2sccc2nc(SC/C(O)=N/CCc2ccccc2)n1Cc1ccc2c(c1)OCO2 34861109 YPOSMQBAVANSEJ-UHFFFAOYSA-N 479.583 4.526 30 1 JJEF COc1ccccc1NC(=O)N1CC[C@@H]2[C@H]1c1cc(C#Cc3cccc(F)c3)ccc1N(C)[C@@H]2CO 95878737 FQSGLAJUBUSVPO-MDBQKXLBSA-N 485.559 4.640 30 1 JJEF Cc1cc(C)c(-c2nc3c([nH]2)COCC3)cc1C(=O)N1CCC(c2ccc(C#N)c(F)c2)CC1 150335176 XOSMHFANKIBFQL-UHFFFAOYSA-N 458.537 4.797 30 1 JJEF CCCCCCCNC(=O)c1coc([C@H]2[C@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 169304095 XWBBCTZADGJYFD-LVVCFHABSA-N 468.594 4.896 30 1 JJEF COc1cc2c3c(c1)O[C@]1(CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O 587448842 GWNHEWYTCQUVSH-WOXSNTACSA-N 462.586 4.684 30 1 JJEF CC(C)(C)OC(=O)n1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587886449 HMNNGMMXYCLPKA-UHFFFAOYSA-N 458.345 4.837 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)cn(Cc2ccccc2)c1=O 587891373 AZVZFBKUIXDUTJ-UHFFFAOYSA-N 493.312 4.933 30 1 JJEF C/C=C/C(=O)NCC#Cc1ccc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)cc1C 621478354 PIJZPTZZEUGWIZ-FVEAESEPSA-N 499.640 4.794 30 1 JJEF C[C@]1(C(=O)O)[C@H]2CC[C@@]3(CO3)[C@@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@]2(C)CC[C@H]1O 1772627822 LNYLFYOXZJTAJF-BJAWECQKSA-N 451.538 4.948 30 1 JJEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2CC3=C(C)C(=O)O[C@@H]3C=C(C)CC[C@@H](OC(=O)c3ccccc3)[C@]21C 2356498089 IQXHMLGCACSFNA-KNQBOOKYSA-N 492.568 4.667 30 1 JJEF Cn1cncc1[C@H](OCc1ccc(C#N)nc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1 11687758 ZIBOWPSGINTRQG-RUZDIDTESA-N 485.450 4.853 30 1 JJEF C=CCNc1nc(NCC=C)nc(N2CCC(N[C@@H]3CC4c5ccccc5C3c3ccccc34)CC2)n1 13650757 NOJWOPMKNCYWFK-WTGGTCQISA-N 493.659 4.676 30 1 JJEF COCCOc1cc2c(cc1C(=O)ON)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]34CCC(C)(C)C(=O)O4)[C@@H]1CC2 62086699 CUTJLDJFYWQIRX-FGHYNPKMSA-N 485.621 4.700 30 1 JJEF COCCOc1cc2c(cc1C(=O)ON)[C@@H]1CC[C@@]3(C)[C@@H](CC[C@@]34CCC(C)(C)C(=O)O4)[C@@H]1CC2 62086700 CUTJLDJFYWQIRX-XDMUWRFDSA-N 485.621 4.700 30 1 JJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1 82159116 JGRDCELNCGOMND-QUCZNJRTSA-N 457.592 4.745 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1cnccn1 95582406 MQRBCUPFEBXZBQ-UHFFFAOYSA-N 469.935 4.718 30 1 JJEF N#Cc1ccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)nc1 95583547 XCOWAHKCVFNRDK-UHFFFAOYSA-N 494.945 4.590 30 1 JJEF C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@]4(C)C[C@@H](OC4=O)[C@]3(C)CC[C@]21C 257498979 NZAZEJAWWUVNNZ-YBDBOVHFSA-N 484.677 4.836 30 1 JJEF endogenous,in-man O=C(c1n[nH]c2c1CN(CCC(F)(F)F)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1 1772637688 WCFKZDUVRSHWNK-UHFFFAOYSA-N 496.402 4.995 30 1 JJEF COC(=O)/C=C1\S/C(=N\C(=O)c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1=O 1486402 SDGLYCKTPKZBGI-FIJPKLNTSA-N 469.733 4.980 30 1 JJEF CN(C)CCC/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc([N+](=O)[O-])cc3c(=O)c21 27087670 FYPUZALVHDRQNW-QWGNJLLNSA-N 486.494 4.926 30 1 JJEF COc1ccccc1/N=C1\C=C(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2C1=O 101930172 MBBRXLLWTFQBQP-NJNXFGOHSA-N 452.919 4.637 30 1 JJEF N#Cc1nc(Cl)cc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c12 586956006 YIALZHIWLKOWFQ-UHFFFAOYSA-N 470.341 4.555 30 1 JJEF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587141734 VUMYXDVJFTVTOS-KRWDZBQOSA-N 455.342 4.946 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC#N)nc2-c2ccc3c(c2)OCO3)N1 587763969 NPTDSGHHUVWZMS-ZLOXQWCVSA-N 483.341 4.718 30 1 JJEF CC(C)n1cc([C@]2(c3ccccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)c1=O 587771350 FYDPWHXJNQNYAH-SGANQWHYSA-N 496.380 4.734 30 1 JJEF CC(C)(C)OC(=O)N1CCc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2C1 587889407 ZZXWCQYRTVVEAJ-UHFFFAOYSA-N 473.400 4.997 30 1 JJEF CN1C(=O)C[C@@H]2CN[C@@](c3cccc(Br)c3)(c3ccccc3C#N)c3cccc1c32 963039730 ZTTOYTXEJHHYMW-NSYGIPOTSA-N 458.359 4.666 30 1 JJEF CN(C)CCCCOC(=O)Nc1ccc(Cn2nc(-c3cccc(C#N)c3)c3ccccc3c2=O)cc1 1857772787 WVEBYKLWSXKBAK-UHFFFAOYSA-N 495.583 4.874 30 1 JJEF C=C(C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@]3(C)C[C@H](O)[C@H](O)[C@@H](C)[C@@H]3CC[C@]12O)C(C)C 2356387168 KGGHMZWSJHYAPD-VOAWINTOSA-N 460.699 4.713 30 1 JJEF CCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1 13800815 NUJGHNLMPMXIMK-DEOSSOPVSA-N 461.997 4.864 30 1 JJEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)c1cc(Br)cs1 82065089 SUFWNTWHNURCFH-DLBZAZTESA-N 464.385 4.533 30 1 JJEF CCC#CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82084727 WJWFBVAXQOPSSK-QFIPXVFZSA-N 479.627 4.875 30 1 JJEF Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1C#N 95585587 AKEZASUFGSUESJ-UHFFFAOYSA-N 489.941 4.801 30 1 JJEF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(C#N)cc(Br)c2[nH]1 586934431 BJDCEOLANCAYQU-MRXNPFEDSA-N 493.452 4.587 30 1 JJEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(OCCCCC)c(Br)cc3[nH]2)C1=O 587038672 KSPVCQWLZRNFBA-INIZCTEOSA-N 452.374 4.687 30 1 JJEF Cc1cc(Br)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc2c1 587087324 OJSCEQAOYUHDPN-UHFFFAOYSA-N 455.099 4.716 30 1 JJEF COc1cc2c3c(c1)O[C@H](c1cn(CCC#N)nc1-c1ccc(Br)cc1)[C@@H](C2)C3=O 587416882 HITWJXUOVXDBJL-SBUREZEXSA-N 464.319 4.724 30 1 JJEF COc1ccc(CCc2c(C#N)c3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 1772600248 UGLGTYXSILLIGC-UHFFFAOYSA-N 484.600 4.911 30 1 JJEF C=CCC1=NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)N1 1772626902 SMZBJNNJLBYYFH-UIOOFZCWSA-N 460.691 4.860 30 1 JJEF CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccncc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1 28818248 AAKKTJVHZGBWLJ-AKOOALSVSA-N 494.635 4.819 30 1 JJEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6nc7ccccc7c(=O)n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 36350279 VHQMKHZWPNFWGE-FPMNJGANSA-N 467.613 4.564 30 1 JJEF N#C/N=C(\Nc1cccnc1)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 40919105 LRZLOTKXZHSDAY-JOCHJYFZSA-N 459.941 4.575 30 1 JJEF COC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 224589126 OPSVZCJVGSKGCI-FQEVSTJZSA-N 455.392 4.944 30 1 JJEF CC(=O)c1ccc(-n2nc(C)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2C)cc1 587881629 UJSUACFNPBSDMK-UHFFFAOYSA-N 454.357 4.709 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1 587886772 YFFDMWUFMZENLU-UHFFFAOYSA-N 468.336 4.981 30 1 JJEF Cc1cccc([C@]2(c3cc(F)c(F)c(F)c3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1 962695937 DEZSBIPGXSLTHE-PGRDOPGGSA-N 484.371 4.856 30 1 JJEF N#Cc1cccc(C(=O)Nc2ccc3c(c2)[C@H](N2C[C@@H]4CC[C@H](C2)N4C(=O)C2CCCC2)CC3)c1 1857572597 KYGDDUXGUSBEGS-CMTIAEDTSA-N 468.601 4.663 30 1 JJEF C=CCOC(=O)N[C@H](C(C(=O)OC)=C(C)NCc1ccccc1)c1cccc(C(F)(F)F)c1 1857622888 SMASKHZQNNRZEV-NRFANRHFSA-N 462.468 4.896 30 1 JJEF C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C(=O)O[C@H]1[C@@H]1OC(=O)[C@H](C)[C@H]1C 2356344693 CSYZCEMSEOUURJ-SNAJHPNLSA-N 452.591 4.650 30 1 JJEF C/C(O)=N\c1cccc(NC(=O)c2sc3ncn(Cc4ccccc4F)c(=O)c3c2C)c1 2921701 VAMJUTNDMLGJTI-UHFFFAOYSA-N 450.495 4.814 30 1 JJEF CC1=C2CC[C@]3(C)[C@H](CC=C4[C@H]5[C@@](C(=O)O)(CC[C@]43C)[C@@H](O)C[C@@H](C)[C@@]5(C)O)[C@@]2(C)C=C(O)C1=O 35880709 NCWRZLRFPGSMMS-GJBWZMOUSA-N 484.633 4.719 30 1 JJEF biogenic CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3cccc4ccccc34)nn2)O1 40935984 HWWYXVPSARVTHY-YXFRCJLQSA-N 458.606 4.834 30 1 JJEF COc1cc(/C=C/C(=O)C(=Cc2ccccc2O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 95563076 VNQSGINHYTZUFY-MKICQXMISA-N 472.493 4.769 30 1 JJEF Cc1cc(C2CC2)c(-c2nnc(CN3CCC3)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150153617 JEYLZPWYFNYASL-UHFFFAOYSA-N 480.616 4.755 30 1 JJEF COC(=O)[C@]1(C)C[C@@H]2[C@]3(C)CC[C@]4(C)C5=CC(=O)C(O)=C(C)C5=CC=C4C3=C(C)C[C@]2(C)[C@H](O)[C@@H]1O 257379026 APGPWXZLGUDEGW-XBDWYYAFSA-N 494.628 4.648 30 1 JJEF CCOC(=O)[C@]1([C@@H](C#N)c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587705635 ZFAFOXIZYCHHLE-LBJGKRIESA-N 465.750 4.842 30 1 JJEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)c(OC)c2F)N1 962951648 UKSCSBREMWZMGL-IVZQSRNASA-N 450.363 4.629 30 1 JJEF N#CC[C@]1(c2cccc(OCC(F)F)c2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963187686 SMXUXAJVHCKHGJ-MGPUTAFESA-N 474.813 4.759 30 1 JJEF COc1cccnc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 1857553338 MFVXJBYLKWIMJD-UHFFFAOYSA-N 464.472 4.540 30 1 JJEF C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/NC(=S)Nc1cccc(C(F)(F)F)c1)=CCC[C@@]1(C)O[C@@H]21 1911584188 ZBSWWAZKCCWCKH-MQUDPZPXSA-N 479.524 4.733 30 1 JJEF CC1=C[C@]2(C)[C@H](C(C)=C[C@]3(C)O[C@H](C)[C@]4(C)O[C@H]34)[C@](C)([C@H](O)[C@H](C)C(=O)C(C)C)[C@@H]2[C@@]2(C)O[C@@H]12 2356854243 RNAHYXBPBZSDMH-VGCDIFBOSA-N 472.666 4.866 30 1 JJEF COc1cccc(C[C@@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)c1 28953748 NRNSYHAUGKDTFN-HHHXNRCGSA-N 467.631 4.906 30 1 JJEF COCc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 96176411 XEARXCYYHWXPJI-NRFANRHFSA-N 461.518 4.707 30 1 JJEF CCCCCCCCCCCC(=O)N[C@H](CCCCCC)CO[P@@](=O)(O)OC[C@@H](N)C(=O)O 169366556 LLWUXQPIUUIRLI-NHCUHLMSSA-N 494.610 4.908 30 1 JJEF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2cc(F)c(F)c(F)c2)(c2ccccn2)N1 962694419 GYSDLTKPDJQSMF-UTKZUKDTSA-N 470.344 4.548 30 1 JJEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1C(=O)NC1CC1 1772575800 ZZEHAPCNFWJXPP-HSZRJFAPSA-N 496.489 4.945 30 1 JJEF C=C[C@](C)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@]12C)O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]1O 2356334115 ZTNQJRLNKSLKMO-OCFDKGJGSA-N 478.670 4.925 30 1 JJEF Cc1ccc(-n2nc(C)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c2O)cc1C 101540005 VNUUOFTVFCRCLO-ZMOGYAJESA-N 467.576 4.511 30 1 JJEF CNC(=O)c1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2C2CCCCC2)cc1 113729077 OEAJFZCAPQQYPH-XMMPIXPASA-N 485.540 4.692 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1 587884169 HACIKRBCYQJCRC-UHFFFAOYSA-N 477.347 4.500 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(Br)cn1 587889181 HCKARNJSUQZMBW-UHFFFAOYSA-N 476.983 4.624 30 1 JJEF Cc1cccc(I)c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895594 TYJOXLIPJXEAGX-UHFFFAOYSA-N 472.153 4.811 30 1 JJEF COC(=O)c1cccc([C@]2(CB3OC(C)(C)C(C)(C)O3)NCCc3cnc4c(OC)cccc4c32)c1 963049817 AWSPTZHZXYPANM-NDEPHWFRSA-N 488.393 4.512 30 1 JJEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(NC(=O)C(F)(F)F)c2)cc1 1857610273 KZONLUPBAMIGHX-OUKQBFOZSA-N 460.415 4.929 30 1 JJEF CCOc1ccccc1C(=O)C1=C(O)C(=O)N(CCCOC)[C@@H]1c1ccc(C(F)(F)F)c(F)c1 71329882 ZVHYEYPAMOJJEO-HXUWFJFHSA-N 481.442 4.858 30 1 JJEF N#Cc1ccc(Cn2cncc2CN(Cc2ccccc2)[C@@H]2CCN(Cc3ccccc3)C2=O)cc1 72173506 GCCKPAUGIAPVNW-GDLZYMKVSA-N 475.596 4.606 30 1 JJEF Cc1ccc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@H]3c3cccnc3OCCCO)cc2)o1 96176829 UCOOVZKYXPPLIB-HSZRJFAPSA-N 476.529 4.536 30 1 JJEF C[C@@H]1C[C@H]2O[C@@H]2[C@@H](Sc2ccccc2)/C=C/CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 169298539 PQGKRSQRVDSDRQ-SQOJJXNQSA-N 474.962 4.686 30 1 JJEF Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccc4C#N)CC3)nn2-c2ccc3ccccc3n2)cc1 299829003 SVGNQPMKAMODDE-UHFFFAOYSA-N 499.578 4.625 30 1 JJEF C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\c1ccc2c(c1)[n+](=O)c(C)c(C)n2O 378063493 KDOQINAXGSGQBQ-SCHRPIHLSA-N 466.974 4.714 30 1 JJEF N#CC[C@@]1(c2cccc(I)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572566 VZTFAXLYJKDGIH-UGKGYDQZSA-N 483.261 4.768 30 1 JJEF CC(C)(C)OC(=O)N1Cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2C1 587889000 SWPYJUFJJMMFJY-UHFFFAOYSA-N 459.373 4.955 30 1 JJEF N#Cc1cc(Cl)ccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963420553 WRTSVUABFFKQIG-UPVQGACJSA-N 455.901 4.934 30 1 JJEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)[C@H](C)CC)[C@@H](OC(=O)[C@H](C)CC)C1 2356632588 OQZKLRWWSFIKGA-RUQXWDBPSA-N 464.599 4.537 30 1 JJEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 73239853 HNXVEBQAGVBSPR-SFQUDFHCSA-N 463.559 4.672 30 1 JJEF C#CCNC(=O)c1ccccc1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573146 RTIBPDJTAZGAIY-PDDLMNHVSA-N 475.500 4.661 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC#N)nc2-c2ccc3c(c2)OCO3)N1 587763302 JEPGMNOXGZPWDU-ZAMGYDSWSA-N 483.341 4.718 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cc(N)c(I)cc1C(F)(F)F 587917477 KRRQFIFCKNNIKC-UHFFFAOYSA-N 451.613 4.954 30 1 JJEF CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3F)ncc2Cl)c1 653792985 KZHQKWMOZSKZCE-DXXCQSNFSA-N 485.926 4.654 30 1 JJEF C=C1CCC=C(C)CC[C@@H]2C([C@H](C/C=C(\C)COC(C)=O)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 914431220 DCZJIZRGTZFSQY-VWQHOESYSA-N 460.567 4.930 30 1 JJEF O=C1/C(=C\Nc2ncc([N+](=O)[O-])s2)[C@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccccc21 963106790 LNEXJEBONJFTJH-JUALLIRVSA-N 473.341 4.940 30 1 JJEF C[C@@]1(c2ccc(F)c(C#N)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963449617 REFYOUIERWARTQ-WNCULLNHSA-N 453.473 4.594 30 1 JJEF CN1C(=C2C(=N/Nc3ccccn3)/c3ccccc3N/2C)/C(=N/Nc2ccccn2)c2ccccc21 1857627611 OOAPDYKDDJVMIW-BRHGOVEHSA-N 472.556 4.920 30 1 JJEF CCCCCCC[C@H](CC=CCCC(=O)N(C)CC(=CCl)[C@]12O[C@@H]1C[C@H](O)[C@H](C)C2=O)OC 2356411422 ORRFIXSGNXBETO-PPINEWEDSA-N 484.077 4.777 30 1 JJEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4C[C@H](OC(=O)C=CC#CC#CCCC)[C@@]3(C2)[C@H]1O 2356644418 FMWPHPUEYDFGOG-AGHKRTGJSA-N 478.629 4.896 30 1 JJEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@@H]2[C@H]3C[C@H]4OC(=O)CC=CC4=C(C)[C@H]3CC[C@@]21C 28703438 CNWDLTNXJPRUTP-SOPMWULGSA-N 452.591 4.914 30 1 JJEF C[C@@H]1C(=O)N(C)c2cccc3ccc(cc23)Oc2cc(ccc2C#N)Cn2cncc2CN1C 29486369 UJRNHAPUICJBGE-GOSISDBHSA-N 451.530 4.545 30 1 JJEF CCCCCCCCC[C@@]1(c2cc(C)c(NC(=O)CN(CC)CC)c(C)c2)NC(=O)NC1=O 49771161 ISEKDYYJOGFFMZ-SANMLTNESA-N 458.647 4.759 30 1 JJEF N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]c(CO)nc3Cl)c2F)c1 95574585 AASNTQJUPFQRBO-UHFFFAOYSA-N 469.687 4.595 30 1 JJEF in-vitro N#Cc1cc(-c2ccnc(Nc3cnc(C4CCOCC4)cn3)c2)ccc1OC1CCOCC1 146478201 JSWCKNMMDIGGRJ-UHFFFAOYSA-N 457.534 4.606 30 1 JJEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@@H]3[C@H](CC#N)C3(C)C)c2c1 587621780 ZOXXUZPXAOMEPS-KKSFZXQISA-N 468.535 4.847 30 1 JJEF CC1=C[C@@]2(C(Cl)=CC1=O)c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963014409 KLGKTPZJRZNSSH-KBMIEXCESA-N 481.335 4.820 30 1 JJEF CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)[C@H](C)[C@H](C)OC(C)=O)[C@@H]1C(C)C 2356538679 NAAYGGKVCGAQLJ-LJKJFGQMSA-N 478.626 4.924 30 1 JJEF CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(F)cc1 2356549295 XPQBLQBVRRSPQC-GSLIJJQTSA-N 461.581 4.988 30 1 JJEF C=CC(C)(C)O[C@H]1COc2ccc(C=CC(=O)[C@H](C)C(=COC)C(=O)OC)cc2OC1(C)C 2356720976 PLRPNMIDKFLMKO-HXOBKFHXSA-N 458.551 4.508 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C=CC(=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 3978208 IYBDWVUOOFQLSF-HKALQZIOSA-N 482.573 4.561 30 1 JJEF in-vitro N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(Cc3cccc(Cl)c3)C2=O)cc1 27874187 WDYGFNPGSTZSNU-MUUNZHRXSA-N 496.014 4.700 30 1 JJEF C[C@@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccccc1C#N 28572813 CMJUYLXTUMAMFB-MUUNZHRXSA-N 463.541 4.678 30 1 JJEF COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1 28818135 LTHPEUUEWQVVRQ-WJOKGBTCSA-N 496.655 4.735 30 1 JJEF Cc1ccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1 103291434 CVEFEYIRGSTOIU-LMEDFRRQSA-O 464.630 4.708 30 1 JJEF N#Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574308 FAQSRCDLQWRHNR-RCZVLFRGSA-N 453.410 4.666 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@H]1CC[C@@H]2O 2356733954 HMGVYGVXOSDALV-UMALJDHNSA-N 494.632 4.697 30 1 JJEF CCCCCCCCCCC=CCC=CCCC(=O)O[C@H](CO)CO[P@](=O)(O)OCCN 2356818425 DTTGTTCKWRAIFM-JOCHJYFZSA-N 477.579 4.796 30 1 JJEF CSCC[C@H](NC1=CC(=O)C=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)C1=O)C(=O)O 473144881 AWXYJWTZGYWSGO-HYJZLSQFSA-N 459.652 4.933 30 1 JJEF C=CCOc1c(OC)cc(/C=N/Nc2nccs2)c2c1CN1CCc3cc4c(cc3[C@H]1C2)OCO4 1857630089 OHRUMCCRRWJRLB-PXHAWYGPSA-N 490.585 4.547 30 1 JJEF N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)C[C@H]2C3)c1 13641334 KJGRXEJUJKUECU-PGTSUSQTSA-N 497.014 4.762 30 1 JJEF C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2cc(Cl)cc(Cl)c2Cl)cc1OC 29126481 FLQFONMVDBYKNB-JOCHJYFZSA-N 480.775 4.717 30 1 JJEF CCCC[C@H](CC)CNC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(-c2ccc(C#N)cc2)cs1 82193933 QLLSVVIEDBHNQY-UWJYYQICSA-N 450.612 4.761 30 1 JJEF COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 143750401 OKFJUGUFRGONOL-RUZDIDTESA-N 480.520 4.776 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)cc(Br)n1 587892090 YBRBRTKUFBOMCZ-UHFFFAOYSA-N 466.084 4.880 30 1 JJEF CC1(C)O[C@H]1[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@@]23CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)[C@H](O)O1 2356491588 MGLJZVUEWDJWMY-ZGQUGSCUSA-N 486.693 4.866 30 1 JJEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5ccc(F)cc5)CCCCN4[C@H]3CO)cc2)c1 95873526 XRJSHLDXEUGHSI-PKTNWEFCSA-N 484.575 4.821 30 1 JJEF C[C@H](Nc1ncnc(N)c1C#Cc1ccccc1)c1nc2cccc(F)c2c(=O)n1-c1cccc(F)c1 219097637 SJCQLTOKJCNOGX-KRWDZBQOSA-N 494.505 4.609 30 1 JJEF C#CCN(Cc1nc2ccc(S(=O)(=O)CC)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193993 WBMVTFKWVVDCBZ-UHFFFAOYSA-N 499.592 4.741 30 1 JJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1I 587895556 SPCLYXIWHWLRJG-UHFFFAOYSA-N 476.116 4.756 30 1 JJEF CCc1cc2c(cc1-c1cnn(C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653790400 FXUVMEINVSOBBC-UHFFFAOYSA-N 451.530 4.865 30 1 JJEF C=CC(C)(C)c1cc2cc(OC)c3c(c2oc1=O)O[C@@H](c1cc(OC)c(O)c(OC)c1)[C@H](C)O3 13370111 BANDPCULXDZVGU-YEJXKQKISA-N 468.502 4.889 30 1 JJEF biogenic CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccccc2c1=O 19727313 GEANZGKXFJQZHS-WKPFHKSHSA-N 479.529 4.588 30 1 JJEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1 71329854 KYJIVHHVPBIFPG-SGTLLEGYSA-N 487.396 4.992 30 1 JJEF O=C(Nc1ccccc1F)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95569130 BAFXIGCIIJARFG-AWCRTANDSA-N 483.587 4.682 30 1 JJEF CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccc(O[C@@H](CC)C(=O)OCC)cc3)cc(C)c2oc1=O 96924081 ILDCUOZXDJJGBA-IEKAHNGHSA-N 492.524 4.895 30 1 JJEF CCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1F 195501275 VIIIVEYBLWFYRP-ZRBLBEILSA-N 469.642 4.916 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H]3[C@@H]4C[C@]5(CO5)C5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]31C)O2 587410551 XXBQCSKODRLCDC-BYNUJZHCSA-N 459.586 4.968 30 1 JJEF N#CCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(-c2ccc3c(c2)OCO3)n1 587580872 JOVSTOUBEHYIEZ-HOFKKMOUSA-N 481.464 4.601 30 1 JJEF N#Cc1ccccc1COc1ccc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879743 HLYZWPWUQPFVGR-UHFFFAOYSA-N 477.347 4.967 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn(C23CC4CC(CC(C4)C2)C3)nc1C(=O)O 587885549 NTRFIXZTQPPYDE-UHFFFAOYSA-N 486.399 4.524 30 1 JJEF O=C1C=C[C@]2(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)C(c2ccc(F)cc2)=C1 963189479 WUCRFCJRWWIHPN-CTNGQTDRSA-N 451.803 4.515 30 1 JJEF N#C[C@@H](c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 1772577279 MHHGRUQUGVEDCC-IBGZPJMESA-N 457.340 4.559 30 1 JJEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CC[C@@H]4CCCC[C@H]4C3)cc2)nc1C 1857544101 ITORCMRDMUDPTA-FOICQZSHSA-N 462.667 4.579 30 1 JJEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@]3(C)C(=O)C2=CN1CCCC(=O)O 2356348704 BTOAVXHUFAVBMQ-MHZLTWQESA-N 467.562 4.562 30 1 JJEF CC(=O)O[C@H]1C[C@@]2(C)C3=CC(=O)[C@@](O)(c4ccoc4)[C@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C(C)(C)[C@H]12 2356475858 SHCOEVSRYVVWJH-ZAICDAETSA-N 466.574 4.522 30 1 JJEF 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@H](C)[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O 100797525 UMSYQURYUZUJHN-FQNRJKFGSA-N 486.649 4.714 30 1 JJEF C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@H](O)[C@H](O)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C 135630396 KGGHMZWSJHYAPD-ODSJBIEFSA-N 460.699 4.713 30 1 JJEF CCc1cc(C)c(NC(=O)NC[C@H]2CCCO2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 150229337 IIENDWGORWGECY-HSZRJFAPSA-N 492.595 4.831 30 1 JJEF N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2[nH]1 220695741 KVKVIQXKEMCKPS-UHFFFAOYSA-N 486.523 4.931 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@@]21C 253978806 IVHWWYNBMIROCV-DMGBVGEZSA-N 486.605 4.577 30 1 JJEF COc1cc2c3c(c1)O[C@]1(CC[C@H]4[C@@H]5C[C@@]6(CO6)C6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587451306 HEBIVHYGQORODX-CNLQHZMCSA-N 472.581 4.868 30 1 JJEF CC1=C(SCCO)C(=O)c2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587841382 ANGDAUAIIMLVGN-YTEVENLXSA-N 462.384 4.562 30 1 JJEF CC[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(C#N)cc1Br)c1cnc(C2CC2)nc1 1857639547 XGORDNAQWNGCSW-DOTOQJQBSA-N 483.288 4.565 30 1 JJEF CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3c(c2)C(c2ccccc2C)=C[S@@]3=O)cc1 1857640222 GRLHIHJTSFGYPR-JBUCUFAESA-N 480.593 4.947 30 1 JJEF CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@H]2C3=C(CC[C@@H]2CO)[C](N)NC=C3)c1 2356868001 HELPJLLQAIUSMO-NFQMXDRXSA-N 497.656 4.570 30 1 JJEF CC(=O)O[C@H]1C[C@H]2C(C)(C)C=CC(=O)[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 13783582 IYBDWVUOOFQLSF-ZYEZIQCCSA-N 482.573 4.561 30 1 JJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2C(C)C)C[C@@H](O)C[C@@H]1O 28572789 FJFWCDMEWCQQSI-KQENOVQWSA-N 485.709 4.914 30 1 JJEF CCC/N=C/C1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OCC)OCO3 45302408 VFLMBEXCDLINOI-WKZOZBLPSA-N 481.545 4.630 30 1 JJEF CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2cc(Cl)c(O)c(Cl)c2)C(=O)NC2(C#N)CC2)cc1 82064468 RXEPSZOVJQUIOL-IBGZPJMESA-N 474.388 4.510 30 1 JJEF COc1cc(C(=O)OC[C@H](C)CC2=C(O)C(=O)c3ccccc3C2=O)c(OC)c2ccccc12 101017445 DANSHUWZQWDCGO-OAHLLOKOSA-N 460.482 4.931 30 1 JJEF C=CCN1C[C@@H]2CCC[C@H](C1)N2[C@@H](c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1 141484091 URMGLCMETFBNDV-REUBFRLUSA-N 461.650 4.991 30 1 JJEF O=C(/C=C/c1ccc(Br)cc1F)c1c(CO)oc2cc(Br)cnc12 587276145 KPXKBOMJPMNYAG-DUXPYHPUSA-N 455.077 4.880 30 1 JJEF CCOC(=O)[C@H]([C@H]1CCc2c(nc3c(oc4ccccc43)c2-c2cccc(OC)c2)C1)[N+](=O)[O-] 587362214 FERNZZLZWZEEEV-FYSMJZIKSA-N 460.486 4.970 30 1 JJEF COc1ccc(Cl)cc1C#Cc1nc(I)c(C=O)c2oc(C(C)(C)C)nc12 587917500 LFTRPMHLZYPLCR-UHFFFAOYSA-N 494.716 4.999 30 1 JJEF C=C(CC)C(=O)c1ccc(OCC(=O)N2CCN(c3ccc(O)cc3)CC2)c(Cl)c1Cl 1772607261 ZRIGYTPQWIRAIM-UHFFFAOYSA-N 463.361 4.576 30 1 JJEF COc1ccccc1/C=N/Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 1772627391 LTZAGZPHEWOYNL-WYMPLXKRSA-N 459.959 4.510 30 1 JJEF CC(C)N1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4C[C@@H]3CCOC3)cc2C#N)CC1 1772648119 KUQYHBJWLFTXDT-QFIPXVFZSA-N 498.631 4.767 30 1 JJEF CCn1c(CO[C@@H](c2ccc(C#N)cc2)c2cncn2C)c(-c2cccc(Cl)c2)cc(C#N)c1=O 13587393 LFTRQPMHZNHIDH-SANMLTNESA-N 483.959 4.972 30 1 JJEF CN(C)c1ccc(C[C@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1 28953820 NOVQUKIJRZVSGN-NDEPHWFRSA-N 480.674 4.963 30 1 JJEF C[C@@](C#N)(COc1cc(F)c(F)cc1C(F)(F)F)NC(=O)c1ccc(OC(F)(F)F)cc1 43606204 SEZRGEINKOYBLL-QGZVFWFLSA-N 468.300 4.973 30 1 JJEF C=C1CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C 100826089 FFMVHFPLIIYYNC-IDWWTXKOSA-N 486.693 4.953 30 1 JJEF endogenous,in-man CCCC1(CCC)CC(=O)C([C@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)=C(O)O1 101273682 JCVCIRVPONCYLK-QFIPXVFZSA-N 487.622 4.813 30 1 JJEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1 103542586 NDNLFFCQGBGZJD-WGBWUQNOSA-N 463.530 4.792 30 1 JJEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@H]2[C@H]3C[C@H]4OC(=O)CC=CC4=C(C)[C@H]3CC[C@@]21C 169355538 CNWDLTNXJPRUTP-YOBXDTJISA-N 452.591 4.914 30 1 JJEF CCS(=O)(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 224630322 ZUXJYKSTPBRUHK-NRFANRHFSA-N 489.475 4.527 30 1 JJEF O=C(O)CO/N=C/c1nc2ccccc2n1[C@@H]1C[C@@H]2CCC[C@H](C1)N2[C@@H]1C[C@H]2CCC[C@H](C2)C1 473215363 JUCGAWOMRWADHE-GJXIALLLSA-N 464.610 4.998 30 1 JJEF N#Cc1cc(Cl)c2[nH]c(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc2c1 586955330 VYXWRRZBUDIBIJ-UHFFFAOYSA-N 450.951 4.809 30 1 JJEF CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2[C@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962705072 JJHIKLXLYFKJHP-GISBUCGJSA-N 481.408 4.842 30 1 JJEF COc1ccc2c(c1OC)[C@@H](c1ccc(C#N)cc1F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963778778 UAKMPADTQOCGOO-RUZDIDTESA-N 483.499 4.553 30 1 JJEF O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Br)c2)C(=O)c2ccccc21 1857534112 MWRBJWDAEYITOA-JOCHJYFZSA-N 475.342 4.552 30 1 JJEF CN(Cc1ccc(OCCCNC(=N)N)cc1)c1nc2ccc(Oc3ccc(C#N)cc3)cc2s1 1857537792 POSMTSOPJPJAII-UHFFFAOYSA-N 486.601 4.849 30 1 JJEF O=C1/C(=N\Nc2cnnc(O)c2Cl)c2cc(Br)ccc2N1c1ccc(Cl)cc1 1857542040 OHRNXPRFYUUPKQ-JLPGSUDCSA-N 479.121 4.746 30 1 JJEF Cc1nnc2n1-c1ccc(C#CCN3C(=O)CSc4ccccc43)cc1C(c1ccccc1F)=NC2 13821108 YQUPCKGOKQKWMI-UHFFFAOYSA-N 493.567 4.556 30 1 JJEF CCCCCCCCCCCCCCNC(=O)[C@H](CO)NC(=O)c1cc(OC)cc(OC)c1 43059630 IYPZFWOGAAOSTL-DEOSSOPVSA-N 464.647 4.612 30 1 JJEF COC(=O)[C@@]1(C)C[C@H]2[C@]3(C)CC[C@@]4(C)C5=CC(=O)C(O)=C(C)C5=CC=C4C3=C(C)C[C@@]2(C)C(=O)[C@@H]1O 84154108 JBKXDADFFNVBTG-ZYWUOJASSA-N 492.612 4.856 30 1 JJEF biogenic,in-vitro CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@@H]2CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]12C 95485891 YJXDGWUNRYLINJ-QGIIYINFSA-N 482.573 4.561 30 1 JJEF biogenic,in-vitro O=C(O)/C(O)=C/C(=O)c1cc(Cc2cccc(Cl)c2)cn(Cc2cccc(Cl)c2)c1=O 103002911 ROTKWEQPZHACCR-NHDPSOOVSA-N 458.297 4.503 30 1 JJEF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc(Cl)nc(C#N)c2[nH]1 586998167 ZCVVMKGUXXTBHZ-CQSZACIVSA-N 490.789 4.924 30 1 JJEF O=C[C@@]1(Cc2cccc(Br)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587322462 HBYAYDRSNAWUBX-FYYLOGMGSA-N 455.279 4.833 30 1 JJEF N#Cc1sccc1COc1ccc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962657946 DOJVYAPIDSAIIL-SHQCIBLASA-N 469.566 4.935 30 1 JJEF C=CC[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(-c3cn(-c4ccccc4)nn3)cc12 1857602747 RHDPHWVHKQJREJ-GEAYMOLSSA-N 451.574 4.802 30 1 JJEF C[C@H](CS(=O)(=O)c1cccc(OC(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857607866 QFLQBGRXKKIYCJ-LLVKDONJSA-N 480.386 4.524 30 1 JJEF CC(=C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@@]34CC[C@@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C 2356715298 USYORMLHRJBQQS-OJNUGQHZSA-N 488.709 4.826 30 1 JJEF Cn1cncc1[C@@H](OCc1nc(O)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 11687765 HYDRIOWWHJJSSW-DEOSSOPVSA-N 455.905 4.891 30 1 JJEF C=CCNc1nc(NCC=C)nc(N2CCC(CNC3c4ccccc4CCc4ccccc43)CC2)n1 13650771 QCWQBZBYJRJPRU-UHFFFAOYSA-N 495.675 4.762 30 1 JJEF C=CCOc1ccc(CN2CCC3(CC2)C(=O)N[C@H](CC2CCCCC2)C(=O)N3CCCC)cc1 38157779 JJNYBXIEFAYFKB-AREMUKBSSA-N 481.681 4.684 30 1 JJEF COc1cc([C@@H]2CC(=NOC(=O)c3cccc(O)c3)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O 95557805 DYCZVMZGOOZAKO-VXKWHMMOSA-N 492.528 4.542 30 1 JJEF COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(-c3cccnc3)c2)cc1 95578752 JPMUQPOVJUOFEY-UHFFFAOYSA-N 475.936 4.619 30 1 JJEF CC(C)(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1 96907019 SMFDOFUPBSGFQW-UHFFFAOYSA-N 474.533 4.978 30 1 JJEF C=CC[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C1=O 101010360 WSTAGFAPGFWRIL-RPWUZVMVSA-N 474.601 4.644 30 1 JJEF CCCCCCCCOc1cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2cc1Br 586922220 RQHWJEWNFAPKAE-UHFFFAOYSA-N 497.459 4.913 30 1 JJEF N#Cc1cc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)ccc1O 587187086 ARFGPDJQELHGBX-UHFFFAOYSA-N 458.421 4.627 30 1 JJEF CC(C)(C)OC(=O)n1ccc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587887775 AADUPMDQLIPCKT-UHFFFAOYSA-N 458.345 4.837 30 1 JJEF CC[C@H](CC[C@](C)(O)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@@]1(C)CCO)C(C)C 2356437313 OBSABYTWBXDSHQ-UZJMWEHLSA-N 478.714 4.652 30 1 JJEF Cc1ccc(S(=O)(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)c2ccc(Cl)cc2)cc1 64499109 IRRUOYGDOPWESJ-FYJGNVAPSA-N 457.891 4.960 30 1 JJEF C=CC/N=C1\N[C@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1 66102027 HTFDUDVSQDRDFH-OAQYLSRUSA-N 454.368 4.585 30 1 JJEF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CCc2c(ccc(F)c2F)C1 141031506 KQDPKNUNVTZZFR-SVBPBHIXSA-N 456.496 4.579 30 1 JJEF CCc1cc(CC)c(-c2nnc(CCOC)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150247231 UEZXSUSQBLZHGV-UHFFFAOYSA-N 471.605 4.677 30 1 JJEF COc1ccccc1NS(=O)(=O)c1ccc2nc(CSc3ccccc3C#N)[nH]c2c1 586965144 RNLJJWBJRPBVAG-UHFFFAOYSA-N 450.545 4.536 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(Br)C(=O)c3ccccc32)N1 587682682 NCCVLKPHIQBSER-APBUJDDRSA-N 451.133 4.841 30 1 JJEF COc1c(C(=O)O)c(OC)c2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889278 XIGTWYPKSPVDLX-UHFFFAOYSA-N 472.324 4.572 30 1 JJEF Cc1cccc([C@@]2(CC#N)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)n1 963003847 DRQVSNKTMWABNI-CUNXSJBXSA-N 484.943 4.834 30 1 JJEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(Br)cc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1772571038 WICQHAAKGNFJBS-FVARETIYSA-N 489.362 4.524 30 1 JJEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CC[C@@H]4CCCC[C@@H]4C3)cc2)nc1C 1857544103 ITORCMRDMUDPTA-OAVSMQMSSA-N 462.667 4.579 30 1 JJEF CC(C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)[C@]1(C)C=C(O)C(=O)C(C)(C)[C@H]1C[C@H]3O 2356395700 UHUNEDUYMMOJKF-JRGHORQVSA-N 486.693 4.809 30 1 JJEF CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCSCC2)C[C@@]2(C(=O)OC)CCCCC=C12 95567062 NEOJDLZPKDRKMQ-RLWLMLJZSA-N 478.699 4.778 30 3 JJEF N#Cc1c(O)nsc1Nc1cc(C(F)(F)F)cc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c1 28707476 ZRJYGICROOVFSU-UHFFFAOYSA-N 498.552 4.730 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1OC 82231156 PJXBDVWDRPAHML-WARCPMBTSA-N 483.561 4.643 30 1 JJEF 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[N-]=[N+]=Nc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)c4ccccc43)[C@@H](c3ccc(F)cc3)C2)cc1 1911574934 HJKJYVUPFJULOF-JOCHJYFZSA-N 468.448 4.675 30 1 JJEF CC(C)=CCN1C[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@]43C(=O)O)OC[C@H]1C 29216104 FVZMCSCBLUNDNZ-RWHREMIMSA-N 499.692 4.941 30 1 JJEF CC(C)Oc1cc(C(C)(C)C)ccc1C/N=C(\S)NCc1ccc(NS(C)(=O)=O)cc1 29412906 RVTFEAXXXDVAIY-UHFFFAOYSA-N 463.669 4.718 30 1 JJEF Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(NO)c1Br 45505967 FWWFUZQDLXGWQP-UHFFFAOYSA-N 450.300 4.888 30 1 JJEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@H]2c1ccccc1Br 66122870 KAKIJENSCRWOQY-FPOVZHCZSA-N 468.347 4.531 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1C(=O)NCc1ccccc1 587893934 KJJUSFHIIHANHB-UHFFFAOYSA-N 469.343 4.773 30 1 JJEF COc1ccc2cc([C@@H]3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)c(Cl)nc2c1 653721904 DGTWDVOUIQYVJV-HSZRJFAPSA-N 487.943 4.577 30 1 JJEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)CNCCc1ccc(F)cc1)C3 1772583893 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C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 95919187 HJPHZXZAAUNPTC-SMWAXNCCSA-N 472.666 4.707 30 1 JJEF biogenic,in-vitro CCc1cc(C)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nnc([C@@H]2CCOC2)[nH]1 150324551 RUUFZBFXSKMJLO-HSZRJFAPSA-N 469.589 4.738 30 1 JJEF CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1F 224555350 BMRAJBZDUVQGJR-HXUWFJFHSA-N 472.398 4.656 30 1 JJEF N#Cc1cc(Br)c2[nH]c(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)nc2c1 587170670 UCGXBIKLYJLGQU-UHFFFAOYSA-N 477.340 4.865 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CCC#N)nc1-c1ccccc1Br)O2 587377293 MEDWIOZVTUJGKE-HXUWFJFHSA-N 451.324 4.823 30 1 JJEF CC(=O)O[C@]1(c2ccc3c(O)nc(O)nc3n2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 587561047 KJGMYPISGGQIJC-OFUCCCDZSA-N 491.588 4.726 30 1 JJEF CC(C)(C)c1cc(N)n(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)n1 587882166 NQNKAPBWDWQABK-UHFFFAOYSA-N 455.389 4.769 30 1 JJEF 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CCn1cc([C@@]2(C(F)(F)C(F)(F)C(F)(F)F)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)n1 587423361 XOUBWFXRIIZEKS-PXAZEXFGSA-N 466.353 4.696 30 1 JJEF O=C(ON1C(=O)CCC1=O)c1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587516348 CGVIJMAWDINDJJ-SSEXGKCCSA-N 495.531 4.695 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3c(o2)C(=O)C(Br)=CC3=O)N1 587687286 YTLWXXGUFTYOBZ-RLBGWGEZSA-N 483.131 4.637 30 1 JJEF O=C(O)[C@@H](CC(=O)C1(S)CCN(Cc2ccccc2)CC1)Cc1ccc(Br)cc1 1772589279 DIZGQJDPEWZRPN-LJQANCHMSA-N 476.436 4.616 30 1 JJEF CNCC1(Oc2cc(CCC=CC(=O)CCc3ccc(O)c(OC)c3)ccc2O)CCCC1 2356370921 FGOJWYPKNHIIKC-UHFFFAOYSA-N 453.579 4.708 30 1 JJEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](C[C@@H]3C(=O)O[C@@H]4CC(C)=CCCC(C)=C[C@H](O)[C@H]34)CCC(C)=C[C@@H](O)[C@@H]12 2356495247 LBGWJDAAVFZTFT-SPAVCVIOSA-N 496.644 4.733 30 1 JJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)CC(C)=CC(=O)O)C(=O)C2=CO1 2356503567 MGDPMKWIAPGLCL-HWRSSNJWSA-N 474.937 4.701 30 1 JJEF CCOc1ccc([C@H]2C/C(=C3/C(=O)Oc4ccccc4C3=O)NN2c2ccccc2)cc1OC 100486947 DVYBCBZTVZJGMJ-VUSVCRIZSA-N 456.498 4.606 30 3 JJEF Cc1ccc(S(=O)(=O)N/N=C2\C=C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 40894014 NMTWOIHJEUFUHN-WWPDZBOWSA-N 454.636 4.729 30 1 JJEF N#CCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 82209641 WYXBGZAICSGXDQ-UIOOFZCWSA-N 475.589 4.689 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 587403884 MIMDHZCEXLZTEL-JWTPNHQVSA-N 493.644 4.537 30 1 JJEF Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883840 APAYCYDGOWGBSN-UHFFFAOYSA-N 495.362 4.963 30 1 JJEF C[C@]1(c2ccc(C#N)cc2OCCC(F)(F)F)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962699392 OCNBWOMDCVMEPX-FXAWDEMLSA-N 490.375 4.910 30 1 JJEF COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C(F)(F)F)cc12 1857619219 SBJYGLWYBXZUAW-IBGZPJMESA-N 457.387 4.584 30 1 JJEF CO[C@H]1O[C@@H]([C@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@@]2(C)O[C@@]12C 2356459363 JLPRPCIHUJESQL-MQFSIOGNSA-N 470.650 4.971 30 1 JJEF C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(/C(O)=N/C3CCCCCC3)c(=O)c2c1 6296450 BXIMYTVCPBZZPO-UHFFFAOYSA-N 479.602 4.937 30 1 JJEF C=CC(C)(C)c1cc2cc(OC)c3c(c2oc1=O)O[C@H](c1cc(OC)c(O)c(OC)c1)[C@@H](C)O3 13370113 BANDPCULXDZVGU-ASSNKEHSSA-N 468.502 4.889 30 1 JJEF biogenic N#Cc1ncc2nc1OCCCCCOc1cc(OCc3cccnc3)c(Cl)cc1NC(=O)N2 14958230 CTXDRLDRBGDZCA-UHFFFAOYSA-N 480.912 4.561 30 1 JJEF Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2cccc3ccccc23)C(=O)O)cc1 26492925 PECKPZOVWLMFRH-JTHBVZDNSA-N 453.629 4.740 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cc(OC)ccc1OC 82231034 PCPFQFIYJYFODA-ORKHOGOUSA-N 483.561 4.643 30 1 JJEF CC(/C=C/C=C/CO)=C\[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C#CC(=O)O1 103241759 UIKYNCBNDFRZHQ-PJIAANQISA-N 483.630 4.646 30 1 JJEF C=CCNc1nc(N)c([C@@]2(c3ccc(C)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587851256 HZMZBIRYYQKFCY-FATZIPQQSA-N 487.442 5.359 30 1 JJEF CCCOc1cc2oc(C(=O)O)cc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886863 RUFXEIXAKWBIFA-UHFFFAOYSA-N 460.313 4.937 30 1 JJEF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(C2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189644 LVVRGZZGGMHDKN-BJTUFNSYSA-N 450.604 4.719 30 1 JJEF CO[C@@H]1c2cc3c(cc2[C@H]2[C@H](Cc4ccccc4)NC(=O)[C@@]1(C)[C@@H]2C)C(C(C)=O)=C(O)[C@@H](C)C3 2356853618 RHXNYQWMXHLUMG-ODYKBLEHSA-N 459.586 4.905 30 1 JJEF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(NCCc3cccc(F)c3)nc2-c2ccc(C#N)cc2)C1 82159751 XCVQPBZWEDSSPC-RTBURBONSA-N 457.553 4.927 30 1 JJEF CCOC(=O)c1cc2cc([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)CCC4)cc([C@@H](C)CC)c2oc1=O 95594240 OPFCVIVQYODMDE-PSLXWICFSA-N 493.556 4.624 30 1 JJEF N#Cc1cc(-c2ccoc2)c2ccc(COc3cccc([C@]4(O)C[C@@H]5CO[C@@H](C4)O5)n3)cc2c1 100035007 PMSCUEMREYJDHK-ZFWHIUCFSA-N 454.482 4.668 30 1 JJEF C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 100524782 CSYZZFNWCDOVIM-PPQYXGRNSA-N 484.616 4.996 30 1 JJEF in-man COc1cc(OC)cc(N(CC#Cc2ccccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 139409112 JRDGKLCLEFCXSH-UHFFFAOYSA-N 476.540 4.632 30 1 JJEF CC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(=O)c3ccccc3)C(=O)/C(C)=C\[C@H]3[C@H](C/C=C(/C)[C@H](O)[C@H]12)C3(C)C 169307802 MZSLFIHMXSUKAF-ASKRLZALSA-N 480.601 4.668 30 1 JJEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(F)ccc3F)c(C#N)c2c1 587619470 FXJOMUHJMUMSPJ-UHFFFAOYSA-N 484.440 4.702 30 1 JJEF C=CCNc1nc(N)c([C@]2(c3ccc(C)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587853860 SBQQCNOBRJSLLH-QKFKETGDSA-N 487.442 5.359 30 1 JJEF O=NCc1ccc(OCc2ccccc2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587889956 HSQNQTROEODRGX-UHFFFAOYSA-N 468.340 4.944 30 1 JJEF Cn1cccc1CN1CCc2sccc2[C@]1(CC#N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 962371942 IBKFVUGONPVNJC-MHZLTWQESA-N 473.451 4.601 30 1 JJEF CC(C)(C)OC(=O)n1cc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2cc(C#N)ccc21 963216979 AUHRGCOSDVMEPE-VWNXMTODSA-N 468.513 4.533 30 1 JJEF CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)N[C@@H](C)CO 1772583550 VQPYFBQFNMOOMH-QFIPXVFZSA-N 466.666 4.936 30 1 JJEF C=C1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1CC(C)=CCC[C@](C)(OC(=O)CCC)[C@H]2O1 2356588778 GSURVJLXIJFBFS-CSJRNCKISA-N 490.637 4.924 30 1 JJEF CCN(CC)C(=O)O/N=C1/C(c2c(O)n(C)c3c(Br)cccc23)=Nc2ccccc21 40762803 WWCSXPCAXDSWBH-XIEYBQDHSA-N 469.339 4.963 30 1 JJEF CCCCCCCCCCCC(=O)N[C@@H](CCCCCC)CO[P@@](=O)(O)OC[C@@H](N)C(=O)O 58543445 LLWUXQPIUUIRLI-LEWJYISDSA-N 494.610 4.908 30 1 JJEF C[C@]12CC[C@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2 72133454 FMINZTNMQYSSFY-OHURZHNUSA-N 450.667 4.986 30 1 JJEF C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](OC)[C@]23C(=C[C@H](OC(C)=O)C[C@H]12)[C@@H](OCC)O[C@@H]3OC(C)=O 96914963 TWFKTSOJWWQSLG-XWOLWVNESA-N 476.610 4.716 30 1 JJEF Cc1noc(C)c1CO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101481736 NNNHODMAPCGFCH-ZCJIWWCPSA-N 454.567 4.718 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccc(C#N)cc2)N1 587704703 JMUXTNBGAMIUSM-WLRWDXFRSA-N 455.249 4.759 30 1 JJEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1S(=O)(=O)Nc1ccccc1C(=O)O 587919276 JZDOOATZENQDMS-UHFFFAOYSA-N 485.945 4.646 30 1 JJEF C=C(C(OC)OC)[C@@H]1C[C@]2(C)C(=CC1=O)[C@H](OC(=O)C(C)=C[C@@H](C)CCCC)CC[C@H]2C(=O)O 2356328457 VEUYHTJQTVNYEG-PNIWKMSPSA-N 476.610 4.862 30 1 JJEF COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc[n+]([O-])cc4)ccc23)cc(OC)c1OC 28330620 OQJHEVGFHYUCGS-SNAWJCMRSA-N 454.486 4.680 30 1 JJEF C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4cc(O)ccc43)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C 31501108 YAXAQXBFDAJGGS-OOPXJOFBSA-N 482.628 4.579 30 1 JJEF N#Cc1ccc(-c2nc(N3CCCC3)ncc2C(=O)NCc2ccccc2C(F)(F)F)cc1 82154421 IJCMZDAQBFHFLC-UHFFFAOYSA-N 451.452 4.564 30 1 JJEF O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1)NO 84670579 KTWPQASCVGONHE-UHFFFAOYSA-N 487.862 4.711 30 1 JJEF CCCC(=O)N1CC(=O)/C(=C(\CCCCc2ccccc2)NC2CC(C)(C)N(C)C(C)(C)C2)C1=O 169310888 HXSXVEXLSIHUBH-RWEWTDSWSA-N 481.681 4.633 30 1 JJEF O=C(c1c(Cc2cc(F)c(F)cc2F)[nH]c2cccc(F)c12)N1CCn2c(nnc2C(F)(F)F)C1 587633913 OKGQFCLFYPNWLO-UHFFFAOYSA-N 497.374 4.581 30 1 JJEF CC(C)(C)OC(=O)N1CCc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1 587884990 WQHALTFKQOEZGO-UHFFFAOYSA-N 473.400 4.997 30 1 JJEF O=C(NC(=NCc1ccccc1)Nc1ccc(I)cc1)c1ccccc1 1857547325 GBAPKAWTSWFWLG-UHFFFAOYSA-N 455.299 4.689 30 1 JJEF O=C(CCCCCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO 1911574219 QJAVVKUFLLJMRG-UHFFFAOYSA-N 458.002 4.929 30 1 JJEF C[C@H](CC(=O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]43C)[C@]2(C)CC1=O 2356335995 GHJSMGTZWLBPHU-VESIDHAHSA-N 484.677 4.987 30 1 JJEF CC(Cl)(Cl)[C@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1 28866289 ZHQVGMHYYBSAEE-OAHLLOKOSA-N 493.704 4.542 30 1 JJEF CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)[C@H]1C(=O)O[C@@H]2CCCCC[C@@H]2C1=O 36140142 XQOMOXZAOWUICI-CJRSTVEYSA-N 480.586 4.544 30 1 JJEF Cc1ccc(C#N)c(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c1 36242340 JEPFLJRQSBXCNS-UKQZOPQCSA-N 450.535 4.961 30 1 JJEF O=C(C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1C1CCCCC1)c1ccc(CO)cc1 113725850 SVOUFIADKRHQDI-DEOSSOPVSA-N 458.514 4.824 30 1 JJEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C(=O)O)C(C)C 139379759 FRDLOFYYRQGQSK-QQRWSKPOSA-N 462.671 4.641 30 1 JJEF Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)nc4)c3)cc(C(F)(F)F)c2)cn1 140102822 PJGIZSKNZNTQMF-UHFFFAOYSA-N 476.462 4.532 30 1 JJEF CC1=C2C[C@@](C)(CO)C[C@@]23O[C@@H]2O[C@@]4(C)C5=C(CC[C@](C3=O)([C@@H]52)C12CC2)C(=O)C1=CC(C)(C)C[C@H]14 238755268 AHANYUXVBOKBMV-LFDOLBRGSA-N 476.613 4.590 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C=Cc1cc(Br)ccc12 587688067 WEDUTLNKJMEJRU-OVWNDWIMSA-N 451.133 4.724 30 1 JJEF COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1O 40420951 VCDVPZVCJBRQTM-WBYAUDGUSA-N 460.511 4.903 30 1 JJEF C=CCN(c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl 40955248 NPQCUKWVPMFTSZ-SFHVURJKSA-N 497.322 4.627 30 1 JJEF CC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CC[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)CC1 101661624 HXUGFWPUKFLHGG-GJEIOODLSA-N 459.627 4.788 30 1 JJEF C=CCOC(=O)N[C@@H](/C(C(=O)OC)=C(/C)NCc1ccccc1)c1cccc(C(F)(F)F)c1 102846803 SMASKHZQNNRZEV-ICFXLVBESA-N 462.468 4.896 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cc(F)c2ncnc(OS(=O)(=O)c3ccc(C)cc3)c2c1 587917580 MEXHMMNLJSAITF-UHFFFAOYSA-N 482.920 4.907 30 1 JJEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC[C@H](C)OC(C)=O)[C@H]2C 2356830353 JHCPVFZPASTLDV-SXUHIABDSA-N 472.622 4.877 30 1 JJEF N#Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@@H]34)cc2)c1 95873530 XRJSHLDXEUGHSI-HZFUHODCSA-N 484.575 4.821 30 1 JJEF Cc1ncc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(N2CCCC2)nc1 150197793 JLUQRVNDIUXTLW-UHFFFAOYSA-N 494.599 4.529 30 1 JJEF O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1)NO 169311361 JOYWRZBYCWWAMB-IXDOJHRFSA-N 489.959 4.760 30 1 JJEF C[C@H]1C[C@H]1[C@H](C)C[C@H](O)[C@@]1([C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)CO1 2356453420 YCRWRXLGZMMTJD-HPEVZJHHSA-N 458.683 4.997 30 1 JJEF CCN1CCC[C@@H]1C/N=C(\O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cn(C)c2ccccc12 9560988 IOLGKQCRLKKCHQ-LNYUQPRGSA-N 488.632 4.546 30 1 JJEF C=C(C)[C@H](/C=C/C(C)(C)O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O 14813234 OUUMDNLSQJEMRV-GUAWHXRTSA-N 454.519 4.580 30 1 JJEF Cc1cc(Br)c(Oc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1 26294746 RQDRINOZMJPFLY-UHFFFAOYSA-N 476.132 4.695 30 1 JJEF COC(=O)c1cccc(C2(C#N)CCC(CNc3ncccc3NC(=O)CC(F)(F)F)CC2)c1 28818997 IOLUJZGVPDEYNM-UHFFFAOYSA-N 474.483 4.823 30 1 JJEF COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc(C(=O)OC)cc2)cc1 95576836 AUSVBYARVYTAQJ-DEOSSOPVSA-N 459.542 4.917 30 1 JJEF C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cccc(Cl)c2OC)(c2ccccc2)CC1 100941990 OMVZWNFXQRGZRL-FEHRVWHQSA-N 456.970 4.871 30 1 JJEF CCOC(=O)c1c(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)sc2c1CCCC2 169688663 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C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=C[C@H](CC)OC(=O)C=CCCC)CC[C@@H]2[C@@H](O)[C@H]1O 2356610293 XTHWIOVPLRZOBP-QGMJLFIQSA-N 462.627 4.503 30 1 JJEF C[C@@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CC3CC3)C=C2C1=O 13687456 NKPJQYFUEILXQK-SSEXGKCCSA-N 478.548 4.522 30 3 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 13783757 ROWFSYNHZPRCKO-HSALWYBMSA-N 484.589 4.785 30 1 JJEF CC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O 24042774 MHNMEERHZSPWFL-NSOVKSMOSA-N 471.605 4.596 30 1 JJEF in-vitro O=C(O)C[C@@H](O)C[P@](=O)(O)C#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1C1CC1 26671833 RCPMIEMBQXGTHK-OAQYLSRUSA-N 479.444 4.847 30 1 JJEF Cc1c(OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12 28568048 PFHWNJLAEABVAZ-UHFFFAOYSA-N 469.545 4.761 30 1 JJEF CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(C#CCOc5ccccc5)s4)n[nH]c2-3)CC1 28641227 WYZQHQXTFISUNC-UHFFFAOYSA-N 480.637 4.887 30 1 JJEF 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JSABJBHHRNWIDQ-UHFFFAOYSA-N 463.317 4.522 30 1 JJEF C=C1[C@H]2[C@H](O)[C@@H]3[C@@H](CC(C)=O)CC(C)=C([C@@H](OC(C)=O)C[C@@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356373498 BGEUBIZVUSENFT-PDEHVFQDSA-N 460.611 4.545 30 1 JJEF CC(=O)/C(=N/Nc1ccc2c(=O)cc(-c3ccccc3)oc2c1)N1CCN(c2ccccc2F)CC1 102988838 OBTGZNALNXFJJQ-PNOGMODKSA-N 484.531 4.736 30 1 JJEF CC[C@H](C)C(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(O)c(C(=O)[C@H](C)CC)c2O)C1=O 103568112 HQVWMGKZNGHGNX-NEPJUHHUSA-N 474.550 4.731 30 1 JJEF biogenic,in-vitro N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5cc6ccccc6s5)cc4s3)o2)CC1 149908161 QZTJAMVYRXZOON-UHFFFAOYSA-N 471.567 4.867 30 1 JJEF C[C@@H]1C(=O)C[C@@H](C(C)(C)O)O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]12 255231451 MBYLRWSUZLFUTO-FOIKMOLZSA-N 498.660 4.745 30 1 JJEF C=C[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@@H](OC(C)=O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 257452014 JCILQOUJIWFVQN-RYQPDYDKSA-N 490.681 4.615 30 1 JJEF 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495.616 4.826 30 1 JJEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(N(C(C)=O)C2CC2)=C(Cl)C(=O)c2ccccc21 587460950 LFVZFWPCQRJEQH-AREMUKBSSA-N 465.933 4.863 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(C#N)cn2C)(C(Cl)(Cl)Cl)N1 587677435 AIAIKLGOPKRFBY-XXFAHNHDSA-N 465.581 4.946 30 1 JJEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1[C@@H](C=O)c1cnc2ccccc2n1 961746378 DCUTVIUNKAFMQE-NBGIEHNGSA-N 458.562 4.805 30 1 JJEF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21C(Cl)=C(NCCc2ccccc2)C(=O)c2ccccc21 963583106 QZHGIDSOLGMZFL-LDLUVENISA-N 489.015 4.961 30 1 JJEF COc1ccc2c(c1OC)[C@@](CC#N)(c1cc(C)oc1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807647 KYSZAPFPOVNNLW-GDLZYMKVSA-N 497.551 4.820 30 1 JJEF C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356393404 JLRAYHCAOGVUDU-NQIKCPIYSA-N 488.709 4.859 30 1 JJEF CCOC(=O)[C@]1(O)C[C@]2(C)C(=C[C@H](O)[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)C=CCC(C)C)CC[C@H]32)C1=O 2356550526 WLOSXWARCGDQKV-HUWXPZPOSA-N 472.666 4.858 30 1 JJEF 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478.480 4.676 30 1 JJEF COC[C@H]1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 255261496 QSAFWOIVMCIKKR-IKSMAZKLSA-N 468.634 4.894 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(CN3CCCC3)c(C#N)c3ccccn23)N1 587765292 CAVPFSIINKJSKT-WNSKOXEYSA-N 467.386 4.932 30 1 JJEF COC(=O)/C=C/c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1OC(F)(F)F 587891719 MEWJNMXXGBCSHQ-MDZDMXLPSA-N 486.273 4.789 30 1 JJEF CC1(C)[C@H]2C[C@@H]3OB([C@@H]4CCCN4C(=O)c4cccc5c4C(=O)N(Cc4ccccc4)C5)O[C@]3(C)[C@@H]1C2 1857603052 APHGNHQPDNKIMX-VUHXKOJWSA-N 498.432 4.715 30 1 JJEF C=C1CC[C@H]([C@H](C)COC(=O)CCC)[C@@H]2[C@@H]1C(=O)C[C@](C)(O)[C@H]1CC[C@](C)(OC(=O)CCC)[C@H]2O1 2356418523 LIXSNWGTIRAGBM-QHRXMDJNSA-N 492.653 4.538 30 1 JJEF COC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](c4ccc(=O)oc4)C[C@@H]4O[C@]432)C1 2356542447 RBTMBRKPCGKZOF-XEOZPURYSA-N 498.616 4.762 30 1 JJEF CCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C 34801741 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4.861 30 1 JJEF N#Cc1nc(-c2ccc(OCCC3CCNCC3)c(C(F)(F)F)c2)c2ccn(C[C@H]3CCOC3)c2n1 1772635063 NBKBYLWQEXRZJJ-GOSISDBHSA-N 499.537 4.794 30 1 JJEF CO[C@@H]1C(=NO)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356517901 XZPCNXORIOQSOG-DSSGHVNRSA-N 466.497 4.596 30 1 JJEF C[C@@H]1CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@@H]6C(C)(C)[C@H](O)[C@H](O)C[C@]6(C)[C@@H]5[C@@H]5O[C@@H]5[C@@]4(OC2=O)[C@@H]3[C@@H]1C 2356771530 ZRTLVHNGPKTLOE-KQHQQWBISA-N 486.693 4.722 30 1 JJEF Cc1ccc(OC[C@@H](O)CN2CCN(C#CCN3c4ccccc4Sc4ccccc43)CC2)cc1 40892720 ITOPDLOKSNIRNN-DEOSSOPVSA-N 485.653 4.616 30 1 JJEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 103995303 QBBBPTKMJLERME-OFTFWOBKSA-N 461.514 4.807 30 1 JJEF CC1=C2O[C@]3(O)C=C2[C@@H](C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C 169721923 OPRMEAXDCSIVJB-VJXYHEGPSA-N 486.649 4.503 30 1 JJEF C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@@H](OC(C)=O)C[C@H]3[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]23CC[C@H]1C 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453.586 4.610 30 1 JJEF O=C(c1n[nH]c2c1CCN(CC(F)(F)F)C2)N1CCC(c2cc(F)cc(F)c2C(F)(F)F)CC1 1772637590 KCXAZAZQUSVGRE-UHFFFAOYSA-N 496.402 4.647 30 1 JJEF C=C1[C@H]2[C@H](O)C[C@]3(C)[C@H](CC=C4[C@@H]5[C@](C(=O)OC)(CC[C@H](C)[C@]5(C)O)CC[C@]43C)[C@]2(C)CC[C@H]1O 2356430562 VWJSNOPYPVUARG-OTPDGOCZSA-N 486.693 4.794 30 1 JJEF CN/C(=N\S(=O)(=O)c1ccccc1Cl)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 13559245 YHEFFMMBNKEYRJ-LJQANCHMSA-N 487.412 4.761 30 1 JJEF COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(C#Cc5ccccc5)cc4)[C@H]3C2)cc1 95873293 OJOYTIQMDFICSJ-OCBJUFRSSA-N 495.623 4.552 30 1 JJEF C[C@]12C[C@H](OC1=O)[C@@]1(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]1C2 100256140 NZAZEJAWWUVNNZ-VAPXRYHMSA-N 484.677 4.836 30 1 JJEF endogenous,in-man CSc1ccc(CC(=O)N[C@@H](N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1 101632103 HFCMVXMNUZWGLN-QHCPKHFHSA-N 460.607 4.526 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc(-c2ccc(C(=O)O)cc2)c1 587882549 FLJPHQMMNRBQMM-UHFFFAOYSA-N 454.309 4.775 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)cc(F)c(F)c1[N+](=O)[O-] 587893440 TYYRNPIHORRXEA-UHFFFAOYSA-N 478.076 4.653 30 1 JJEF C[C@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(Cl)c(-c2cc(Cl)ccc2C#N)cc1=O 1857627749 MYLKJUSMRUADNT-GFCCVEGCSA-N 456.285 4.592 30 1 JJEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C(=O)O)C(C)C 2356663110 TXKXVNUAAALKHU-IPSQNKFRSA-N 460.655 4.561 30 1 JJEF COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)C(Sc3nncn3C)=C(O)O2)cc1Cl 38147923 GCXCWRFPXMMGIU-QFIPXVFZSA-N 463.987 4.848 30 1 JJEF CCC#CCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc(OCCCCCC)cc2)n1 82073329 AOVALIABTVUSAZ-QHCPKHFHSA-N 452.551 4.862 30 1 JJEF CCOC(=O)CC/C(C(=O)/C=C/c1ccc(OC)c(OC)c1)=C(O)\C=C\c1ccc(O)c(OC)c1 101051918 BZPLMAHIAVJBIZ-GPYBEYRKSA-N 482.529 4.869 30 1 JJEF Cc1cccc(NC(=O)CN2CCC(Nc3nccc(Oc4c(C)cc(C#N)cc4C)n3)CC2)c1 299851595 HABUUDHVJGWPHP-UHFFFAOYSA-N 470.577 4.581 30 1 JJEF CCOC(=O)[C@]1([C@H](C#N)c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587705634 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MKBAVTBADROAFL-UHFFFAOYSA-N 455.481 4.912 30 1 JJEF CCCCc1[o+]c(CCc2ccc(O)c(OC[C@H](NC)[C+]3C=C(C(C)C)C=N3)c2)c[c-]1CO 85624391 YAMXRVGYRWIDIH-DEOSSOPVSA-O 453.603 4.771 30 1 JJEF biogenic,in-vitro CCCCCC[C@@H]1CC#C[C@@H](c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)[C@@H](O)C1=O 85631600 KMAXAXAAOSGBFU-XZFDQLJLSA-N 462.586 4.958 30 1 JJEF biogenic,in-vitro CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1NCc1ccccc1 587885890 WIJYMMSYMDRQEC-UHFFFAOYSA-N 496.394 4.888 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NC(=O)OCC(F)(F)F)c1 587892222 BWVUKDXTAPKZBU-UHFFFAOYSA-N 459.251 4.815 30 1 JJEF COc1cc(OC(F)F)c(Cl)c2c1C(=O)[C@@]1(O2)C(OCc2ccccc2)=CC(=O)C[C@H]1C 653916012 SDUIWSJBUCNSPA-SPSFWMDKSA-N 464.848 4.974 30 1 JJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccccc1OCCN1CCOCC1 963190322 FRWYCTYCJYJNSM-PXJZQJOASA-N 453.586 4.610 30 1 JJEF C[C@@H](CS(=O)(=O)c1cccc(OC(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857607867 QFLQBGRXKKIYCJ-NSHDSACASA-N 480.386 4.524 30 1 JJEF C=C1[C@H](OC(=O)C=C(C)CC)[C@@H](OC(=O)[C@H](C)CC)[C@@H](C(C)C)[C@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12 2356405622 ZAHNEGFDQRIZHX-UEPIBZGLSA-N 490.637 4.827 30 1 JJEF C=CC(C)(C)OC(C)(C)[C@@H]1COc2ccc(C=C[C@H](OC)[C@H](C)C(=COC)C(=O)OC)cc2O1 2356434102 FEXWXCMGNYKWHN-ZHRMCQFGSA-N 474.594 4.954 30 1 JJEF CCCCCCC[C@@H](CCC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N)Cc1ccc(O)cc1 2356625877 CXJBNYMHXIPXJH-SQJMNOBHSA-N 496.676 4.592 30 1 JJEF C=NC(=O)CCc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12 27564468 YXDMRYXBSBXFML-UHFFFAOYSA-N 476.558 4.672 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(CCO)cc1 95584719 HVDHMJTUZXMCLJ-UHFFFAOYSA-N 495.557 4.949 30 1 JJEF C[C@H]([C@H]1OC(C)(C)CC1=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 255233374 MFLNMHBYPZIPAL-QBRQIQCESA-N 498.660 4.745 30 1 JJEF C/C(C[C@@H]1OC(C)(C)[C@H]2CC[C@](C)(O)[C@@H]12)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@](C)(CO)[C@@H](O)CC[C@]21C 255262730 RNKOANXPCUJIPI-YOTYLZLPSA-N 488.709 4.813 30 1 JJEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@H]1O[C@]1(C)CCC(=O)C(C)(C)CC=C(C)C2=O 2356424304 NEEHELCLXLVTMR-VTDKGABPSA-N 496.600 4.622 30 1 JJEF CC(C)C[C@H](Nc1nc(-c2cccc(NC(=O)Oc3ccccc3)c2)cs1)C(=O)NCC#N 82065646 SYFIYMRLHFCHMN-FQEVSTJZSA-N 463.563 4.887 30 1 JJEF COc1ccc(-c2noc([C@@H]3C=C4C=CC=C[C@H]4O/C3=N\c3ccc(NC(C)=O)cc3)n2)cc1 95798564 ORONDUVYRHSLOG-QUXBKYTCSA-N 454.486 4.969 30 1 JJEF CCCCC(=O)O[C@]1(C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](CSC)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118930085 ZXEZNSBAPZEXLR-UZVMXZOYSA-N 492.678 4.635 30 1 JJEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](CC[C@](C)(O)[C@@H]24)[C@@H](C)CO[C@@]3(C)[C@H](OC(=O)CCCCCCC)CC1=O 139552465 SMLRQHKKHJYGQF-KEAHHYKASA-N 476.654 4.764 30 1 JJEF COCCNc1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12 147144988 INYPLABHSCEPJW-HNNXBMFYSA-N 457.513 4.516 30 1 JJEF CCn1c(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc2ccc(C#N)cc21 167963753 FYPMNFWMTHLVEL-UHFFFAOYSA-N 491.595 4.703 30 1 JJEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)Cc2ccco2)[C@@]13C(=O)O 169373150 ZZXXIBWXPIMIJQ-NXMBNBKASA-N 454.563 4.680 30 1 JJEF CC[C@@H](C)n1ncc(I)c1-c1nc2c(Br)cc(C#N)cc2[nH]1 587180252 FXZYAVPLPBXBTB-MRVPVSSYSA-N 470.112 4.636 30 1 JJEF 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)c1[nH]c2cccc(F)c2c1O 587634310 UZZAZWBYFMSPEX-OLBBBIGOSA-N 483.555 4.817 30 1 JJEF O=Cc1ccc(-c2ccc([N+](=O)[O-])cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587880199 SWIDHEITVAXXNM-UHFFFAOYSA-N 457.269 4.685 30 1 JJEF CCCCNc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587892683 CASPHRMIOYHDBX-UHFFFAOYSA-N 452.313 4.963 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cnc(OC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c(OC)c1 587909023 INHUMXVKTAXHPR-GOSISDBHSA-N 472.969 4.788 30 1 JJEF C[C@@H]1CN([C@@H]2CCc3c(NC(=O)c4cccc(C#N)c4)cccc32)CCN1C(=O)C1CCCC1 1857553355 NPKUAZHOMWGDIF-NIYFSFCBSA-N 456.590 4.521 30 1 JJEF COc1ccc(/C=C/C=C2\SC(=NC3=NN(C(C)=O)[C@@](C)(c4ccccc4)S3)NC2=O)cc1 1857768799 GGPRILSFJGQRPO-QDISYMIWSA-N 478.599 4.551 30 1 JJEF C[C@H]1CN([C@@H](c2ccc(F)cc2)c2ccccc2F)[C@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12 1911584414 QBLJMEHOKNLCLR-IGKOOGGESA-N 499.565 4.772 30 1 JJEF Cc1cccc(C#N)c1OC(C)(C)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 13740485 QIRFHKDNAAHHQN-GYOFCRFXSA-N 450.535 4.961 30 1 JJEF CN1CCN(Cc2ccc3c(c2)Cc2c(-c4cccc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 28641405 MZHZFSXWTYKTDH-UHFFFAOYSA-N 474.608 4.826 30 1 JJEF CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O 29038526 SPKWKCKXVBTLTB-UAOJZALGSA-N 469.525 4.741 30 1 JJEF Cc1ccc2oc(=O)c(C[C@H](CCCc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1 34853100 RSUMJYYMCXRSNU-QHCPKHFHSA-N 492.616 4.653 30 1 JJEF C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(Cl)cnc3n2C2CCC2)nc1)C(F)(F)F 114162000 AZCIKYWVXRNSHW-NSHDSACASA-N 483.903 4.577 30 1 JJEF C=C(C)[C@H](CCC(C)(C)O)Cc1c(OC)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O 238767495 FWELYTXSUXILOC-CMJOXMDJSA-N 456.535 4.804 30 1 JJEF C=C(CCC=C(C)C)[C@H](O)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 473135642 QOCMJNYAMYAFJX-KNQAVFIVSA-N 454.519 4.725 30 1 JJEF COc1ccc(COc2ccc(Cn3c(=N)[nH]c4cc(C#CC5CCCCC5)cnc43)cc2OC)cn1 473159057 DVMWXWKCFHCXKK-UHFFFAOYSA-N 497.599 4.815 30 1 JJEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587351066 FXRXXIKKJSBEOA-PCGJDWNTSA-N 466.505 4.717 30 1 JJEF COc1cc2c3c(c1)O[C@]1(CC[C@H]4[C@@H]5C[C@]6(CO6)C6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587451313 HEBIVHYGQORODX-PBUGNDBPSA-N 472.581 4.868 30 1 JJEF CCNC(=O)c1cc(C#N)ccc1[C@@H]1C(C(C)=O)=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772587130 QZADOCALNOEOGG-JOCHJYFZSA-N 484.478 4.803 30 1 JJEF C=CCNc1nc(NCC=C)nc(N2CCC(N(C)CC(c3ccccc3)c3ccccc3)CC2)n1 13650732 JITLJVSXNQMZIW-UHFFFAOYSA-N 483.664 4.800 30 1 JJEF O=C(Nc1ccccc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO 95873488 BNRMNWOQADUHFD-ULNSLHSMSA-N 465.597 4.543 30 1 JJEF O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCC4)cc3)ncnc2s1)NO 299819945 CGOZNYVUQNCAIG-UHFFFAOYSA-N 482.610 4.820 30 1 JJEF CCOC(=O)[C@]1([C@H](C#N)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543615 CIACWPHBLBNWOP-DHTSOJEISA-N 463.873 4.616 30 1 JJEF N#Cc1ccc([C@@]2(c3ccncc3Cl)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962703324 IFAFFYSVODVORQ-IRLDBZIGSA-N 475.829 4.655 30 1 JJEF COC(=O)C[C@]1(c2cncc(Br)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963186104 GFZKLWASBKLFSO-ZCYQVOJMSA-N 476.374 4.774 30 1 JJEF CCCNC(=O)c1cc2c(c(-c3cccc(-c4ccc(C#N)cc4)c3)n1)[C@@H](CCO)N(C(=O)CC)C2 95602699 ACYCABRIFJSVGN-RUZDIDTESA-N 482.584 4.603 30 3 JJEF Cc1ccc(/C=N\N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 8667145 QGMUJAJUHIUGKH-WCEBZYJUSA-N 459.553 4.599 30 1 JJEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(CN4CCNCC4)n3)c2)c1 22945330 GGQXMEFMGFPZJK-RUZDIDTESA-N 487.673 4.652 30 1 JJEF C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@H](O)C1)O2 27655862 ZKIKAHJTOCTYNQ-LUDXFHRFSA-N 498.660 4.894 30 1 JJEF C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C\C(=N/OCc2ccccc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 169298893 SOTKCMFUVJQYGH-NQIGARFJSA-N 469.921 4.695 30 1 JJEF O=C(O)/C(Cc1ccc(O)c([N+](=O)[O-])c1)=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 299837132 JDAOIIJMBZQUIF-XKZIYDEJSA-N 467.290 4.826 30 1 JJEF N#CC[C@@]1(c2cccc(I)c2)NC2(CC2)Cc2ccc(Br)cc21 961616635 SCUXBEZFJAHTOS-IBGZPJMESA-N 479.159 4.889 30 1 JJEF COc1cc2c(cc1OC)[C@@](C)(C(=NNc1cccc(C(F)(F)F)c1)C(C)=O)N(C)[C@@H](C)C2 962640428 QSCAUNIBOLAJLI-PSLXWICFSA-N 463.500 4.871 30 1 JJEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCOC)cc4)nn3c2)cc1 1772607374 GMLOQFPUTGGMQW-QHCPKHFHSA-N 485.540 4.582 30 1 JJEF COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]21C 2356407332 BDQKZZPCFZMXOD-GAEHMECBSA-N 478.585 4.787 30 1 JJEF N#Cc1ccc2c(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)nc2c1 13440368 YLOUXWDWVIVUCW-UHFFFAOYSA-N 463.490 4.574 30 1 JJEF C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC1CCCCC1)CC(=O)NO)C(C)(C)C)c1ccccc1 27649231 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CCCOC(=O)[C@@]1(OC(=O)CCC)[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 253703265 NZSBJAINKIQSMM-QRYJHQCMSA-N 490.612 4.639 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Cl)=C(Cl)C(=O)c1c(O)ccc(O)c12 587708563 YXSDSHJJSOAXTN-ZDVLTJLQSA-N 473.125 4.663 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(NCc2ccccc2)c([N+](=O)[O-])c1 587887509 PUHYZJKVAUXPHR-UHFFFAOYSA-N 469.328 4.619 30 1 JJEF CC1(C)CC(=O)/C(=C/Nc2ccc(OC(F)(F)F)cc2)[C@]2(C1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962916424 DOSOOJBTYLOTAM-QJZFUSCHSA-N 492.469 4.904 30 1 JJEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3cccc(Br)c3)cc1)C2 1772594325 VNHHOROPXPPNCP-VXLYETTFSA-N 451.340 4.625 30 1 JJEF O=C(NO)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 1857539044 KPFLRZGRVTYVNE-XWMJNEFFSA-N 458.480 4.650 30 1 JJEF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COc4ccc(OC)cc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356321304 FTLOTRIMKTXKJJ-OZDDXZPLSA-N 496.673 4.511 30 1 JJEF 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CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1C(=O)NC1CC1 1772608321 GZVGIKMVTONQQY-QHCPKHFHSA-N 494.473 4.699 30 1 JJEF CC(=O)O[C@]1(C(=O)COC(=O)c2ccco2)C[C@@H]2CC[C@H]3[C@H](CC[C@@]4(C)CC(=O)C=C[C@@H]34)[C@@]2(C)C1 1857591878 AQAJRIFORUJTLQ-AHXIJNAZSA-N 482.573 4.695 30 1 JJEF COCCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCCOC 13813002 NVHCPPNJEXAXNA-UHFFFAOYSA-N 472.339 4.663 30 1 JJEF OCc1nc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cs1 34799986 YKQCCMOWWKAYOX-UHFFFAOYSA-N 466.925 4.940 30 1 JJEF C=C[C@@]1(C)CC2=C(C(=O)[C@@H]1C(=C)C)[C@]1(C)C(=O)[C@@](C)([C@@H]3C[C@H]4[C@@](C)(CCC[C@@]4(C)O)CC3=O)O[C@@H]1O2 169658537 UOWAHBYWKUMHKO-VEXLJHBVSA-N 496.644 4.855 30 1 JJEF Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc2[nH]cnc2c(N2CCOC[C@H]2C)n1 220741098 ATAYJURVWAXKBD-GOSISDBHSA-N 495.587 4.607 30 1 JJEF COc1ccc(/C=C2\COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OCc1ccccc1 473125725 RSJSJMLUSOYUEW-XDHOZWIPSA-N 462.498 4.959 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCc2ccc(C(=O)O)o2)c1 587881834 DJLJZZYCMKZPIR-UHFFFAOYSA-N 458.297 4.574 30 1 JJEF COc1ccc2c(c1OC)[C@@](C)([C@@H](C#N)c1ccccc1F)N(C(=O)c1ccccc1N)CC2 963139605 LRWKGMUZRIFKTE-CCLHPLFOSA-N 459.521 4.646 30 1 JJEF C#CCOc1ccc([C@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1 963449667 RNEWEYFIXGBBFE-ABYGYWHVSA-N 464.521 4.595 30 1 JJEF C=CCS[C@@H]1C[C@@H](c2cccc(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857583927 CDSQSINLQKNHPP-QHAWAJNXSA-N 466.024 4.773 30 1 JJEF O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21 1857595384 YCVCHOFVNGMCDV-JOCHJYFZSA-N 464.443 4.808 30 1 JJEF CC1=C[C@@H]2C3=C(C)C(=O)O[C@@]3([C@@]34C[C@H](C)[C@@H]5CC(=O)C(C)=C[C@@H]5C3=C(C)C(=O)O4)C[C@H](C)[C@@H]2CC1=O 2356442625 KFBJGXFXBDVQQJ-ASGHZNHYSA-N 490.596 4.593 30 1 JJEF CCCCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br 28710463 CGSNLKLIQANFQB-UHFFFAOYSA-N 486.344 4.532 30 1 JJEF CC1(C)/C(=N/N2C(=O)CNC2=S)C[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 45340173 XYBUMIJYANFGEV-YAOQVLACSA-N 461.418 4.868 30 1 JJEF C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(OC)c(C(=O)/C(O)=C/c2ccc(O)cc2O)c1O 59586137 WIZTTYONBFRXCA-SYZMQFJCSA-N 472.534 4.585 30 1 JJEF biogenic,in-vitro Cc1nccn1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N 95581149 KLXKYLQLQXUWFC-UHFFFAOYSA-N 471.951 4.755 30 1 JJEF Cc1ccc(NC(=O)C(=O)[C@@H](C(=O)/C=C/c2ccccc2)[C@@H]2OC(=O)c3ccccc32)c(C)c1 102984578 YHYNNFTUUWTGOF-PQGCRMGQSA-N 453.494 4.621 30 1 JJEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 169305899 UWMQGYQBGANNLZ-VOAZSXLRSA-N 454.567 4.548 30 1 JJEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1(C)C[C@@H](O)[C@]3(C)C[C@@]21OC3=O 257516044 PTBIPWZVPOYGSK-HKJFFBBISA-N 484.677 4.978 30 1 JJEF endogenous,in-man N#Cc1cc(Br)c2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc2c1 586962776 ZDYHWGNKHSYKOO-YSGRDPCXSA-N 485.407 4.892 30 1 JJEF N#C[C@H](c1ccc(Cl)nn1)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879282 AOYIAFFWCCQJBN-IBGZPJMESA-N 469.759 4.803 30 1 JJEF N#Cc1ccc(N2CCN(C(=S)SCc3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1 1857654868 HOFABNPNGXYPGF-UHFFFAOYSA-N 487.654 4.733 30 1 JJEF COc1cccc(/N=C(\O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)c1 20154341 DAQCONNCHKSNOK-KRWDZBQOSA-N 495.420 4.697 30 1 JJEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccc3c(c2)OCO3)OC1=O 28874059 SPJIFGKDDQXWPU-GECHDWEUSA-N 464.558 4.538 30 1 JJEF Cc1cccc2c(C[C@@H](NC(=O)c3ccc(-c4ccccc4Cl)cc3)C(=O)NCC#N)c[nH]c12 82065548 LMJCZLNHTIOYDE-XMMPIXPASA-N 470.960 4.778 30 1 JJEF COc1ccccc1CCNc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccc(C#N)cc2)n1 82217188 KZBPSLSPCTZCJF-YADARESESA-N 469.589 4.987 30 1 JJEF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@H]1c1ccccc1OCCO 96176577 RAXQYIZSMGGAIB-QHCPKHFHSA-N 463.555 4.911 30 1 JJEF CCOC(=O)c1cc(C)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1C#N 96271597 DNJBKRNTHOLUPB-UHFFFAOYSA-N 471.922 4.685 30 1 JJEF O=C1C=CN(C(=O)Nc2cc(OCCO)c(Cl)cc2Br)[C@H](c2ccc(F)cc2)C1 115234966 FSFHOOPNMRFQQU-SFHVURJKSA-N 483.721 4.674 30 1 JJEF O=C(NC1=C(c2ccc(OC(F)(F)F)cc2)C(=O)c2ccccc2C1=O)c1ccccc1F 169341558 ZJRNCQNBCSKICZ-UHFFFAOYSA-N 455.363 4.945 30 1 JJEF CCOC(=O)C1CCN(c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2C#N)CC1 587512502 DMKBKKYXCOBSIN-SANMLTNESA-N 458.558 4.923 30 1 JJEF C[C@H](NC(=O)C1(C#N)CC1)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772580939 VMXPEHDYXPKNOG-MBSDFSHPSA-N 465.544 4.760 30 1 JJEF CCCCCCCCN(CCS(=O)(=O)Nc1ccccc1)CCS(=O)(=O)Nc1ccccc1 1857559935 NSXVMZCKOHSVDE-UHFFFAOYSA-N 495.711 4.533 30 1 JJEF N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cc2ccccc2)cc1 28529865 PXRDIWAVNLQFBI-UHFFFAOYSA-N 464.573 4.580 30 1 JJEF CC(C)(C)CN(Cc1ccc(C#CCN2CCC(N3CCCCC3)CC2)cc1)c1ccnc(C#N)n1 29051940 KCOKPLXKOXXOQA-UHFFFAOYSA-N 484.692 4.703 30 1 JJEF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO 95874343 AEVUVJJCSFLZEG-SSBOKUKZSA-N 483.587 4.682 30 1 JJEF O=[N+]([O-])c1c(Br)ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586909863 FUHHUMLAFDWQKD-SFHVURJKSA-N 450.333 4.883 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c1C)O2 587389882 NOTOQVBLBULKFN-GDLZYMKVSA-N 495.583 4.557 30 1 JJEF CCCOCCNC1=C2C[C@H](c3c(Cl)cccc3Cl)C(=O)N=C2NC(=Nc2ccccc2)N1 653721509 RWSRZWHVPPZFOB-MRXNPFEDSA-N 486.403 4.514 30 1 JJEF N#Cc1ccccc1[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962923132 MKTWOLZXLWLFSJ-YTMVLYRLSA-N 462.505 4.947 30 1 JJEF C[C@@H]1[C@H]2[C@]3(CC[C@H]1C)CC[C@]1(C)[C@]4(C)CC[C@@H]5C(C)(C)[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4[C@@H]4O[C@@H]4[C@@]21OC3=O 2356771532 ZRTLVHNGPKTLOE-QEVMMXJPSA-N 486.693 4.722 30 1 JJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C=C1/[C@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 29390222 QNCNCHBOPZBLDS-CIZKGAFZSA-N 462.583 4.842 30 1 JJEF C=C1C(=O)[C@@]23CC[C@@H]4[C@H](C(=O)OC)C[C@@H](OS(=O)(=O)c5ccc(C)cc5)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 35269849 YSYPAMQZNGMSMG-HKVROEQMSA-N 486.630 4.610 30 1 JJEF N#CCCN(CCC#N)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc([N+](=O)[O-])cc1 82148514 VVLNSKBGTOPDSI-UHFFFAOYSA-N 489.923 4.587 30 1 JJEF C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)c1ccc2c(O)nc(O)nc2n1 587561891 WAUGCZDHJQGKBQ-MKFCDRETSA-N 489.572 4.502 30 1 JJEF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(F)cc(F)cc1Cl 1772585352 YKWMUSAJCMBCRR-CQSZACIVSA-N 484.803 4.629 30 1 JJEF O=C(c1n[nH]c2c1CN(CCC(F)(F)F)CC2)N1CCC(c2cccc(F)c2C(F)(F)F)CC1 1772625837 YDANNECKGDGCPS-UHFFFAOYSA-N 492.439 4.898 30 1 JJEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(CCC)cc4)C[C@@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1857645733 AINHPYLGGCBFBD-JPIUROBASA-N 452.547 4.714 30 1 JJEF CC(C)(C)OC(=O)C[C@]1(C#N)c2ccccc2C(Br)=CN1C(=O)c1ccccc1 12726673 HSPWNAAJZUIAIY-QHCPKHFHSA-N 453.336 4.987 30 3 JJEF N#CC1CCN(C(=O)N2C[C@@H](NC(=O)C3CCCC3)C[C@H](c3ccc(C(F)(F)F)cc3)C2)CC1 114338502 HVVUGRVDSBLVCK-UNMCSNQZSA-N 476.543 4.525 30 1 JJEF O=C1C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 299816926 YZEQPNUGMMMGSM-IVBOJTTBSA-N 458.983 4.821 30 1 JJEF O=C1C(c2ccccc2)=C(O)C[C@H]1Cc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1 299820921 JHOUUOCFBJPMGV-OAQYLSRUSA-N 482.001 4.962 30 1 JJEF N#Cc1cc(Br)c2[nH]c(C[C@H]3CC(=O)Oc4cccc(Br)c43)nc2c1 587001633 ORZAYSGGTOKQQB-JTQLQIEISA-N 461.113 4.595 30 1 JJEF CCCCCCCCCCC[C@@H]1C(=O)C(=O)C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587447811 VTQMUEOXJVEUCL-SEXOINJZSA-N 454.563 4.830 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(N)c(C#N)cn2-c2ccc([N+](=O)[O-])cc2)N1 587753588 VTPRJGAWHFRQHW-IPQOISQHSA-N 484.329 4.539 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(CN3CCCC3)c(C#N)c3ccccn23)N1 587765285 CAVPFSIINKJSKT-NPMXOYFQSA-N 467.386 4.932 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1COc1ccccc1C(=O)O 587879075 IEIUYBWTPTZODI-UHFFFAOYSA-N 468.336 4.981 30 1 JJEF COc1ccc(C(C#CCN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccsc2)cc1 1857752147 FIMGDGAVMNCSGS-OAQYLSRUSA-N 475.610 4.900 30 1 JJEF COc1ccc(/C=C/C=C2\SC(=NC3=NN(C(C)=O)[C@](C)(c4ccccc4)S3)NC2=O)cc1 1857768800 GGPRILSFJGQRPO-VJOAFRPPSA-N 478.599 4.551 30 1 JJEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1CC[C@@H](CCNC(=N)N)[C@H](COC)C2 2356365492 MUXIOVQWJNISGL-UNMCSNQZSA-N 499.696 4.812 30 1 JJEF O=C1/C(=C/c2ccc(O)c(Br)c2)COC/C1=C\c1ccc(O)c(Br)c1 29051652 LCODDPXLJUAIEK-ACFHMISVSA-N 466.125 4.689 30 1 JJEF COc1cc(/N=C(\O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc(OC)c1 34858273 XRDWOYNQXQFJFB-UHFFFAOYSA-N 463.921 4.829 30 1 JJEF O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO 95873717 JPEXCUQWYOSJCT-ULNSLHSMSA-N 483.587 4.682 30 1 JJEF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1N1CCOCC1 96176876 XOMRAUBFQQAQMU-QHCPKHFHSA-N 489.597 4.772 30 1 JJEF CCCCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587746471 ZVKLGIVBYZAXRM-ZNRXUEPQSA-N 483.422 4.500 30 1 JJEF COc1cccc2c3c(cnc12)CCN[C@]3(c1ccc(C#N)cc1)c1ccccc1CN1CC=CC1 963049904 WAJFCUWEHSXJAJ-WJOKGBTCSA-N 472.592 4.924 30 1 JJEF COc1ccc(OC)c2c1C[C@H](C)N[C@]21C(Cl)=C(NCCc2ccccc2)C(=O)c2ccccc21 963583110 QZHGIDSOLGMZFL-YRVHBCJASA-N 489.015 4.961 30 1 JJEF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1cc(OC(F)(F)F)cc(B2OC(C)(C)C(C)(C)O2)c1 963607222 JOYOZPJOAOSRBP-PEBXRYMYSA-N 493.331 4.525 30 1 JJEF CC1=C[C@@]2(c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c2c(O)cccc2C1=O 963841947 UHPHSNUJTGDQDO-DNOBIOAJSA-N 463.530 4.723 30 1 JJEF CC[S@@](=O)c1cc(C#N)ccc1[C@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772641370 ABWOANZOKUMITI-XSJBNIOMSA-N 487.503 4.935 30 1 JJEF C[C@@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H](C=O)[C@@H]2S(=O)(=O)c1ccccc1 1857552466 APCHUQALWWDEHU-CGNDNVFTSA-N 456.563 4.864 30 1 JJEF C[C@H](Nc1cc(C(F)(F)F)c(C#N)c2nc3ccccc3n12)c1ccc(S(C)(=O)=O)cc1 1857567203 VAJMNVQMWOPPEP-ZDUSSCGKSA-N 458.465 4.955 30 1 JJEF C=C(C)[C@H]1C[C@H](O)[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4C5=CC(=O)[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356572314 XGIBCWOSTMRYAN-ONRWCBNOSA-N 456.667 4.677 30 1 JJEF N#Cc1nc(NCc2cccc(-c3ccc(Cl)c(Cl)c3)c2)c2ncn(CCCO)c2n1 40954628 XDKICXYZMQHSCW-UHFFFAOYSA-N 453.333 4.666 30 1 JJEF Cc1cccc(CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CCNCC3)cc2)n1 82158444 RYTZZOXQALFERW-UHFFFAOYSA-N 477.568 4.778 30 1 JJEF N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3-c3cncnc3)o2)cc1 299826643 RBQJMWUFXRARTJ-UHFFFAOYSA-N 473.540 4.538 30 1 JJEF COc1cc([C@@H](CC=C(C)C)OC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299829490 JZORXSDWOLONCX-BLGFKSALSA-N 495.488 4.793 30 1 JJEF COc1cc2c3c(c1)O[C@@](c1cc(C#N)c4nc5ccccc5n4c1)(c1ccccc1O)[C@@H](C2)C3=O 587436332 NYWCWYAKTWECLH-LGGPFLRQSA-N 473.488 4.765 30 1 JJEF N#CCC[C@]1(c2ccc(C(F)(F)F)cc2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962623044 BCXZRWKHRCANRM-IEBWSBKVSA-N 458.358 4.750 30 1 JJEF C=C(NOC(=O)OCC)[C@@]1(c2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962952937 KADNEPOORAAXBH-DEOSSOPVSA-N 476.495 4.792 30 1 JJEF CC(C)NC(=O)N1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 1772593933 UIZUNUMWRCDUSQ-NRFANRHFSA-N 483.450 4.690 30 1 JJEF N#Cc1cccc(-c2nc(CN3CCN(c4ccnc5cc(-c6ccncc6)ccc45)CC3)no2)c1 1857605883 OHSAEVGMCGGQKM-UHFFFAOYSA-N 473.540 4.541 30 1 JJEF C=CCc1cc(CN2CCC(N3CCC(N)CC3)CC2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 1857648020 YUSAHWJWBPLJHM-UHFFFAOYSA-N 461.650 4.609 30 1 JJEF CC(C=C[C@H](O)C(C)(C)O)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@H](O)[C@@]1(C)CO 2356452611 WKAINZFICWJPQH-GTZGDIETSA-N 486.693 4.658 30 1 JJEF CN(C)CC(=O)Nc1cccc(-c2cc(-c3ccccc3O)nc(NC(=O)c3cccs3)c2C#N)c1 53295097 DPBXXZXVCPSJJB-UHFFFAOYSA-N 497.580 4.807 30 1 JJEF COCc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(I)cc1 96176633 ZMRFNAAHFZYINO-IBGZPJMESA-N 491.325 4.563 30 1 JJEF CCCCCCCN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 140266902 PJLDMMAWNCOMFM-UHFFFAOYSA-N 458.506 4.676 30 1 JJEF CCCCCCCN1CC[C@H](NC(=O)Nc2ccnc3ccc(OC)cc23)[C@@H](C(=O)OCC)C1 169295801 UNXDPGZTKYMSFS-URXFXBBRSA-N 470.614 4.589 30 1 JJEF Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)(C)C)[C@H]3c3ccccc3OCCO)cc2)on1 200076793 UICZHYAYPKFHQS-HSZRJFAPSA-N 476.529 4.536 30 1 JJEF C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 257548943 TVLLLIMEZXBDHC-UROAQBCQSA-N 490.725 4.796 30 1 JJEF endogenous,in-man C#CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1I 587503827 IWMLXDZELOBAMW-NRFANRHFSA-N 458.295 4.889 30 1 JJEF Cc1ccc(I)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895054 KZXWGWIYGCNTBN-UHFFFAOYSA-N 458.126 4.617 30 1 JJEF CCCCCCCCC=CCCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)NC(C)=O 2356333938 XWEOAXMZNJVODZ-ZNZIZOMTSA-N 483.646 4.785 30 1 JJEF CCOC(=O)[C@]1(O)C[C@]2(C)C(=C[C@H](O)[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)C=CCC(C)C)CC[C@H]32)C1=O 2356550525 WLOSXWARCGDQKV-FWNUQRSLSA-N 472.666 4.858 30 1 JJEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccc(N(C)C)cc2)OC1=O 28874050 DGLPBHAUMSMPQK-HQAABCBWSA-N 463.618 4.875 30 1 JJEF O=C(O)/C(O)=C/C(=O)c1cc(Cc2cccc(Cl)c2)cn(Cc2ccc(F)c(Cl)c2)c1=O 103008593 VUAKFMVHQNNQPL-FBHDLOMBSA-N 476.287 4.643 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C=CC(=O)[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 253986853 IYBDWVUOOFQLSF-TTZUEFOKSA-N 482.573 4.561 30 1 JJEF Cc1cc(C(=O)O)c(C)n1-c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879121 JZQXIFHFCUDCOU-UHFFFAOYSA-N 455.341 4.810 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(OCc2ccccc2)c1 587880934 GZRUPSJYOWUQGW-UHFFFAOYSA-N 468.336 4.981 30 1 JJEF CCOC(=O)c1c(CC)nc(SCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)nc1-c1ccccc1 653754872 CWOCSFJHMOAJDJ-STZFKDTASA-N 492.553 4.884 30 1 JJEF C[C@](O)(Cn1ccc2cc(Br)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857557382 BBDABUVOIJGYLL-IBGZPJMESA-N 466.257 4.684 30 1 JJEF COc1ncccc1[C@H](c1cc2cc(C#N)ccc2nc1OC)[C@@](O)(CCN(C)C)c1cccc(C)c1 1857753380 MRVIFABDLYFSIL-POURPWNDSA-N 496.611 4.799 30 1 JJEF C=C(C)[C@H]1COc2c(C)cc3oc4c([C@@H](OC)[C@@H](O)C(=C)C)ccc(O)c4c(=O)c3c2[C@H]1OC(C)=O 2356322798 BBMMMPIRUNLRMT-FPKFZZFQSA-N 494.540 4.774 30 1 JJEF CC=CC=CC(=O)N1CC[C@]23c4ccccc4N[C@@H]4Nc5cccc6c5[C@]42CCN([C@@H]6[C@H]2OC2(C)C)[C@H]13 2356680596 NGWRTMWKLOPVRM-RBPVOTBJSA-N 494.639 4.668 30 1 JJEF C#C[C@H](O)CCCCCCCCC#C[C@H](O)C=C[C@@H](O)C#CCCCCCCCC[C@@H](O)C#C 2356799589 UPIYRZFAFWLUME-KRCBVYEFSA-N 468.678 4.501 30 1 JJEF CO/C(O)=C/C=C(C(=O)/C=C/c1ccc(OC)c(OC)c1)C(=O)/C=C/c1ccc(OC)c(OC)c1 44052546 SXGNMEPHBVBXMX-HIKNFAQFSA-N 480.513 4.558 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(CO)cc1 95585491 PNXOICBVKSECIZ-UHFFFAOYSA-N 481.530 4.906 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccc2I)N1 587738215 LKJBEOGPCDJXFK-ZMZPIMSZSA-N 485.138 4.884 30 1 JJEF CCOC(=O)c1nn(C(=O)c2ccc(COc3ccc(Cl)c(C)c3)cc2)c(OCC)c1C#N 587875519 WOKIWVUXBWYJPE-UHFFFAOYSA-N 467.909 4.560 30 1 JJEF Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCNC(C)C 621485711 HDMRXIDIJWESIK-UHFFFAOYSA-N 461.635 4.934 30 1 JJEF COc1ccc(Nc2ncnc3c2[C@@H](c2cc(OC)c(OC)c(OC)c2)C2=C(CCCC2=O)O3)cc1 1772624999 LNXNYEAKCKVBMY-QFIPXVFZSA-N 489.528 4.786 30 1 JJEF C=C1CCC(C)=CCC[C@@H]2C([C@H](CC=C(C)COC(C)=O)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 2356462249 KUSLZDWFKIHHFY-HMNRDNJPSA-N 460.567 4.930 30 1 JJEF CC(=O)[C@H]1[C@H](C=C(C)C(=O)O)[C@@H](C(C)=C2C(=O)C[C@@H]3[C@]2(C)CC[C@@H]2C(C)(C)C(=O)CC[C@@]23C)C[C@H]1O 2356797831 OMSBUBXWNXSBCU-JGZZWBPDSA-N 498.660 4.937 30 1 JJEF CC1(C)N/C(=N\S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N(c2ccccc2)O1 1048742 LRKMKKYNOXMKRL-UHFFFAOYSA-N 467.391 4.546 30 1 JJEF N#Cc1ccc(Cn2cncc2CN[C@@H]2C(=O)N(Cc3ccccc3Cl)CCc3ccccc32)cc1 13589504 OJUQOLIQROCOEZ-NDEPHWFRSA-N 496.014 4.872 30 1 JJEF CCN(CC)C/C(O)=N/c1nc2cc3nc(/N=C(\O)CN(CC)CC)sc3c(OC)c2s1 27182491 MWSHUMGVAPZFAV-UHFFFAOYSA-N 478.644 4.774 30 1 JJEF COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CCCN(C)CC1 45334777 YVIMVGWNHDOXIK-UHFFFAOYSA-N 454.574 4.624 30 1 JJEF Cc1noc(C)c1CO/N=C/[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101481739 NNNHODMAPCGFCH-DKLOMNDLSA-N 454.567 4.718 30 1 JJEF C=C1[C@@H]([C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132 238737824 QDXFMTXPTVLUPN-AAIZPPSJSA-N 470.562 4.562 30 1 JJEF CCOC(=O)C(=NOCc1ccccc1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341750 YGZIKBNPGSRRNV-YIXXDRMTSA-N 477.488 4.785 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OCc1ccc(C(=O)O)o1 587879301 NOCARZPATSSIHS-UHFFFAOYSA-N 458.297 4.574 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c(F)c1 587916340 JLENVTZSUXRAHO-ICSRJNTNSA-N 489.927 4.729 30 1 JJEF Cc1ccc([C@@]2(C)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c(F)c1C(F)(F)F 962628867 GCXYGIIECHCZAR-KDOFPFPSSA-N 451.338 4.914 30 1 JJEF Cc1cccc([C@]2(c3cc(F)c(F)c(F)c3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1 962695938 DEZSBIPGXSLTHE-XMSQKQJNSA-N 484.371 4.856 30 1 JJEF C[C@H](NC(=O)CC#N)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@H](F)C2)cc1 1772577435 GLACKKRBOVSOTG-ITSWEJNFSA-N 457.496 4.838 30 1 JJEF C=CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(=NCc3ccccc3)[nH]1)CCCC2 1857614926 UYZXMMFRSXUFPJ-UHFFFAOYSA-N 461.569 4.770 30 1 JJEF CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(OC(=O)C=C(C)CC(=O)O)C(=O)C2=CO1 2356435578 HIYBJBWWMULNJP-PWECECGKSA-N 474.937 4.701 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]21C 15252746 YJXDGWUNRYLINJ-CGELTPGMSA-N 482.573 4.561 30 1 JJEF C=C1CCC[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C/C=C\[C@@H](O)C1)O2 169358925 BTIQOISAFIJFAV-GOPSJULJSA-N 484.633 4.648 30 1 JJEF CC(=O)Nc1ccc(CCSc2nc(N3C[C@H](C)O[C@@H](C)C3)c3c(c2C#N)CC(C)(C)OC3)cc1 219394185 CURFTJWFXMRQDQ-ROUUACIJSA-N 494.661 4.711 30 1 JJEF N#Cc1ccc2c(Oc3ccc(Cl)cc3OCCn3ccc(O)nc3=O)cc(F)cc2c1 299837555 RIFJCVWQHKENRB-UHFFFAOYSA-N 451.841 4.638 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C=Cc1cc(Br)ccc12 587688066 WEDUTLNKJMEJRU-GIGQVBGESA-N 451.133 4.724 30 1 JJEF CC(=O)Nc1cccc(Nc2ncccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880569 RPGOLTMVNLYXRM-UHFFFAOYSA-N 467.356 4.801 30 1 JJEF COc1c(C)cc(I)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895305 OFNCZOSKYRNLRL-UHFFFAOYSA-N 488.152 4.625 30 1 JJEF COc1cccc2c3c(cnc12)CCN[C@]31c2cc(C(C)C)ccc2Oc2nc(N)c(C#N)cc21 963071116 WGGONWFJCMWHLP-NDEPHWFRSA-N 463.541 4.759 30 1 JJEF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(N1)c1ccccc1CSC[C@@]21O[C@@H]1c1cccs1 963240748 ZHTWDKUUCZVRLU-UICHKGEESA-N 486.618 4.896 30 1 JJEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc1)C2 1772612739 SRRFJOCTTBPYJP-YDZHTSKRSA-N 498.579 4.577 30 1 JJEF CCOCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2nc(C)no2)cc1 96176896 VGQYSJIKIRYWMG-QFIPXVFZSA-N 477.517 4.543 30 1 JJEF C=C1CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 100826086 FFMVHFPLIIYYNC-OELHXSNISA-N 486.693 4.953 30 1 JJEF endogenous,in-man CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@]34C[C@](C)(C(=O)O3)[C@H](O)C[C@]4(C)CC[C@@]21C 104378648 PTBIPWZVPOYGSK-ZWSXRBDESA-N 484.677 4.978 30 1 JJEF in-man CC(C)(C)OC(=O)NC[C@@]1(CCCC=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335701 LAXZVTHTVHZUKZ-PXDATVDWSA-N 457.498 4.523 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2-c2ccc([N+](=O)[O-])cc2C#N)N1 587747697 PKDOTVQLPPWEEI-XUSGNXJCSA-N 455.287 4.782 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(NOC1CCC1)=CCCO2 587884482 MFHAJHMLOJNJTD-UHFFFAOYSA-N 471.384 4.901 30 1 JJEF Cc1cccc(CN(C)C(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c[nH]2)c1 587887958 DFCLVDZHIFRRSQ-UHFFFAOYSA-N 468.384 4.613 30 1 JJEF CC(C)(C)OC(=O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccc(CO)cc21 587888173 JBDNDADQVDYDDD-UHFFFAOYSA-N 487.383 4.934 30 1 JJEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c(Cl)c1F 587891599 BNDRSELUCJRBBM-UHFFFAOYSA-N 464.549 4.841 30 1 JJEF C#Cc1cccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)c1 963817369 MFOKVXWTYMREAI-HHHXNRCGSA-N 464.521 4.523 30 1 JJEF Cc1ccc(C(O)(C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)c2ccc(C)cc2)cc1 29571241 FJFCVNFWRHPKPL-UHFFFAOYSA-N 495.667 4.911 30 1 JJEF 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30 1 JJEF C=CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2nccs2)[C@@H](C#N)[C@H]1c1ccc(Cl)cc1 169690428 FVBARUPJCCTZNU-QFBILLFUSA-N 487.006 4.807 30 1 JJEF CCCCCCCCOc1cc2nc(CCCNS(=O)(=O)CC)[nH]c2cc1Br 586941876 CVXFAVSYLCJOPQ-UHFFFAOYSA-N 474.465 4.937 30 1 JJEF CCOC(=O)[C@H](C#N)[C@]1(c2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338595 QMNVJMZMRSHAOA-DPPGTGKWSA-N 459.473 4.797 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(I)cc2)N1 587738630 PPYVOGKZORIYIF-ZMZPIMSZSA-N 485.138 4.884 30 1 JJEF COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c(N)c1Br 587876240 BESAIEWXISSSRB-UHFFFAOYSA-N 476.585 4.711 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)cnc1Br 587891917 SGNUSZOOOFKJFL-UHFFFAOYSA-N 466.084 4.880 30 1 JJEF CCCCCCCCOc1cc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cc1Br 587970850 NOAZGRKDRQWRHV-BJWYYQGGSA-N 453.333 4.564 30 1 JJEF COc1cc([C@H](CC=C(C)C)SC(=O)c2cccnc2)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857634116 LVOLEZBIAKNVLW-VEZBXCNLSA-N 467.547 4.996 30 1 JJEF 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CC(=O)O[C@H]1O[C@@H]2CC(=O)C(C)=C(C)C[C@]23C(C)=C[C@H]2O[C@H]4CC(=O)C=C(C)[C@@H]5CC[C@@]13[C@H]2[C@@]45C 238772906 DKZYVHZTSZMKIY-WZLDQEIHSA-N 480.601 4.625 30 1 JJEF Cc1ccc2oc(=N)c(-n3cc(CN(C4=CC(=O)c5ccccc5C4=O)c4ccccc4)nn3)cc2c1 299822562 BATVGUFPTOVHJT-UHFFFAOYSA-N 487.519 4.771 30 1 JJEF CCCCNC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587880976 IEXPCILWSBIRJU-UHFFFAOYSA-N 451.781 4.887 30 1 JJEF CCOC(=O)c1c[nH]c2c(C#Cc3cc(Cl)ccc3OC)cc(OC(F)(F)F)cc2c1=O 587914808 OPQWBOBNQVONQV-UHFFFAOYSA-N 465.811 4.665 30 1 JJEF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(N1)c1ccccc1CSC[C@]21O[C@@H]1c1cccs1 963240723 ZHTWDKUUCZVRLU-BMJBQGFASA-N 486.618 4.896 30 1 JJEF CCOc1cc2c(c3c1[C@H](c1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)C3)C(=O)C=CC2=O 72139793 MGTXTOFYCZDIGN-MHZLTWQESA-N 473.550 4.623 30 3 JJEF C[C@@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(Cl)cc2)=C(c2ccc(/C(N)=N/O)cc2)O1 72170934 QHTZJDBCNLURTB-RUZDIDTESA-N 482.989 4.999 30 1 JJEF C=CCOc1cc(O)c2c(c1)O[C@@H](c1ccc(OCC=C)c(OCC=C)c1)[C@@H](OCC=C)C2=O 84428510 DYIMGXLGOYIJKV-SVBPBHIXSA-N 464.514 4.974 30 1 JJEF C=C1CCC[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/c3csc(C)n3)C/C=C/[C@@H](O)C1)O2 169360353 VQPCZEVLFMMCST-KRMXIIADSA-N 485.646 4.835 30 1 JJEF C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2c(F)cccc2F)=C(c2ccc(/C(N)=N\O)cc2)O1 299837021 OZRKLMVQMDNPLD-VWLOTQADSA-N 484.524 4.624 30 1 JJEF COc1ccc(-c2nn(CCC#N)cc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587583405 VYKJHHPLTNMSDE-KCWPFWIISA-N 467.481 4.881 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(N)c(C#N)cn2-c2ccc([N+](=O)[O-])cc2)N1 587752367 RNCCIHIOTAMCER-AMXDTQDGSA-N 484.329 4.539 30 1 JJEF C=CCc1ccc(O[C@@H](C)C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c(OC)c1 587867938 RRCZRWYCPPYIDM-AWEZNQCLSA-N 461.440 4.817 30 1 JJEF CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccccc3F)ncc2Cl)c1 653793022 WAKJUVVCBMKQMA-OIYVWTTASA-N 467.936 4.515 30 1 JJEF O=C1C(Cl)=C(NCCN2CCCCC2)[C@]2(c3ccccc31)c1c(F)cccc1C[C@@H]1CCCN12 963089472 HOLWXMWSTDLCHZ-MMTVBGGISA-N 480.027 4.812 30 1 JJEF O=C(O)[C@H](CC(=O)[C@H](S)Cc1ccc(Br)cc1)Cc1ccc(Br)cc1 1772621325 AZBGCEPGESGSJI-KBXCAEBGSA-N 486.225 4.955 30 1 JJEF COc1cc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 1772643461 WKFCXKWGQSSOPE-WGDLNXRISA-N 484.545 4.629 30 1 JJEF Cc1nc([N+](=O)[O-])cn1C/C(=N/OC(=O)c1ccccc1Cl)c1ccc(Br)cc1 1857647585 UMTLDOSWAMCBJD-QJOMJCCJSA-N 477.702 4.777 30 1 JJEF C[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12 1911583108 XKXKEJGUONTNBW-RBUKOAKNSA-N 499.565 4.772 30 1 JJEF C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@@H](OC(C)=O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 2356463520 CLTGDTVOPJESPX-RNGSYGCASA-N 488.665 4.535 30 1 JJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@](C)(OC)[C@@H](C(=O)OC)[C@H]3C2=CO1 2356795823 MMNHSLPZGWTKPU-HONOSMCZSA-N 462.970 4.966 30 1 JJEF COc1c(OCC(F)(F)C(F)(F)C(F)(F)F)ccnc1C[S@](=O)c1nc2cscc2[nH]1 2001511 ZDHBYDSUAVXLFD-WJOKGBTCSA-N 491.410 4.548 30 1 JJEF CCOc1ccc(CCNc2ncc(C(=O)N3CCC(C)CC3)c(-c3ccc(C#N)cc3)n2)cc1OC 82158883 ZKQMALWDUFEBGK-UHFFFAOYSA-N 499.615 4.949 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1ccc(OC)c(O)c1 82231110 WFUYPWVFHODYLF-ORKHOGOUSA-N 483.561 4.730 30 1 JJEF 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@@H](C)[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O 101219490 UMSYQURYUZUJHN-TVNNYVMESA-N 486.649 4.714 30 1 JJEF COC=C(C(=O)OC)[C@@H](C)C(=O)C=Cc1ccc2c(c1)OC(C)(C)[C@@H](OCC=C(C)C)CO2 2356720858 LWBKOKRQZNTVSZ-KOSHJBKYSA-N 458.551 4.510 30 1 JJEF CC1=CC(=O)[C@H](C(C)C)[C@@H]2C=C(C)[C@@]3(OC(=O)Cc4ccccc4)C=C[C@@](C)(O3)[C@H](O)C[C@H]12 2356808576 YYWQXVUPPOPTFQ-MDUDYUCISA-N 450.575 4.558 30 1 JJEF O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(F)cc2)/C1=C(/O)c1ccc(Br)cc1 103916742 XWKLXTTXZZSPFI-HQMFNGAOSA-N 453.267 4.610 30 3 JJEF CN/C(=N/S(=O)(=O)c1ccccc1Cl)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 13559244 YHEFFMMBNKEYRJ-IBGZPJMESA-N 487.412 4.761 30 1 JJEF COc1ccc(N/C(S)=N/CCC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1OC 13734794 XUDCMTDBQJKYGW-UHFFFAOYSA-N 458.584 4.612 30 1 JJEF O=C1C=C(CCC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2ccccc21 40949877 PFFLQFSPXDFXMB-UHFFFAOYSA-N 468.505 4.875 30 1 JJEF CCc1nccc(-c2ccc(C(=O)N3CCN(C(C)(C)C)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 205570775 WNIFYZIWAZCZHF-UHFFFAOYSA-N 499.634 4.843 30 1 JJEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc(C3(C)OCCO3)oc12 587888177 DBKQTSDOGCOHRP-UHFFFAOYSA-N 474.340 4.678 30 1 JJEF N#Cc1c(O)nc(C2CC2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(F)(F)F 587893007 QYZVTNFUWKKWFN-UHFFFAOYSA-N 468.262 4.572 30 1 JJEF CC1(C)OB(c2cc([C@H]3c4cccc(F)c4CCN3[C@H]3CCSC3)ccc2F)OC1(C)C 962695101 CVJMXFLPWJJEGJ-SBUREZEXSA-N 457.395 4.717 30 1 JJEF COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1 95875630 ISTXTWVFXRVPMD-QQJNOOCOSA-N 487.644 4.694 30 1 JJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(O)c(OC)c1 104089370 UKNHTWVKRWZAFB-FIOICXDGSA-N 456.292 4.745 30 1 JJEF CC(C)n1cc([C@@]2(c3ccccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C#N)c1=O 587595580 PARJSLBEMICLFY-IRPSRAIASA-N 494.503 4.617 30 1 JJEF C#CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587681514 XSUUVWPVUUXCJN-NSPYISDASA-N 453.149 4.986 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(CN3CCCC3)c(C#N)c3ccccn23)N1 587765279 CAVPFSIINKJSKT-IQMFZBJNSA-N 467.386 4.932 30 1 JJEF N#Cc1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1Br 963171601 JZAZJUUYEDUDTN-BBRMVZONSA-N 459.649 4.681 30 1 JJEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1C(=O)N1CCC1 1772651972 HHYPITXABGBNEA-HSZRJFAPSA-N 494.473 4.653 30 1 JJEF CO[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1 1857577618 XWVPFMAEIFLCFQ-OIFRRMEBSA-N 468.645 4.983 30 1 JJEF C=C(C)[C@@H](CCC(C)(C)O)Cc1c(OC)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O 2356379699 FWELYTXSUXILOC-WNSKOXEYSA-N 456.535 4.804 30 1 JJEF CC(=O)O[C@H](C(=O)C1=C(C)[C@@H]2CC[C@H](C)[C@H]2[C@@H](c2c(O)c3c(C)cccc3oc2=O)O1)C(C)C 2356428178 AJDYNTCJXHLYJW-LBDLUUASSA-N 468.546 4.971 30 1 JJEF C=C1OC2=CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@]2(C)[C@]12CC[C@]1(C)C2=CC(=O)O[C@H]1c1ccoc1 2356471294 NSCZLWCHFDNMJH-JWTNODNKSA-N 466.530 4.813 30 1 JJEF CC(=NN=C1C(=O)Nc2cc(Cl)ccc21)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356823007 GHWXUNSPSXOCTF-UHFFFAOYSA-N 456.889 4.515 30 1 JJEF C[C@H](CC(=O)Nc1ccc(NC(=O)[C@@H](N)CS)cc1C(=O)c1ccccc1)CC(C)(C)C 13863771 UQQUIKNDSPUISB-UZLBHIALSA-N 455.624 4.514 30 1 JJEF C=C1C[C@H](O)/C=C/C[C@@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)OC(=O)/C=C\C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2 14165257 ZKIKAHJTOCTYNQ-NHYARIHUSA-N 498.660 4.894 30 1 JJEF C(=N/Nc1nc(N2CCOCC2)c2sccc2n1)\c1cn(Cc2ccccc2)c2ccccc12 84687625 IMDMNKHTUHKEFK-JVWAILMASA-N 468.586 4.977 30 1 JJEF C[N@@+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2 254086020 CSYZZFNWCDOVIM-WSRRRALBSA-N 484.616 4.996 30 1 JJEF C[C@@H](C#N)c1cccc(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c1 587187817 LJDOYTAABOPWNJ-FQEVSTJZSA-N 478.600 4.857 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)C(=O)O)ccc1OC(F)(F)F 587891770 OHVUIYUYRQFALK-UHFFFAOYSA-N 496.215 4.779 30 1 JJEF C[C@H]1OC(=O)[C@]2(N(C)C)CC(F)(F)[C@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]12 1772647385 DZKMMQNHLPUXDA-OZWALRRGSA-N 451.517 4.787 30 1 JJEF COc1ccc(/C=C2/SC(=Nc3nnc(C45CC6CC(CC(C6)C4)C5)s3)NC2=O)cc1 1857650609 DFCOPGFDYGKTAM-GIJQJNRQSA-N 452.605 4.906 30 1 JJEF Cc1ccc(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c(C#N)c1 3775980 ZFOIWGFSCMNLFS-LDQXDPCPSA-N 450.535 4.961 30 1 JJEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=C(I)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26404709 XMQMZYQNOSKHEN-IHNPJZQOSA-N 498.449 4.533 30 1 JJEF Cn1cncc1[C@](O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccc(C#N)cc3)c2o1 40836689 YBRQTVAZFOIBMQ-HHHXNRCGSA-N 475.464 4.769 30 1 JJEF N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 72103022 LCQYRPDGVDGVNQ-DEOSSOPVSA-N 464.491 4.956 30 1 JJEF CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H]2C/C(=C/CCCC(=O)OCC(=O)c3ccccc3)C[C@H]21 100052691 CZUMMMDKQYRZDP-BGZLZNHKSA-N 478.629 4.883 30 1 JJEF fda C=C1CCC[C@@H]2[C@@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C1/[C@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 169308138 QNCNCHBOPZBLDS-NQMOFVOASA-N 462.583 4.842 30 1 JJEF O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(Cl)c2)cc1)NO 169311362 FDLKSPHTOREBLC-FLSMSTFGSA-N 489.959 4.760 30 1 JJEF CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(Sc2nc3c(N)cccc3[nH]2)o1 299870879 XACWBNSEGIFUIV-LJQANCHMSA-N 489.557 4.959 30 1 JJEF CC(C)(C)OC(=O)NC[C@@]1(CCCC=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335704 LAXZVTHTVHZUKZ-SQJMNOBHSA-N 457.498 4.523 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2c[nH]c(C#N)c2)(C(Cl)(Cl)Cl)N1 587683984 PZVHQEQKZDZJMQ-ANRSDYALSA-N 451.554 4.936 30 1 JJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1Br 587878144 OXCRZYBKQFWZJS-UHFFFAOYSA-N 456.123 4.683 30 1 JJEF Nc1nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(OC(F)(F)F)cc2s1 587892433 RWVMIKRANUNILD-UHFFFAOYSA-N 474.291 4.794 30 1 JJEF Cc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1I 587895519 RPNKPIHRBZFZAY-UHFFFAOYSA-N 476.116 4.756 30 1 JJEF CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2OCC(=O)O)N(c2ccc(C)cc2)N1 13123338 CZDYBYAEYHCVEX-VWLOTQADSA-N 471.557 4.896 30 3 JJEF N#Cc1ccccc1NC(=O)[C@@H]1SC(=Nc2ccccc2)C(C(=O)Nc2ccc(Cl)cc2)=C1N 263592132 OOVXAZHHOIIMOF-JOCHJYFZSA-N 487.972 4.847 30 3 JJEF COc1cccc(/C=C/C(=O)c2ccccc2N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)c1 73219296 QXQUEGFEESYDRQ-NTCAYCPXSA-N 450.516 4.615 30 1 JJEF COc1nsc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1 95582148 FUUYCUQRHJTNQZ-UHFFFAOYSA-N 464.528 4.678 30 1 JJEF N#Cc1ccc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1 144428103 MLXRIHGXYBTUMY-UHFFFAOYSA-N 453.377 4.705 30 1 JJEF Cc1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 587647073 DTTSEKKPXIDPKA-UHFFFAOYSA-N 466.501 4.820 30 1 JJEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br 587877795 GPFNIFNTWMCHSO-UHFFFAOYSA-N 469.162 4.643 30 1 JJEF CN/C(=N/S(=O)(=O)c1cccc(Cl)c1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 13559246 JXUCAZVXNNKWLS-NRFANRHFSA-N 487.412 4.761 30 1 JJEF CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@@H](c3cccnc3)N2)c2ccc(C#Cc3ccccc3)cc21 13737534 HDERRMKWVAVCGY-IGKIAQTJSA-N 480.593 4.552 30 1 JJEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCNS(=O)(=O)c2cccs2)c1 28763824 KGMBJTRITPWSKL-SOFGYWHQSA-N 460.665 4.533 30 1 JJEF CC1(C)/C(=N/N2C(=O)CNC2=S)C[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 45340167 XYBUMIJYANFGEV-VNAWDFGOSA-N 461.418 4.868 30 1 JJEF COc1ccc(CCNc2ncc(C(=O)N3CCC(C)CC3)c(-c3ccc(C#N)cc3)n2)cc1 82159822 RURJJXYJYQTMFC-UHFFFAOYSA-N 455.562 4.551 30 1 JJEF CCOC(=O)c1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(/C=N/Nc2nc3ccccc3[nH]2)c1 95555437 TULDVHMTFUJTCG-CIOBDNPFSA-N 466.505 4.508 30 1 JJEF CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc([C@@H](C)CC)c2oc(=O)c(C(=O)OC)cc2c1 95595683 JJAFWZKNGVFHDU-LFVRLGFBSA-N 493.556 4.624 30 1 JJEF COC(=O)c1cc(Cl)c2c(F)ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587895142 CUZLMPWIRRYQBM-UHFFFAOYSA-N 479.722 4.831 30 1 JJEF CCCn1c(C)cc([C@]2(CC#N)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1C 963178382 KSYJAUAOWVRNPP-FPOVZHCZSA-N 453.892 4.943 30 1 JJEF Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C4\SCC(=O)N4C)ncnc32)cc1 1642615 HYKRHCVSTJOSQY-NFFVHWSESA-N 462.966 4.937 30 1 JJEF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCC#N 4213986 OROGYDPARKFGSV-PMACEKPBSA-N 466.376 4.510 30 1 JJEF CN1CCN(CC#CCCC2(C3(O)c4ccccc4Oc4ccccc43)SCCCS2)CC1 19367948 VNDZAHPECBTXFW-UHFFFAOYSA-N 480.699 4.626 30 1 JJEF Cc1cccc(C#N)c1OC(C)(C)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27736201 QIRFHKDNAAHHQN-HFNSKEPQSA-N 450.535 4.961 30 1 JJEF O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCC(Cc2ccccc2)CC1 35272303 KCSPUIMTVAEJDR-AREMUKBSSA-N 458.558 4.624 30 1 JJEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 82231193 HIYQYFLAFZOVHL-QJKUZERASA-N 495.494 4.738 30 1 JJEF CN(C(=O)c1cc2cc(Nc3nccc(-c4cc(C(C)(C)C#N)ccn4)n3)ccc2[nH]1)C1CCOCC1 145306072 AKEFHFMVOCSDGS-UHFFFAOYSA-N 495.587 4.816 30 1 JJEF CCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(C#N)cc1)C(=O)O 226015432 FEOGMFCWRGGPLO-UHFFFAOYSA-N 471.561 4.702 30 1 JJEF CC1(C)CC[C@]23C(=O)O[C@@]4([C@H]5O[C@H]5[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1 255225783 LFUNLGGZIVHFAA-SMGBGILYSA-N 486.693 4.866 30 1 JJEF COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1ccccc1 1772641859 CXPUPXWMUOEVRK-ZRDIBKRKSA-N 477.513 4.635 30 1 JJEF COCC[N+]1=C(/C=C/C=C/c2ccccc2)N(Cc2ccccc2)[C@@H]2C(=O)c3ccccc3C(=O)[C@H]21 1857536982 BZTBPQCKEMDWTB-ZSKTVTOBSA-N 477.584 4.646 30 1 JJEF C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21 12478904 NDJFUUJOGXXCTD-DEOSSOPVSA-N 481.017 4.675 30 3 JJEF N#Cc1cccc(-c2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cn23)c1 71317266 FDKPMFANXHUMHE-UHFFFAOYSA-N 451.511 4.736 30 1 JJEF CC#CC[C@H](C)[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H]2C/C(=C/CCCC(=O)OCC(=O)c3ccccc3)C[C@H]21 100052685 CZUMMMDKQYRZDP-GEYNHSLBSA-N 478.629 4.883 30 1 JJEF fda CC(C)(C)C(=O)On1cc(-c2ccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)cc2)nc1N 169341728 UBEXGMCIOOPRFP-UHFFFAOYSA-N 451.914 4.521 30 1 JJEF C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC=CC(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)CC=C[C@H](O)C1)O2 253795132 ZKIKAHJTOCTYNQ-DNHXOEMKSA-N 498.660 4.894 30 1 JJEF COc1ccc(-c2nnc(-c3ccc4nc(C#Cc5ccc([N+](=O)[O-])c(C)c5)[nH]c4c3)o2)cc1 587261737 HKONLJGHRUFZQI-UHFFFAOYSA-N 451.442 4.905 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1 587884578 NQQIWMOLTNBBIM-UHFFFAOYSA-N 481.335 4.654 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Br)c(Br)c1 587889795 YLHNKBZOLOFKQM-UHFFFAOYSA-N 476.983 4.624 30 1 JJEF CC(C)(C)OC(=O)NCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897574 KEXSXYLPDTZPFP-UHFFFAOYSA-N 453.391 4.790 30 1 JJEF CN(C)C(=O)c1ccc2c(c1)[C@](Cc1cccc(Br)c1)(c1ccc(C#N)cc1)NCC2 962938047 UPSSGTCGEDRJIV-SANMLTNESA-N 474.402 4.655 30 1 JJEF C[C@@H]1C(=O)[C@@]2(OC(=O)[C@H](C)[C@H]2C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21 1772618689 SPIGTURQZFHCFQ-VIXRJSHISA-N 452.591 4.650 30 1 JJEF COc1cc(NCc2cc3cc(Cl)c(OC4CCN(C)CC4)cc3nc2O)ccc1C#N 1857577105 WXTNBBYABWLYTK-UHFFFAOYSA-N 452.942 4.559 30 1 JJEF CC1=C(C(=O)OCc2cccnc2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 1857774626 PIWXGIRXSJMGHN-OAQYLSRUSA-N 453.336 4.555 30 1 JJEF CCCC=CC(=O)CCc1cc(C[C@@H]2C[C@@H](CNC(=N)N)C=C[C@H]2OC)c(O)c(OC2CCCC2)c1 2356350892 MBYRTSKSPVMUMI-AOJNWGRGSA-N 497.680 4.804 30 1 JJEF CCCCCCCCCCO[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@H](O)[C@]12O)[C@@H]1[C@@H](C[C@H]3C)C1(C)C 2356540536 AXDIYVFJMQKUET-YEYFIXQXSA-N 488.709 4.980 30 1 JJEF C[C@]12C[C@H](OC(=O)C=Cc3ccccc3)[C@]3(C)[C@H](CCC[C@]34CO4)[C@]1(C)CC[C@@]1(COC(=O)C1)O2 2356649052 XQGYANBBQXYPGU-PTMNFMGBSA-N 480.601 4.852 30 1 JJEF N#Cc1ccc(-c2ccc(OC[C@@H](O)CN3CCCN(Cc4cccc(O)c4Cl)CC3)cc2)cc1 45189280 MHSBGPPDPVSUPT-VWLOTQADSA-N 492.019 4.532 30 1 JJEF N#Cc1c(Cl)c(Cl)c(C(C(=O)c2ccc(Cl)cc2)=C2NCCN2)c(C#N)c1Cl 45388900 ASWVTNXCWZJRDE-UHFFFAOYSA-N 452.128 4.788 30 1 JJEF N#Cc1c(-c2ccccc2F)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N 103134569 JNEFIXUYESYIHL-KVAAJVFYSA-N 499.509 4.715 30 1 JJEF C[N@+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2 254086022 CSYZZFNWCDOVIM-XSCYCRSJSA-N 484.616 4.996 30 1 JJEF in-man O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cc2)nc1C(F)(F)F 587118928 RYEREUZFZRMGCJ-UHFFFAOYSA-N 459.281 4.958 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2-c2ccc([N+](=O)[O-])cc2C#N)N1 587747690 PKDOTVQLPPWEEI-GTJPDFRWSA-N 455.287 4.782 30 1 JJEF COc1ccc(/C(C)=N/Nc2ncc(Cl)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)cc1 653794429 PIEVBMFAJQTCOW-CEXCAOCRSA-N 493.999 4.775 30 1 JJEF CS(=O)(=O)N1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1Cl 1772628183 MXRNXMLXVSREKL-FQEVSTJZSA-N 491.903 4.709 30 1 JJEF COc1nc2ccc(C#N)cc2cc1[C@H](c1ccco1)[C@](O)(CCN(C)C)c1cccc(F)c1 1857763735 VVJFQTLKTBIKLL-VPUSJEBWSA-N 459.521 4.819 30 1 JJEF O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(C3CC3)cc2)no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c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C 19360885 ZMVFPDSYCFNQEK-IWHLBADBSA-N 461.650 4.991 30 1 JJEF CCOc1cc2c(/C(O)=N/c3ccc4c(c3)OCO4)cn(CC(C)C)c(=O)c2cc1OCC 20104731 BDIFGXWZRXUIPJ-UHFFFAOYSA-N 452.507 4.820 30 1 JJEF COc1cccc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)n1 95581857 FYAPKCAABMNDDY-UHFFFAOYSA-N 464.528 4.678 30 1 JJEF C=CCn1c(=O)c([C@H]2C3=C(CCCC3=O)Oc3c2c(=O)oc2ccccc32)cc2ccccc21 103166666 SYXLBTQONZMLAE-QHCPKHFHSA-N 451.478 4.825 30 1 JJEF N#Cc1cc(Cl)nc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c1 653664388 ZPZZDUZWJYDYLH-UHFFFAOYSA-N 456.889 4.927 30 1 JJEF N#CCC[C@@]1(c2ccc(C(F)(F)F)cc2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962623045 BCXZRWKHRCANRM-MJGOQNOKSA-N 458.358 4.750 30 1 JJEF CCCCCCCCCCC(=O)N1CCN(C(=O)[C@H]2Sc3ccccc3N(CC)C2=O)CC1 1772634426 AWQBNIASSUDXKN-XMMPIXPASA-N 473.683 4.715 30 1 JJEF Cc1cc(C#N)cc(C)c1Oc1nc(=NC2CCN(Cc3ccncc3)CC2)[nH]c2c1CCCC2 1857554830 FCLSFIPJKQGFST-UHFFFAOYSA-N 468.605 4.530 30 1 JJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](Sc1ccc(OC)cc1)C1=CCOC1=O 1857653152 DAAVXDNWMZPCBH-ALJJLJGBSA-N 472.647 4.771 30 1 JJEF C=C[C@]1(C)CC[C@](C)(C(C)C)c2c1cc1c3c(c[nH]c23)C[C@@H](CO)NC(=O)[C@@H](C(C)C)N1C 14618081 XNACPAMJJMTHKP-GGQNTOLOSA-N 451.655 4.813 30 1 JJEF biogenic,in-vitro COc1cccc(N2C(=O)N(C)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 28704542 CHWCVBBTOICABI-UHFFFAOYSA-N 480.568 4.667 30 1 JJEF NCCCCC/N=C1\Nc2ccccc2[C@H](CC(=O)NCc2ccccc2)N1c1ccccc1 45337463 VWVALUBNUMXGMA-SANMLTNESA-N 455.606 4.851 30 1 JJEF CCCOC(=O)[C@@]1(OC(=O)CCC)[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 118933985 NZSBJAINKIQSMM-DGAWKMIRSA-N 490.612 4.639 30 1 JJEF C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)C[C@H](C)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 169293004 JVHIPYJQMFNCEK-JYQBMYIRSA-N 477.645 4.623 30 1 JJEF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c12 587167739 BZAUDEBWMDOSJX-UHFFFAOYSA-N 463.480 4.637 30 1 JJEF COc1ccc(-c2nn(CCC#N)cc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587764849 RMXXCQGXUVBDCI-PSLXWICFSA-N 469.358 4.998 30 1 JJEF C[C@H](CCC=C(CO)CO)[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]1CC3 2356728564 NCWPXHMUBMRCHV-HVVBKYELSA-N 486.693 4.782 30 1 JJEF N#Cc1cc(-c2ccoc2)c2ccc(COc3cccc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)n3)cc2c1 13606264 PMSCUEMREYJDHK-KWTBFXGESA-N 454.482 4.668 30 1 JJEF C/N=C(/N)c1cccc([C@@H]2Oc3ccccc3N(CCCCCN3[C@@H](C)CCC[C@H]3C)C2=O)c1 13834506 ULAGMSSZKBSTNR-UZINWLIJSA-N 462.638 4.922 30 1 JJEF C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@H](O)C1)O2 27657412 ZKIKAHJTOCTYNQ-XXOJICIZSA-N 498.660 4.894 30 1 JJEF CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1O/N=C(\N)C1CC1 113478398 BLKNABHDNQPDEA-OOAXWGSJSA-N 483.560 4.863 30 1 JJEF CCN1CC[C@H](/N=C/[C@H](C=N)c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)C1 221248422 GGNLVHVSLAECJE-GGSWSFCBSA-N 499.541 4.583 30 1 JJEF CCCCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341643 ZJMYJFIMPMAWEI-NAYZPBBASA-N 497.563 4.811 30 1 JJEF C=CCNc1nc(N)c([C@@]2(c3ccc(C)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587853857 SBQQCNOBRJSLLH-PSLXWICFSA-N 487.442 5.359 30 1 JJEF Cc1cc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)ccc1B1OC(C)(C)C(C)(C)O1 963191184 YQUOTUNLXUUVBA-YLJYHZDGSA-N 495.734 4.655 30 1 JJEF COc1nc(C)ccc1C(=O)Nc1cc(C#N)c(F)cc1N1CCC(Oc2ccc(F)cc2F)CC1 1857541241 MUNCFDCOBPNWCG-UHFFFAOYSA-N 496.489 4.988 30 1 JJEF CC1=C(C(=O)OCc2ccccn2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 1857771122 CJWUIYFIYAQRSM-NRFANRHFSA-N 453.336 4.555 30 1 JJEF C=C1[C@H]2C[C@H](OC(=O)CC)[C@]3(C)CC[C@H]([C@H](C)[C@H](OC(C)=O)C[C@@H]4O[C@@]4(C)[C@H](OC(=O)CC)C2)[C@@H]13 2356761505 MIPIXBIFUCMHPL-XNXZCSSESA-N 490.637 4.758 30 1 JJEF CN(C)C=Nc1nc2c(Br)ccc(Br)c2cc1C(=O)NCC(C)(C)C 263590636 DKMBXMQTKBJHHU-UHFFFAOYSA-N 470.209 4.757 30 3 JJEF COc1cc(OC)cc(C(=O)O[C@@H]2C=CC(=O)[C@@]3(CC(=O)O[C@@H]3/C=C(\C)CCC=C(C)C)C2)c1 28566913 CKSCNGMTUPUUIT-RSORZQJKSA-N 468.546 4.753 30 1 JJEF CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)C=CC(=O)C(C)(C)[C@H]1C[C@@H]3O 95914910 LKBSFVITHXLCDA-KHEOSNOKSA-N 470.694 4.923 30 1 JJEF C=C1CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C 100826087 FFMVHFPLIIYYNC-JEHSXBHUSA-N 486.693 4.953 30 1 JJEF endogenous,in-man Cc1ccc(-n2c(O)c(/C=N/c3ccccc3-c3n[nH]c(=S)[nH]c3=O)c3ccccc3c2=O)c(C)c1 169689140 QHIWPOYQRPYUKP-CCVNUDIWSA-N 495.564 4.872 30 1 JJEF CCCCCCCCCCC[C@H](O)CCC[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H]1CC=CC(=O)O1 238739684 MAFFAPOMVRVAEP-ZLFMQQKDSA-N 456.664 4.563 30 1 JJEF CCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1I 587894883 GCWBRKBDEZDMNY-UHFFFAOYSA-N 488.152 4.707 30 1 JJEF COC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]1c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906715 PMRZMWLVJREHHJ-CJFMBICVSA-N 455.938 4.672 30 1 JJEF O=C1C[C@H](c2ccccc2)C[C@@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)/C1=C\Nc1ccccc1 962890099 BPZTYCMVVIPTAC-WCXKYFMQSA-N 456.517 4.763 30 1 JJEF O=C(CCCCCCn1cc(-c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)nn1)NO 1772599331 PCKCQQLBJXBCNU-UHFFFAOYSA-N 483.935 4.880 30 1 JJEF COCCNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 1772656403 ZGMOSCYKGUXQTK-JOCHJYFZSA-N 498.461 4.533 30 1 JJEF N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2ncc(F)cc2F)c1 1857539042 JZPCETJMMYVSSD-UHFFFAOYSA-N 470.426 4.810 30 1 JJEF Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC([C@H](F)c3cc(F)ccc3F)CC2)c1=O 1857569391 FDRIUMFJBSBUGD-DEOSSOPVSA-N 480.490 4.715 30 1 JJEF CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C(=O)OC)c2)cc1 1857593707 FDSCLXYXRNRZCN-LFIBNONCSA-N 457.592 4.960 30 1 JJEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)[C@H](O)[C@@]21C)[C@]1(C)CCC(=O)[C@H](C)[C@@H]1CC3=O)[C@H](C)C(=O)O 2356411604 UHOSLQZZSSOKBP-BJATWSQTSA-N 484.633 4.547 30 1 JJEF CC1=C(C)C(=O)O[C@H]([C@H](CO)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 2356605584 LFCKJIJHZMZCDM-UOQCAWQWSA-N 456.623 4.606 30 1 JJEF Cc1cc(C)cc(NC(=O)N(CCN2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)c1 28649837 QHDWECHIZQEQSB-ZAUBLBLQSA-N 472.633 4.586 30 1 JJEF C#CCN1C(=O)[C@]2(O[C@@H](COc3ccccc3)CC3=CCC[C@H]32)c2c(Br)cccc21 66156707 YUMHUODANKXOKJ-UMEGOILYSA-N 464.359 4.829 30 1 JJEF CCCc1cn([C@H]2C[C@@H]3O[C@@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(C#CCc3ccccc3)cc2)nn1 95796001 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C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC[C@@H](C)OC(C)=O)[C@@H]2C 2356830350 JHCPVFZPASTLDV-DWFNOWKESA-N 472.622 4.877 30 1 JJEF C=CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 2383101 WMYADNCASMICOB-UHFFFAOYSA-N 454.625 4.511 30 1 JJEF N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(F)cc2)C(=O)c2ccc3ccccc3n2)cc1 28564790 XCXMUQZTMJHHML-UHFFFAOYSA-N 490.542 4.770 30 1 JJEF O=C(NO)[C@H]1C[C@@]12C[C@H](c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O 40860875 ULZGDYWMSFUARP-YRKKDBSBSA-N 479.536 4.554 30 1 JJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 82230840 LCCJAQQCXJHBLP-OORSRTGKSA-N 451.441 4.722 30 1 JJEF C/N=C(\N)Nc1cccc(CCCCCCC[C@H](O)CC(=O)CCc2ccc(OC)c(OC)c2)c1 85596201 QFUALTBVMHXIRI-DEOSSOPVSA-N 483.653 4.896 30 1 JJEF biogenic,in-vitro CC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(=O)c3ccccc3)C(=O)/C(C)=C/[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@@H]12)C3(C)C 198804603 KXWUYCUPBXTAIE-ZCBYPNIXSA-N 480.601 4.909 30 1 JJEF in-vitro C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)C=C3[C@@H](OCC)O[C@@H](OC(C)=O)[C@]32[C@@H](OC)C[C@H]1C 238785789 TWFKTSOJWWQSLG-UZWHYICYSA-N 476.610 4.716 30 1 JJEF CCOc1ccc([C@]2(C=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OCC 587350119 RDMIFWWSSLJLNG-AHWVRZQESA-N 450.462 4.782 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C=Cc1cc(Br)ccc12 587685437 RBJUYTFWYNQSEI-OVWNDWIMSA-N 451.133 4.724 30 1 JJEF Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)/C(=C\Nc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21 963524135 IVZZDSQAORQKEB-WMRKPNJOSA-N 494.469 4.754 30 1 JJEF CC[S@](=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772576917 ABWOANZOKUMITI-JXNPFXPLSA-N 487.503 4.935 30 1 JJEF COc1cc2oc(-c3cccc(NC(=O)c4cccc(C#N)c4)c3)cc(=O)c2c(OC)c1OC 1857554086 CFLOTEDEKMOHME-UHFFFAOYSA-N 456.454 4.610 30 1 JJEF CN=C1C[C@H]2O[C@@](C)([C@H]1OC)n1c3cc(OC)ccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356307530 ZXQPCJUWQQAWKY-LJQNWDROSA-N 494.551 4.845 30 1 JJEF C=C1[C@@]2(C)CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H](CC(=O)OC)[C@@H]12 2356612175 WEPYJXOMBJYAIB-NWTOMHORSA-N 470.562 4.562 30 1 JJEF C=CC=CCC(=O)N1CC[C@]23c4ccccc4N[C@@H]4Nc5cccc6c5[C@]42CCN([C@@H]6[C@H]2OC2(C)C)[C@H]13 2356813812 BUSZTTGPPRHCRZ-RBPVOTBJSA-N 494.639 4.668 30 1 JJEF COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1C#Cc1cccnc1 14945480 KGFORDNNCJDBDU-UHFFFAOYSA-N 466.497 4.679 30 1 JJEF C=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]21C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC(C)=O 49872048 IRJWZEBOFGAWIF-KHBQPQIGSA-N 478.670 4.925 30 1 JJEF CNC(=N)Nc1cc(CC/C=C/C(=O)C2(Cc3ccc(O)c(OC)c3)CCCC2)cc(OC)c1O 85597098 IFPUYXJBQQTGIU-WEVVVXLNSA-N 481.593 4.542 30 1 JJEF biogenic,in-vitro CCCCC(=O)O[C@]1(C(=O)OCSC)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 299804573 GSJFHUPIQRXWMY-DAEOAGIASA-N 492.678 4.825 30 1 JJEF CC(C)(C)OC(=O)N1CCC([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587583045 PVPMGAMONMULAR-LVXARBLLSA-N 464.518 4.653 30 1 JJEF Cc1c(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c(O)cc(C(=O)O)nc12 587886618 NSCWCMHDJONIMM-UHFFFAOYSA-N 477.731 4.618 30 1 JJEF COc1c(C(=O)C=Cc2ccc(O)cc2)c(O)c(CC=C(C)C)c2c1[C@H](OC)[C@H](O)C(C)(C)O2 2356589620 LLCOWFPCADXBOH-UIOOFZCWSA-N 468.546 4.731 30 1 JJEF O=C1C(Cl)=C(Nc2cc(F)c(F)c(F)c2)C(=O)c2nc(-c3ccccn3)c(-c3ccccn3)nc21 40393610 CIXOICOZCRAJHE-UHFFFAOYSA-N 493.832 4.959 30 1 JJEF O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2)SC1=S 66260171 HCTLQAWAUXHOMZ-KKJJYVQDSA-N 488.384 4.631 30 1 JJEF N#C[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587338198 CUKDYUOPKDVQEW-PRRYLYCMSA-N 486.499 4.811 30 1 JJEF COc1cc2c3c(c1)O[C@]1(C[C@]4(C)C(=O)CC[C@@H]4[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]41)[C@@H](C2)C3=O 587446902 HRFHILFUPCFBRT-PTYFYVDESA-N 460.570 4.892 30 1 JJEF CC(C)n1cc([C@@]2(c3ccccc3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C#N)c1=O 587595582 PARJSLBEMICLFY-SVEHJYQDSA-N 494.503 4.617 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(I)cc2)N1 587738627 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N#Cc1c(NC(=O)c2cc(OCCN)ccc2Cl)sc2c1CC[C@@H](c1ccc(O)cc1)C2 103258783 YXCSQOYSLFWESC-OAHLLOKOSA-N 467.978 4.841 30 1 JJEF O=C1c2ccccc2C(=O)c2c1ccc1nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c21 586911223 WTSXWYUXIMPOPV-XMMPIXPASA-N 456.542 4.988 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1C(=O)NC1CCCCC1 587893766 CHLDBXMZHMODQI-UHFFFAOYSA-N 461.364 4.905 30 1 JJEF CC(C)(C)OC(=O)n1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc(F)ccc21 587895687 JMXWYRYCDMQTRL-UHFFFAOYSA-N 476.335 4.976 30 1 JJEF COC(=O)c1cc(Cl)c(I)c(C#Cc2cc(Cl)ccc2OC)c1 587917491 KXNYXVIAGMTILP-UHFFFAOYSA-N 461.082 4.793 30 1 JJEF N#Cc1cccnc1Oc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1 962700230 QAURESWAKCJAAM-PMACEKPBSA-N 457.383 4.592 30 1 JJEF COc1ccc(Cl)c2c1CCN[C@@]21/C(=C/Nc2cccc(C(=O)O)c2)C(=O)c2ccccc21 963258621 PNGFNXISWBQBQL-KPLKGUCASA-N 460.917 4.628 30 1 JJEF CCn1nc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)cc1C 1857544095 HTVWAMIPSYFMHN-UHFFFAOYSA-N 465.504 4.661 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2356458285 KHHCHMMZQMHIEE-WGIRTHLLSA-N 494.632 4.625 30 1 JJEF CC(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)[C@]2(C[C@@H]3[C@H](CC[C@]3(C)O)[C@@](C)(O)C2)C1=O 2356604627 BMTORNFHNMDAAJ-YVNHAIRRSA-N 472.622 4.547 30 1 JJEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1(C)C[C@H]3OC(=O)[C@@]3(C)C[C@]21O 2356610988 FARDJVHVELJYJS-YRQUQQCESA-N 484.677 4.978 30 1 JJEF C/C(=N\NC(=S)Nc1ccccc1)c1cccc(/C(C)=N/NC(=S)Nc2ccccc2)n1 5741805 MZQGSCORBLNOGN-ODBZBXGJSA-N 461.620 4.503 30 1 JJEF C=CC[C@@H]1C=C[C@H](Oc2ccc(OC)cc2)[C@@H](COC(=O)c2ccc(Br)cc2)O1 8019336 PZKQQMDZZPWIHO-BAGYTPMASA-N 459.336 4.962 30 1 JJEF CC(=O)/C(=C\[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12)C(=O)c1ccccc1 27086707 OOJYNDKZILLIRI-SCGOOFQHSA-N 470.521 4.982 30 1 JJEF COCCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2cscn2)cc1 96176768 HSYIIHLSZLYZAZ-QHCPKHFHSA-N 478.570 4.960 30 1 JJEF C#CCN(C)CCOc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@@H]23)cc1 96922873 PDAOTPDEVILGRQ-GDHIHDRFSA-N 459.630 4.947 30 1 JJEF CCCC1=CC(=O)C=C2CC[C@@H]3[C@@H]4C[C@H](C)[C@](OC(=O)CC)(C(=O)O)[C@]4(C)C[C@H](O)[C@@]3(F)[C@@]12C 253637183 SCKLKYBJRUIRCX-IZQKYBENSA-N 476.585 4.550 30 1 JJEF N#Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)cc1 261093141 DVBIYRUFMRQOAP-LSNLESRRSA-N 459.590 4.845 30 1 JJEF O=C1C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 299816928 YZEQPNUGMMMGSM-SSMJEZSLSA-N 458.983 4.821 30 1 JJEF C=C([C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)[C@H](O)C[C@H](C)[C@@H]1C[C@@H]1C 2356803480 XDGUEPMQWOUAGM-WBVXKCNDSA-N 458.683 4.755 30 1 JJEF CO[C@]12C=C3C(=O)c4c(O)cc5c(c4O[C@]34[C@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O)C(C)(C)[C@H](C)O5 95915104 SUWIPAHXRGKUCP-XZUMMSJGSA-N 494.584 4.583 30 1 JJEF biogenic,in-vitro 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456.615 4.622 30 1 JJEF CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1C#C[P@](=O)(O)C[C@H](O)CC(=O)O 26674773 VISFSRKRBNQZBE-GOSISDBHSA-N 461.470 4.724 30 1 JJEF CCCCCCCCCCCCCCON(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1 34799874 HRNIVSOLWXFPBW-UHFFFAOYSA-N 472.648 4.824 30 1 JJEF COc1ccc(/C=C2\CN(C(=O)CCSCCS)C/C(=C\c3ccc(OC)cc3)C2=O)cc1 40379791 ZMNXZFMXQVOXEG-YHARCJFQSA-N 483.655 4.635 30 1 JJEF N#Cc1cccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)c1 49034228 YTRJTOGKRDTLFL-UHFFFAOYSA-N 460.501 4.919 30 1 JJEF CCC(CC)C(=O)Nc1ccc(N2CCN([C@H](C(=O)N(CC)CC)c3ccccc3)CC2)c(C#N)c1 72179734 IGHCWRBEVYPRSJ-MHZLTWQESA-N 489.664 4.665 30 1 JJEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1 221005870 PXCGKPGRIURDDV-UHFFFAOYSA-N 482.510 4.649 30 1 JJEF Cn1nc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587129028 AUVCXFXGBCBTLN-UHFFFAOYSA-N 451.824 4.700 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nnc(S)n2Cc2ccccc2)o1 587895123 AYSXXJGWQKTHCX-UHFFFAOYSA-N 497.407 4.892 30 1 JJEF 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C=CC[C@@](C)(N)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587257771 LWJCKLFKONNNKT-AREMUKBSSA-N 455.470 4.595 30 1 JJEF CC(C)(C)OC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C=O 587880905 GOLKHOWHKOUHHC-UHFFFAOYSA-N 461.345 4.863 30 1 JJEF CN(C)[C@H]1CCc2[nH]c3ccc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cc3c2C1 587886952 WVYBHBSCBOPFDF-IBGZPJMESA-N 454.401 4.604 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c1 587905331 QSRCFWXIMMATBM-SFTDATJTSA-N 471.937 4.590 30 1 JJEF O=C1/C(=C/Nc2ncc([N+](=O)[O-])s2)[C@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccccc21 963106795 LNEXJEBONJFTJH-PMABOMALSA-N 473.341 4.940 30 1 JJEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4OC(=O)CC=CC4=C(C)[C@@H]3CC[C@]12C 2356443889 CNWDLTNXJPRUTP-IZNJUJPYSA-N 452.591 4.914 30 1 JJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@H](OC(=O)C=C(C)C)[C@@]21C 2356662444 QQJCMJHTWPMGCB-GFHANXBGSA-N 460.611 4.951 30 1 JJEF C=CC=CCC(=O)N1CC[C@]23c4ccccc4N[C@@H]4Nc5cccc6c5[C@]42CCN([C@@H]6[C@@H]2OC2(C)C)[C@@H]13 2356813813 BUSZTTGPPRHCRZ-WJCYJBJQSA-N 494.639 4.668 30 1 JJEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)c(Br)c1 20562072 XIMQUSOZPDHTBI-RJSBAYLJSA-N 494.357 4.995 30 1 JJEF CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC(=O)C(O)=C1OCC(C)=O 43677152 RICBOIUFRFESCW-OFNKIYASSA-N 470.603 4.672 30 1 JJEF CCOC(=O)CCCOc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1 71340975 YZGHFVCJYIWMEB-DHZHZOJOSA-N 463.324 4.782 30 1 JJEF CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCCCc3ccnc(N)c3)c2)[C@@H](O)CCCC1 85632071 WEVAERHSCXSXFD-CBRSEMLDSA-N 480.649 4.645 30 1 JJEF biogenic,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]2C[C@H]4[C@H](OC[C@@H]4C)[C@@H](C)O2)[C@@]13C(=O)O 101487727 MRWGDKAZJARYTL-POZVUWSDSA-N 486.649 4.714 30 1 JJEF CCCN(C(=O)N[C@@H](CSCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2)c1 103242663 BBRQIKJFDGUDBV-QHCPKHFHSA-N 484.593 4.630 30 1 JJEF 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103194788 LHQXKFJPOPJEKE-LWTODMHQSA-N 451.511 4.689 30 1 JJEF Cc1cc(Br)c(Nc2nc(C#N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1 299829705 VDGGBAOCXWTMSJ-UHFFFAOYSA-N 485.143 4.936 30 1 JJEF N#CC[C@@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324075 OUMGASFTMXIOOX-UNMCSNQZSA-N 453.267 4.857 30 1 JJEF Cc1cnc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c(C)n1 1857561255 LUKPBHSFDLYBBY-UHFFFAOYSA-N 463.488 4.543 30 1 JJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@H](OC(=O)C=C(C)C)[C@]21C 2356662446 QQJCMJHTWPMGCB-WUDGPMMQSA-N 460.611 4.951 30 1 JJEF C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 3965256 OQRFYDOAQDEDPP-RROQMOBYSA-N 490.652 4.753 30 3 JJEF CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2ccccc2F)[C@@H]1CO 95877541 XQNYCKPEJLVICY-XZZVZQAVSA-N 456.521 4.770 30 1 JJEF N#Cc1cc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2cc1C#N 587237402 ITEOEGHSTRCPEG-UHFFFAOYSA-N 489.535 4.851 30 1 JJEF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c2c1 587649959 NQMVEEWDKCIQFE-UHFFFAOYSA-N 459.261 4.606 30 1 JJEF CC1=C(SCCO)C(=O)c2ccccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587842359 FGDPBIDLQIVLQI-AMXDTQDGSA-N 462.384 4.562 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F 587891437 DXXOYOAVQFYKNW-UHFFFAOYSA-N 497.260 4.817 30 1 JJEF COc1cc2c(cc1OC)[C@](c1ccc(B3OC(C)(C)C(C)(C)O3)cc1)(C(F)(F)F)N(C)[C@@H](C)C2 962628312 HESNZBDOQCCRBI-IVCQMTBJSA-N 491.359 4.685 30 1 JJEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CC[C@@H]4CCCC[C@@H]4C3)cc2)nc1C 1857566540 JKFLGYVRWIUTBI-ADQVONPGSA-N 468.671 4.607 30 1 JJEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(O)=C(/C(C)=N/c3ccc(Cl)cc3)C(=O)[C@@]12C 82052656 USIFVLDNEUXUNK-XHURPTSCSA-N 453.878 4.984 30 1 JJEF C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)CCCC[C@H](C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 95603137 SVWVSSPUNRWDFH-JOHUNUQRSA-N 493.685 4.939 30 1 JJEF COCCOc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2nc(C)no2)cc1 96176487 DYBPAHFFPBOBRH-QFIPXVFZSA-N 491.544 4.585 30 1 JJEF CC[C@@H](C1=C(O)O[C@@H]2CCCC[C@@H]2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 100781600 GEJAIAYRQKUFAQ-BHIFYINESA-N 466.559 4.780 30 1 JJEF CCc1cc(CC)c(-c2nnc([C@@H]3CCOC3)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150235367 VTIBLYQACZSGCX-XMMPIXPASA-N 483.616 4.992 30 1 JJEF CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)[C@@H]1C(=O)O[C@@H]2CCCCCC[C@@H]2C1=O 169714821 VMOMGKUDELVRCK-RCTAOEEJSA-N 494.613 4.934 30 1 JJEF C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1 195436452 OQRFYDOAQDEDPP-HWDNAVSUSA-N 490.652 4.753 30 1 JJEF C=C[C@](C)(O)CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@H](O)[C@H](OC(=O)/C(C)=C\C)C[C@]12COC(C)=O 238772567 NPSGFTYOQIQFJQ-AEGNYRJRSA-N 462.627 4.504 30 1 JJEF COc1ccc(OCCCCOc2cc([C@]3(C#N)CC[C@@H](C(=O)O)CC3)ccc2OC)cc1 299827219 ZKSBAKDUMFZUDF-KQODVJPSSA-N 453.535 4.978 30 1 JJEF COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc(NC(=O)c3ccccc3)cc2)nn1 1857774350 GROBEHRPLIFDPI-CMDGGOBGSA-N 468.513 4.709 30 1 JJEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@@H]2[C@H]1O 2356308355 OIPJOCPTFAXXJP-RIZXTNPESA-N 476.683 4.566 30 1 JJEF CC(=CC(=O)O)[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@@H](Cc2ccccc2)NC1=O 2356719669 DOQUTTPLROOETE-NDIQIJDYSA-N 477.601 4.774 30 1 JJEF C=CCN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc23)[C@]2(C(=O)OCC)CCCCCC=C12 203464775 MTYQIRHDKNJCDS-FUFSCUOVSA-N 474.601 4.888 30 3 JJEF CC(C)(C#N)CCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358402 UZIIQDCCNNDFDK-HSZRJFAPSA-N 450.535 4.597 30 1 JJEF N#Cc1c(-c2ccc(I)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587622724 SDBNQYJEIGAFKZ-UHFFFAOYSA-N 463.076 4.950 30 1 JJEF COc1ccc2c(c1OC)[C@]1(/C(=C(\C)Nc3ccccn3)C(=O)c3ccccc31)N(C)[C@@H](C)C2 962637017 OFAFRLFRYNKDFA-BKUILWAMSA-N 455.558 4.801 30 1 JJEF CC1=C[C@H](C[C@H](C)[C@@H]2CC[C@]3(C)C4=C(C(=O)C[C@]23C)[C@]2(C)C(=O)C[C@@H](O)C(C)(C)[C@H]2CC4=O)OC1=O 2356420407 ZMVIZCUVIDSYNR-MOLWOSDQSA-N 496.644 4.532 30 1 JJEF COC(=O)/C(=C\C(=O)c1ccc(Br)cc1)NN=C(c1ccccc1)c1ccccc1 1636677 QOGIMCRHQFGYQR-LTGZKZEYSA-N 463.331 4.731 30 1 JJEF CC[C@@]1(c2cccc(Oc3cc([C@@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O 13281167 MHNMEERHZSPWFL-IZLXSDGUSA-N 471.605 4.596 30 1 JJEF N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 72103691 IRYQVDIRGXDMSE-DEOSSOPVSA-N 464.491 4.956 30 1 JJEF COc1cccc(CN2CCC(C#N)(CNC(=O)c3cc(CC(C)C)n(-c4ccccc4)n3)CC2)c1 72123419 RVDYVDUQVFHECF-UHFFFAOYSA-N 485.632 4.615 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 257533830 ROWFSYNHZPRCKO-HSGDWXCVSA-N 484.589 4.785 30 1 JJEF C#CCNC(=O)c1ccccc1[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587753955 IKSCCUHRJSYYTR-MRDQGFSESA-N 477.377 4.777 30 1 JJEF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CCCC#N)c1ccc(I)cc1 963611890 RAOUMPXATKRUCA-QRQCRPRQSA-N 476.358 4.780 30 1 JJEF C=C[C@]1(C)CC(=O)C2=C(O[C@@H]3O[C@](C)([C@@H]4C[C@@H]5[C@](C)(O)CCC[C@]5(C)CC4=O)C(=O)[C@@]23C)[C@@H]1C(=C)C 2356400424 YZYHXAZQLLZJAL-ZCAWWVSESA-N 496.644 4.855 30 1 JJEF COC1=C[C@]2(C=CC1=O)C[C@H](C)[C@@H](C)[C@H](OC(=O)c1ccccc1)c1cc3c(c(OC)c12)OCO3 2356589290 WPXTWXJHZNOHEL-UXFHHVGXSA-N 476.525 4.905 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C=CC(=O)[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 3978209 IYBDWVUOOFQLSF-LEDOWCESSA-N 482.573 4.561 30 1 JJEF in-vitro C/C(=N\OCCF)[C@H](Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O 28702642 RFUAMNVBTKKVMN-MMOHFDRGSA-N 458.461 4.973 30 1 JJEF COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CC2CC2)N[C@@H]1c1ccc(Br)cc1 66139625 IDDZHJOTLXVJEM-JOCHJYFZSA-N 468.395 4.809 30 1 JJEF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCCCc1ccc(O)c(/C=N/O)n1)CC2 95574621 OKSPDBSTEZCWNM-JPXQZSQPSA-N 475.589 4.973 30 1 JJEF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Br)c(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C 95605630 MOMUFKSOCOPXAG-GJZGRUSLSA-N 490.362 4.825 30 1 JJEF C[C@]1(c2c(N)c(C#N)cn2-c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343523 UFMBXRUVXZXPGP-HOFKKMOUSA-N 498.470 4.958 30 1 JJEF CCOc1cc(NC(C)C)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877765 FVIQMBLPXTVOMD-UHFFFAOYSA-N 464.349 4.831 30 1 JJEF CC(C)(C)OC(=O)c1nc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881512 NNVJQYZUAUANTG-UHFFFAOYSA-N 453.753 4.708 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(O)cc(C(F)(F)F)c2c1 587891421 DBDBUOOMRFGEJP-UHFFFAOYSA-N 453.247 4.976 30 1 JJEF N#Cc1cnc2sc([C@@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)cc2c1Cl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c1ccc(Cl)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 6013605 LVGVNTOZYKKMBY-UHFFFAOYSA-N 461.771 4.513 30 1 JJEF CCC[C@]12c3c4ccc(OC)c3O[C@@]1(C)C(=O)C=C[C@@]2(OCCCc1ccccc1)[C@@H](NC)C4 27412024 JIZBEENYXGKATF-FWDASRDPSA-N 461.602 4.555 30 1 JJEF N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Oc2ccccc2)cc1 28529954 YUYWSKXPXLUJNA-UHFFFAOYSA-N 466.545 4.781 30 1 JJEF CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 40165283 LFUDDCMNKWEORN-ZXEGGCGDSA-O 494.630 4.988 30 1 JJEF endogenous,in-man CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(F)(F)F)CC3)cc2)c1 82064265 DENOYGLFWMVMDR-XMMPIXPASA-N 472.555 4.807 30 1 JJEF O=S(=O)(/N=C(\O)Nc1cc(Cl)ccc1Cl)c1ccc(OCCN2CCCCC2)cc1 84634393 MUAFLZMNQWZFGX-UHFFFAOYSA-N 472.394 4.573 30 1 JJEF CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)cc1 118361491 KITAZNKMPXCMAF-UHFFFAOYSA-N 496.554 4.777 30 1 JJEF COc1cc(OC)cc(N(CC#Cc2cc(C)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 139503141 NZCCKKOANLHWDZ-UHFFFAOYSA-N 490.567 4.941 30 1 JJEF Cc1ccc(S(=O)(=O)OC[C@H]2CCc3nc4ccc(O)c5c4c(c3C2)-c2ccccc2C5=O)cc1 586994208 PTRKUFGGNFHNDP-KRWDZBQOSA-N 485.561 4.971 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(Cl)ccc1Oc1nc(N)c(C#N)cc12 587698842 OQMORGGNDKDANH-ZQJOYCHOSA-N 485.744 5.022 30 1 JJEF O=Cc1c(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)nc2ccccn12 587883211 BDDAPUWEHVHBFQ-UHFFFAOYSA-N 462.336 4.831 30 1 JJEF CCCn1c(C)nc2cc(C(=O)OC)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587888621 KRKIJDKZXOPIAK-UHFFFAOYSA-N 472.372 4.559 30 1 JJEF C=CC(C)(C)c1c(O)cc(O)c2c1O[C@]13[C@@H](C2=O)[C@@H](OC)[C@@H]2C[C@H]1C(C)(C)O[C@@]3(CC=C(C)C)C2=O 1857656768 JNNKLMOBGKRFKY-DPDSYEJXSA-N 496.600 4.629 30 1 JJEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CCC[C@@](C)(O)C(=O)C=CC(C)(C)O 2356604303 XCPRSBVYFBCRJC-MUUNZHRXSA-N 472.622 4.921 30 1 JJEF C=C1[C@@]2(C)CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@@H]12 2356612176 WEPYJXOMBJYAIB-PPZWFELCSA-N 470.562 4.562 30 1 JJEF COC(=O)[C@@H]1CCCN1C(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 2356732011 RQSJGCMQZQAWHV-MAZNYJEYSA-N 498.664 4.691 30 1 JJEF O=C(Nc1ncccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 43450449 RAONZHFWWCTJAB-UHFFFAOYSA-N 491.154 4.789 30 1 JJEF N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cc4cccc([N+](=O)[O-])c4[nH]3)CC1)C2 45229075 BPMUWSUKSIVDKG-UHFFFAOYSA-N 471.561 4.685 30 1 JJEF C[C@]12C[C@@H](O)[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(Cl)cc1 45253807 SLOCEPBVWZHMAZ-YKYJTSLNSA-N 471.037 4.804 30 1 JJEF COc1ccc(Cn2cc(CO/N=C/c3c(-c4ccc(C)cc4)nc4c(C)cccn34)nn2)cc1 96922868 QARCHJJYDCLGRA-RWPZCVJISA-N 466.545 4.817 30 1 JJEF CC1(C)CCCN1C(=O)c1ccncc1/N=C(\O)c1nc(C2CC2)ccc1Nc1cncnc1 148336200 QMKLURVIIRESHA-UHFFFAOYSA-N 457.538 4.539 30 1 JJEF CO[C@@H]1CCC[C@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1 1857572935 XWVPFMAEIFLCFQ-IDZRBWSNSA-N 468.645 4.983 30 1 JJEF CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](O)[C@@H](C)C[C@]3(OC(=O)C=Cc3ccccc3)C1=O)C2(C)C 2356735750 OMBNGHNNZSKBRK-UCDUQNTRSA-N 464.602 4.738 30 1 JJEF C=C(C)[C@@H](/C=C/C(C)(C)O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O 14813238 OUUMDNLSQJEMRV-UIPBEAETSA-N 454.519 4.580 30 1 JJEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 19723313 GNOWAMBDGUQXBD-HNQTVHNASA-N 470.522 4.698 30 1 JJEF CC[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(/C(O)=N/[C@@H](C)CCc3ccccc3)c2c1 20686283 RKRZQERQBKHDSI-FPOVZHCZSA-N 495.645 4.807 30 1 JJEF Cc1ccc(S(=O)(=O)OC[C@@H]2OC3(CCN(Cc4ccccc4)CC3)c3ccccc32)cc1 73169230 LNSDBQZKTBJDIA-SANMLTNESA-N 463.599 4.963 30 1 JJEF COc1ccc([C@H](C#N)c2c(Br)cnn(Cc3cccc4ccccc34)c2=O)cc1 73370552 HVMUYGQUZIFGKV-NRFANRHFSA-N 460.331 4.871 30 1 JJEF CCC#CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82084726 WJWFBVAXQOPSSK-JOCHJYFZSA-N 479.627 4.875 30 1 JJEF CC1(C)CC=C(c2cc(C3C[C@@](C)(CO)O[C@@](C)(CO)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 96168477 QELCUZODUVQCJI-KGPDTDBQSA-N 492.620 4.523 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H]3CO[C@@H](O)C3)[C@]12C 255253632 OIXCYABMOOFSNV-WRXBBOOSSA-N 456.623 4.833 30 1 JJEF N#C[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587338201 CUKDYUOPKDVQEW-VGTADKHUSA-N 486.499 4.811 30 1 JJEF COc1cc2c3c(c1)O[C@]1(CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(CO)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587449160 HYJWCEBFPHVYGM-QWCZNENPSA-N 462.586 4.686 30 1 JJEF COc1cccc([C@@](O)(CCN(C)C)[C@H](c2cccc(C)c2)c2cc3cc(C#N)ccc3nc2OC)n1 1857600680 FBTRWPDTMOGOQY-DGPALRBDSA-N 496.611 4.799 30 1 JJEF C=C[C@](C)(CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O 2356636003 RSOOPLQJKKOENX-QDWNJKFSSA-N 466.659 4.616 30 1 JJEF CC(=O)Oc1cc2ccc(=O)oc2cc1OC/C=C(\C)CC[C@H]1O[C@]1(C)CC[C@@H]1OC1(C)C 28103656 HWIOEAIITDCMDT-MSBFUFFFSA-N 456.535 4.939 30 1 JJEF COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1cc(OC)c(OCC(=O)O)c(OC)c1 29321891 JNJIZJBHTNTRPN-SOFGYWHQSA-N 454.500 4.800 30 1 JJEF NC(=S)N/N=C(/c1cc(Br)cc(C(=O)c2ccccc2F)c1)c1ccccc1F 145413202 CJQRVFLVSKNGST-XHPQRKPJSA-N 474.330 4.544 30 1 JJEF COC[C@H]1C(=O)O[C@H]2C[C@]1(C)OC[C@H]2[C@@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 255261498 QSAFWOIVMCIKKR-UHXKHVJZSA-N 468.634 4.894 30 1 JJEF CCCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CC)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 299810382 VHMBAKSKEJLNDR-GHOUWFDVSA-N 476.585 4.550 30 1 JJEF Nc1ccc(C/C(=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)O)cc1[N+](=O)[O-] 299839778 UDQBWENWZFKAGN-UCQKPKSFSA-N 466.306 4.703 30 1 JJEF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586936693 JOEKYTPLLXWQGU-KRWDZBQOSA-N 456.877 4.782 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc(I)c2)N1 587737227 DFDYBTHMHXJADA-ZMZPIMSZSA-N 485.138 4.884 30 1 JJEF CCN[C@H](c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)c1cccnc1 587885064 VAXGGRNFZRDTCA-RUZDIDTESA-N 452.385 4.798 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(I)c(F)c1F 587894906 HEXLQQNEUIBXIG-UHFFFAOYSA-N 480.079 4.587 30 1 JJEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CC#N)c1ccc(Cl)cc1Cl 963153595 VLPDOAYGXWKLAN-YWZLYKJASA-N 468.362 4.854 30 1 JJEF COc1cn([C@H](CC(C)C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N 1772607138 PDLAMRDOLIUATC-JOCHJYFZSA-N 493.947 4.973 30 1 JJEF CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)cc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 1857615718 HZEXQZAJGRFGLQ-PFQQOQBSSA-N 474.509 4.727 30 1 JJEF CC(C)=CCC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(O)C=CC(=O)C(CN2CCN(C)CC2)=CC1 1857628414 NHXSOFOQMLGTPM-CCNCKIRNSA-N 498.708 4.627 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 2356458282 KHHCHMMZQMHIEE-RSZROTTDSA-N 494.632 4.625 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3[C@@H]3CO[C@H](O)C3)[C@]12C 2356618913 OIXCYABMOOFSNV-KOGFHFLBSA-N 456.623 4.833 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C 3978118 YJXDGWUNRYLINJ-GJMKNLCBSA-N 482.573 4.561 30 3 JJEF in-vitro O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 40425295 SUSUDFJYOFEUFG-IEBWSBKVSA-N 494.979 4.881 30 1 JJEF Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C2CCCC2)C2=C1C(=O)CC(C)(C)C2 40949619 LZKNKGJVMIBSLT-RUZDIDTESA-N 487.522 4.702 30 1 JJEF CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2[C@@]12N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962775030 YWSFRZUQPHMQKQ-AVRWGWEMSA-N 471.475 4.856 30 1 JJEF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](COC(F)(F)F)(c2cccc(F)c2)N1 963187365 DJSMOAYHOONXOH-WBVHZDCISA-N 471.756 4.877 30 1 JJEF COC(=O)[C@@H]1O[C@@]12[C@@]1(C)CC[C@@H]3C(C)(C)OC(=O)CC[C@@]3(C)[C@H]1CC[C@@]2(C)C(=O)c1ccoc1 2356392543 FYEZJNFBGMOJIW-BRXNZGJXSA-N 472.578 4.727 30 1 JJEF CC(C)OP(=O)(OC(C)C)/C(I)=N/Nc1ccc([N+](=O)[O-])cc1 5842446 VVNVYPJCGGFPJG-DTQAZKPQSA-N 455.189 4.756 30 1 JJEF CC(=O)O/N=C1\CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21 36352042 MBPPUFICBXAATR-RMLRFSFXSA-N 455.514 4.955 30 1 JJEF CCCCCCCCCCCCn1nnc([C@H](C#N)C(=O)Nc2c(OC)cc(OC)cc2OC)n1 43273668 NUWAJXOGEPOGHV-FQEVSTJZSA-N 486.617 4.866 30 1 JJEF CCCCCCC[C@H](CCC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)CN=C(N)N)Cc1ccc(O)cc1 85510309 CXJBNYMHXIPXJH-DPMKMGRNSA-N 496.676 4.961 30 1 JJEF biogenic,in-vitro C=CCN(C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccccc2)c1 114346659 LCTWFROMTHUGEH-RUZDIDTESA-N 494.599 4.642 30 1 JJEF COc1ccc2c(c1OC)[C@](C)([C@@H](C#N)c1ccccc1F)N(C(=O)c1ccccc1N)CC2 963139612 LRWKGMUZRIFKTE-DCFHFQCYSA-N 459.521 4.646 30 1 JJEF COc1ccc2c(ccn2CCOc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c1 1857636157 YBBZZJRLVFMWIZ-UHFFFAOYSA-N 453.539 4.513 30 1 JJEF CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@@H]2c3cc[nH]c(=N)c3CC[C@H]2CO)c1 2356345659 WZAJMVHWZWIFTH-DCFHFQCYSA-N 496.648 4.716 30 1 JJEF C#C[C@@H](O)C=CCCCCCCC#CC(=O)CCC(=O)C#CCCCCCCC=C[C@H](O)C#C 2356523670 AJOPRXIPZYBVGM-VSGBNLITSA-N 462.630 4.693 30 1 JJEF COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=C\C(=O)c2ccc(Cl)cc2)cc1 96906770 MGLRDFCZTKNMTM-UUASQNMZSA-N 493.972 4.745 30 1 JJEF COc1ccc(CC/N=C(\O)c2cccc(-n3c(S)nc4cc(Cl)ccc4c3=O)c2)cc1OC 103964491 PASIMVLTQDLYEO-UHFFFAOYSA-N 495.988 4.892 30 1 JJEF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCCCCn1ccnc1/C=N/O)CC2 299819232 BCLNLHPADHWIJF-JMZGHDDKSA-N 462.594 4.917 30 1 JJEF CCCCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341647 ZJMYJFIMPMAWEI-UTOLSJPLSA-N 497.563 4.811 30 1 JJEF O=C(O)[C@H]1CCCN(CCO/N=C/c2cc3c(cc2-c2ccc(Cl)cc2Cl)OCO3)C1 1857611024 MEMUFJFJCYUYLY-BKUHRTFNSA-N 465.333 4.536 30 1 JJEF 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Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1nc2ccc(N(C)C)nc2[nH]1 98185405 CZSVTIQDFTUPMP-UHFFFAOYSA-N 479.588 4.967 30 1 JJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccc4c(c2)OCO4)[C@@]13C(=O)O 100929027 MVINOLJLBJYLSP-AVTDHKSRSA-N 494.584 4.887 30 1 JJEF CCCCCC(=O)Nc1ccc2nc(C(=O)N3C[C@@H]4C[C@@]45C3=CC(=O)c3[nH]cc(C)c35)ccc2c1 100950150 CCZQIWWQGDAYAR-JMQGSBJISA-N 468.557 4.884 30 1 JJEF Cc1ccc(NC(=O)C(=O)[C@H](C(=O)/C=C/c2ccccc2)[C@@H]2OC(=O)c3ccccc32)c(C)c1 102984574 YHYNNFTUUWTGOF-SEWXGZQPSA-N 453.494 4.621 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1 220136277 VJPIYDATIUHCBS-UHFFFAOYSA-N 462.384 4.576 30 1 JJEF CC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(=O)c3ccccc3)C(=O)/C(C)=C/[C@@H]3[C@H](C/C=C(/C)[C@H](O)[C@@H]12)C3(C)C 230540770 MZSLFIHMXSUKAF-JAQVJURHSA-N 480.601 4.668 30 1 JJEF in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c2c(c1)C(=O)CCC2 587888645 PXBUOFYXRQKYKE-UHFFFAOYSA-N 465.174 4.985 30 1 JJEF N#Cc1cncc(-c2ccc([C@@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)c1 963177692 OMKSWYMYSIFDOK-SFTDATJTSA-N 457.839 4.981 30 1 JJEF C[C@H](NC(=O)[C@H](CC(=O)[C@H](S)Cc1ccccc1)Cc1ccc(-c2ccccc2)cc1)C(=O)O 1772576806 TVEWUPDKLLNLJH-VFHOHQAYSA-N 475.610 4.602 30 1 JJEF C/C(=C\c1csc(C)n1)[C@@H]1CC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)CCCC[C@H]2O[C@H]2C1 1857614521 FSIXTDQFYWKUPE-FIJBMSRBSA-N 477.667 4.505 30 1 JJEF CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 2356465096 ZQTIZHCBFWZZAX-WKOFRFLDSA-N 496.644 4.857 30 1 JJEF Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccc(F)cc1 71318414 VSIACOBQBILWPO-UHFFFAOYSA-N 483.341 4.552 30 1 JJEF N#CCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82197478 GGBGIELDOQXYMC-VSGBNLITSA-N 487.644 4.997 30 1 JJEF CC(CCN1CCCCc2nc(C)c(C)cc21)=NO[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1 299813704 OQRFYDOAQDEDPP-UKILVPOCSA-N 490.652 4.753 30 1 JJEF N#Cc1cc([C@@]2(c3ccccc3O)CC(=O)c3ccc4c(c3O2)CCCC4)cn(C2CC2)c1=O 587518550 KXJBCPQXFHHTII-MUUNZHRXSA-N 452.510 4.548 30 1 JJEF N#CCc1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587570529 JEPKEPYBSCBSHF-SVEHJYQDSA-N 459.457 4.908 30 1 JJEF N#Cc1ccc(-c2nc(NCCCCN3CCN(c4ccc(Cl)cc4Cl)CC3)no2)cc1 653808133 SIUNESVZKGXOGN-UHFFFAOYSA-N 471.392 4.929 30 1 JJEF CCOC(=O)C[C@]1(c2ccc(C#N)cc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962623198 CMXZDARSGKONGP-WNJJXGMVSA-N 451.570 4.502 30 1 JJEF COC(=O)[C@]1(CC=C(C)CCC=C(C)CCC=C(C)[C@@H](O)[C@@H](O)C=C(C)C)CC(=O)C=CC1=O 2356332772 JRWWQINKMAMEOS-DKRHUIDYSA-N 472.622 4.721 30 1 JJEF COC[C@@H]1C(=O)O[C@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356587605 QSAFWOIVMCIKKR-FEQLNRRESA-N 468.634 4.894 30 1 JJEF C=C[C@]1(C)CC[C@](C)(C(C)C)c2c1cc1c3c(c[nH]c23)C[C@@H](CO)NC(=O)[C@H](C(C)C)N1C 14618080 XNACPAMJJMTHKP-FENHPFPBSA-N 451.655 4.813 30 1 JJEF biogenic,in-vitro C=C(C)C(=O)[C@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 84632086 XUMSZWVXRFLQPC-MCSCLXEZSA-N 484.677 4.795 30 1 JJEF C#CCN(O[C@@H](/C=C/[C@@H](O)Cc1ccccc1)C1CC1)[C@@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)OC 95808929 BZNIYWFUBVUPHG-SKAGEUDOSA-N 474.561 4.518 30 1 JJEF CCNC(=O)c1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@H]2C(CC)CC)cc1 96176364 JMASHQVPYNHVQB-DEOSSOPVSA-N 487.556 4.938 30 1 JJEF COc1ccc([C@@H]2CC(=NOC(=O)c3cc(O)c(O)c(O)c3)C[C@@H](c3ccc(OC)cc3)N2C)cc1 96931336 JWQLDBJRZDOTEX-GOTSBHOMSA-N 492.528 4.542 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@@]21C 257533829 ROWFSYNHZPRCKO-GKAQMTFISA-N 484.589 4.785 30 1 JJEF N#CC[C@@]1(c2ccccc2I)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573145 YANWRWYJTDXLIC-KNQAVFIVSA-N 483.261 4.768 30 1 JJEF COc1ccc([C@H](O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587885328 ZABYTSXAMJBBAW-RUZDIDTESA-N 454.353 4.794 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(Br)cc(Cl)cn12 587890750 UARRZLDXTFTZRT-UHFFFAOYSA-N 471.569 4.767 30 1 JJEF N#CCCn1cc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c(-c2ccc(F)c(F)c2)n1 962697257 GFWUINZEBDNOHP-FPOVZHCZSA-N 494.395 4.588 30 1 JJEF COc1ccccc1CN(C)Cc1ccc(/C=C2\COc3cc(OC)c(OC)cc3C2=O)cc1O 1772628662 GEJZASRNVWWCPY-SRZZPIQSSA-N 475.541 4.709 30 1 JJEF C=CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(-c3cn(-c4ccccc4)nn3)cc12 1857602748 RHDPHWVHKQJREJ-LSLDQUOOSA-N 451.574 4.802 30 1 JJEF C=C(C)[C@H](O)[C@H](OC)c1ccc(O)c2c(=O)c3c4c(c(C)cc3oc12)OC[C@@H](C(=C)C)[C@@H]4OC(C)=O 2356322799 BBMMMPIRUNLRMT-JBSSAMIISA-N 494.540 4.774 30 1 JJEF CC(=O)O[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)C=CCC(C)C)[C@]3(C)C[C@@H]3O[C@]23[C@]2(C)CC[C@@H](O)C[C@@]12O 2356797845 ONKQNGTVTJXJIU-VTCNRCISSA-N 472.666 4.953 30 1 JJEF O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCC(Cc2ccccc2)CC1 35272297 KCSPUIMTVAEJDR-SANMLTNESA-N 458.558 4.624 30 1 JJEF N#CCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82197481 GGBGIELDOQXYMC-NSOVKSMOSA-N 487.644 4.997 30 1 JJEF C=C1C[C@@H]2O[C@@H]3[C@H]4[C@@H](CC[C@](C)(OC(=O)CCCCCCC)[C@@H]24)[C@@H](C)CO[C@@]3(C)C(=O)C[C@H]1O 238742999 ZQASQTQDBVSJFZ-NETPANTASA-N 476.654 4.764 30 1 JJEF CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@]4(Oc5c(c(O)cc6c5C(C)(C)[C@@H](C)O6)C(=O)C4=C[C@@H]31)C2=O 238775926 SSBHLVYWWRGJOH-BGLHXEQJSA-N 464.558 4.814 30 1 JJEF CN(Cc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928788 JAIQLOPZMLXSCF-UHFFFAOYSA-N 459.556 4.532 30 1 JJEF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586956337 GVHFEJPHXRBRPH-UHFFFAOYSA-N 498.486 4.880 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(I)cc2cccnc12 587895450 QIKCTTUWWPWBML-UHFFFAOYSA-N 495.147 4.857 30 1 JJEF O=C[C@@]1(c2cccc(Br)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962952471 IIDJXPOVRAMCLQ-FQEVSTJZSA-N 454.286 4.562 30 1 JJEF CC1=C(CC(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(c3ccccc3C1=O)c1c(N)ccc3c1CCN2C3 962952565 HXJRVSDRBIAHFY-NDEPHWFRSA-N 465.509 4.578 30 1 JJEF COc1ccc([C@]2([C@@H]3O[C@H]3c3ccc(Cl)cc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963023329 JTONCKGKQDBJAM-OXPBXYJHSA-N 460.961 4.786 30 1 JJEF C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C(\C)c1ccccc1 1911583795 ZHQYGEQRZYZEEC-BFLIAZJSSA-N 472.581 4.723 30 1 JJEF C[C@H]([C@@H]1OC(C)(C)CC1=O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 2356669769 MFLNMHBYPZIPAL-DKZITIRPSA-N 498.660 4.745 30 1 JJEF C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O 2356728635 QDYKZRXXERLQAX-KBRSGBIKSA-N 486.693 4.782 30 1 JJEF C[C@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3ccc(F)cc3Cl)c(Cl)c2)s[nH]c1=O 34802660 OCHNDLRNKXIWHR-SECBINFHSA-N 471.341 4.504 30 1 JJEF COc1ccccc1CCNc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccc(C#N)cc2)n1 82154445 KZBPSLSPCTZCJF-CYFREDJKSA-N 469.589 4.987 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(O)c(OC)c1 82231032 NKSCAALPXUCEOB-ZLCIOSAWSA-N 483.561 4.730 30 1 JJEF CCCC1(CCC)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1 100887738 PXPNGWLVOBFUMC-LJQANCHMSA-N 475.611 4.813 30 1 JJEF Cc1ccc2c(-c3nnc(SCCCN4C[C@H]5C[C@]5(c5ccc(C#N)cc5)C4)n3C)cccc2n1 101636230 CLLQEXUCEWAACY-SKCUWOTOSA-N 480.641 4.966 30 1 JJEF C=C1C=C[C@@H]([C@@H]2C=CC(=O)NC2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 101708129 XDOVTQFWLTXMFY-HZFUHODCSA-N 477.560 4.704 30 1 JJEF COC(=O)[C@]12C=CC(=O)[C@H]1[C@@]13C=C(C(C)C)[C@@H]2C[C@@H]1[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@@H]1CC3 473083466 ODSACEYYALRWCV-UZNDAFBOSA-N 454.607 4.899 30 1 JJEF CC(C)(C)OC(=O)NC[C@]1(CCCC=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335689 LAXZVTHTVHZUKZ-BWKNWUBXSA-N 457.498 4.523 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CCC#N)nc1-c1ccc(Br)cc1)O2 587370279 DKOVRDIFAKLWTD-FQEVSTJZSA-N 451.324 4.823 30 1 JJEF CC(C)(C)OC(=O)N1Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1 587884338 JBAQBWZMOYNXOO-UHFFFAOYSA-N 459.373 4.955 30 1 JJEF Cc1cc(Br)ccc1NC(=O)[C@@H](Cc1ccccc1)NC1=CC(=O)c2ccccc2C1=O 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477.601 4.810 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc(I)c2)N1 587737224 DFDYBTHMHXJADA-BBATYDOGSA-N 485.138 4.884 30 1 JJEF CO/N=C(\F)c1cc(/C(=C\CCCN2CCOC2=O)c2cccc(C#N)c2)cc(C)c1OC 653825917 NOMIHYYRNDZKRL-ITUMSSPXSA-N 451.498 4.817 30 1 JJEF C=C[C@]1(C)C[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@]2(C)[C@@H](C)CC(=O)[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 29464897 CGKFGFHBDRFFJV-RYSNDFQLSA-N 483.605 4.786 30 1 JJEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3csc(N4CCNCC4)n3)cc2)c1 34802549 BJXUTJHNAOJFQL-XMMPIXPASA-N 473.646 4.656 30 1 JJEF CC[C@@H](Sc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)/C(O)=N/Cc1cccnc1 34865326 ARAWGWFFRFHDIM-HXUWFJFHSA-N 494.598 4.657 30 1 JJEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2cc(F)ccc2F)[C@@H]1CO 95877712 ZXRVSUNLOJAHME-XZZVZQAVSA-N 474.511 4.909 30 1 JJEF Cc1cccc(C)c1N(c1ccccc1)c1ncc(C(=O)NCCCCCCC(=O)NO)cn1 118353928 JRKWOWIYKUDTNB-UHFFFAOYSA-N 461.566 4.749 30 1 JJEF CCCCCCCCCCCc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)N[C@H]1CCOC1=O 587651031 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Cc1ccc(CNC(=O)c2cccc([C@@H](C)Oc3cccnc3Nc3cnn(CC#N)c3)c2)cc1 1857762897 FKWGNNSFTDYKJA-HXUWFJFHSA-N 466.545 4.924 30 1 JJEF C=C1[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 2356426332 VCHIMRAVZMSALH-UWERCORQSA-N 486.693 4.953 30 1 JJEF C#CCN1C(=O)[C@]2(O[C@@H](COc3ccccc3)CC3=CCC[C@@H]32)c2c(Br)cccc21 66156710 YUMHUODANKXOKJ-OHUGHZGNSA-N 464.359 4.829 30 1 JJEF C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23C[C@@H](c2ccc(Cl)cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O 72176516 XKEUJTZKEJWOMA-FTAGEHITSA-N 493.987 4.810 30 1 JJEF CCCCCCCNC(=S)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC 96939281 GWKNYBQIOPOHJD-WYMLVPIESA-N 466.717 4.896 30 1 JJEF Cc1cc(C)c(-c2nnc([C@H]3CCCO3)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 149982712 PUHZSUMDEXWFSE-XMMPIXPASA-N 455.562 4.832 30 1 JJEF O=C(/C=C/c1ccc(Cn2cc(Nc3ncc(Cl)c(Nc4ccc(F)cc4)n3)cn2)cc1)NO 1857592114 JXCWYACGTXCGDU-BJMVGYQFSA-N 479.903 4.520 30 1 JJEF C=C1CCC[C@@]2(C)CC[C@@H](C(=C)C(=O)O[C@H]3C(=O)C4=C(C)CC[C@@H]5C(=C)C(=O)O[C@@H]5[C@@H]4[C@]3(C)O)C[C@H]12 6019120 FLMOJAVDPIWHCR-LKXLJHNZSA-N 494.628 4.775 30 1 JJEF N#Cc1ccccc1/C=C\C(=O)N1CC[C@@H](N(Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 49048893 FTJYPFRYLYIRQA-FFPBMOSHSA-N 472.539 4.747 30 1 JJEF C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]3C(C)C)[C@](C)(OC(=O)CCC)CC[C@@H]1O 96903208 UKQZTSVTMXZKLS-VLVNKJQTSA-N 450.616 4.577 30 1 JJEF C=C[C@]1(C)C[C@@H](OC(=O)CSc2cc(C#N)ccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 169353239 KMXCEVXMRNMXTQ-PKCAYZOISA-N 496.673 4.952 30 1 JJEF O=C(Cc1[nH]c2cccc(F)c2c1-c1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1 587634415 XYBNCQDLWNRAOZ-UHFFFAOYSA-N 497.374 4.587 30 1 JJEF CC(C)(C)OC(=O)NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894451 KNUPSOJHQMUJMB-UHFFFAOYSA-N 465.352 4.868 30 1 JJEF COCCOC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 1772604499 RXSNNPCNRZNENR-JOCHJYFZSA-N 499.445 4.960 30 1 JJEF CCN(CC)S(=O)(=O)/N=C(\O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12 29041449 URPJQPAEWCTXGU-UHFFFAOYSA-N 456.543 4.711 30 1 JJEF C=CCn1c(=O)c([C@@H]2C3=C(CCCC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(C)ccc21 103156511 CEIQTWTWXXSRHV-XMMPIXPASA-N 477.516 4.950 30 1 JJEF CC(C)c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1 222084540 OZHNYCPEJKWFAE-UHFFFAOYSA-N 456.594 4.754 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cnn2[C@@H]2CCCCO2)cc1F 587895105 CJDNENYNCDIFRF-QHCPKHFHSA-N 460.336 4.892 30 1 JJEF Cc1cc2c(cc1F)[C@]1(NCC2)C(Cl)=C(Nc2ccc(O)c(C(=O)O)c2)C(=O)c2ccccc21 962147770 QHKGOBYFTZFLFK-SANMLTNESA-N 478.907 4.686 30 1 JJEF CC[C@H](C(=O)Nc1ccc2n[nH]cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O 1772576135 OVHZQHDFJHZRDI-OAQYLSRUSA-N 461.909 4.515 30 1 JJEF CCCCCCCCCCCN1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 1772579481 VUWDKDJTSNUILH-SANMLTNESA-N 477.644 4.593 30 1 JJEF CC1(C)O[C@@H]1[C@@H]1C[C@@H]([C@@H]2CC[C@]34C[C@@]23CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)[C@H](O)O1 2356491587 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30 1 JJEF CC(C)C=CC(=O)[C@H](O)[C@@H]1[C@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@]1(C)[C@@H]3C[C@H](O)C(=O)C(C)(C)C3=CC[C@]21C 2356708764 BNDFHGPYBVBZLJ-GATHZIHISA-N 484.677 4.699 30 1 JJEF N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccncc4)CC3)cc2C2=CCCCC2)n1 35953165 ZSVFWIDDNJEWEB-UHFFFAOYSA-N 494.599 4.835 30 1 JJEF CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@H]2c3ccnc(N)c3C=C[C@H]2CO)c1 85631639 ARJBHIWXJNLPDV-CCLHPLFOSA-N 494.632 4.967 30 1 JJEF biogenic,in-vitro NC(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1 169721280 QMPQJWQHTDPWNU-COLUNPBLSA-N 452.558 4.628 30 1 JJEF COc1cc([C@@H](CC=C(C)C)OC(=O)c2cccs2)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299831848 OGDYMWSLUXRCLQ-GHIJXXAPSA-N 456.520 4.946 30 1 JJEF CC(=O)Nc1ccc(-c2noc([C@H]3CCCCN3C(=O)C#Cc3ccccc3)n2)cc1C(F)(F)F 299857573 NPSQTQNOQLSKEZ-OAQYLSRUSA-N 482.462 4.819 30 1 JJEF CCCCCCCOC(=O)N1C(=O)NC(C)=C(C(=O)OCC2CC2)[C@@H]1c1ccccc1[N+](=O)[O-] 43273697 LDAFIPFXCYSJRE-NRFANRHFSA-N 473.526 4.995 30 1 JJEF 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C=C(NNc1ncc(C)cc1Cl)[C@@H]1C(=O)OC(C)=C[C@@]12N[C@H](CC)Cc1c2[nH]c2ccccc12 962963670 WXTAJVFOIWYEPK-VJBLKOIQSA-N 477.996 4.852 30 1 JJEF N#C[C@H]1CCCN(c2ccc([C@@]34c5ccccc5C(=O)N3CCN4C(=O)c3ccc(F)c(F)c3)cc2)C1 1772573410 FYYDWLXCGYROJZ-XBBWARJSSA-N 498.533 4.518 30 1 JJEF O=C(CCCCCn1cc(-c2cccc(N=c3c4ccccc4[nH]c4ccccc34)c2)nn1)NO 1857767712 UYYILNICPRFVKC-UHFFFAOYSA-N 466.545 4.878 30 1 JJEF COc1c(O)c(C(=O)C=Cc2ccc(OCc3ccccc3)cc2)c(OC)c(OC)c1OC 2356304447 JDAWPQNOYYGXEG-UHFFFAOYSA-N 450.487 4.902 30 1 JJEF CCCC=CC(=O)CCc1cc(C[C@@H]2C[C@@H](CNC(=N)N)C=C[C@@H]2OC)c(O)c(OC2CCCC2)c1 2356350893 MBYRTSKSPVMUMI-MCEYFSPLSA-N 497.680 4.804 30 1 JJEF C=C(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1)C(=O)N(C)C 26283588 RNRIBNCCUMCYQZ-RZFJZAQRSA-N 465.638 4.725 30 1 JJEF N#Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@@H]34)cc2)c1 95873528 XRJSHLDXEUGHSI-IARZGTGTSA-N 484.575 4.821 30 1 JJEF O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1 144939944 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O=C(NO)[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O 40860873 ULZGDYWMSFUARP-ZSOKXDGFSA-N 479.536 4.554 30 1 JJEF C[C@@H]1C[C@H]1[C@H](C)C[C@@H](O)[C@@]1([C@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)CO1 43422792 YCRWRXLGZMMTJD-LSGVNIAISA-N 458.683 4.997 30 1 JJEF Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(C#N)cc2)c(C)c1 66097730 XMRGIPUNKSZLAK-NRFANRHFSA-N 487.629 4.910 30 1 JJEF C=CC[N+]1(C[C@@H]2c3ccccc3CCN2C(=O)[C@@H]2CC(=O)c3ccc(Cl)cc32)CCCC1 209477401 ZJNDNZXUOAOOJX-JWQCQUIFSA-N 450.002 4.933 30 1 JJEF CC(C)S(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C3CC3)ccc2F)c(C#N)c1 218113417 SLPBDBMICWVAFZ-UHFFFAOYSA-N 461.522 4.688 30 1 JJEF CO[C@H]1O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@]2(C)O[C@]12C 255221298 JLPRPCIHUJESQL-KTECQFPTSA-N 470.650 4.971 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587761926 RGEOKQAVBAXVGD-RQVMVGKASA-N 466.395 4.878 30 1 JJEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c(OCc2ccccc2)c1 587877738 TYSGPMNZVFKRFA-UHFFFAOYSA-N 497.378 4.652 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1 587884183 HPSDBULNCRMASV-UHFFFAOYSA-N 477.735 4.510 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cc2cc(Br)cnc12 587889264 VCZXQKLVVMFGBE-UHFFFAOYSA-N 493.144 4.923 30 1 JJEF C=C(C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1 1772638368 LYZQHVCHNLZIEV-UHFFFAOYSA-N 499.974 4.782 30 1 JJEF COc1nc2ccc(C#N)cc2cc1[C@@H](c1cccc(C)c1)[C@](O)(CCN(C)C)c1cccnc1OC 1857612582 FHJFOPAQVGZAKG-OFSOJUDTSA-N 496.611 4.799 30 1 JJEF Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC3CC3)CC1)cn2C 1857654709 JZWDCOLZGYWDST-UHFFFAOYSA-N 455.562 4.512 30 1 JJEF CCCCC(=O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/C=C/CC[C@@H](O)CC1=C(C)C(=O)[C@](C)(O)O1 1857747007 UIEPAKOEVRDAJJ-LIHQXTHDSA-N 462.627 4.551 30 1 JJEF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)c3ccc(C#N)cc3)C=C2C)cc1 2356585152 FHJRZGCUZGJJOE-OHSXHVKISA-N 473.617 4.858 30 1 JJEF C[C@@H]1C#CC2=C[C@H](N)NC=C2CO[C@H](C[C@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)CCC1 2356833021 JXKVBRSZZJMNTB-LXQJMBQYSA-N 494.676 4.694 30 1 JJEF C=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@@H](O)C1)O2 28524299 BTIQOISAFIJFAV-AIYSHJQZSA-N 484.633 4.648 30 1 JJEF CO[C@@H](C)[C@H](/C=C/C=C/c1cccc(O)c1C(=O)Oc1ccccc1O)C(=O)/C(C)=C/[C@H]1O[C@@H]1C 39166643 SWTFYUUPAJQCHB-NITHHCGXSA-N 478.541 4.840 30 1 JJEF CCCCCCCCNc1nc(=O)c2c(nc(-c3ccccc3)n2Cc2ccc(OC)cc2)c(=O)[nH]1 43569725 UQPOSSWDUYAETP-UHFFFAOYSA-N 487.604 4.976 30 1 JJEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)cc1 71315767 FILCLNPAACBIEP-XIKOKIGWSA-N 453.844 4.626 30 1 JJEF CCS(=O)(=O)/N=C(\O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 84757297 ZKWPXROIADFUEY-UHFFFAOYSA-N 498.048 4.984 30 1 JJEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@@]2([C@H]1CCC[C@H]([C@H](O)CCCO)C1)[C@@H](N)C=O 85544901 MGPICXCCZUPHAY-OZAQCBFGSA-N 457.699 4.867 30 1 JJEF biogenic,in-vitro Cn1ccc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)c(Cl)c2)n1 95583659 GWHGZEUEUXGAPT-UHFFFAOYSA-N 471.951 4.662 30 1 JJEF N#CC1CCN(C(=O)N2C[C@H](NC(=O)C3CCCC3)C[C@H](c3ccc(C(F)(F)F)cc3)C2)CC1 114338506 HVVUGRVDSBLVCK-RBBKRZOGSA-N 476.543 4.525 30 1 JJEF CN/C(=N\c1cc(Cl)ccc1Cl)Sc1cc(O)n(-c2ccc(C(=O)OC)cc2)c1O 169689452 QWBLUIONHOEJSG-UHFFFAOYSA-N 466.346 4.981 30 1 JJEF C[C@@H](NC(=O)Nc1cccc(C#N)c1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1 204341553 DYDREBYUKBPGEB-GOSISDBHSA-N 453.546 4.681 30 1 JJEF CCOC(=O)[C@H](C#N)[C@@]1(c2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338593 QMNVJMZMRSHAOA-CAKYRVLISA-N 459.473 4.797 30 1 JJEF CCOC(=O)C[C@]1(C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550071 SPDYHIAVYVKCQW-QAPCUYQASA-N 496.331 4.879 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)NCc2ccccc2)c1 587882486 BYXJLURBYWYQPZ-UHFFFAOYSA-N 451.353 4.634 30 1 JJEF CCOC(=O)c1c(/N=C2\S[C@H](C(=O)OCC)C(=O)N2c2ccccc2)sc2c1CCCC2 653838677 AFXWTOMFANIZOZ-XZSMOWGESA-N 472.588 4.503 30 1 JJEF C[C@@]1(c2ccc(C#N)cc2OCC2CC2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186446 KXJXVFIPEFYFCF-JTSKRJEESA-N 464.871 4.882 30 1 JJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@H](OC(=O)C(C)=CC)[C@@]21C 2356606229 HXIYGSKVKLNHSK-GFHANXBGSA-N 460.611 4.951 30 1 JJEF CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3cnccc3C#N)cc2c2n[nH]c(=O)n12 40394989 WTMCNNASCCFCNT-UHFFFAOYSA-N 455.909 4.517 30 1 JJEF CC(=O)Nc1c([N+](=O)[O-])cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587892471 IHKQRRAWORVBOK-UHFFFAOYSA-N 488.249 4.589 30 1 JJEF Cc1cc(C)c(I)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894873 FGFOLCYHHWJCJG-UHFFFAOYSA-N 472.153 4.925 30 1 JJEF CSC(SC)=C1C(=O)c2ccccc2[C@@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21 962659225 DTPMYDUVJAHTSR-UIOOFZCWSA-N 476.623 4.711 30 1 JJEF Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC([C@@H](F)c3ccc(F)cc3F)CC2)c1=O 1857587314 PHTSHQMHHUAHJP-XMMPIXPASA-N 480.490 4.715 30 1 JJEF COc1cc([C@H](CC=C(C)C)SC(=O)c2ccncc2)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857748892 CKNWTNLQQDCTKF-VEZBXCNLSA-N 467.547 4.996 30 1 JJEF Cc1cccc(C#N)c1OC(C)(C)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27736206 QIRFHKDNAAHHQN-UMSYUFPUSA-N 450.535 4.961 30 1 JJEF N#Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@@H]34)cc2)cc1 95875579 CJXLQMIVPHJLDO-IARZGTGTSA-N 484.575 4.821 30 1 JJEF COC(=O)C[C@@]1(C)[C@H]2C(=O)C[C@@H]3C(=O)C=C(C)C[C@H]3[C@]2(C)C=C2N3C[C@H]4C[C@H](C)C[C@]3(CC[C@]21C)O4 103235158 NMTJRSCODHLYMS-QYFSJWRSSA-N 495.660 4.827 30 1 JJEF CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)[C@@H]1C(=O)O[C@@H]2CCCCC[C@@H]2C1=O 169714839 XQOMOXZAOWUICI-QPXUXIHVSA-N 480.586 4.544 30 1 JJEF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)[C@H](C#N)c1c(F)c(F)c(F)c(F)c1F 169728501 DPYXUPHWUHPBST-OLZOCXBDSA-N 454.395 4.694 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CCC#N)nc1-c1cccc(Br)c1)O2 587370015 ALEWPMVVUPPJDV-FQEVSTJZSA-N 451.324 4.823 30 1 JJEF C/C(N[C@H](CO)CC(C)C)=C1/C(=O)CC(C)(C)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587746584 HITDKGSSBMZONO-OZZGWBCKSA-N 495.477 4.977 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(C(=O)Cc2ccccc2)c1 587883086 VWEIYXSIOPOSEV-UHFFFAOYSA-N 452.337 4.835 30 1 JJEF C[C@]1(c2ccc(C#N)cc2OCC2CC2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186451 KXJXVFIPEFYFCF-VGOFRKELSA-N 464.871 4.882 30 1 JJEF CCOC(=O)[C@@](C)(Cc1cn(CC/N=C2\C[C@H]3CC[C@]2(C)C3(C)C)nn1)P(=O)(OCC)OCC 1772629246 XIMRVWNSBNFWAT-OAEIDDEZSA-N 496.589 4.696 30 1 JJEF CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](O[C@H](O)[C@]23CC=C(CCC=C(C)C)CC3)[C@H](O)[C@H](C)[C@H]2C=CC(=O)[C@@]21C 2356453152 POIFFJRCDYNIQD-WPVMTIDYSA-N 498.660 4.813 30 1 JJEF C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 8582347 OQRFYDOAQDEDPP-OKTMYDMMSA-N 490.652 4.753 30 3 JJEF C=C1C2=CC[C@@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)[C@@H]2O[C@H]3CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@@]3(C)[C@H]12 95919284 BBKKOWXDHHJENW-LOGIJARUSA-N 496.600 4.769 30 1 JJEF biogenic,in-vitro CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1 96906800 PUQKIIWHTZTMJY-UHFFFAOYSA-N 460.506 4.588 30 1 JJEF Cc1ccc(Cn2cc(CO/N=C/c3c(-c4ccc(F)cc4)nc4c(C)cccn34)nn2)cc1 96922863 VRCPZFWHFJCOED-CCVNUDIWSA-N 454.509 4.948 30 1 JJEF C=CCn1c(=O)c([C@@H]2C3=C(CCCC3=O)Oc3c2c(=O)oc2ccccc32)cc2cc(OC)ccc21 103172817 LWNBIXHIFOIFCK-XMMPIXPASA-N 481.504 4.834 30 1 JJEF N#Cc1cc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2cc1C(F)(F)F 587003533 LMPSGHYXISSEQU-VIFPVBQESA-N 450.214 4.851 30 1 JJEF Cc1cc(Br)cc([N+](=O)[O-])c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877616 CQMMYENVGVMHBB-UHFFFAOYSA-N 456.123 4.683 30 1 JJEF Cc1cc(C(=O)Nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2O)ccc1N 587882481 BUBBYLCXJSJBBN-UHFFFAOYSA-N 482.367 4.552 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OCc2ccccc2)cc(C(=O)O)c1 587882972 QDEDRTITNVAVLQ-UHFFFAOYSA-N 468.336 4.981 30 1 JJEF Cc1c(Br)cnc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889493 LXQCBOPMVMGINB-UHFFFAOYSA-N 491.010 4.932 30 1 JJEF COc1ccc([C@@]2(CCCC#N)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963172957 FCCVRKZZLLXQHE-DYESRHJHSA-N 452.860 4.904 30 1 JJEF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(F)cc(F)cc1Cl 1772585351 YKWMUSAJCMBCRR-AWEZNQCLSA-N 484.803 4.629 30 1 JJEF COc1ccccc1CN(C)Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1O 1772631960 KACALAHIWWTLOE-ZRGSRPPYSA-N 461.514 4.666 30 1 JJEF C=C1CC[C@H]([C@H](C)COC(=O)CCC)[C@@H]2[C@@H]1C(=O)C[C@](C)(O)[C@H]1CC[C@@](C)(OC(=O)CCC)[C@H]2O1 2356418521 LIXSNWGTIRAGBM-BYLRXMKQSA-N 492.653 4.538 30 1 JJEF C=C1C2=CC[C@@H](c3ccoc3)[C@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@H]1[C@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC 95919280 PAJYNYNKHIEEHT-AUSCWDTKSA-N 496.600 4.529 30 1 JJEF biogenic,in-vitro CCOC(=O)[C@H](C)Sc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897345 YPCHRFSALTZRPF-HNNXBMFYSA-N 450.387 4.748 30 1 JJEF COC(=O)C1=CNC(C[C@@H](CC=O)c2ccc(F)cc2)=C[C@@H]1c1ccc(N(C)C)cc1Cl 653671235 SKZHRYHYXIYNSN-VGOFRKELSA-N 456.945 4.936 30 1 JJEF Cc1cccc([C@](N)(C[C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)C(F)(F)F)c1 962707083 ODPLACUXPHKOAM-YZGWKJHDSA-N 478.408 4.774 30 1 JJEF Cc1ccccc1[C@]1(CC#N)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963067429 QBBNHVZQDVDVOE-UXWDXCIHSA-N 489.572 4.631 30 1 JJEF C=C(C)CNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772608755 CRAOGFHSBLWDTG-GREBRCKQSA-N 471.548 4.569 30 1 JJEF Cc1ccc(S(=O)(=O)N=C2SN(c3ccc(Cl)cc3)[S@@](=O)N2Cc2ccccc2)cc1 2356319707 ZOTBERVGSYYRIZ-PMERELPUSA-N 492.047 4.942 30 1 JJEF C[C@@H]1C(=O)O[C@@H]([C@@H]2OC(=O)[C@]34CC[C@H]5[C@@H](CCC6=CC(=O)C=C[C@@]65C)[C@@H]3CC[C@H]4[C@@H]2C)[C@@H]1C 2356344688 CSYZCEMSEOUURJ-HFICULOQSA-N 452.591 4.650 30 1 JJEF C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1C(=O)C[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]45C[C@]35[C@H](O)C[C@@]12C 2356455445 UKXKFPKPRCNTCJ-PVJXOKDHSA-N 482.661 4.837 30 1 JJEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCc4c([nH]c5ccccc45)C3)C[C@@H]1C)C2=O 2356759439 PVCBVHAGFYZEEA-PWFNWSNSSA-N 492.959 4.704 30 1 JJEF CC(C)CCOc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)ccc2c1 73195732 JWGZOXAEXNYYHO-XMMPIXPASA-N 478.655 4.832 30 1 JJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C=C1/[C@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 253634942 QNCNCHBOPZBLDS-KTWJQYSUSA-N 462.583 4.842 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C=CC(=O)[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 253986849 IYBDWVUOOFQLSF-RGUQLBAKSA-N 482.573 4.561 30 1 JJEF N#Cc1c(-c2cccc(I)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587622260 HHYRCYOCWIYPSO-UHFFFAOYSA-N 463.076 4.950 30 1 JJEF Cc1nn(-c2ccccc2)c(N=CN(C)C)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587759096 RZAZAIGPEDVKPJ-PEBXRYMYSA-N 470.390 4.927 30 1 JJEF CCc1ccc(I)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895475 RBHORWRNGNOZGT-UHFFFAOYSA-N 472.153 4.871 30 1 JJEF C=CCNc1nc(NCC=C)nc(N2CCC(NCCC(c3ccccc3)c3ccccc3)CC2)n1 13650730 HWTZMUYFTHNFGA-UHFFFAOYSA-N 483.664 4.848 30 1 JJEF CCCCC/C=C\C[C@@]1(O)C=C(Br)C(=O)[C@@H]1[C@H](/C=C/CCCC(=O)OC)OC(C)=O 14683541 KJIAAYSMTGAUFU-NRPCDHBGSA-N 485.415 4.553 30 1 JJEF C=C1C[C@H](O)/C=C\C[C@@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)OC(=O)/C=C/C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2 169331526 ZKIKAHJTOCTYNQ-WZTAMSRISA-N 498.660 4.894 30 1 JJEF CC(=O)c1cc2c(o1)C(=O)C(Br)=C[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587686075 VOZFHTGADZEBNE-YLVJLNSGSA-N 483.131 4.637 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(C(F)(F)F)cc1Br 587891566 KFXSKMPSHQSMOC-UHFFFAOYSA-N 466.084 4.880 30 1 JJEF Cc1cccc([C@@]2(c3cc(F)c(F)c(F)c3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1 962695936 DEZSBIPGXSLTHE-GCJKJVERSA-N 484.371 4.856 30 1 JJEF CC1(C)CC(=O)/C(=C\Nc2ccc(OC(F)(F)F)cc2)[C@]2(C1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962916428 DOSOOJBTYLOTAM-YIAACFCWSA-N 492.469 4.904 30 1 JJEF CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)N[C@@H]1CC=C(c2ccncc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c3ccccc3)C(=O)[C@@H]12 45323786 LLWQKVNCVOMJFF-CUKQVDBDSA-N 451.636 4.900 30 1 JJEF CCCCCC(=O)Nc1ccc2nc(C(=O)N3C[C@H]4C[C@]45C3=CC(=O)c3[nH]cc(C)c35)ccc2c1 100950153 CCZQIWWQGDAYAR-KWMCUTETSA-N 468.557 4.884 30 1 JJEF CC[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1 200020503 FSYUITQBSVFBQJ-HXUWFJFHSA-N 474.590 4.528 30 1 JJEF COc1ccccc1NS(=O)(=O)c1ccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2c1 587067087 NCLVLTBPXYGUKE-UHFFFAOYSA-N 451.935 4.734 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])c(Br)c1F 587892564 ASGMHUOXPAMQTM-UHFFFAOYSA-N 460.086 4.514 30 1 JJEF COC(=O)[C@@]1(C)C[C@H]2[C@]3(C)CC[C@]4(C)C5=CC(=O)C(O)=C(C)C5=CC=C4C3=C(C)C[C@]2(C)[C@H](O)[C@@H]1O 685935853 APGPWXZLGUDEGW-XLDNAHGYSA-N 494.628 4.648 30 1 JJEF biogenic,in-vitro COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C#N)o3)nc2cc1OCCCN1CCCC1 1857635433 SLANLQDQDGKRRA-UHFFFAOYSA-N 489.620 4.746 30 1 JJEF CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)[C@H](C)[C@H](C)OC(C)=O)[C@H]1C(C)C 2356538682 NAAYGGKVCGAQLJ-ZRKOOISASA-N 478.626 4.924 30 1 JJEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12 2356834774 KESBIKYUTMWVJX-MRTCEZOVSA-N 472.710 4.861 30 1 JJEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(=O)/C=C(/C)CC(=O)O)C(=O)C2=CO1 137082949 HIYBJBWWMULNJP-XNUAZITHSA-N 474.937 4.701 30 1 JJEF N#Cc1ccc(C2(F)CCN(C(=O)c3ccc(C4CCC4)c(NC(=O)N[C@H]4CCOC4)c3)CC2)cc1 150196890 GCBYFMLJKXJBDZ-QHCPKHFHSA-N 490.579 4.837 30 1 JJEF CCC(O)(C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12)CC 223695027 LCBMEQZKGLCNOD-QFIPXVFZSA-N 471.630 4.638 30 1 JJEF CCCCCCCCCCOc1cc2c(=O)c(C(=O)NCCN(C)C)c[nH]c2cc1OCC 653823223 JMIHQECPSNMWHT-UHFFFAOYSA-N 459.631 4.738 30 1 JJEF COc1cccc([C@]2(c3ccc(C#N)cc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)n1 963199074 VTRCXGRTXRQTRZ-SBUREZEXSA-N 487.865 4.525 30 1 JJEF COc1ccc(C(=Cc2ccc(OC)c(O)c2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc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c1cccc(OC[C@H](O)CN2CCN(c3ccccc3Cl)CC2)c1)c1ccccc1 28891009 LUNXUSDVJBVUPA-XIQMRYHBSA-N 477.004 4.798 30 1 JJEF C=C1[C@@H](O)CC[C@@]2(C)[C@@H]1[C@H](O)C[C@]1(C)[C@@H]2CC=C2[C@H]3[C@](C(=O)OC)(CC[C@@H](C)[C@@]3(C)O)CC[C@]21C 95911494 VWJSNOPYPVUARG-BVIULOFUSA-N 486.693 4.794 30 1 JJEF biogenic,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]2C[C@@H]4[C@H](C)CO[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O 101508339 MRWGDKAZJARYTL-INUVVPRXSA-N 486.649 4.714 30 1 JJEF N#Cc1ccc(Cl)c(C(=O)C2CCN(c3nc4cnc(Cl)cc4nc3NC3CC3)CC2)c1 144387099 CJZSGQYXEQRDRE-UHFFFAOYSA-N 467.360 4.877 30 1 JJEF C#C[C@@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023977 UEMMDSWUTJVNCL-WNCULLNHSA-N 454.913 4.850 30 1 JJEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CC[C@@H]4CCCC[C@H]4C3)cc2)nc1C 1857566542 JKFLGYVRWIUTBI-NNJDXDAHSA-N 468.671 4.607 30 1 JJEF C=C1[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)[C@H](O)C[C@@]21C 2356562601 XOUYZDRPADCJBZ-RXUDZSMZSA-N 472.666 4.705 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC(=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 3978247 MMQONYKUNYFDEI-HKALQZIOSA-N 484.589 4.785 30 1 JJEF in-vitro CCN(CC)C(=O)O/N=C1/C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21 40762882 HWIGJKIKGXHGPB-XIEYBQDHSA-N 455.312 4.953 30 1 JJEF N#CCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 82209632 WYXBGZAICSGXDQ-CLJLJLNGSA-N 475.589 4.689 30 1 JJEF C=C1CC/C=C(\C)CC[C@@H]2C([C@@H](C/C=C(\C)COC(C)=O)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 143535467 DCZJIZRGTZFSQY-WGRAPBTJSA-N 460.567 4.930 30 1 JJEF Cn1ccc(COc2cc(F)c3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(C#N)cc4)c3c2)n1 226014986 YNIBZAJSOFSJNG-FCHUYYIVSA-N 487.535 4.766 30 1 JJEF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)C=CC(=O)[C@](C)(CO)[C@@H]2CC4)O1 257389229 BQWYLPVWSPZWPN-ZHESQCDGSA-N 468.634 4.759 30 1 JJEF endogenous,in-man Nc1cc([N+](=O)[O-])ccc1Nc1nc2ccccc2c2nnc(/N=C/C=C/c3ccccc3)n12 1911583012 QOOUTGLOWSNXLJ-YSWHNZAVSA-N 450.462 4.927 30 1 JJEF CCCCCCC[C@H](CC=CCCC(=O)N(C)CC(=CCl)[C@]12O[C@@H]1C[C@H](O)[C@@H](C)C2=O)OC 2356411423 ORRFIXSGNXBETO-YRHADEBDSA-N 484.077 4.777 30 1 JJEF C=C1CCC[C@]2(C)OC[C@H](C)[C@@H]3C[C@](O)(C(=O)CCCCCCC)[C@](C)(O)[C@H]4[C@H]3[C@@H]2O[C@@H]4C1 2356678674 OTRIFEDLHGALEL-FVYJHMMNSA-N 462.671 4.973 30 1 JJEF COc1ccc(/C=N\n2c(C)nc3c([nH]c4ccccc43)c2=O)cc1CN1CCCC(C)(C)C1 15979103 HHTCHYVNZVXWES-MBTHVWNTSA-N 457.578 4.699 30 1 JJEF C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C 22938784 ZMVFPDSYCFNQEK-AWVRMFGXSA-N 461.650 4.991 30 1 JJEF C=C[C@]1(C)CC[C@@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C 31500066 PEYTUVXFLCCGCC-YYGVREGISA-N 451.655 4.813 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]43[C@@]21C 253978808 IVHWWYNBMIROCV-LGWYCHEHSA-N 486.605 4.577 30 1 JJEF COc1cc2c(cc1OC)[C@@](c1ccc(B3OC(C)(C)C(C)(C)O3)cc1)(C(F)(F)F)N(C)[C@@H](C)C2 962628320 HESNZBDOQCCRBI-LMKMVOKYSA-N 491.359 4.685 30 1 JJEF O=C1C=C[C@@]2(C=C1c1ccc(F)cc1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963173898 FFUKDHKCSIZEAM-NQIIRXRSSA-N 451.803 4.515 30 1 JJEF C[C@H](CC(=O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]43C)[C@@]2(C)CC1=O 2356335994 GHJSMGTZWLBPHU-KOBDMPGTSA-N 484.677 4.987 30 1 JJEF CCCCCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=O 2356796530 NIWGDQFFGINVRT-HXUWFJFHSA-N 463.667 4.546 30 1 JJEF COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2c(C)[nH]c3ccccc23)cc1 25195094 VEZYXSZHBCPZGV-OYKKKHCWSA-N 479.518 4.640 30 1 JJEF N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)C[C@@H]2C3)c1 101026153 KJGRXEJUJKUECU-TXJANDSUSA-N 497.014 4.762 30 1 JJEF COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(/C)CCC[C@@](C)(O)C(=O)/C=C/C(C)(C)O 103088152 XCPRSBVYFBCRJC-MLQZAMKPSA-N 472.622 4.921 30 1 JJEF COc1cc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccc(Cl)cc2)ccc1O 103187221 TYSZNKBHZARFSB-KZHFWBEPSA-N 467.934 4.919 30 1 JJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(C)c([N+](=O)[O-])c1 104112435 BCWTZBBJADSYKQ-GYKCLYDNSA-N 482.533 4.842 30 1 JJEF CC(=O)[C@H]1[C@@H](O)C[C@@H](/C(C)=C2\C(=O)C[C@@H]3[C@]2(C)CC[C@H]2C(C)(C)C(=O)CC[C@]32C)[C@@H]1/C=C(\C)C(=O)O 199545557 OMSBUBXWNXSBCU-DBBYOAASSA-N 498.660 4.937 30 1 JJEF C#CCN(Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193658 NYSCPYPHWCEFCU-UHFFFAOYSA-N 497.467 4.764 30 1 JJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1I 587894826 CFXQMVCWVVNHFS-UHFFFAOYSA-N 458.126 4.617 30 1 JJEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12CCC[C@@H](Cc1ccccc1C#N)C2 963152353 UMRNCJDLMHJTNT-BLRRAGTOSA-N 467.591 4.889 30 1 JJEF COc1cccc([C@](O)(CCN(C)C)[C@@H](c2cccc(C)c2)c2cc3cc(C#N)ccc3nc2OC)n1 1857600682 FBTRWPDTMOGOQY-MFMCTBQISA-N 496.611 4.799 30 1 JJEF O=C1/C(=C/c2cc(OCc3cnc(Cl)nc3)c(O)cc2Br)Sc2ncccc21 1857608508 FNZNHLMLKNFADB-BNCCVWRVSA-N 476.739 4.902 30 1 JJEF COc1nc2ccc(C#N)cc2cc1[C@H](c1ccoc1)[C@](O)(CCN(C)C)c1cccc(F)c1 1857760042 XOCONUPKOUPUOK-BDYUSTAISA-N 459.521 4.819 30 1 JJEF CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2OCC(=O)O)N(c2ccc(C)cc2)N1 104006964 CZDYBYAEYHCVEX-RUZDIDTESA-N 471.557 4.896 30 3 JJEF O=C1C[C@@H]2CC(=O)c3c(O)cccc3[C@]23C(=C2C=CC(=O)c4c(O)ccc3c42)c2cccc(O)c21 59182980 JPASHCUBVCPLBJ-JYCIKRDWSA-N 462.457 4.555 30 1 JJEF biogenic C#CCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC 64564721 DBNKNZTWWHDYFH-AATRIKPKSA-N 477.927 4.759 30 1 JJEF Cn1nccc1-c1cc(C2CC2)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N 95583851 PAAROBXAQDENAU-UHFFFAOYSA-N 477.571 4.886 30 1 JJEF COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccccc5)C[C@@H]34)cc2)cc1 95874361 JOGSQULAYHUMTL-FRXPANAUSA-N 495.623 4.552 30 1 JJEF CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 103293722 KDASXZYJFRTQCZ-GZTJUZNOSA-N 476.373 4.722 30 1 JJEF N#Cc1cc([C@@]2(c3cc(F)ccc3O)CC(=O)c3ccc4c(c3O2)CCCC4)cn(C2CC2)c1=O 587503968 LDXJNRXUCBTUQL-MUUNZHRXSA-N 470.500 4.687 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 587884421 KFYOZDKFHBMSFG-UHFFFAOYSA-N 477.347 4.500 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(Cl)c(Cl)c(Br)c1O 587889980 IVMJPGCYUUQFMJ-UHFFFAOYSA-N 482.976 4.874 30 1 JJEF C=CCc1cc([C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc(OCC)c1OCC 962647722 YIUFAJVZYQKXCK-DYESRHJHSA-N 465.468 4.799 30 1 JJEF C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@]1(C)CC[C@]24C[C@]25C=CC(=O)C(C)(C)[C@@H]5CC=C4[C@@]1(C)[C@H]3O 2356558039 JYSDEBLQEOYCMN-COHSAAGBSA-N 482.661 4.562 30 1 JJEF COC[C@@H]1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C 2356587608 QSAFWOIVMCIKKR-RTCFGXRJSA-N 468.634 4.894 30 1 JJEF C=C(C)[C@@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356851736 QJCJUJHTYQPXFJ-VRNYLUSJSA-N 474.726 4.937 30 1 JJEF CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2cc(F)c(Cl)cc2Cl)o1 28572650 OJATYSILOQHVQP-PCLIKHOPSA-N 470.309 4.998 30 1 JJEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@@H](c4ccc(F)cc4)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 40564731 UEMBUJBNQFFMJA-HFMWLSOKSA-N 456.554 4.863 30 1 JJEF N#Cc1c(-c2cccc(NC(=O)CCCN)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1 49808319 FPOGTNUPLKGKAG-UHFFFAOYSA-N 497.580 4.984 30 1 JJEF CN(C)C(=O)O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 72109811 YVRBHEOYELREMX-LHLOQNFPSA-N 462.307 4.614 30 1 JJEF COc1cc2c(-c3cc(-c4ccc(F)cc4F)c(C#N)c(N)n3)cn(C)c2c(OC)c1OC 72176596 GZYRADRFBSRBDY-UHFFFAOYSA-N 450.445 4.665 30 1 JJEF N#CCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82210678 ZYODRHJFJBTGCI-IZZNHLLZSA-N 465.638 4.944 30 1 JJEF CC1=CC(C(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)=C(C)[C@H]1CCc1cccs1 96142459 HNUFLLOMXNPPEN-NBGIEHNGSA-N 452.551 4.749 30 1 JJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)CCN2CCCCC2)[C@@]13C(=O)O 169373341 KWFPARPJXDMLBP-SPWAIFHDSA-N 485.665 4.720 30 1 JJEF C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3ccc(C#N)cc3[nH]2)C1=O 473136615 SUAOZSXHWHVHPJ-AKJBCIBTSA-N 454.461 4.752 30 1 JJEF CC1(C)CC(=O)/C(=C\Nc2ccc(OC(F)(F)F)cc2)[C@@]2(C1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962916426 DOSOOJBTYLOTAM-TXISGCCNSA-N 492.469 4.904 30 1 JJEF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(C2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189649 LVVRGZZGGMHDKN-JZUMHQTLSA-N 450.604 4.719 30 1 JJEF CCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(c2cccc(Cl)c2)C1=O 1772572372 WIXYCKYRVWJOGS-NRFANRHFSA-N 479.065 4.863 30 1 JJEF C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)O[C@@]12C[C@H](O)[C@]1(C)C3=C(C(=O)C[C@]21C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 2356526662 FQVBBEDMAXTBIY-PZBHSWIOSA-N 498.660 4.913 30 1 JJEF O=C(/C=N/Nc1ccc(Cl)nn1)NCCCCCCCNc1ccnc2cc(Cl)ccc12 28380295 RIFIRDWQYLANTK-RWPZCVJISA-N 474.396 4.908 30 1 JJEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 71315837 JASINZWPLDORHW-XIKOKIGWSA-N 487.396 4.992 30 1 JJEF CCCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 100692386 ZPNLVCLQVZRJJJ-UHFFFAOYSA-N 461.522 4.965 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]([C@@H]2CCCN(C(=O)C(F)(F)F)C2)(C(F)(F)F)N1 587708659 CWCVSPBQLHXMGB-RDGWCUKFSA-N 491.245 4.681 30 1 JJEF C[C@H](n1c(C#N)nc2ccccc21)[C@]1(c2ccc3c(c2)CCC3)NC[C@H]2CC(=O)N(C)c3cccc1c32 963031536 RBKGURCDSIKRCQ-YWSFSJNBSA-N 487.607 4.955 30 1 JJEF CC(C=CC(=O)C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@]2(C)CC[C@@H](O)[C@@]1(C)CO)=CC=CC(C)(C)O 2356480111 PLALDLPGLFATBK-LNXBCFBXSA-N 484.677 4.867 30 1 JJEF CCC[C@@H](CCCO)CCCC(=O)CC(=O)C=Cc1cc(OC)c(O)cc1Cc1ccc(=N)[nH]c1 2356635490 ZMFMNCBOCWFFAA-HXUWFJFHSA-N 482.621 4.700 30 1 JJEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)[C@H](OC(=O)C(=C)[C@@H]3CC[C@]4(C)CCCC(=C)[C@H]4C3)[C@@](C)(O)[C@H]12 6019117 FLMOJAVDPIWHCR-IMVZTAINSA-N 494.628 4.775 30 1 JJEF C[C@@H](CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(F)ccc2Cl)c(Cl)c1 34802692 ZIMAVVDCVUMUBP-VIFPVBQESA-N 471.341 4.917 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1cccc(O)c1 82231157 ZAMMVJYLBSWJML-YVTMLLRDSA-N 453.535 4.721 30 1 JJEF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccc(C#N)cc1)c1ccc(OCF)cc1 139044167 FZWNYPZPRUKVLN-HSZRJFAPSA-N 460.509 4.562 30 1 JJEF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(C#N)cc(Cl)c3[nH]2)CC1 587092077 RFBDLXVJOWFKLL-UHFFFAOYSA-N 458.868 4.893 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C[C@H](C[C@@H]2CCCO2)C(=O)O)c1 587882535 FHQYNKVGBIZXCQ-IRLDBZIGSA-N 474.384 4.516 30 1 JJEF Cc1nc(Cl)c(C#N)c(C(F)(F)F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892882 OMCSTIREACKOFZ-UHFFFAOYSA-N 460.670 4.951 30 1 JJEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1I 587895332 OPWOWPWFPLRVHA-UHFFFAOYSA-N 488.152 4.707 30 1 JJEF COc1cc(Cl)c(/C=C2\CN(C(C)C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)cc1OC 1772590887 XJGBVDCXGFMFGB-PQEHHWQQSA-N 455.986 4.833 30 1 JJEF CC1=C[C@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 2356551541 JAAJQJDZXBNTHH-GSLIJJQTSA-N 461.581 4.988 30 1 JJEF CN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H]1c1ccccc1Br 61936362 IPRDOXXXQJWFAD-QZTJIDSGSA-N 480.156 4.898 30 3 JJEF C#C[C@H](O)CCCCCCCCC#C[C@H](O)CC[C@@H](O)C#CCCCCCCCC[C@@H](O)C#C 14769209 UDCALBBVQCJVFB-KRCBVYEFSA-N 470.694 4.725 30 1 JJEF biogenic C/C(=C\CCC1=CCN(CC(=O)O)C1=O)CC/C=C(\C)CCC[C@H](C)/C=C1\OC(=O)[C@@H](C)C1=O 169723334 ICEYMNYOZJYUCZ-GWCKUUQGSA-N 471.594 4.745 30 1 JJEF CC(=O)N[C@H](Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)c1ccc(Br)cc1 586986655 ZCDYUYLTEAZYHI-OAHLLOKOSA-N 451.246 4.636 30 1 JJEF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2CC#N)cc1 587621762 ZKEJMOYGEXFAFB-UHFFFAOYSA-N 492.513 4.627 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(F)c(I)c1 587894789 AEVCWQRKUIRHGE-UHFFFAOYSA-N 476.116 4.642 30 1 JJEF COc1cc(C(C)=O)c(OC)n1-c1c(Br)cc(Br)c(Cl)c1C#N 587936336 SBGOCZRZCUNGDO-UHFFFAOYSA-N 462.525 4.747 30 1 JJEF O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c(-c3ccc(F)c(F)c3)n2)cc1 1857652036 JORSTRRMGOZNNU-RPPGKUMJSA-N 463.400 4.870 30 1 JJEF C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC)[C@]23C(=C[C@H](OC(C)=O)C[C@H]12)[C@H](OCC)O[C@@H]3OC(C)=O 2356411571 TWFKTSOJWWQSLG-CVIOVCRDSA-N 476.610 4.716 30 1 JJEF CCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C#N)cc1 34131286 QSCPEPZGIRWOPS-GOTSBHOMSA-N 452.576 4.517 30 3 JJEF N#Cc1ccc(Cn2cncc2[C@H](O)c2ccc3c(c2)c(-c2cccc(Cl)c2)cc2nnnn23)cc1 28712108 MPLPDZAVWNUZBT-HHHXNRCGSA-N 491.942 4.796 30 1 JJEF COC(=O)[C@@]1(C)C[C@@H]2[C@](C)(CC1=O)C[C@H](O)[C@]1(C)C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]21C 38912471 FATJTRUVRFSESL-HZYNXAPGSA-N 494.628 4.936 30 1 JJEF biogenic,in-vitro C=CCOC(=O)N1c2ccc(OCCCO[C@@H]3CCCCO3)cc2C[C@H]1[C@@H](CC=C)OC(C)=O 40379577 PSNDJVMVKDYCCN-ISJGIBHGSA-N 473.566 4.560 30 1 JJEF Cc1cc(C)cc(C(=O)O/N=C/c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)c1 58523386 VGENFQGOGUSMLM-UVHMKAGCSA-N 451.429 4.734 30 1 JJEF Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)cc1 96938516 ABPDDHUOGSTTQN-VULFUBBASA-N 480.977 4.554 30 1 JJEF CCCCCCCCOc1cc2[nH]c(-c3cc(S(=O)(=O)NC)cn3C)nc2cc1Br 586947681 ZXVPFFMPIHBABL-UHFFFAOYSA-N 497.459 4.978 30 1 JJEF N#Cc1cncc(-c2ccc([C@@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)c1 963177688 OMKSWYMYSIFDOK-RTWAWAEBSA-N 457.839 4.981 30 1 JJEF CCOC(=O)C(=O)C[C@]1(c2ccccc2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963187206 IAKRQDDFBFKZKG-UHSQPCAPSA-N 452.554 4.884 30 1 JJEF CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 36375748 AVBCFBLLJRMQTN-LSYYVWMOSA-N 499.571 4.977 30 1 JJEF CCCCCCCOC(=O)N1C(=O)NC(C)=C(C(=O)OCC2CC2)[C@H]1c1cccc([N+](=O)[O-])c1 43274149 GGAPSJHYFLZPIE-OAQYLSRUSA-N 473.526 4.995 30 1 JJEF CCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCC 43871776 FGHXZNZJSPIDGC-QFIPXVFZSA-O 481.635 4.659 30 1 JJEF CCCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N\c1cccc(C(C)=O)c1 96910655 XWVAVASBLHJHGT-KPWFMKORSA-N 452.532 4.757 30 1 JJEF C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(O)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 169352085 MENGAYVUMXAGJD-PLQLVBBOSA-N 487.662 4.786 30 1 JJEF N=c1oc2ccccc2cc1-n1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccc(F)cc2)nn1 299825726 JORGFKJNOLDKPP-UHFFFAOYSA-N 491.482 4.602 30 1 JJEF C=C(C)[C@H](O)[C@H](O)C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@@]34CC[C@@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C 2356561337 YVVPJOHKSHNHKP-PHMSFBISSA-N 488.709 4.585 30 1 JJEF Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1C#N 13801627 VVYTWJHISUNCOV-UHFFFAOYSA-N 464.956 4.548 30 1 JJEF CCCCCCOc1ccc(N2C(=O)C[C@@H](S/C(N)=N/N=C(/C)c3cccs3)C2=O)cc1 15974428 DXVAKFMLUVWDMR-WYRWUVFZSA-N 472.636 4.811 30 1 JJEF CN(CCC#N)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccco2)C(C)(C)C)c1O 40866577 SCSNKXZAGMCAGA-SFHVURJKSA-N 454.556 4.765 30 1 JJEF CO/N=C1/c2ccc(OCCCc3ccccc3)cc2[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2[C@@H]1O 64549931 DMCSDEPERZZWIP-YOAWWVFJSA-N 451.563 4.572 30 1 JJEF 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C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(I)c3)[C@H](C)[C@@H]21 1772584730 JRYWADOKJRTPCP-SKRGFDASSA-N 480.342 4.761 30 1 JJEF CCc1ccc(C(=O)/C=C\C(=O)O[C@H](CC=C(C)C)C2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1 1857585477 XSUBICJCIGSEHS-PEBGULEFSA-N 474.509 4.673 30 1 JJEF N#Cc1cnc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cc(Cl)ccn2)c1 1857585626 BKPZJQVDACLSNN-UHFFFAOYSA-N 469.879 4.580 30 1 JJEF CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 2356580541 SJJHQUNCXHGXSK-QMPXJNDFSA-N 456.623 4.605 30 1 JJEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccsc2)c1 28764154 HHIRODMBGMDYOP-VQHVLOKHSA-N 474.692 4.875 30 1 JJEF CCC#CCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc(OCCCCCC)cc2)n1 82073327 AOVALIABTVUSAZ-HSZRJFAPSA-N 452.551 4.862 30 1 JJEF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NCCc3cccc(F)c3)nc2-c2ccc(C#N)cc2)C1 82159748 XCVQPBZWEDSSPC-KDURUIRLSA-N 457.553 4.927 30 1 JJEF COc1cc(OC)c2c(C(=O)/C=C(\O)C(=O)O)cn(Cc3ccc(Cl)cc3Cl)c2c1 103157073 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C#CCOc1ccc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587537668 AFNISDLBKBAZJJ-NZQKXSOJSA-N 451.272 4.870 30 1 JJEF Cc1cc(C)c2c(c1)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1cc(C#N)c(N)nc1O2 587746079 LHXBVKFRKYHDEH-OZAJXLCCSA-N 479.353 4.986 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C 587918978 DHMVNZMPVLTIIO-INIZCTEOSA-N 481.957 4.587 30 1 JJEF O=C(CCC[C@]1(c2ccccc2)NCCc2cc(-c3ccccc3)ccc21)ON1C(=O)CCC1=O 962664787 HNOXCFLLWRWTAS-GDLZYMKVSA-N 468.553 4.520 30 1 JJEF CC(C)=CC[C@@H](OC(=O)CC(C)C)C1=C[C@]2(NCCc3c(C)ccnc32)c2c(O)ccc(O)c2C1=O 963073129 PEUGHKFKEGIYIM-BTYSJIOQSA-N 490.600 4.627 30 1 JJEF CC1=C[C@]2(c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c2c(O)cccc2C1=O 963841946 UHPHSNUJTGDQDO-CLYVBNDRSA-N 463.530 4.723 30 1 JJEF C=CCS[C@@H]1C[C@@H](c2ccc(OCC)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857584966 QSQBKSHZSJPOIP-XPWALMASSA-N 475.632 4.518 30 1 JJEF CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356397058 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N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)/N=C(/NO)Nc2ccc(Cl)cc2)cc1 6010144 YNFOQKJXTTXGDW-UHFFFAOYSA-N 477.329 4.793 30 1 JJEF Cc1cc(C)c(S(=O)(=O)/N=C(\N)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)c(C)c1 13559235 RBDSMVUZBCAAEN-QFIPXVFZSA-N 481.021 4.772 30 1 JJEF CC(=O)O[C@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 13783760 ROWFSYNHZPRCKO-MJWWRNBDSA-N 484.589 4.785 30 1 JJEF C[C@@H]1C[C@]2(C)/C(=N/CCCNCCCCNCCCN)Nc3ccccc3[C@@H]2N(C)c2ccccc21 28567073 HDCSRUUKMLAMTD-SLTKKEMYSA-N 490.740 4.900 30 1 JJEF COc1ccc(S(=O)(=O)O/N=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc1 58608732 GEIYSVCBSQZWKA-HIXSDJFHSA-N 462.310 4.704 30 1 JJEF CCCCCCCCCCCSC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)O 71333772 KIEMIFFUPIMCKP-IBGZPJMESA-N 460.618 4.590 30 1 JJEF CCOC(=O)c1c(/N=C/c2c(O)n(-c3ccccc3F)c(=S)[nH]c2=O)sc2c1CCCC2 169688664 PFHIHEUJEVYYTQ-BHGWPJFGSA-N 473.551 4.607 30 1 JJEF C[C@H]1[C@H](Nc2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc(C#N)cc3)n2)C[C@H]2C[C@H]1C2(C)C 299880564 MMPBXNPPADCLTB-XTFFSAJJSA-N 481.604 4.767 30 1 JJEF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586938591 WWURKRYAYIGTDL-INIZCTEOSA-N 482.553 4.843 30 1 JJEF CCOC(=O)C(=O)C[C@@]1(c2ccccc2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963187199 IAKRQDDFBFKZKG-GGXMVOPNSA-N 452.554 4.884 30 1 JJEF CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)[C@H](C)[C@@H](C)OC(C)=O)[C@@H]1C(C)C 2356538681 NAAYGGKVCGAQLJ-YGZHNXDRSA-N 478.626 4.924 30 1 JJEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1(C)C[C@@H]3OC(=O)[C@@]3(C)C[C@]21O 2356610986 FARDJVHVELJYJS-SDHSXGFTSA-N 484.677 4.978 30 1 JJEF N#C[C@H](c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13729149 QPJUHAUBTBEASL-AREMUKBSSA-N 454.530 4.526 30 1 JJEF CC1(C)Oc2ccc(C(=O)Cc3ccccc3)cc2[C@@H](/N=C(\NC#N)Nc2ccc(Cl)cc2)[C@@H]1O 13800701 OIYAHTIQXNAGOK-RPBOFIJWSA-N 488.975 4.877 30 1 JJEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2 26401291 FMINZTNMQYSSFY-DZXCMTLUSA-N 450.667 4.986 30 1 JJEF C=CC[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C1=O 27194773 WSTAGFAPGFWRIL-DNQXCXABSA-N 474.601 4.644 30 1 JJEF N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccccc2O)nc1NC(=O)c1ccccc1 49807565 OGQQCQMTFHRXRE-UHFFFAOYSA-N 477.524 4.532 30 1 JJEF CC(C)(C)OC(=O)COc1ccc(CC2=C(C3=CN[C@H]4C=CC=C[C@@H]34)c3ccccc3C(=O)C2=O)cc1 72190070 FUPVNXIRQSPKMZ-LVXARBLLSA-N 495.575 4.767 30 1 JJEF in-vivo N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1cncnc1 95580772 VIFWOLIXGZEVGZ-UHFFFAOYSA-N 469.935 4.718 30 1 JJEF CN1CCC/C1=N\C(=O)Nc1c(Br)cc(Br)cc1Br 169315550 GGYTVSDWVKVSPI-MHWRWJLKSA-N 453.960 4.630 30 1 JJEF C[C@@H]1CN(c2nnc(Cc3ccccc3)c3cc(Cl)ccc23)CCN1c1ccc(C#N)cn1 169354070 UKBADOVYIDNIHE-GOSISDBHSA-N 454.965 4.856 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(O)c(Br)c1 587876380 DJIPQVHXFYPUGG-UHFFFAOYSA-N 491.994 4.934 30 1 JJEF Cc1cc(C(=O)O)c(C)n1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882348 VYJPBYSKEJAMDN-UHFFFAOYSA-N 455.341 4.810 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1 587882622 IKCRNAVCPWDJTB-UHFFFAOYSA-N 481.335 4.654 30 1 JJEF N#Cc1ccc2cc3c(O)nc(=O)nc-3n(-c3ccc(OCc4cccc(Cl)c4)cc3)c2c1 1857572276 ADMRQDGQWPZWPG-UHFFFAOYSA-N 454.873 4.695 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccc(Cl)c(Cn2ccnc2)c1 95581441 HOSQBJXGXXPGGC-UHFFFAOYSA-N 489.941 4.645 30 1 JJEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C(=O)OC)cc1 104097144 KNUWCNUMKZXKFE-WGNBWDEFSA-N 481.570 4.926 30 1 JJEF C=C(C)[C@H](C[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CCC=C(C)CC[C@H]12)OC(C)=O 253798655 YHVXAZWWUIIDJA-BDVBWOLYSA-N 460.567 4.928 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CCC#N)nc1-c1ccccc1Br)O2 587377291 MEDWIOZVTUJGKE-FQEVSTJZSA-N 451.324 4.823 30 1 JJEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1cc(Br)c(OCC)cc1NCCC 587935327 DPIAZESBCJKDMI-UHFFFAOYSA-N 467.360 4.664 30 1 JJEF Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C#CC(C)C 1772638853 AFNGPPDCJVQJQX-GYBXLDJFSA-N 472.629 4.860 30 1 JJEF CC1=CC#CC(=O)O[C@H](/C=C(C)/C=C/C=C/CO)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1 1857742661 UIKYNCBNDFRZHQ-VXIUBIITSA-N 483.630 4.646 30 1 JJEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C[C@H]1[C@H]3CC[C@H]3CCC[C@H]31)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H]([C@H](O)CCO)C1 2356364429 UCLMKEZFZBTHAX-NRMNAYSPSA-N 469.710 4.723 30 1 JJEF C=C(C)[C@@H](O)Cc1c(OC)cc2oc3cc(OC)c(OC)c(CC=C(C)C)c3c(=O)c2c1O 14727649 ZIXGZQVFRYTLJJ-KRWDZBQOSA-N 454.519 4.666 30 1 JJEF endogenous,in-man COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccccc1Br 82167546 YBZLFLDUGPUQLJ-CGBFJRLDSA-N 476.367 4.854 30 1 JJEF N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(OC(F)(F)F)cc3)c(Cl)c2)cn1 140063934 LFYMFHGHVWMNJB-UHFFFAOYSA-N 490.873 4.877 30 1 JJEF CCCCCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C\[C@@H]3[C@H](CC/C(CO)=C\[C@@H]12)C3(C)C 169292945 QWEBGLOUXCMOMA-KCSYEOSGSA-N 474.638 4.937 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)nc(Br)c1 587889922 FWAULTOXIMKRIG-UHFFFAOYSA-N 476.983 4.624 30 1 JJEF N#CC[C@@]1(C(F)F)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962567209 CWVBVVSSSGEJAJ-KCWPFWIISA-N 489.478 4.716 30 1 JJEF CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3ccc(Cl)cc3)S2)S[C@@]1(C)c1ccccc1 1857768011 JKOMJVLFAPKKSU-ZIBIDDQLSA-N 456.980 4.639 30 1 JJEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(=O)(=O)C(F)(F)F)cc2)cc1 13589552 QXJAXSYEJHDJFV-UHFFFAOYSA-N 459.559 4.821 30 1 JJEF CCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O 38159206 JYQNEDUZLOVXTD-QHCPKHFHSA-N 482.621 4.562 30 1 JJEF Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CC[C@H](N(C)C)C4)cc23)ccc2[nH]ccc12 40915930 XEAWPTQREKCGSA-UKTKYZJWSA-N 470.602 4.877 30 1 JJEF N#Cc1ccccc1COc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1cccc(O)c1 72183708 IGTFXPRHMCOQPA-UHFFFAOYSA-N 471.557 4.960 30 1 JJEF COc1ccc([C@](C#N)(CCCN(C)CC2=c3ccccc3=C[C@@H]3C=CC=C[C@@H]23)C(C)C)cc1OC 169351696 FFGLLAROOBSLKL-YWFNMOQXSA-N 482.668 4.837 30 1 JJEF C=C1CC[C@@H]2C(C)(C)C(=O)[C@H](OC(C)=O)C[C@@]2(C)[C@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 238732839 VOGMGSXTNFUXDC-HGXKVACJSA-N 498.572 4.708 30 1 JJEF CCOC(=O)c1nn(C(=O)c2ccc(COc3cc(C)c(Cl)c(C)c3)cc2)c(OCC)c1C#N 587874759 GAHWZXMHQYACLQ-UHFFFAOYSA-N 481.936 4.868 30 1 JJEF CNc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)cc1OC 587878078 NFPMELMCKDCMKS-UHFFFAOYSA-N 456.167 4.517 30 1 JJEF C=C[C@@H](C[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21)NC(=O)OCC1c2ccccc2-c2ccccc21 962926624 XZAQGQTYASNZER-ATANMQQVSA-N 486.543 4.949 30 1 JJEF CCOc1cc2c(=NC3CCN(C(C)C)CC3)nc(C3CCCCC3)[nH]c2cc1C#CCN(C)C 1857577820 YYPYDJXRNMZODJ-UHFFFAOYSA-N 477.697 4.696 30 1 JJEF CC(=O)OCC[C@@]1(C)[C@H]([C@@H](C)C=CC(C)C)CC[C@H]1C1=C[C@H](O)[C@@H]2C[C@H](O)CC[C@]2(C)C1=O 2356596403 HURHMFSVMAENRK-LMFWEQIVSA-N 460.655 4.858 30 1 JJEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccs2)c1 28763716 NEIYCJCCYGTVNA-VQHVLOKHSA-N 474.692 4.875 30 1 JJEF in-vitro CCCCCCCNC(=O)c1coc([C@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 36190018 XWBBCTZADGJYFD-FDHFVPJWSA-N 468.594 4.896 30 1 JJEF Cc1cc(C)cc(Sc2c(Cn3cccc3C#N)c(C)[nH]c(=O)c2I)c1 45290795 LLXWINODJGGYQD-UHFFFAOYSA-N 475.355 4.777 30 1 JJEF O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 101909664 MQNNCOYEVPTAGG-RMLRFSFXSA-N 486.373 4.926 30 1 JJEF CC(C)N1CC(/N=C/[C@H](C=N)c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)C1 169704609 SATSIBBDXBFFRY-FXFHGMGESA-N 499.541 4.582 30 1 JJEF C=C[C@](C)(CC[C@@H]1[C@@H](C)CC[C@@H]2C(C)(C)CCC[C@@]12C)O[C@@H]1OC[C@@H](O)[C@H](OC(C)=O)[C@H]1O 238742546 VBMGOBSZDBOQNL-IHDCTNRBSA-N 466.659 4.616 30 1 JJEF CC(C)Cn1cc(C(=O)O)c(=O)c2ccc(Oc3ccnc(Nc4ccc(C#N)cc4)n3)cc21 473130123 KBYAQTCBKSQOFZ-UHFFFAOYSA-N 455.474 4.553 30 1 JJEF CC[C@H](C)n1ncc(I)c1-c1nc2cc(C(F)(F)F)c(C#N)cc2[nH]1 587181584 WDLFYLDAVULDPD-QMMMGPOBSA-N 459.213 4.892 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C2CCN(C(=O)OC(C)(C)C)CC2)N1 587770264 SAHUKWTYVNIQMB-RCDICMHDSA-N 466.395 4.878 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2ncc(C(=O)O)c2C(F)F)cc1 587891955 ITERJAILNJMZBH-UHFFFAOYSA-N 478.282 4.525 30 1 JJEF COc1cc2c(cc1OC)[C@]1(CC(C(C)C)=CC=CC1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963728132 GCYOUOZRMPSEAD-PMERELPUSA-N 498.579 4.759 30 1 JJEF Cc1c[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4cc(NC(=O)c5ccccc5)ccc4[nH]1)C3=CC2=O 27655969 MGFNSHYTBNIEQC-XDBZFTIUSA-N 462.509 4.551 30 1 JJEF COc1cccc(-c2cc(C=O)cc3cc([C@](O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1 40848823 NKHVWSYSXNBDDJ-NDEPHWFRSA-N 463.493 4.810 30 1 JJEF COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/Cc2ccc3c(c2)OCO3)N[C@@H]1CCc1ccccc1 66157379 IHDQFIUNTQLYDR-RUZDIDTESA-N 497.595 4.825 30 1 JJEF N#Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)Nc5cccc(F)c5)C[C@@H]34)cc2)c1 95875214 CBPIBJRMLNNXRJ-HZFUHODCSA-N 484.575 4.821 30 1 JJEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4ccccc4I)[C@@H]3C[C@H]12 103202997 WQWKKONSXCGDFN-AOPFZMJUSA-N 480.342 4.761 30 1 JJEF CC(C)N1CC(/N=C/[C@@H](C=N)c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)C1 169704608 SATSIBBDXBFFRY-OGYFCHMXSA-N 499.541 4.582 30 1 JJEF N#Cc1cc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2cc1C(F)(F)F 586945287 FSIJVYXZBDLVQR-UHFFFAOYSA-N 468.507 4.722 30 1 JJEF COC(=O)C[C@]1(c2cncc(Br)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963186100 GFZKLWASBKLFSO-NOZRDPDXSA-N 476.374 4.774 30 1 JJEF CCCCCCCCCC(=O)N1CCC(NC(=O)[C@H]2Sc3ccccc3N(CC)C2=O)CC1 1772574215 REJKPVOMXBOXBA-XMMPIXPASA-N 473.683 4.762 30 1 JJEF COc1ccc(C(C#CCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 1857751404 YTMCECKXTQOAEA-QHCPKHFHSA-N 499.607 4.847 30 1 JJEF C#CCCCC(=O)N1CCN(c2cc(Nc3ncc(/C=C/c4cccc(C)c4)s3)nc(C)n2)CC1 1911585337 DGCBTTMLYPMYQE-VAWYXSNFSA-N 486.645 4.916 30 1 JJEF O=[S@](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ccn1)c1nc2cscc2[nH]1 34800249 HUZFPCXHCQXQNO-HKBQPEDESA-N 493.401 4.877 30 1 JJEF N#CCCN(CCC#N)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc(C#N)cc1 82217206 SZEXDPVCDMKJQU-UHFFFAOYSA-N 469.936 4.550 30 1 JJEF COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1/N=C/c1c(C)nn(-c2ccccc2)c1O 101640970 YCEQLGTZFRUJGT-WGOQTCKBSA-N 476.558 4.755 30 1 JJEF COc1ccc(-c2cc(-c3cccn3C)c(C#N)c(=O)n2C(=S)Nc2ccc(F)cc2)cc1OC 103200651 IGDTXPLJGSFIBK-UHFFFAOYSA-N 488.544 4.794 30 1 JJEF C=C1CC/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 169370206 AKSALEFCWBDVLE-AWNVYALFSA-N 460.567 4.928 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2c[nH]c(C#N)c2)(C(Cl)(Cl)Cl)N1 587683995 PZVHQEQKZDZJMQ-VXJOIVPMSA-N 451.554 4.936 30 1 JJEF COc1ccc([C@]2(C[C@H](C)C#N)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962921508 BWLRVGZTEYWIJU-CCXQXCJASA-N 458.514 4.585 30 1 JJEF CCCCC(=O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=CC=CCC[C@@H](O)CC1=C(C)C(=O)[C@@](C)(O)O1 2356335134 UIEPAKOEVRDAJJ-NMXHVJOPSA-N 462.627 4.551 30 1 JJEF CC(C)[C@]12C=C[C@](C)(CC1)[C@H]1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)[C@@H]12 45323783 LLWQKVNCVOMJFF-FYLINZPCSA-N 451.636 4.900 30 1 JJEF CC(C)=CCC/C(C)=C\C[C@]1(O)C(=O)C2=C(C(=O)[C@@]1(Cl)CC=C(C)C)C(O)=C(C)C(=O)C2=[N+]=[N-] 83924506 COCMOVPRLPNXAB-FSCWYTIRSA-N 486.996 4.668 30 1 JJEF in-vitro CCOC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 95589843 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CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2CC3=C(C)C(=O)O[C@@H]3C=C(C)CC[C@H](OC(=O)c3ccccc3)[C@@]12C 2356494512 GAGKMCOQPVBDOW-GTMHFIIBSA-N 494.584 4.700 30 1 JJEF COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CN1CCCN(C)CC1 45186835 VUYVUNLQCAKMLQ-UHFFFAOYSA-N 454.574 4.624 30 1 JJEF CS(=O)(=O)/N=C(\O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1 49073483 MEDVXXBQDLZPRM-UHFFFAOYSA-N 477.586 4.555 30 1 JJEF Cc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 82158150 GXWLTJGZFHXMSX-UHFFFAOYSA-N 468.601 4.519 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(C(F)(F)F)nc1O 587891383 BLORCIKSHAXSIJ-UHFFFAOYSA-N 482.083 4.586 30 1 JJEF CCOC(=O)c1csc(Cc2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587897713 QEMDCJZQWZICHQ-UHFFFAOYSA-N 487.408 4.928 30 1 JJEF Cc1ccccc1[C@@]1(CC#N)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963067425 QBBNHVZQDVDVOE-LXWOLXCRSA-N 489.572 4.631 30 1 JJEF COc1ccc(-n2nc(C#C[C@H](C)N(O)C(=O)c3cccnc3)cc2-c2ccc(C)cc2)cc1 28101559 CUUSTGBVBGDOHQ-FQEVSTJZSA-N 452.514 4.523 30 1 JJEF C=CCNC(=O)[C@]1(N(C(=O)c2cccnc2)[C@H](C)c2ccccc2)CCCc2cc(OC)ccc21 28953464 KSGIVPVKLNLYTG-PBBNMVCDSA-N 469.585 4.828 30 1 JJEF C[C@@H](C(=O)N(C)Cc1ccccc1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccccc3)nn2)O1 40934093 POCHLSFKFWEKAX-SFUJYVBYSA-N 486.616 4.502 30 1 JJEF CC(C)Cc1cc(C(=O)NCC2(C#N)CCN(CCc3ccccc3)CC2)nn1-c1ccccc1 72123343 MOBKDWMWOOVQRE-UHFFFAOYSA-N 469.633 4.649 30 1 JJEF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C#N)cc(Cl)c3[nH]2)C[C@H](C)O1 586968020 JHEOLEFWRUDFTM-KBPBESRZSA-N 464.982 4.937 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc(I)c2)N1 587737919 IGCRBPGYKDWPLU-BBATYDOGSA-N 485.138 4.884 30 1 JJEF CC(C)(C)C(=O)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Br 587888870 BYTDFXWIYFSEPU-UHFFFAOYSA-N 497.220 4.846 30 1 JJEF CN(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2)c1 1857615719 IJSTYVUOTHDSEX-VWLOTQADSA-N 478.474 4.942 30 1 JJEF 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](CC(=O)OC)[C@]12C 15778309 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CCCC1=CC(=O)C=C2CC[C@@H]3[C@@H]4C[C@H](C)[C@](OC(=O)CC)(C(=O)O)[C@]4(C)C[C@H](O)[C@@]3(F)[C@]12C 253637185 SCKLKYBJRUIRCX-SOCJBPCYSA-N 476.585 4.550 30 1 JJEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Br)c(F)cc2[nH]1 587088943 GHFPKHVZLOCEDK-UHFFFAOYSA-N 459.062 4.547 30 1 JJEF N#Cc1cc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)ccc1N 587250066 RYJSEJDHPOJFCR-UHFFFAOYSA-N 457.437 4.503 30 1 JJEF O=C(ON1C(=O)CCC1=O)c1ccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587516343 CGVIJMAWDINDJJ-PMERELPUSA-N 495.531 4.695 30 1 JJEF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC#N 587675289 ASSZUJGJXNMQNN-XTZNXHDOSA-N 484.163 4.885 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccccc2I)N1 587739826 VZGMJLMOXFCAPC-BBATYDOGSA-N 485.138 4.884 30 1 JJEF CC1(C)C(=O)Nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(Br)cc21 587889051 UVFFTVGQECISRK-UHFFFAOYSA-N 480.189 4.696 30 1 JJEF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](Cc2nc3ccccc3o2)(C(F)(F)F)N1 962703280 IDHZFKYWENDLNZ-KSSFIOAISA-N 462.321 4.585 30 1 JJEF COC(=O)c1cccc(NC(=O)C[C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963182903 AFUJVJBIDCSZPU-NAKRPHOHSA-N 453.542 4.840 30 1 JJEF C=C(C)CNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772608757 CRAOGFHSBLWDTG-KKLQWCBXSA-N 471.548 4.569 30 1 JJEF C[C@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(C(F)F)c(-c2cc(Cl)ccc2C#N)cc1=O 1772623388 SDGTVFLLMIACAE-GFCCVEGCSA-N 471.847 4.876 30 1 JJEF C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc(Nc2nc(=N)[nH]c(=N)[nH]2)cc1 1857612874 QLOMFSUKHNOBPB-WXMAUWIXSA-N 486.392 4.707 30 1 JJEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)s2)cc1 1857638615 VLGYMHQESOADRB-JOCHJYFZSA-N 488.609 4.871 30 1 JJEF C=CCc1ccc(OCCCc2cn(Cc3ccc(I)cc3)nn2)c(OC)c1 1857749757 NJAFRSGPTOKJAZ-UHFFFAOYSA-N 489.357 4.680 30 1 JJEF COc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 2356383789 YVVDUFULXOLBLJ-AREMUKBSSA-N 471.509 4.895 30 1 JJEF CCCCCC[C@H](C)C=C(C)C(=O)O[C@]1(C)C(=O)C=C2C=C(C3=C(C)C[C@H](O)CC3=O)OC=C2C1=O 2356534692 IOPDDPJESUGXJM-GIAYIEFMSA-N 496.600 4.758 30 1 JJEF CCCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1 3190530 ZJIXQBUMCMCDJO-OKHMJZBSSA-N 451.522 4.615 30 1 JJEF biogenic COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)NC(=O)N[C@H]2c2ccccc2)ccc1O 84616655 WLPPNHGMOSPRES-SJOHIOJYSA-N 498.535 4.719 30 1 JJEF O=S(=O)(c1ccc(F)cc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 103248796 XCJCRDUPVLFMDD-UHFFFAOYSA-N 499.326 4.896 30 1 JJEF COc1ccc(NN=C(C(C)=O)[C@]2(C)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962636897 JIUBJGAEBLWHIP-IRPSRAIASA-N 468.601 4.714 30 1 JJEF COc1ccc2c(c1OC)[C@]1(/C(=C(/C)Nc3ccccn3)C(=O)c3ccccc31)N(C)[C@H](C)C2 962637024 OFAFRLFRYNKDFA-OVEQKMOUSA-N 455.558 4.801 30 1 JJEF C=C[C@](C)(CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C)O[C@@H]1OC[C@H](OC(C)=O)[C@H](O)[C@@H]1O 2356453768 KQERIIZMOMMTNQ-GLBVOYSZSA-N 466.659 4.616 30 1 JJEF CCOC(=O)CC[C@H](C)[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 2356609917 AQLBEZWXOMWPSR-XOXPMFFXSA-N 486.649 4.613 30 1 JJEF C=CC[C@@H]1c2ccc(F)cc2CC[C@H]1NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 13804521 VYJLFWQNAXRRCH-VUQMRDPMSA-N 484.637 4.701 30 1 JJEF COc1ccc(/C(=N/Cc2ccc(F)cc2)c2ccc(=O)n(Cc3ccc(F)cc3)c2)c(O)c1 45245490 PIEXARZUGFXFEU-KDJFERLWSA-N 460.480 4.927 30 1 JJEF C=CCN(CC=C)c1nc(NCCc2cc(OC)ccc2OC)nc(Oc2ccc(OC)cc2)n1 82066222 OOCQZRJPUJAACD-UHFFFAOYSA-N 477.565 4.523 30 1 JJEF N#Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5cccc(F)c5)C[C@@H]34)cc2)c1 95875219 CBPIBJRMLNNXRJ-UPRLRBBYSA-N 484.575 4.821 30 1 JJEF Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)(C)C)[C@@H]3c3ccccc3OCCO)cc2)on1 96176450 UICZHYAYPKFHQS-QHCPKHFHSA-N 476.529 4.536 30 1 JJEF Cc1cc(C)c(-c2nnc([C@@H]3CCCO3)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 149982457 PUHZSUMDEXWFSE-DEOSSOPVSA-N 455.562 4.832 30 1 JJEF N/C(=N\c1cccc(OC[C@H](O)c2cccc(/N=C(\N)c3cccs3)c2)c1)c1cccs1 169730645 ZCTCFQXRJWOQIL-FQEVSTJZSA-N 462.600 4.996 30 1 JJEF Cn1ccc(COc2ccc3nc([C@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(C#N)cc4)c3c2)n1 221568171 XLLATHNCWICDAZ-GOTSBHOMSA-N 469.545 4.627 30 1 JJEF N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)c(Br)c3)o2)cc1 299826518 PMEWPGUEJBPVBO-UHFFFAOYSA-N 474.362 4.843 30 1 JJEF C=C1OC2=CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@]2(C)[C@]12CC[C@]1(C)C2=CC(=O)O[C@@H]1c1ccoc1 2356471297 NSCZLWCHFDNMJH-RGRNRJRYSA-N 466.530 4.813 30 1 JJEF CCCCCC=C(c1cc(Cl)c(O)c(C(=O)NO)c1)c1cc(Cl)c(O)c(C(=O)NO)c1 5729373 BAWZYPZGXYOSON-UHFFFAOYSA-N 469.321 4.655 30 1 JJEF C=CCCC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC 13780892 YTYSAJVCFCWJDA-TVZXLZGTSA-N 472.626 4.669 30 1 JJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 82230842 LCCJAQQCXJHBLP-OASRVJIHSA-N 451.441 4.722 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-n2ccc(C(F)(F)F)n2)c1 95585695 XXUBZTWQIATTLY-UHFFFAOYSA-N 491.476 4.812 30 1 JJEF N#Cc1ccc(-c2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)cc4)n3n2)cc1 113138205 OXNZJMIWECQWDQ-UHFFFAOYSA-N 492.583 4.666 30 1 JJEF CC(C)OC(=O)N[C@@H]1Cc2[nH]c3ccc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cc3c2C1 587886132 DFUMMPWMLYHLFJ-IBGZPJMESA-N 498.410 4.787 30 1 JJEF CC(C)(C)OC(=O)NCc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893844 GTEPTVNBBGOLJX-UHFFFAOYSA-N 465.352 4.868 30 1 JJEF CC1(C)OB(c2cccc([C@@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)c2)OC1(C)C 962951697 FRTRSFRVCGTEJB-QFIPXVFZSA-N 473.344 4.745 30 1 JJEF C=C(C)[C@@H](O)C[C@@H](C(=O)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35C[C@@H](O)[C@]12C 2356485352 CZTUUAKNZRBSHH-UPDNBDGKSA-N 470.650 4.769 30 1 JJEF C[C@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CO)C(=O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@@]12C 2356781518 BGTLKLBADYDTBD-NBMSKFIHSA-N 488.709 4.668 30 1 JJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)s1 20190690 GYJIJCRKBVHYAA-FQXYHXTDSA-N 463.621 4.806 30 1 JJEF N#Cc1cc(-c2ccnc(Nc3cncc(C4=CCCCO4)n3)c2)ccc1OC1CCOCC1 146605569 HIONSSOVORAGDX-UHFFFAOYSA-N 455.518 4.863 30 1 JJEF CN1CCc2nc(NC(=O)c3cccc([C@@H]4CCCN4C(=O)Nc4ccc(C#N)cc4)c3)sc2C1 199997358 UOHQIGUFXWZFIW-QFIPXVFZSA-N 486.601 4.624 30 1 JJEF C=C1[C@@H](C[C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132 238739612 LDNBBSVXTMHWHQ-RHDPZACVSA-N 482.573 4.728 30 1 JJEF N#Cc1cccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c12 587238277 ZSYWKYFFRMRWHH-UHFFFAOYSA-N 464.525 4.979 30 1 JJEF C#Cc1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN5CCOCC5)cc4)cc23)c1 653780858 YIBVCPOUYZFJLW-UHFFFAOYSA-N 478.556 4.831 30 1 JJEF CCOC(=O)C[C@]1(c2ccc(C#N)cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962623196 CMXZDARSGKONGP-UHSQPCAPSA-N 451.570 4.502 30 1 JJEF N#CCc1ccc([C@]2(c3cccs3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)s1 962702884 SWAYLMZTPVICMN-UZLBHIALSA-N 466.481 4.924 30 1 JJEF CO[C@H]1C[C@@H](c2cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)cc2-c2n[nH]c(C)n2)C1 1772624319 KVKHPEZVTCXXAF-ZRZAMGCNSA-N 469.589 4.872 30 1 JJEF CC=C(C)C(=O)O[C@@H]1[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]3[C@H](CC[C@]4(C)O[C@H]4[C@]12C)C3(C)C 2356541820 IKXNWNFFCCKMQQ-SLHSJOSXSA-N 472.622 4.951 30 1 JJEF CCCCCC[C@@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 13782762 JSDNXNIANIQEHY-LOSJGSFVSA-N 491.632 4.554 30 1 JJEF COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(CN(C)C3CCCCC3)ccc21 42878548 CQCKNCKQMQAWLH-UHFFFAOYSA-N 459.594 4.961 30 1 JJEF Cc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)cc2)cc1F 45168084 KQQHADKKLCJVNG-UHFFFAOYSA-N 456.565 4.966 30 1 JJEF COc1ccccc1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)sc1-c1ccccc1OC 82065329 KVSLGWGZCXUWAR-NRFANRHFSA-N 491.613 4.884 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1Oc1ccccc1 95583553 RMZPRNRFWJWWDG-UHFFFAOYSA-N 450.501 4.795 30 1 JJEF CC[C@H](C1=C(O)O[C@@H]2CCCC[C@@H]2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 100781592 GEJAIAYRQKUFAQ-FDFHNCONSA-N 466.559 4.780 30 1 JJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)CCN2CCCCC2)[C@@]13C(=O)O 101350252 KWFPARPJXDMLBP-JPXVQQPZSA-N 485.665 4.720 30 1 JJEF COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(F)c3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 143669069 XBTJBIPZTGKTKB-RUZDIDTESA-N 498.510 4.915 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cn(S(=O)(=O)c2ccccc2)cc1Br 587919195 IQXXVRVJIFXHQW-UHFFFAOYSA-N 450.741 4.549 30 1 JJEF CCc1cc2cc(C#Cc3cc(Cl)ccc3OC)cnc2n1S(=O)(=O)c1ccccc1 587919416 OGMLIKPAMVOOHK-UHFFFAOYSA-N 450.947 4.898 30 1 JJEF C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 2356463518 CLTGDTVOPJESPX-DGOANKHESA-N 488.665 4.535 30 1 JJEF C=C1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1CC(C)=CCC[C@@](C)(OC(=O)CCC)[C@H]2O1 2356588779 GSURVJLXIJFBFS-HMZWGCPASA-N 490.637 4.924 30 1 JJEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4cc[nH]c4c3)C[C@@H]1C)C2=O 2356645986 LUSUNPFDGRNCFJ-MCFWBGNESA-N 452.894 4.757 30 1 JJEF Cc1ccc(/N=C(O)/C(C#N)=c2\s/c(=C/C=C/c3ccccc3)c(=O)n2-c2ccccc2)cc1C 15973830 HCRGZOKXMAQNOO-ABMHTAHZSA-N 477.589 4.972 30 1 JJEF C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23C[C@H](c2ccc(Cl)cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O 72176515 XKEUJTZKEJWOMA-NTTBHUSHSA-N 493.987 4.810 30 1 JJEF COc1cc([C@@H]2CC(=NOC(=O)c3ccc(F)cc3)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O 95562315 VTCCIDWJKOPQRX-VXKWHMMOSA-N 494.519 4.975 30 1 JJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCCCCC 102343147 TXLJIPPNWWDWMS-GYLKUQNKSA-N 476.654 4.874 30 1 JJEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cccnc2)[C@@]13C(=O)O 169329764 GQHFRVXYWJJTDO-KJZCIRLRSA-N 451.563 4.553 30 1 JJEF Cc1cc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cncc(Cl)c2)ccc1C#CCO 621485599 AFQXOOGFGHZKAC-JOCHJYFZSA-N 466.994 4.748 30 1 JJEF Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C#N)c1C 13560324 JOBUYXCZCOHOSS-UHFFFAOYSA-N 464.956 4.548 30 1 JJEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@H](NC(=O)c1ccccc1)[C@H]2c1ccccc1Br 66122873 KAKIJENSCRWOQY-PZJWPPBQSA-N 468.347 4.531 30 1 JJEF COc1ccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cn1 95581368 IPYCVSIXTVHHLE-UHFFFAOYSA-N 482.518 4.818 30 1 JJEF CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@]4(Oc5c(c(O)cc6c5C(C)(C)[C@H](C)O6)C(=O)C4=C[C@@H]31)C2=O 169672590 SSBHLVYWWRGJOH-NVSCDHTKSA-N 464.558 4.814 30 1 JJEF COc1cc(OC)cc(N(C/C(=N\O)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219359185 HRMKTZOBLPIBBW-XLVZBRSZSA-N 460.538 4.672 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Oc2ncccc2C(=O)O)c1 587881855 DZKKWDBNGOWZGS-UHFFFAOYSA-N 455.297 4.589 30 1 JJEF N#Cc1ccc(C(=O)N[C@H]2CC[C@H](Oc3ccnc4c(Br)cccc34)CC2)cc1 1772656871 DAZKXJJTODKOBG-IYARVYRRSA-N 450.336 4.989 30 1 JJEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(C(C)C)cc4)C[C@@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1857639306 FLOCWYYNCCGSOG-JPIUROBASA-N 452.547 4.885 30 1 JJEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](C[C@@H]3C(=O)O[C@@H]4CC(C)=CCCC(C)=C[C@H](O)[C@H]34)CCC(C)=C[C@H](O)[C@@H]12 2356495244 LBGWJDAAVFZTFT-MUUDKCKZSA-N 496.644 4.733 30 1 JJEF COCC/N=C(\O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 34859690 BGYLQCQUFZXZBH-JWQCQUIFSA-N 460.530 4.792 30 1 JJEF N#Cc1ccc(/C=C\c2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)O)c1 84733625 IQUWNYCTJYEFBD-XQRVVYSFSA-N 464.930 4.832 30 1 JJEF N#Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(CNCCN3CCNC3=O)n2)cc1 114592267 UAZITTBSVVDYKN-UHFFFAOYSA-N 481.478 4.546 30 1 JJEF COC(=O)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCc2cccc3ccccc23)cc1 143573855 XYCUMRCEIXIERA-SANMLTNESA-N 492.531 4.842 30 1 JJEF CCOC(=O)[C@@H](C#N)[C@@H]1c2cc(-c3ccc(C(C)(C)C)cc3)ccc2OC(=N)[C@@H]1C(=O)OCC 169719774 GYUVNJFTYSTNFZ-ACIOBRDBSA-N 462.546 4.987 30 1 JJEF CC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(=O)c3ccccc3)C(=O)C(C)=C[C@H]3[C@H](CC=C(C)[C@H](O)[C@H]12)C3(C)C 253683365 MZSLFIHMXSUKAF-FFIPUAIFSA-N 480.601 4.668 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(C#N)c(=O)n(C3CCCCC3)c1)(c1cc(F)ccc1O)O2 587384438 DEKBAPRRFNTJRV-NDEPHWFRSA-N 487.531 4.870 30 1 JJEF CC(=O)OCc1c(Br)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877335 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O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](CS)Cc1cccc(-c2ccccc2)c1 13911089 UTTWAEPAUFKXSD-RDGATRHJSA-N 458.583 4.736 30 1 JJEF Cc1cn(Cc2ccccc2)nc1Oc1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1C#N 95583104 NUKOMAREQYEISZ-UHFFFAOYSA-N 485.978 4.815 30 1 JJEF O=C1C=C(N(Cc2cn(Cc3ccccc3)nn2)c2ccc(Cl)cc2)C(=O)c2ccccc21 299826525 MOKHELIWTLKUEK-UHFFFAOYSA-N 454.917 4.950 30 1 JJEF CC(C)(C)c1cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)c(O)c(C(C)(C)C)c1 299828716 SJQRIJODYNASLR-JFLMPSFJSA-N 483.682 4.849 30 1 JJEF C=CCN1C(=O)S[C@H](Cc2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)C1=O 587038827 MPZFQDOGOYXTIS-GOSISDBHSA-N 472.364 4.697 30 1 JJEF C#CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587681518 XSUUVWPVUUXCJN-WYRIXSBYSA-N 453.149 4.986 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cc(I)cnc12 587894881 GAERCBXTFXPZFW-UHFFFAOYSA-N 495.147 4.857 30 1 JJEF Cc1cc2c(cc1F)[C@@](c1cc(B3OC(C)(C)C(C)(C)O3)ccc1N)(c1ccccc1F)NCC2 962092856 NTOIITSWBUVDCB-MUUNZHRXSA-N 476.376 4.592 30 1 JJEF COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccccc5)C[C@H]34)cc2)cc1 95569399 JOGSQULAYHUMTL-OCBJUFRSSA-N 495.623 4.552 30 1 JJEF N#Cc1c(-c2cccc(F)c2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N 103134571 HOWFGPZCWUYFGL-KVAAJVFYSA-N 499.509 4.715 30 1 JJEF C=CCN(C(=O)CSc1nc2nncc-2c(O)n1-c1cccc(C(F)(F)F)c1)c1ccccc1 103971922 MQBWLMILEUWGTB-UHFFFAOYSA-N 485.491 4.803 30 1 JJEF CC(=O)O[C@H]1/C(C)=C/C[C@H]2[C@H](/C=C(\C)C(=O)[C@@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@H]13)C2(C)C 169307821 CAVBUGMAOTUZCY-ZGHPEZJSSA-N 480.601 4.668 30 1 JJEF CCc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C#N)cc1 587620626 FMOJBLFLMQWVNA-UHFFFAOYSA-N 476.514 4.987 30 1 JJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OCc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 621441645 VPDCEIFSURUYRE-GFWMJCOUSA-N 490.512 4.792 30 1 JJEF C=C[C@@H](C[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21)NC(=O)OCC1c2ccccc2-c2ccccc21 962926627 XZAQGQTYASNZER-IMDCKVJKSA-N 486.543 4.949 30 1 JJEF CC1(C)OB(c2cccc([C@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)c2)OC1(C)C 962951691 FRTRSFRVCGTEJB-JOCHJYFZSA-N 473.344 4.745 30 1 JJEF Cc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c(C#N)c(N4CCOCC4)n3)c2c1 1857601806 CFCMPKNGUODIPA-UHFFFAOYSA-N 470.554 4.559 30 1 JJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(I)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26404707 XMQMZYQNOSKHEN-BIQLSFLYSA-N 498.449 4.533 30 1 JJEF COc1ccc2c(c1)/C(=N\OCc1ccccc1)c1c-2c(N2CCNCC2)nc2ccccc12 29056667 SNAMFKPYLXCZAK-TVKQRKNISA-N 450.542 4.603 30 1 JJEF Cc1ccc2c(/N=C(/NC#N)N3CCN(C(=O)c4ccc(Cl)cc4)C[C@@H]3C(C)C)cccc2n1 43119210 ZSAPUKPTEUNVQN-XMMPIXPASA-N 474.996 4.737 30 1 JJEF C#CCN1C(=O)[C@@]2(O[C@@H](COc3ccccc3)CC3=CCC[C@@H]32)c2c(Br)cccc21 66156713 YUMHUODANKXOKJ-RNHFSVANSA-N 464.359 4.829 30 1 JJEF COc1ccc([C@@H]2CC(=NOC(=O)c3cc(O)c(O)c(O)c3)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931332 JWQLDBJRZDOTEX-ZRZAMGCNSA-N 492.528 4.542 30 1 JJEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Br)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1 105578872 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COc1cc2ncc3c(c2cc1OCc1cccs1)n(-c1ccc(C#N)cc1F)c(=O)n3C 145752771 VXPQBPILPQCNAZ-UHFFFAOYSA-N 460.490 4.537 30 1 JJEF CO[C@@H]1C[C@@H]2/C=C(C)\C=C\C=C/C(=O)N[C@@H](c3ccccc3)C/C=C\CC[C@@H](O)C/C(O)=C\2C1=O 169355288 SVXUFHVDTBWOSH-BRCRUCKTSA-N 477.601 4.810 30 1 JJEF CCOC(=O)[C@@H]([C@@H]1CCc2c(nc3c(oc4ccccc43)c2-c2cccc(OC)c2)C1)[N+](=O)[O-] 587362218 FERNZZLZWZEEEV-VOIUYBSRSA-N 460.486 4.970 30 1 JJEF COc1ccc(-c2nn(CCC#N)cc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587583407 VYKJHHPLTNMSDE-YIXXDRMTSA-N 467.481 4.881 30 1 JJEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C#N)cc3)c(C)c2c1 587620880 IKDQJPPSYRREIY-UHFFFAOYSA-N 462.487 4.733 30 1 JJEF COCCCN1CCc2ccc(OC)cc2[C@@]12CCCC(=O)/C2=C\Nc1cccc(OC)c1 961327139 TYUPBGXBEKGQGD-BSGTYYGESA-N 450.579 4.543 30 1 JJEF COc1cccc([C@@]2(c3cccc(C#N)c3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)n1 962963655 YIBMVKMGNNRXKZ-SANMLTNESA-N 479.502 4.924 30 1 JJEF COc1cccc(-c2[nH]c(=NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)c1 1857556616 SITDVMGRGUKXIB-BUHFOSPRSA-N 464.525 4.944 30 1 JJEF CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3cccc(Cl)c3)S2)S[C@]1(C)c1ccccc1 1857767224 BWFNJSKTDJYJMQ-NYXAKURHSA-N 456.980 4.639 30 1 JJEF N#Cc1ccc(NC(=O)N[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@H]2Cc2ccccc2)cc1 206045129 XHICPXAENJPUSK-MEWSVHOLSA-N 456.590 4.862 30 3 JJEF C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C 256967256 SXYZQZLHAIHKKY-WQFABYFZSA-N 495.031 4.595 30 3 JJEF in-vitro O=C(O)C[C@H](O)C[P@](=O)(O)C#CC1=C(c2ccc(F)cc2)c2ccccc2C12CCCCC2 26748295 KKHWVBUSZXDFOQ-FQEVSTJZSA-N 468.461 4.910 30 1 JJEF Cc1noc(C)c1CO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 28020785 NNNHODMAPCGFCH-OFVLWSPKSA-N 454.567 4.718 30 1 JJEF Cn1cncc1[C@](O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1 38481433 NOCAUXIJQHYHJE-AREMUKBSSA-N 450.454 4.897 30 1 JJEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 82231194 HIYQYFLAFZOVHL-VRIWMYKFSA-N 495.494 4.738 30 1 JJEF C=C[C@](C)(CC[C@@H]1[C@@H](C)CC[C@@H]2C(C)(C)CCC[C@@]12C)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](O)[C@H]1O 238743356 KQERIIZMOMMTNQ-JMYFMJCVSA-N 466.659 4.616 30 1 JJEF COc1ccc(-c2nc3sc(C)nn3c2C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 473113336 IUGLIDJDUDJYOI-IZZDOVSWSA-N 465.531 4.697 30 1 JJEF CC1=C(SCCO)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O 587846298 QGCGONDCNDEPPO-VERVWZFWSA-N 462.384 4.562 30 1 JJEF COc1ccc([C@@H](O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587885331 ZABYTSXAMJBBAW-VWLOTQADSA-N 454.353 4.794 30 1 JJEF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cncc(C#N)c2)C3=O)cc1 653849899 OUTLHOXZYJGDEE-UHFFFAOYSA-N 494.960 4.506 30 1 JJEF CCCCCCCOc1ccc([C@@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962909244 WNGWADMHTSHVDD-BKMJKUGQSA-N 457.542 4.882 30 1 JJEF CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356568498 CEUVHLKCEJLVTP-ODCAPIESSA-N 491.068 4.583 30 1 JJEF CC(=O)[C@H]1[C@H](C=C(C)C(=O)O)[C@@H](C(C)=C2C(=O)C[C@@H]3[C@]2(C)CC[C@@H]2C(C)(C)C(=O)CC[C@]23C)C[C@H]1O 2356797834 OMSBUBXWNXSBCU-OLTUYXSRSA-N 498.660 4.937 30 1 JJEF O=S(=O)(c1ccc(Br)s1)N1CCC(/C(O)=N/[C@@H]2CCCc3ccccc32)CC1 20154217 MENOVDPBIAABHQ-QGZVFWFLSA-N 483.453 4.945 30 1 JJEF CCCCCCCCCCCCCCCCCCN1C(=O)CS[C@H]1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 95556508 CXIJISKWMUWHDW-MQNYBYKRSA-N 487.747 4.631 30 1 JJEF COc1cc([C@@H]2CC(=NOC(=O)c3cccc(O)c3)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O 95557803 DYCZVMZGOOZAKO-SZPZYZBQSA-N 492.528 4.542 30 1 JJEF N#Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccccc5)C[C@@H]34)cc2)c1 95873647 XVJXRFRHWWJGLK-UPRLRBBYSA-N 466.585 4.682 30 1 JJEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)O)[C@@H]1c1ccc(C#N)cc1 115645958 RRKQYMJDNSVFCG-OAQYLSRUSA-N 457.408 4.508 30 1 JJEF in-vitro N#CCC[C@]1(c2cccc(C#N)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963442488 DEGAWKNXVOCBSO-SVEHJYQDSA-N 474.520 4.739 30 1 JJEF CC1=C2C[C@](C)(CO)C[C@@]23O[C@@H]2O[C@]4(C)C5=C(CC[C@@](C3=O)([C@@H]52)C12CC2)C(=O)C1=CC(C)(C)C[C@H]14 2356441666 AHANYUXVBOKBMV-KGWIHCBTSA-N 476.613 4.590 30 1 JJEF C=C(C)C(=O)[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@@]23C)O1 2356528353 XUMSZWVXRFLQPC-KTOOPRHWSA-N 484.677 4.795 30 1 JJEF COCC(=O)Nc1ccc(CO[C@@H](c2ccc(C#N)cc2)c2cncn2C)c(-c2cccc(OC)c2)c1 13559193 FWKRIHUCKMGEAT-LJAQVGFWSA-N 496.567 4.858 30 1 JJEF CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)[C@@H]1C(=O)O[C@@H]2CCCCCC[C@@H]2C1=O 36140156 VMOMGKUDELVRCK-JBXUNAHCSA-N 494.613 4.934 30 1 JJEF Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCN1CCOCC1 66136533 TXIRDIAXSNWNPA-UHFFFAOYSA-N 480.971 4.974 30 1 JJEF C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3cc(N)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 73224612 AFMDVDGFVLGVNM-HQNYBAHZSA-N 494.632 4.725 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccc(F)cc1F 95582027 RAGJZTDAFUUXPP-UHFFFAOYSA-N 470.482 4.948 30 1 JJEF Cc1ccc(N/C(S)=N/c2cc(C(=O)O)ccc2N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1C 101893249 JNTSRKRXXHOVPC-ICSRJNTNSA-N 488.613 4.816 30 1 JJEF O=C(O)/C(O)=C/C(=O)c1cc(Cc2cccc(Cl)c2)cn(Cc2ccc(Cl)cc2)c1=O 103004502 BZQLNEBRHXUXNQ-NHDPSOOVSA-N 458.297 4.503 30 1 JJEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@H](C(=O)O)c1cccs1 169704788 ULILTHGEFMXJBW-DEOSSOPVSA-N 470.510 4.935 30 1 JJEF CC(CCN1CCCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 299813703 OQRFYDOAQDEDPP-NOZRDPDXSA-N 490.652 4.753 30 1 JJEF C#CCNC(=O)c1ccccc1[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587753965 IKSCCUHRJSYYTR-WGDIFIGCSA-N 477.377 4.777 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccccc1I 587895515 RKOTYGRRJZOTOS-UHFFFAOYSA-N 458.126 4.503 30 1 JJEF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1cncc(F)c1N=[N+]=[N-] 963070082 KXHDWWSIHZVOGA-NPPFBWRTSA-N 496.499 4.731 30 1 JJEF CCCCCCCCCCCCC[C@H](O)C[C@@H]1C[C@H](O)C[C@]2(C[C@@H]3OC(=O)C=C[C@H]3O2)O1 2356399647 CQCWVLFAKBDZBV-DGFFUPKMSA-N 452.632 4.945 30 1 JJEF Cc1ccc(-c2cc(NCNCCCCS)ccc2C(=O)N[C@@H](CCC(C)C)C(=O)O)cc1 40975241 DMJINUJHPSSOGZ-DEOSSOPVSA-N 471.667 4.950 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cccc(Br)c1 82231104 SJJGQQOKCAILRM-CGBFJRLDSA-N 476.367 4.854 30 1 JJEF COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(C#N)c5)C4)C[C@@H]3C(=O)O)c2c1 96905552 GRVFSSSBZJTPBG-NAMUIADWSA-N 499.611 4.898 30 1 JJEF N#Cc1nc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2nc1C#N 586979413 ZGUQTIWPCDXAIT-UHFFFAOYSA-N 477.713 4.625 30 1 JJEF CCCCCCCCc1c(CC(=O)N[C@@H]2CCCCC2=O)[nH]c2ccc(S(C)(=O)=O)cc12 587649689 AQLXCLXTEWUXNB-JOCHJYFZSA-N 460.640 4.645 30 1 JJEF O=C1/C(=C/c2ccccc2F)CN(S(=O)(=O)c2ccc(F)cc2)C/C1=C\c1ccccc1F 1857633214 JUJSVKWVMVCBQX-IWGRKNQJSA-N 469.484 4.845 30 1 JJEF COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 95874028 SLKWXVVSRMTQQR-QVKOCQLISA-N 495.623 4.552 30 1 JJEF C=CCn1c(=O)c([C@@H]2C3=C(CCCC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2ccccc21 103156507 REHBTEONZBUCCG-HSZRJFAPSA-N 463.489 4.642 30 1 JJEF CC[C@@H](C)C(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(O)c(C(=O)[C@H](C)CC)c2O)C1=O 155917648 HQVWMGKZNGHGNX-VXGBXAGGSA-N 474.550 4.731 30 1 JJEF CCOC(=O)C(F)(F)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C 587891148 PSDTUBYCPIYAOL-UHFFFAOYSA-N 454.300 4.667 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Br)cc1[N+](=O)[O-] 587893057 KVYDXKJTLWNQBS-UHFFFAOYSA-N 460.086 4.514 30 1 JJEF CCC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(=NCc3ccccc3)[nH]1)CCCC2 1857556465 ZEGPCVJHIPWZAU-UHFFFAOYSA-N 463.585 4.994 30 1 JJEF C=C(C)[C@@H]1COc2c(C)cc3oc4c(C[C@@H](OC)C(C)(C)OC)ccc(O)c4c(=O)c3c2[C@H]1O 2356717991 ZYENQXOKBJDPNM-QUZZAMIASA-N 468.546 4.561 30 1 JJEF CC1=CC(=O)[C@H]2[C@@H](C)C(=O)[C@H]3[C@@](C)(CC4=[N+]5C[C@H]6C[C@H](C)C[C@]5(CC[C@@]4(C)[C@@]3(C)CC(=O)O)O6)[C@@H]2C1 26650382 AAQUYSIQYXGRBP-GXOKPTMUSA-O 496.668 4.643 30 1 JJEF CC(C)(C#N)CCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2 71297075 NXVNEXNPPMPXSH-UHFFFAOYSA-N 489.407 4.929 30 1 JJEF CCCOC(=O)[C@@]1(OC(=O)CCC)[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 253703261 NZSBJAINKIQSMM-DACGAJLASA-N 490.612 4.639 30 1 JJEF N#Cc1cc2c(nc1N)Oc1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341240 YCPHBVHCYODCNL-KCWPFWIISA-N 465.440 4.789 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(I)cc2)N1 587738629 PPYVOGKZORIYIF-VOJFVSQTSA-N 485.138 4.884 30 1 JJEF C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1ccc(F)cc1 653793018 VNXHLXXQPIDCEK-MAQKOMCASA-N 481.963 4.905 30 1 JJEF CCOC(=O)C[C@@]1(c2ccc(C#N)cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962623193 CMXZDARSGKONGP-GGXMVOPNSA-N 451.570 4.502 30 1 JJEF C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC)[C@]23C(=C[C@H](OC(C)=O)C[C@@H]21)[C@@H](OCC)O[C@H]3OC(C)=O 2356411572 TWFKTSOJWWQSLG-FGTMHVLGSA-N 476.610 4.716 30 1 JJEF CC(C)C=CC(=O)[C@H](O)[C@@H]1[C@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@]1(C)[C@@H]3C[C@H](O)C(=O)C(C)(C)C3=CC[C@@]21C 2356708767 BNDFHGPYBVBZLJ-XABNFLIUSA-N 484.677 4.699 30 1 JJEF C[S@](=O)c1cc(NCc2c[nH]cn2)cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc12 14977363 VISPUVFNHYLBPQ-WJOKGBTCSA-N 454.918 4.715 30 1 JJEF COc1ccc(/C=C/C(=O)c2ccccc2N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)cc1OC 73224681 MTVFSUDSRUIJRJ-GXDHUFHOSA-N 480.542 4.623 30 1 JJEF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CCO)C/C(=N\O)[C@H]3O)[C@@H]2C)CC=C1C 169314396 HGARNFAFVXWDSH-WAARYDSCSA-N 473.654 4.808 30 1 JJEF CC[C@@H]1C[C@]2(C)C=C(C)[C@H](C)C[C@]23NC(=O)C(=C3O)C(=O)[C@]2(C)[C@@H](CC[C@@H]3[C@@H](O)CCC[C@H]32)C[C@H]1O 584905139 MRGIYIJISUSCAA-XEYQCMGESA-N 499.692 4.603 30 1 JJEF in-vitro CCOC(=O)[C@]1([C@@H](C#N)c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587705636 ZFAFOXIZYCHHLE-PTPDTQQLSA-N 465.750 4.842 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1O[C@@H](C(=O)O)c1ccccc1 587878889 BXOVYVADWOPVEV-XMMPIXPASA-N 468.336 4.909 30 1 JJEF CCOC(=O)N1CCC[C@@H]1c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881946 HAEZXWRWSLMQRM-JOCHJYFZSA-N 459.373 4.997 30 1 JJEF CC(C)(C)OC(=O)n1ncc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587889477 XISOZFCDZNWSSA-UHFFFAOYSA-N 458.345 4.837 30 1 JJEF Cc1nc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)sc1C(=O)O 587897807 WCTKXODLVNYRPE-UHFFFAOYSA-N 459.354 4.834 30 1 JJEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1C(=O)O 1772649208 ZXEQLGZUCLFSLT-HXUWFJFHSA-N 457.408 4.751 30 1 JJEF CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)cc1F)C1=CC(=O)c2c(O)ccc(O)c2C1=O 1857600658 BRQJTDPARNVUHM-VLRJHWBUSA-N 478.472 4.558 30 1 JJEF C[C@H]1CCN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc21 1857638994 VCMYLRPKPWPXLZ-NSHDSACASA-N 471.394 4.840 30 1 JJEF COc1cc([C@H](C)N(O)C(=O)c2ccccc2-c2ccccc2C(=O)O)cc(OC)c1OC 13606314 NAUQEKMWNAXHEB-HNNXBMFYSA-N 451.475 4.670 30 1 JJEF CC#CC[C@H](C)[C@@H](O)/C=C/[C@H]1[C@H]2C/C(=C\CCCC(=O)OCC(=O)c3ccccc3)C[C@@H]2C[C@H]1O 33956090 CZUMMMDKQYRZDP-LIRUXWGRSA-N 478.629 4.883 30 1 JJEF world Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(C#N)c3)c2o1 38658409 OKGNJWICJWXHCX-NDEPHWFRSA-N 454.493 4.699 30 1 JJEF N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 72103692 IRYQVDIRGXDMSE-XMMPIXPASA-N 464.491 4.956 30 1 JJEF CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)[C@@H]12 169309985 LLWQKVNCVOMJFF-VNXKIXFBSA-N 451.636 4.900 30 1 JJEF COc1ccc2nc3c(c(NCCNC4=C(Cl)C(=O)c5ccccc5C4=O)c2c1)CCCC3 299821666 LQSVZGFIJMJIJV-UHFFFAOYSA-N 461.949 4.653 30 1 JJEF CC(C)(C)OC(=O)N1CCC[C@H]([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587583552 SUJPXEOWBCYBQD-WOILTVAASA-N 464.518 4.653 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2ccc([N+](=O)[O-])cc2C#N)N1 587748289 UGXWWNZMXYPVMH-LAJNKCICSA-N 455.287 4.782 30 1 JJEF CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C12N[C@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962622076 ATXWJTKJZPVOII-KRWDZBQOSA-N 451.485 4.907 30 1 JJEF CC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3[C@@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)cc1 962901843 UAVDEMQHPNPKGN-WXVAWEFUSA-N 490.918 4.630 30 1 JJEF COc1ccc2c(c1OC)[C@@](C)([C@H](C#N)c1ccccc1F)N(C(=O)c1ccccc1N)CC2 963139617 LRWKGMUZRIFKTE-NFQMXDRXSA-N 459.521 4.646 30 1 JJEF CC(C)(C)OC(=O)N1CCC(N(Cc2ccccc2[N+](=O)[O-])C(=O)/C=C/c2ccc(C#N)cc2)CC1 1911571765 VPSDOISSWJJSOI-OUKQBFOZSA-N 490.560 4.908 30 1 JJEF CC(C=C[C@H](O)C(C)(C)O)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@]2(C)CC[C@@H](O)[C@@]1(C)CO 2356452614 WKAINZFICWJPQH-WXJRDJRSSA-N 486.693 4.658 30 1 JJEF CC=CC=CC(=O)N1CC[C@]23c4ccccc4N[C@@H]4Nc5cccc6c5[C@]42CCN([C@@H]6[C@H]2OC2(C)C)[C@@H]13 2356680595 NGWRTMWKLOPVRM-MXWGKNLMSA-N 494.639 4.668 30 1 JJEF COc1ccc([C@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC 4126546 YAZCJJFYUKCGMM-PVHODMMVSA-N 461.521 4.988 30 1 JJEF O=C(C#CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13863660 BQMMBUOYOGSCCG-UHFFFAOYSA-N 464.367 4.564 30 1 JJEF CC[C@@H]1C[C@@H]2C=C[C@H]1[C@@H]([C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O)[C@@H]2C1=C[CH+]N=C1 85624647 JDQVWABTWZBMRV-GSVNXCKCSA-O 464.582 4.861 30 1 JJEF biogenic,in-vitro COc1ccc(O[C@@H]2C=C[C@H](C#Cc3ccc(Br)cc3)O[C@H]2CO)c(C(C)(C)C)c1 253977392 ICFWXZHLAWLEKB-IEXUWNMDSA-N 471.391 4.870 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)Nc2cc(F)ccc2C(=O)O)c1 587893949 LCDITSSKNYSSLF-UHFFFAOYSA-N 499.325 4.793 30 1 JJEF C=C[C@]1(C)CC(=O)C2=C(O[C@@H]3O[C@](C)([C@@H]4C[C@@H]5[C@](C)(O)CCC[C@]5(C)CC4=O)C(=O)[C@]23C)[C@@H]1C(=C)C 2356400422 YZYHXAZQLLZJAL-UZZGOTNESA-N 496.644 4.855 30 1 JJEF C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356575708 XWLYTWZIRIFTAL-ZFTRSIHRSA-N 490.681 4.615 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@@]21C 167372748 ROWFSYNHZPRCKO-CIOVZOSASA-N 484.589 4.785 30 3 JJEF in-vitro COCCOc1cc2c(cc1C(=O)ON)[C@@H]1CC[C@@]3(C)[C@H](CC[C@@]34CCC(C)(C)C(=O)O4)[C@@H]1CC2 14963847 CUTJLDJFYWQIRX-LEQIOEANSA-N 485.621 4.700 30 1 JJEF CN(C)C(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO 40430484 JJTUZGDFMUDDFR-RNAHPLFWSA-N 495.579 4.623 30 1 JJEF CC(C)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)N(C1=CCCC1=O)CC(C)(C)S2 96906087 SPWPRKCVBWKSCG-UHFFFAOYSA-N 450.670 4.927 30 1 JJEF CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN(C)C3CCCCC3)cc2/C1=[N+](/C)[O-] 101141158 XUIDXHPWCWANDZ-KDJFERLWSA-N 462.590 4.638 30 1 JJEF COc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc5c(c4)OCO5)n3)cs2)cc1 169312310 XUZIGYKESUMBEQ-UHFFFAOYSA-N 475.555 4.751 30 1 JJEF COc1cccc(CCSc2nc(N3C[C@@H](C)O[C@H](C)C3)c3c(c2C#N)CC(C)(C)OC3)c1 219269867 DGKPAYDCADKTIT-QZTJIDSGSA-N 467.635 4.762 30 1 JJEF O=S(=O)(c1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1)C(F)(F)F 587092641 WEFBJGJSGWWBHG-UHFFFAOYSA-N 493.307 4.878 30 1 JJEF CN1CCc2c(Br)cccc2[C@@]1(C)[C@H](C#N)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 963280708 OQCKAGQDLIFFBW-BWKNWUBXSA-N 481.243 4.759 30 1 JJEF CCCC(=O)c1c(O)c(C[C@]2(C)C(=O)C(C)=C(O)C(=C(O)[C@@H](C)CC)C2=O)c(O)c(C)c1OC 2356347019 IGXZHTRJUHUQRL-GWQKEKGPSA-N 474.550 4.788 30 1 JJEF 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C=CCS[C@@H]1C[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2C)C[C@H]1C(=O)O 1857563557 RDHGVWOJRYYBIJ-HSALFYBXSA-N 466.024 4.773 30 1 JJEF CCn1c(C(OC)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)C#N)cc21 1857590792 JXDFQOAJSSGUAO-UHFFFAOYSA-N 474.511 4.883 30 1 JJEF CC(C)CC1=C(O[C@]2(CC(C)C)C(=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O 66066043 QYDYSRCPCQQVAR-NDEPHWFRSA-N 458.510 4.816 30 1 JJEF COc1cc(/C=C/C(C)=O)ccc1OCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1 71318676 IBSOHBJPDRSWGS-ONEGZZNKSA-N 465.981 4.700 30 1 JJEF COc1ccc(-c2nc3cc(/C(C)=N/NC(N)=S)ccc3n2C2CCCCC2)c(OC)c1 84711542 GISPJWSJSPTBIV-JFLMPSFJSA-N 451.596 4.783 30 1 JJEF CO[C@@H]1C[C@@H]2/C=C(C)/C=C\C=C\C(=O)N[C@@H](c3ccccc3)C/C=C\CC[C@@H](O)C/C(O)=C\2C1=O 169355285 SVXUFHVDTBWOSH-CPPNFPKESA-N 477.601 4.810 30 1 JJEF CCCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CCC)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 253637833 YODLZOCHDMBAPP-CSMOGGQCSA-N 490.612 4.940 30 1 JJEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CC[C@H]4CCCC[C@H]4C3)cc2)nc1C 1857566541 JKFLGYVRWIUTBI-IDHICDQVSA-N 468.671 4.607 30 1 JJEF C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(Br)c3)C(=O)CCC2)cc1 27313733 WBENKWAUWAAIPF-HNNXBMFYSA-N 466.379 4.971 30 1 JJEF COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1ccc(Cl)cc1 45335296 RZMBTNJLNUEYLR-UHFFFAOYSA-N 454.910 4.618 30 1 JJEF CNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCCF 64564748 BKVGIHTVFOZUEA-NSCUHMNNSA-N 471.895 4.705 30 1 JJEF C/C(N[C@H](CO)C(C)C)=C1\C(=O)CC(C)(C)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587745577 GBVIRLFFLXMJDP-XONRUDKRSA-N 481.450 4.587 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(=O)O)[nH]c2ccc(Br)cc12 587888111 CRGWXRLJOGBWET-UHFFFAOYSA-N 480.145 4.646 30 1 JJEF CCCCC(=O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=CC=CCC[C@@H](O)CC1=C(C)C(=O)[C@](C)(O)O1 2356335136 UIEPAKOEVRDAJJ-SSYSCEHLSA-N 462.627 4.551 30 1 JJEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2CC3=C(C)C(=O)O[C@@H]3C=C(C)CC[C@H](OC(=O)c3ccccc3)[C@]21C 2356498091 IQXHMLGCACSFNA-PLEUHPKMSA-N 492.568 4.667 30 1 JJEF CCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1F 73390296 VIIIVEYBLWFYRP-VABKMULXSA-N 469.642 4.916 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)c(Cn2ccnc2)c1 95581967 FXOUYJGGHKAPEO-UHFFFAOYSA-N 471.951 4.506 30 1 JJEF CC1=C2O[C@]3(O)C=C2[C@H](C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(/C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C 169721922 OPRMEAXDCSIVJB-KVCQUMSDSA-N 486.649 4.503 30 1 JJEF CC[Si](CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H]2CO2)c(C)c1 170184530 MGVBOKKNQJSBRH-NRFANRHFSA-N 454.683 4.678 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(COc2ccccc2C(=O)O)c1 587882254 RACTYZNIKGDYQK-UHFFFAOYSA-N 468.336 4.981 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1 587886255 NACXPWGOLUHTBO-UHFFFAOYSA-N 455.301 4.751 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(O)cc(C(F)(F)F)nc12 587891418 CWIXTGKHPKTMTI-UHFFFAOYSA-N 453.247 4.976 30 1 JJEF CC=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)C(=O)[C@@H](C)C(=O)CC 2356328267 QWFMDHKSLNZZQY-BZXGYUKQSA-N 462.671 4.967 30 1 JJEF CC(C)=CCC/C(C)=C/C[C@]1(O)C(=O)C2=C(C(=O)[C@@]1(Cl)CC=C(C)C)C(O)=C(C)C(=O)C2=[N+]=[N-] 83924504 COCMOVPRLPNXAB-RJLPREODSA-N 486.996 4.668 30 1 JJEF in-vitro C[C@@]12C[C@H](OC1=O)[C@]1(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]1C2 104366829 NZAZEJAWWUVNNZ-UQPGYFTBSA-N 484.677 4.836 30 1 JJEF in-man C/C=C(/C)C(=O)C1=C2C3=CN(CCCC(=O)O)C(/C=C\[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O 238784014 SRHMVVABWPFZIM-YXXOTHKASA-N 499.991 4.760 30 1 JJEF CC(=O)O[C@H]1C(C)=CC[C@H]2[C@H](C=C(C)C(=O)[C@@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@H]13)C2(C)C 253681661 CAVBUGMAOTUZCY-FFIPUAIFSA-N 480.601 4.668 30 1 JJEF COc1ccc(NC(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)o2)cc1 587890493 JLXGHNRNKXMMJM-UHFFFAOYSA-N 457.313 4.558 30 1 JJEF CC[C@H](C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2[C@]12NCCc1ccc(O)cc12 963353785 SVWPFRPMBFANQK-QGGCDAQJSA-N 491.584 4.630 30 1 JJEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)Cc3ccccc3)[C@@H]1C=C(CO)CC[C@H]1[C@@H](C=C(C)C2=O)C1(C)C 1857620627 VBNBFKLESBQURY-BBXUOBCESA-N 494.628 4.599 30 1 JJEF N#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(Cc3ccccc3Cl)C2=O)cc1 13589486 QQBJGMOFEGWNEB-NDEPHWFRSA-N 496.014 4.700 30 1 JJEF COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(-c3cccs3)c2)cc(OC)c1OCC(=O)O 29323315 BIVLMAWYQBHKIA-BQYQJAHWSA-N 484.526 4.809 30 1 JJEF C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3cc(C(F)(F)F)ccc3Cl)cc2)s[nH]c1=O 34802703 UPMLNRIESVKRCO-JTQLQIEISA-N 486.903 4.731 30 1 JJEF CN(C)CCN(C)C(=O)c1ccc(C2=NN(c3ccc(C#N)cc3)[C@H](c3ccc(F)cc3)C2)cc1 62224690 HKUKEMRCCWWBFD-MHZLTWQESA-N 469.564 4.687 30 1 JJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)CCN2CCCCC2)[C@@]13C(=O)O 101350250 KWFPARPJXDMLBP-OVUDKEKSSA-N 485.665 4.720 30 1 JJEF CN1CC[C@@]2(CC3=C[C@@]45CC[C@@H]6[C@@]7(C)CCC[C@@]68[C@@H]4C[C@@H]3C[C@@H]5[C@@]83OCCN3C7)C=CC(=O)C[C@@H]12 255235603 MNQMVPGTCARFMJ-PXSZZGHSSA-N 474.689 4.807 30 1 JJEF C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 255281993 XWLYTWZIRIFTAL-AVGVKHLYSA-N 490.681 4.615 30 1 JJEF N#C[C@H]1C[C@@H](N(CC2CC2)C2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 473170680 IIPWOWAPHQGQFU-FHZYATBESA-N 467.017 4.877 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NCc2ccccc2)cc1 587884426 LPWDKHMSZZQVCV-UHFFFAOYSA-N 451.353 4.634 30 1 JJEF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963188889 BHCZHNSWDZGULO-MHZHKKNFSA-N 489.616 4.825 30 1 JJEF C=C(C)[C@H]1C[C@@H](O)[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4C5=CC(=O)[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356572315 XGIBCWOSTMRYAN-YWAVGRLFSA-N 456.667 4.677 30 1 JJEF C=C(C)[C@@H](C[C@@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC/C=C(\C)CC[C@H]12)OC(C)=O 3928252 YHVXAZWWUIIDJA-BSVMTIHTSA-N 460.567 4.928 30 1 JJEF O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CSC1 28526030 ZCGVADUBWSUANX-UHFFFAOYSA-N 481.345 4.875 30 1 JJEF CC(C)[C@H]1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/C#N)Nc1cccc2[nH]ccc12 40934774 AIVGDFICOSXLFZ-JOCHJYFZSA-N 463.973 4.945 30 1 JJEF CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)c(F)c1 44031941 YLFQQEYLRDSONW-SFHVURJKSA-N 483.403 4.511 30 1 JJEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1 103886761 JZRGZVIHNCOPIV-CIVYZUNOSA-N 462.546 4.872 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(Nc3ccccc3)C(=O)c3cccnc32)N1 587741904 JADUWZRNJJZWGV-BSEYFRJRSA-N 464.338 4.953 30 1 JJEF CCCCNC(=O)[C@H]([C@H]1O[C@@H]1c1ccccc1[N+](=O)[O-])N(Cc1ccccc1)C(=O)c1ccccc1 1911586025 LJJHANCJXZHMNY-JIMJEQGWSA-N 487.556 4.662 30 1 JJEF CCOC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 2356396109 AXIFNPRFDIZFNM-SYNPPISOSA-N 484.633 4.821 30 1 JJEF C[C@@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3cccc4ccccc34)nn2)O1 40935701 PFZHMGJVULUAAE-YXFRCJLQSA-N 456.590 4.588 30 1 JJEF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCCO 96176517 FDLDOOPLMYSDGD-HSZRJFAPSA-N 463.555 4.911 30 1 JJEF O=C(O)Cc1csc(-c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cs2)n1 587897502 GZQOSIIRNYEPRB-UHFFFAOYSA-N 465.383 4.516 30 1 JJEF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(C2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189652 LVVRGZZGGMHDKN-WVADOKLZSA-N 450.604 4.719 30 1 JJEF CNCc1cnc2c(C#N)c(-c3ccc(OC)c(OC)c3OC)cc(-c3ccc(F)cc3F)n12 1772643421 UPAQAFHUNFCZMV-UHFFFAOYSA-N 464.472 4.563 30 1 JJEF CCCCCCCCCCCCCCNC(=O)Cn1cc(C[C@@]23CNC[C@@H]2Nc2ccccc23)nn1 1857546791 FQUYCNHJDMQDDZ-YTMVLYRLSA-N 494.728 4.973 30 1 JJEF C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4cc(O)ccc43)[C@@H]2C[C@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C 14718013 YAXAQXBFDAJGGS-VJJWTNKHSA-N 482.628 4.579 30 1 JJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2C(C)C)C[C@@H](O)C[C@@H]1O 28572791 FJFWCDMEWCQQSI-HXXDJUMMSA-N 485.709 4.914 30 1 JJEF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@H](O)[C@@H](C(C)=O)[C@H](C=O)[C@@]12C 32296828 UFBZWPSQIJARTK-QMHVTLFBSA-N 460.655 4.978 30 1 JJEF O=[S@@](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ccn1)c1nc2cscc2[nH]1 34800252 HUZFPCXHCQXQNO-WJOKGBTCSA-N 493.401 4.877 30 1 JJEF CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)[C@H]12 58487840 LLWQKVNCVOMJFF-VJEIZXCPSA-N 451.636 4.900 30 1 JJEF CO[C@@](c1ccccc1)(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1cccnc1 118362655 PAWXTJGMTKIYPO-NDEPHWFRSA-N 475.589 4.548 30 1 JJEF N#Cc1cc(Cl)c2[nH]c([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)nc2c1 586978438 SAGZCVDMIBRJPK-LBPRGKRZSA-N 470.552 4.561 30 1 JJEF N#CC[C@]1(c2ccccc2I)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573147 YANWRWYJTDXLIC-SIKLNZKXSA-N 483.261 4.768 30 1 JJEF COC(=O)c1sc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cc1N 587897554 JCIBHUWCRFDMTM-UHFFFAOYSA-N 473.381 4.801 30 1 JJEF O=C[C@H](c1nc2ccccc2s1)[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963182629 PHYMLSCSXPZXRM-KCTSRDHCSA-N 454.857 4.591 30 1 JJEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1OCCN1CCOCC1 963190321 FRWYCTYCJYJNSM-LMSSTIIKSA-N 453.586 4.610 30 1 JJEF COCC[N+]1=C(/C=C/C=C/c2ccccc2)N(Cc2ccccc2)[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]21 1857536979 BZTBPQCKEMDWTB-AKHFQRDFSA-N 477.584 4.646 30 1 JJEF COc1cc(OC)c(C(=O)/C=C/c2cccc(N3CCN(C)CC3)c2)c(O)c1CC=C(C)C 1857543028 VUASIIQURRWUFE-ZRDIBKRKSA-N 450.579 4.566 30 1 JJEF CCN(CC)CCNC(=O)[C@H]1CC=C(C(CC)(CC)c2ccc(C#CC(C)(C)O)c(C)c2)N1CC 1857617455 FNOAICUGTSDZBV-AREMUKBSSA-N 481.725 4.611 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)Cn1cnc2c(S)ncnc21 1857622062 UWSZBXUQILDRMN-LAVOGBOOSA-N 464.635 4.832 30 1 JJEF CN(C)c1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1 1598064 SSORXAFVYSCWPN-UHFFFAOYSA-N 479.488 4.619 30 1 JJEF CCCCCCC[C@@H](O)CCCCC[C@@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1C 44405054 QWFMMZFSRPWZQB-VSGBNLITSA-N 496.825 4.903 30 1 JJEF biogenic COCCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2 101455656 RMNNCRGKNMWAII-UHFFFAOYSA-N 476.536 4.760 30 1 JJEF N#Cc1[nH]c2ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2c1N 221973529 ZZVXSOZWKGNLLE-UHFFFAOYSA-N 485.539 4.808 30 1 JJEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@@H]1O[C@@]1(C)CCC(=O)C(C)(C)C/C=C(\C)C2=O 238774592 NEEHELCLXLVTMR-PHDAFOITSA-N 496.600 4.622 30 1 JJEF C=C(C)[C@@H](C[C@@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CCC=C(C)CC[C@H]12)OC(C)=O 253798666 YHVXAZWWUIIDJA-KPJVPSPYSA-N 460.567 4.928 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(I)cc(F)c(F)c1F 587894791 AHVJZDBOJKBBRN-UHFFFAOYSA-N 498.069 4.726 30 1 JJEF Cc1cn([C@@]23CC(F)(F)[C@H](C)[C@H](/C=C/c4ccc(-c5ccccc5C#N)cn4)[C@H]2[C@@H](C)OC3=O)nn1 1772603960 NJZHCIQBPPXXBZ-HCGJNNHQSA-N 489.526 4.782 30 1 JJEF CCCCCCCCNS(=O)(=O)/C=C/c1ccc(OC)cc1CNC(=O)OC(C)(C)C 96020278 PONKALALUFQWDL-JQIJEIRASA-N 454.633 4.971 30 3 JJEF COc1ccccc1CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1 29043935 WDMFQNOTWHKYOA-ZHSUKTGHSA-N 497.534 4.899 30 1 JJEF C=CCOC(=O)N[C@@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccc(C(F)(F)F)c1 66148043 SMASKHZQNNRZEV-OYQOIYBLSA-N 462.468 4.896 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@@H]4O[C@@]43[C@@]21C 96909972 NEYCGDYQBQONFC-GOXJBOLQSA-N 466.574 4.629 30 1 JJEF COc1ccc(CSc2nc([C@H](C#N)c3ccc(Br)cc3F)c(C)c(=O)[nH]2)cc1 103299881 GYVBTFUZSUBILB-QGZVFWFLSA-N 474.355 4.936 30 1 JJEF C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2c4ccccc4cc4ccccc24)=NO3)[C@]2(C)C(=O)C=C[C@@]12O 43207420 VILNHWWYONWLTK-OZHKFCEWSA-N 481.548 4.704 30 1 JJEF Cc1ccnc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)c1 103290306 OWRPHWOPRIJNNK-AKFGGTECSA-O 464.630 4.708 30 1 JJEF CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 218643705 YGOUKSQAFZCPFI-QFIPXVFZSA-N 494.498 4.577 30 1 JJEF CC(C)(C)c1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1C#N 473201062 SCHBFWZRYTXYIB-UHFFFAOYSA-N 450.495 4.855 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC#N)nc2-c2ccc3c(c2)OCO3)N1 587763303 JEPGMNOXGZPWDU-ZLOXQWCVSA-N 483.341 4.718 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(COC(=O)c2ccccc2O)cc1 587883223 BIFYVQKLEOSBAK-UHFFFAOYSA-N 468.336 4.766 30 1 JJEF N#Cc1ccc(N2C(=O)[C@H]3Cc4cc(Cl)c(O)c(Cl)c4CN3C2=S)cc1C(F)(F)F 1857634241 WLLMNBFTCMUBSF-CQSZACIVSA-N 472.275 4.648 30 1 JJEF C=C1[C@H]2[C@H](O)C[C@]3(C)[C@H](CC=C4[C@@H]5[C@](C(=O)OC)(CC[C@H](C)[C@@]5(C)O)CC[C@@]43C)[C@]2(C)CC[C@H]1O 2356430565 VWJSNOPYPVUARG-SIBZBIDMSA-N 486.693 4.794 30 1 JJEF C=C1[C@@H]2C[C@H](OC(=O)CC)[C@@]3(C)O[C@H]3C[C@@H](OC(C)=O)[C@@H](C)[C@H]3CC[C@@](C)([C@@H](OC(=O)CC)C2)[C@H]13 2356761502 MIPIXBIFUCMHPL-AKFLIIBXSA-N 490.637 4.758 30 1 JJEF 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](CC(=O)OC)[C@@]21C 8674137 YNMYHRYTRCKSMI-XCESOVSUSA-N 470.562 4.562 30 1 JJEF C=C(C)[C@H](O)Cc1c(-c2ccc(O)cc2O)oc2cc(OC)c(/C=C/C(C)C)c(O)c2c1=O 13373150 WZZZMEOZVOXLSK-ZLQZBKBYSA-N 452.503 4.734 30 1 JJEF CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCOC)CC2)cc1 29414357 VWVYYGDLCBLWGA-KRUMMXJUSA-N 490.570 4.530 30 1 JJEF CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CCC#N)c4)ccc3C)nc2s1 95564155 COKWOGHRTHBMJL-UHFFFAOYSA-N 471.546 4.805 30 1 JJEF CCCCCCCCOc1ccc(-c2noc([C@@](C)(N)COP(=O)(O)O)n2)cc1C(F)(F)F 103238274 ZMOILUXGGCFODT-IBGZPJMESA-N 495.435 4.778 30 1 JJEF CN1CCc2nc(NC(=O)c3cccc([C@H](NC(=O)Nc4ccc(C#N)cc4)C4CC4)c3)sc2C1 141663599 DKOSLIJIIDUUGR-HSZRJFAPSA-N 486.601 4.528 30 1 JJEF CC(C)(C)OC(=O)N1CC[C@@H]1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350564 ZWXISJQNQBAPTB-OTPAQWSUSA-N 452.482 4.552 30 1 JJEF Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587885521 MKYHVSKVJBOFLO-UHFFFAOYSA-N 482.198 4.838 30 1 JJEF C=C(NNc1ccc(Cl)cc1)[C@@H]1C(=O)OC(C)=C[C@]12c1ccc(F)cc1C[C@@H]1CCCN12 963113723 ZOHNFBYQGWZQAO-PWWKTKHKSA-N 453.945 4.902 30 1 JJEF [N-]=[N+]=Nc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)c4ccccc43)[C@H](c3ccc(F)cc3)C2)cc1 1911574936 HJKJYVUPFJULOF-QFIPXVFZSA-N 468.448 4.675 30 1 JJEF CC(C)=CCCC1=CC[C@]2(CC1)[C@H](O)O[C@@H]1[C@H](O)[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C=C(C)C)[C@H]12 2356383397 LPBDMWXGWLCZFZ-GURLZKPWSA-N 498.660 4.813 30 1 JJEF CC(=CCC[C@@]1(C)C=CC2=C(O1)C(=O)C=C(C)C2=O)CCC=C1CC[C@H](C(C)(C)O)OC1=O 2356421593 OIQBXXKIEISZRJ-AMGIVPHBSA-N 454.563 4.593 30 1 JJEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C#N)c1ccc(Br)s1 82065062 MVBCLCGUUNSJNR-HOTGVXAUSA-N 464.385 4.533 30 1 JJEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@@H](c4cccc([N+](=O)[O-])c4)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 84740646 HVBCJBLBYPKWDH-BQYDJBJASA-N 483.561 4.632 30 1 JJEF COc1ccc(Cn2cc(CO/N=C/c3c(-c4ccccc4)nc4c(C)cccn34)nn2)cc1 96922594 ZIFFNGCWCJSQNG-JFLMPSFJSA-N 452.518 4.509 30 1 JJEF CC1=C[C@@H]2[C@@H](C(C)C)C[C@@H]1[C@H]1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)[C@H]21 101867757 IPROWVHDDFWBFT-WDYCIOOASA-N 451.636 4.756 30 1 JJEF COc1cc2c3c(c1)O[C@@H](c1cn(CCC#N)nc1-c1ccccc1Br)[C@@H](C2)C3=O 587414014 QUJCFCOWCOMPAX-QMHKHESXSA-N 464.319 4.724 30 1 JJEF CC(=O)O[C@H]1C[C@@]2(C)[C@@H](c3ccc4c(O)nc(O)nc4n3)CC[C@@H]2[C@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]12 587561084 LEBTZUMVWVCRJV-LUXFWNEBSA-N 491.588 4.593 30 1 JJEF C=CCNc1nc(C)c([C@@]2(C)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)s1 963142791 LZHDJDFSHKSVEI-AREMUKBSSA-N 478.618 4.611 30 1 JJEF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)/N=C(/C)O)cc1 13739786 FNVVJLKPCLOYIY-UHFFFAOYSA-N 462.575 4.991 30 1 JJEF CS/C=C\C(=O)SCC[C@@H](CCCCC(=O)OCCN(C)C)SC(=O)/C=C\SC 49071049 BAFNLUIGGNIVPD-ZVEIPDCNSA-N 479.755 4.683 30 1 JJEF CC(C)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]1C 100780921 QQAPSRYRMCUKHQ-MWUINGAFSA-N 487.681 4.630 30 1 JJEF COC(=O)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCCc2c[nH]c3ccccc23)cc1 143742614 AXXFSWHKTXCIRV-RUZDIDTESA-N 495.535 4.561 30 1 JJEF C=CCc1cccc2nc(-c3cn(C4CC4)c4cc(N5CCN(CC)CC5)c(F)cc4c3=O)[nH]c12 587172727 MBCMHYVKVKLUMV-UHFFFAOYSA-N 471.580 4.889 30 1 JJEF C/C(N[C@H](CO)C(C)C)=C1/C(=O)CC(C)(C)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587745582 GBVIRLFFLXMJDP-YHFHSZSSSA-N 481.450 4.587 30 1 JJEF N=[S@](=O)(O)c1ccc(NC(=O)c2ccc(N=C3C(=O)Nc4ccc(Cl)cc43)cc2)cc1 653699287 ZALMFWQHIQUZOS-UHFFFAOYSA-N 454.895 4.544 30 1 JJEF N#Cc1ccc([C@@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 26566466 FIKYOKVYSGOGJU-HHHXNRCGSA-N 471.568 4.599 30 1 JJEF Cc1noc(C)c1CO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101481741 NNNHODMAPCGFCH-OACAMRIWSA-N 454.567 4.718 30 1 JJEF CC1(C)C[C@H](Nc2ccc(I)cc2)C2=C(O1)C(=O)c1ccccc1C2=O 103269121 BYEGKHWKKSCKSO-INIZCTEOSA-N 459.283 4.604 30 1 JJEF N#C[C@H](Cc1ccc(-n2cc(-c3ccc4[nH]ccc4c3)nn2)cc1F)NC(=O)[C@H]1C[C@@H]2CC[C@H]1C2 220465802 JILOSTCLOIVMEE-ISFWSWAHSA-N 468.536 4.542 30 1 JJEF CC(=O)[C@@H](C)C[C@H](OC=O)[C@@H](C)c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CC=CC(=O)[C@]13C 238735595 QOJVHSLLYFXPDM-SHUNRACASA-N 450.575 4.670 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)NC2CCCCC2)ccc1F 587894756 YRGQTJHTXNPYNZ-UHFFFAOYSA-N 461.364 4.905 30 1 JJEF Cc1cccc([C@](N)(C[C@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)C(F)(F)F)c1 962707079 ODPLACUXPHKOAM-YSIASYRMSA-N 478.408 4.774 30 1 JJEF CCCn1c(C)cc([C@@]2(CC#N)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1C 963178389 KSYJAUAOWVRNPP-PZJWPPBQSA-N 453.892 4.943 30 1 JJEF O=C1C=C[C@]2(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)C(c2ccc(F)cc2)=C1 963189482 WUCRFCJRWWIHPN-FPOVZHCZSA-N 451.803 4.515 30 1 JJEF CC=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@@H](C)C=C(C)C(=O)[C@@H](C)C(=O)CC 2356328270 QWFMDHKSLNZZQY-VYJCBYSLSA-N 462.671 4.967 30 1 JJEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C[C@H]1[C@H]3CC[C@H]3CCC[C@H]31)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H]([C@@H](O)CCO)C1 2356364428 UCLMKEZFZBTHAX-IGFXGZDXSA-N 469.710 4.723 30 1 JJEF COc1cc2ncc3c(c2cc1OCc1ccc(F)cc1)n(-c1c(F)cc(C#N)cc1F)c(=O)n3C 113415378 WFOQVYXOJJJDAT-UHFFFAOYSA-N 490.441 4.754 30 1 JJEF N#CC[C@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342746 HAFZNLQNIKPTCZ-AHKZPQOWSA-N 458.489 4.536 30 1 JJEF C[C@@]1(c2cc3c(o2)C(=O)C(Br)=CC3=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546565 WRZNYWOFCAAQPJ-MBSDFSHPSA-N 481.254 4.520 30 1 JJEF N#CC[C@@]1(c2cccc(I)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572564 VZTFAXLYJKDGIH-KNQAVFIVSA-N 483.261 4.768 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3c(o2)C(=O)C(Br)=CC3=O)N1 587677974 BNBYXTGUMJKIIC-WPCRTTGESA-N 483.131 4.637 30 1 JJEF CC(C)(O)C(=O)Nc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1 587886021 IQRHBBCPGNVGAZ-UHFFFAOYSA-N 469.368 4.566 30 1 JJEF Cc1cc(-c2ccccc2)nc(OC[C@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1C#N 962662620 ISUNULGZQDIKBV-LOYHVIPDSA-N 492.579 4.870 30 1 JJEF Cc1ccccc1CN1CCc2ccccc2[C@@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O 595361 ATJPCVSJAZCTKM-GDLZYMKVSA-N 475.596 4.527 30 1 JJEF COc1ccccc1CCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccc(C#N)cc2)n1 82158840 QJVMREIJRHNNAR-PMACEKPBSA-N 469.589 4.797 30 1 JJEF COc1ccc(-c2noc([C@@H]3C=C4C=CC=C[C@@H]4O/C3=N\c3ccc(NC(C)=O)cc3)n2)cc1 95798562 ORONDUVYRHSLOG-YBHKIQFUSA-N 454.486 4.969 30 1 JJEF COC(=O)c1cc(Br)c(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587877424 JUWWFRCSBXZKDN-UHFFFAOYSA-N 469.162 4.561 30 1 JJEF Cc1cc(OCc2nnc(S[C@H]3C=CCCC3)n2-c2cccnc2)ccc1C#CC(C)(C)O 621485715 HMDIISWBYRJCLA-QHCPKHFHSA-N 460.603 4.873 30 1 JJEF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21 962933241 SZRBUBWKYFOUBZ-HHHXNRCGSA-N 457.961 4.537 30 1 JJEF C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356393406 JLRAYHCAOGVUDU-UEWFULBWSA-N 488.709 4.859 30 1 JJEF CC(C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)[C@]1(C)C=C(O)C(=O)C(C)(C)[C@@H]1C[C@@H]3O 2356395703 UHUNEDUYMMOJKF-YCKOYOGKSA-N 486.693 4.809 30 1 JJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Br)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@H]3C2=CO1 2356476040 YVLXPVGJCIVWMQ-YVALRORCSA-N 461.352 4.702 30 1 JJEF 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O=[N+]([O-])c1cc(Br)cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586914909 ZPYOZMGCWKYLGE-LJQANCHMSA-N 450.333 4.883 30 1 JJEF C[C@]1(c2cc3c(o2)C(=O)C(Br)=CC3=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546561 WRZNYWOFCAAQPJ-FDDCHVKYSA-N 481.254 4.520 30 1 JJEF COC1=C[C@]2(C=CC1=O)C[C@H](C)[C@@H](C)[C@@H](OC(=O)c1ccccc1)c1cc3c(c(OC)c12)OCO3 2356589289 WPXTWXJHZNOHEL-QKOUFFOPSA-N 476.525 4.905 30 1 JJEF CC1(C)C[C@@H]2[C@](C)(CC1=O)C(=O)C=C1[C@@]3(C)C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 2356663834 XUTQPHXQIAVXGA-IXUXDVFCSA-N 484.677 4.677 30 1 JJEF CCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c(C)c1 103871377 JLOHTDKXYYBMLN-MYXKAAJQSA-N 457.530 4.586 30 3 JJEF C/N=C(\S)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 2486660 MURJHEMTGDYCRS-DEOSSOPVSA-N 494.705 4.922 30 1 JJEF CCN(CC)C/C(O)=N/c1nc2cc3nc(/N=C(\O)CN(CC)CC)sc3c([N+](=O)[O-])c2s1 27182953 UFVRRPZKUSRMFO-UHFFFAOYSA-N 493.615 4.674 30 1 JJEF CCCCCCCCCCCCCCCCCCOC(=O)COC1=C(O)C(=O)O[C@H]1[C@H](O)CO 44117595 JWCPWVLALGNWAE-QPPBQGQZSA-N 486.646 4.856 30 1 JJEF CCCOc1c(Cl)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)noc2C)cc1Cl 95576380 VJDZPEGKZDVQDE-UHFFFAOYSA-N 491.375 4.999 30 1 JJEF O=C(CCCCCCCCOc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1)NO 103224839 LNTYKXZXRWBBCQ-UHFFFAOYSA-N 484.622 4.810 30 1 JJEF COCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CC2)[nH]1 149357663 LTBCLXRKZKPRRZ-UHFFFAOYSA-N 455.562 4.695 30 1 JJEF Cc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2cc1Br 587086518 BYWYOUXGWVQEJM-UHFFFAOYSA-N 455.099 4.716 30 1 JJEF CCCCCn1c(S)nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1=O 587897197 WVACKZYEEDUHJK-UHFFFAOYSA-N 488.440 4.893 30 1 JJEF COc1cn([C@@H](C(=O)Nc2ccc(C(=O)O)cc2)C(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N 1772630440 SGNRWMZAJNVPLX-HSZRJFAPSA-N 479.920 4.583 30 1 JJEF O=C1/C(=C/c2ccc(OCCN3CCN(Cc4ccccc4)CC3)cc2)COc2ccccc21 1857765078 NEHAVMDCVKTELO-LKUDQCMESA-N 454.570 4.542 30 1 JJEF CC(=O)O[C@@H]1C(C)=CC[C@@H]2[C@H](C=C(C)C(=O)[C@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@@H]13)C2(C)C 2356636968 CAVBUGMAOTUZCY-MWJWICFJSA-N 480.601 4.668 30 1 JJEF CC(=CC(=O)O)[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@@H](Cc2ccccc2)NC1=O 2356719670 DOQUTTPLROOETE-UMGGRNSOSA-N 477.601 4.774 30 1 JJEF N#Cc1ccc([C@H]2C[C@@H]2c2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)O)c1 28819176 RJLMEPLXBWYJFN-FGZHOGPDSA-N 478.957 4.932 30 1 JJEF C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cc(Cl)ccc2OC)(c2ccccc2)CC1 100941870 OLGAUVPQCDFVLG-WBANQOEISA-N 456.970 4.871 30 1 JJEF COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1/N=C/c1c(C)nn(-c2ccccc2)c1O 104693013 ZIQUCJPKNCFHQL-WGOQTCKBSA-N 476.558 4.755 30 1 JJEF CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)(O)OCC[N+](C)(C)C 212842158 OEJYWQCXHNOOHC-ZXEGGCGDSA-O 494.630 4.988 30 1 JJEF in-vitro CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@@]43[C@@]21C 299848861 NEYCGDYQBQONFC-PIOGDJFVSA-N 466.574 4.629 30 1 JJEF COc1ccc(-c2nc3sc(C)nn3c2/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 473117321 YOXYWHYYSKGNQT-ZHACJKMWSA-N 465.531 4.697 30 1 JJEF O=S(=O)(c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1)C(F)(F)F 587090408 UKMMOFQQZPOHKX-UHFFFAOYSA-N 468.219 4.781 30 1 JJEF CC(C)(Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl)C(=O)O 587881009 JEMXYDJTQRNVEV-UHFFFAOYSA-N 454.737 4.599 30 1 JJEF N#CC[C@@]1(c2ccc(F)c(Br)c2F)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962670108 QXZYLNZQDOJLIA-GOTSBHOMSA-N 486.316 4.531 30 1 JJEF CC(=O)[C@]1([C@@]2(C)c3ccsc3CCN2Cc2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N 962993543 CFJBXKOSSFIQNO-ZWEKWIFMSA-N 497.580 4.731 30 1 JJEF C=CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(-c2cn(-c3ccc(O)cc3)nn2)nc2ccc(OC)cc12 1857612930 QBPJSMJABJRPEE-IUSJDPGBSA-N 497.599 4.517 30 1 JJEF CN=C1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3cc(OC)ccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356307531 ZXQPCJUWQQAWKY-NRZUKODWSA-N 494.551 4.845 30 1 JJEF C[C@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356566252 XHDVLIDOYGPBHV-YRGXMTLCSA-N 488.709 4.501 30 1 JJEF C=C(C)[C@@H](O)Cc1c(OC)c(OC)cc2oc3cc(OC)c(CC=C(C)C)c(O)c3c(=O)c12 14727655 IUZNOAOULJFDJI-KRWDZBQOSA-N 454.519 4.666 30 1 JJEF endogenous,in-man C=C1C(=O)[C@@]23CC[C@H]4[C@H](C(=O)OC)C[C@@H](OS(=O)(=O)c5ccc(C)cc5)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 40584984 YSYPAMQZNGMSMG-SNARYXPCSA-N 486.630 4.610 30 1 JJEF C/C(=C\[C@@H](O)[C@@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@]34CC[C@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C 42851215 USYORMLHRJBQQS-ZXYPWFCASA-N 488.709 4.826 30 1 JJEF CCO/C(O)=C/C=C(C(=O)/C=C/c1ccc(OC)c(OC)c1)C(=O)/C=C/c1ccc(OC)c(OC)c1 43531870 OHCHQDNAWKFFKP-ZKRMEYEPSA-N 494.540 4.948 30 1 JJEF COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[C@@H]3CCCC[C@H]32)c1 299844909 NJBSBXHNSVJABI-NIRIFSCTSA-N 469.589 4.721 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC#N)nc2-c2ccc3c(c2)OCO3)N1 587763300 JEPGMNOXGZPWDU-JCQPUDPBSA-N 483.341 4.718 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1 587896540 LDGAZBQJYRHGPU-UHFFFAOYSA-N 473.381 4.505 30 1 JJEF CN(C)C(=O)Oc1ccc2c(C[C@@H](O)c3ccc(C#N)cc3)c(Cc3ccccc3)c(=O)oc2c1 26493463 ZBRHVSXKZUOMJW-RUZDIDTESA-N 468.509 4.592 30 1 JJEF C[C@@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(OC(F)(F)F)cc1 29046066 VWAWUVWQDWHGJP-GOSISDBHSA-N 457.330 4.567 30 1 JJEF CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccccc1C#N)c1ncc(-c2ccccc2)[nH]1 40914045 MQGKODIYTBEYCZ-NRFANRHFSA-N 450.564 4.507 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587760862 MJNWQVRETHPGNB-YGHRGLEHSA-N 466.395 4.878 30 1 JJEF C#CCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1CC 963153619 ATRGUYTWRCOXLA-NDEPHWFRSA-N 470.569 4.648 30 1 JJEF C[C@@H](C(=O)Nc1ccc(C(=O)O)c(Cl)c1)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O 1772654615 BAMOPYCKXHHTCG-LBPRGKRZSA-N 456.285 4.592 30 1 JJEF C[C@@H]1C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C[C@H]1C 2356471441 XCTOBLHHCFPFHM-VOBIKYOSSA-N 458.639 4.540 30 1 JJEF CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1 13760519 FNTOZAIVEXRQPK-QISPFCDLSA-N 472.569 4.813 30 1 JJEF Cn1cncc1[C@H](OCc1cn(CC#N)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 28374694 HOZRKIFTGIPXPR-AREMUKBSSA-N 469.932 4.604 30 1 JJEF CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)[C@H]1C(=O)O[C@@H]2CCCCC[C@@H]2C1=O 36140146 XQOMOXZAOWUICI-UEQSERJNSA-N 480.586 4.544 30 1 JJEF COc1ccc(CCNc2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(-c3ccc(C#N)cc3)n2)cc1 82159808 BWCMTNHVQQQUMR-WOJBJXKFSA-N 469.589 4.797 30 1 JJEF O/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1 100096449 CFUPTNNNCZABDF-KRUMMXJUSA-N 453.464 4.747 30 1 JJEF NC(=S)N/N=C(\c1cc(Br)cc(C(=O)c2ccccc2F)c1)c1ccccc1F 145412967 CJQRVFLVSKNGST-LGUFXXKBSA-N 474.330 4.544 30 1 JJEF O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2Br)C(=O)c2ccccc21 1857569367 MGGGFYDIFQWJJY-JOCHJYFZSA-N 475.342 4.552 30 1 JJEF CC=CC#CC#Cc1ccc(C(=O)[C@](O)(CC(C)=O)c2ccc(C#CC#CC=CC)s2)s1 2356489445 YIPZRWXKZQNUSS-MHZLTWQESA-N 456.588 4.721 30 1 JJEF Clc1ccc(Nc2nc(NN=Cc3ccc(Cl)cc3Cl)nc(N3CCOCC3)n2)cc1 2356576188 QPQHJQKLRHHGIT-UHFFFAOYSA-N 478.771 4.858 30 1 JJEF O=C1[C@H](Cc2cccc3ccccc23)N(CCC#Cc2ccccc2)C(=O)N1CCN1CCCC1 27110263 HJMMYRQSVYVNHK-NDEPHWFRSA-N 465.597 4.553 30 1 JJEF N#Cc1cc2c(nc1N)Oc1ccc(Cl)cc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552785 SNCQHEHVVIBDFR-HFZDXXHNSA-N 483.867 4.906 30 1 JJEF COc1ccc(-c2nn(CCC#N)cc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587763694 LLLJYQRWDSLSIB-PSLXWICFSA-N 469.358 4.998 30 1 JJEF COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCC([C@@H](OC)c2ccc(F)cc2)CC1 1857620879 XKPGFGZRQXWZBZ-VWLOTQADSA-N 474.536 4.957 30 1 JJEF N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(/C=C/CO)cc3)C2=S)cc1C(F)(F)F 34808590 QWCHNZBCNLJGDQ-HNQUOIGGSA-N 457.477 4.643 30 1 JJEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc([C@]4(O)C[C@@H]5CO[C@@H](C4)O5)n3)cc2c1 100014613 LBKHEHIDDIEBSX-XCRWMPKNSA-N 454.482 4.668 30 1 JJEF CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(O)c(C(=O)CCC)c2OC)C1=O 103559026 KIIBHXFDDDTTGM-UHFFFAOYSA-N 460.523 4.542 30 1 JJEF biogenic,in-vitro CCCCC(=O)O[C@]1(C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@@H](CSC)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118930086 ZXEZNSBAPZEXLR-RUHAHAOMSA-N 492.678 4.635 30 1 JJEF CC1(C)CNC(=O)c2ccc(-c3cc(-c4ccc(C5(C#N)CCOCC5)cc4)cnc3N)cc21 203854797 NCMOOMDVVQBDER-UHFFFAOYSA-N 452.558 4.591 30 1 JJEF Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(C#N)cc4)nc3c2)c(C(F)(F)F)n1 299864665 RTEJOXUQDRPYHQ-UHFFFAOYSA-N 457.437 4.996 30 1 JJEF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(C#N)cc5[nH]4)c3c2)cc1 586952033 DSVQUOSYZADYOY-UHFFFAOYSA-N 485.525 4.555 30 1 JJEF COc1ccc(-c2nn(CCC#N)cc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587583406 VYKJHHPLTNMSDE-WNCULLNHSA-N 467.481 4.881 30 1 JJEF CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1C 1772596323 VUHIRRVYEGPCRJ-OAQYLSRUSA-N 468.435 4.825 30 1 JJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)OCc2ccccn2)[C@@H]1CCC1=CCOC1=O 1857654111 JDWITMYQYCCIAP-UNLRPCDYSA-N 481.589 4.709 30 1 JJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@H](OC(=O)C(C)=CC)[C@]21C 2356606231 HXIYGSKVKLNHSK-WUDGPMMQSA-N 460.611 4.951 30 1 JJEF CC(=O)OC[C@@H]1O[C@H](C/C=N\O[C@@H](C)c2cc(-c3c(C)cc(C)cc3C)no2)C=C[C@@H]1OC(C)=O 8035661 FXXNVXVAEKLNDS-GOGAFMJSSA-N 484.549 4.539 30 1 JJEF CN1CCC(CCOc2nc(C#N)nc(NCC3CCC4(CC3)CC4)c2Br)CC1 40425128 HJUPPNTXGDFNAO-UHFFFAOYSA-N 462.436 4.604 30 1 JJEF COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1 95875625 ISTXTWVFXRVPMD-YIKNKFAXSA-N 487.644 4.694 30 1 JJEF Cc1ccc(F)c(NC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)NO)c[nH]4)c3)c2)c1 168776473 QLKISZYEDUGZEX-UHFFFAOYSA-N 464.428 4.827 30 1 JJEF CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(C(=O)O)cn4)c3)C(=O)N2C)cc1 584905069 ZJQWORQRPDYKRS-KGQWDEOMSA-N 459.531 4.715 30 1 JJEF in-vitro COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)c(F)c3)c(C#N)c2c1 587620700 YYSRPGNNIZJJFP-UHFFFAOYSA-N 484.440 4.702 30 1 JJEF COc1ccc2nc(CN(Cc3ccccc3)Cc3ccc(/C=C/C(=O)NO)cc3)ccc2c1 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CN(C)CCNc1cccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2N2CCN(C)CC2)c1 28466449 VHRWMGCFENRRFH-CCEZHUSRSA-N 468.645 4.975 30 1 JJEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@@H](c4ccc(OC)cc4)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 40565248 GGQLCHJDKBKVJS-NNYUPDHLSA-N 468.590 4.732 30 1 JJEF Cc1ccc(NCc2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nccc(-c2cccnc2)n1 40916579 HIRRHXZKTMZOHN-PKNBQFBNSA-N 452.518 4.721 30 1 JJEF COc1ccc(Cn2c(/N=C(\O)c3cccc(C#N)c3)nc3cc(C(=O)N4CCCCC4)cnc32)cc1 64527905 LCFAEAFTUJEECB-UHFFFAOYSA-N 494.555 4.622 30 1 JJEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Nc5ccccc5)CCCCN4[C@H]3CO)cc2)c1 95873648 XVJXRFRHWWJGLK-OZNIXHKMSA-N 466.585 4.682 30 1 JJEF CCOCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 96176893 JQAHMLKSDGLJEW-QFIPXVFZSA-N 477.517 4.543 30 1 JJEF COc1cccc(OC)c1/C=C1\S/C(=N/c2nnc(-c3ccc(Cl)cc3)s2)NC1=O 96932920 ABGPMKKVADFVRX-YBEGLDIGSA-N 458.952 4.767 30 1 JJEF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C#N)cc(Br)c3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240306 SHVGQSJLFMPPNZ-OLPMXTGOSA-N 475.387 4.752 30 1 JJEF CCOC(=O)c1c(C)[nH]c([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C 587345634 JDCILBIYBDFDJH-GJZUVCINSA-N 462.477 4.821 30 1 JJEF CCc1c(Br)cc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877668 RBTMIZHCHFVBMT-UHFFFAOYSA-N 469.162 4.727 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)cc(I)c1 587895272 NWPSTFJDFYFHTJ-UHFFFAOYSA-N 476.116 4.642 30 1 JJEF CC#CCNS(=O)(=O)c1cccc([C@@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 653758373 KJDIHEHBYVTZSY-MRXNPFEDSA-N 477.615 4.536 30 1 JJEF CC1(C)OB(c2cc([C@H]3c4cccc(F)c4CCN3[C@@H]3CCSC3)ccc2F)OC1(C)C 962695099 CVJMXFLPWJJEGJ-HXOBKFHXSA-N 457.395 4.717 30 1 JJEF COC(=O)c1sccc1N/C=C1\C(=O)CC(C)(C)C[C@]12N[C@@H](C)Cc1c(OC)ccc(OC)c12 963635707 NWSDECBTLDVXJQ-IJDGFOHLSA-N 484.618 4.667 30 1 JJEF Cc1ccc(S(=O)(=O)N=C2SN(c3ccc(Cl)cc3)[S@](=O)N2Cc2ccccc2)cc1 2356319708 ZOTBERVGSYYRIZ-SSEXGKCCSA-N 492.047 4.942 30 1 JJEF C=C1[C@H](OC(=O)C=C(C)CC)[C@@H](OC(=O)[C@@H](C)CC)[C@@H](C(C)C)[C@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12 2356405623 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Cc1ncc([C@H](OCc2c(-c3cccc(Cl)c3)cc(C#N)c(=O)n2C)c2ccc(C#N)cc2)n1C 13587402 JGXPXXUUXXPAIZ-AREMUKBSSA-N 483.959 4.797 30 1 JJEF O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1 28868960 IDICUFRCUIOPKM-UHFFFAOYSA-N 478.423 4.945 30 1 JJEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCCCC(=O)NO)nn1 96927917 ZSSMDSFVQGDIQQ-IOWGZZRXSA-N 496.652 4.574 30 1 JJEF Cc1ccc([C@H]2CC(=O)C(/C=N\CCN3CCN(/C(S)=N\c4ccc(F)cc4)CC3)=C(O)C2)cc1 102279988 ZXJPQSOHHUVIBR-ISLMRDFGSA-N 494.636 4.699 30 1 JJEF COc1cc2ncc3c(c2cc1OCc1ccc(F)cc1)n(-c1ccc(C#N)cc1F)c(=O)n3C 113412837 BACCJTKYTOLKBK-UHFFFAOYSA-N 472.451 4.615 30 1 JJEF Cc1nc(-c2ccccc2)ccc1C(=O)N[C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 170115956 NNKIHDSNMAXVOY-DCKXDVGLSA-N 475.442 4.552 30 1 JJEF CC(=O)OCC[C@@]1(C)[C@H](C2=C[C@H](O)[C@@H]3C[C@@H](O)CC[C@]3(C)C2=O)CC[C@@H]1[C@H](C)/C=C/C(C)C 238737335 HURHMFSVMAENRK-IFFJQVNMSA-N 460.655 4.858 30 1 JJEF C#CCN(Cc1nc2ccc(C(=O)O)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 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CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC[C@H]3COC(C)(C)O3)c(Cl)c1Cl)C2 27983801 QMICVNIAYITING-WNSKOXEYSA-N 469.361 4.766 30 1 JJEF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccccc1Cl 29127162 FECHNUPKACCYKV-PDCLKMPQSA-N 499.954 4.874 30 1 JJEF CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@@]34CC[C@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3CC=CC(=O)[C@@]32C)C1 40403048 SQIMTAKSNDBHOX-MEZCUPPISA-N 452.591 4.589 30 1 JJEF CCC/C=C/C(=O)CCc1cc(OC2CCCC2)c(O)c2c1CC[C@@H](CCN=C(N)N)[C@@H](COC)C2 85625101 MUXIOVQWJNISGL-SFYUYLBCSA-N 499.696 4.603 30 1 JJEF biogenic,in-vitro CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2C2CCC2)nc1 96907046 VXDWDINOIOASMF-UHFFFAOYSA-N 478.496 4.885 30 1 JJEF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3c(F)c(F)c(F)c(F)c3[nH]2)CC1 587091444 LEIYMBNPKKRCLV-UHFFFAOYSA-N 471.373 4.924 30 1 JJEF COc1cc2c3c(c1)O[C@@]1(C[C@]4(C)C(=O)CC[C@H]4[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]41)[C@@H](C2)C3=O 587446898 HRFHILFUPCFBRT-JQRSKPEOSA-N 460.570 4.892 30 1 JJEF N#Cc1cc2c(nc1N)Oc1ccc(Cl)cc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552789 SNCQHEHVVIBDFR-RLWLMLJZSA-N 483.867 4.906 30 1 JJEF CC(C)(C)OC(=O)n1ccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccnc21 587887874 CKDKNGNRQAAWJJ-UHFFFAOYSA-N 458.345 4.837 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccccc1CS(=O)(=O)c1ccccc1 587895747 IJGYIWBDTBMCFV-UHFFFAOYSA-N 486.420 4.872 30 1 JJEF CN[C@H](C)C(=O)Nc1cc(-c2c(OC)ccc3nc(C)ccc23)cc(C#Cc2ccccc2)n1 1772593438 KRWDYMJZMRNHCX-LJQANCHMSA-N 450.542 4.560 30 1 JJEF COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@]21C 2356407333 BDQKZZPCFZMXOD-GDURNGGLSA-N 478.585 4.787 30 1 JJEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4C[C@@H](OC(=O)C=CC#CC#CCCC)[C@@]3(C2)[C@H]1O 2356644420 FMWPHPUEYDFGOG-VTAIMHPHSA-N 478.629 4.896 30 1 JJEF Cn1cncc1[C@H](OCc1c(-c2ccc(F)c(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 13587374 ZGQAAHNNGHYZAB-RUZDIDTESA-N 487.922 4.628 30 1 JJEF CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)nc1C(F)(F)F 71295869 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CC(C)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(Cl)n3)cc2)CC1 1772609952 IXDKZEYFSRQOTF-UHFFFAOYSA-N 454.062 4.560 30 1 JJEF C#Cc1cccc(Nc2nc(Cc3ccccc3)[nH]c3nc4ccc(-c5nnn(C)n5)cc4c2-3)c1 1857546649 MZKFXCOAOLPVNL-UHFFFAOYSA-N 456.513 4.569 30 1 JJEF Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(C(F)(F)c3ccc(F)cc3F)CC2)c1=O 1857594774 FSPQJQSZCZJPBZ-UHFFFAOYSA-N 498.480 4.796 30 1 JJEF C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1ccc(Cl)cc1 1911577592 MZVCPPUMGNWDKQ-MWHIGLLTSA-N 492.999 4.987 30 1 JJEF N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(-c4ccccc4)nc13)CCCC2 13559636 WAVIUTGGWQJYMD-UHFFFAOYSA-N 462.601 4.671 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cccc(Br)c1 82231105 SJJGQQOKCAILRM-XPCXPTRXSA-N 476.367 4.854 30 1 JJEF C[C@]12CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]1C[C@]1(C)C[C@H]2OC1=O 100256126 NZAZEJAWWUVNNZ-MRFNLSQNSA-N 484.677 4.836 30 1 JJEF endogenous,in-man CC(C)=CCC[C@H]1C(=O)O[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H]5C(=CC4=CC[C@]3(C)[C@H]21)C[C@@H](O)[C@H](O)C5(C)C 138037398 SKMJFLCULWXBDN-UHBAVIIOSA-N 482.661 4.920 30 1 JJEF CCCCCCCNC(=O)c1coc([C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 169304090 XWBBCTZADGJYFD-APWUFGDNSA-N 468.594 4.896 30 1 JJEF COc1ccc2c(c1OC)[C@]1(/C(=C(/C)Nc3ccccn3)C(=O)c3ccccc31)N(C)[C@@H](C)C2 962637029 OFAFRLFRYNKDFA-XAEWORBTSA-N 455.558 4.801 30 1 JJEF N#Cc1c[nH]c([C@]2(C(Cl)(Cl)Cl)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963194835 RJBZILASKCWAHJ-SWLSCSKDSA-N 487.092 4.771 30 1 JJEF CCCCCCCCCCC[C@@H]1C(=O)C(=O)C[C@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)C1=O 963224951 IREBYLQLCWKUQE-ZMKXSNQSSA-N 492.616 4.677 30 1 JJEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)CC2 101507917 WXWUAAQDRLQFOP-IVHGUIJPSA-N 452.602 4.886 30 1 JJEF 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](CC(=O)OC)[C@]12C 106889635 YNMYHRYTRCKSMI-QCRCWDRRSA-N 470.562 4.562 30 1 JJEF CC[C@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)n1cc(I)c(C)n1 587185008 HVZIYRVTOCLJJV-CQSZACIVSA-N 459.213 4.562 30 1 JJEF CCN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cncc(C#N)c1 1772634387 WKRJCVZTMOTOQU-UHFFFAOYSA-N 487.507 4.698 30 1 JJEF C[C@H]1CN([C@@H]2CCc3ccc(NC(=O)c4cccc(C#N)c4)cc32)C[C@@H](C)N1C(=O)C1CCCC1 1857557506 QGLLRGMFOWQMCF-IOKPGSKQSA-N 470.617 4.909 30 1 JJEF C=C1[C@@H]2[C@H]([C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)CC)[C@H]([C@H](C)OC(C)=O)C(=O)[C@@H]2OC(=O)[C@@H](C)CC 2356634220 BYRCJNYNONDTTJ-FRHVESBKSA-N 490.637 4.827 30 1 JJEF COc1cc([C@@H]2c3[nH]c4ccccc4c3[C@@H](Nc3ccc(C#N)cc3)[C@H]3COC(=O)N32)cc(OC)c1O 13508975 UXAJBPQENPJRSE-UGIARPQZSA-N 496.523 4.839 30 1 JJEF C=CCNc1nc(NCCC)nc(N2CCC(NCC(c3ccccc3)c3ccccc3)CC2)n1 13650731 YRPRRETWNJUMDH-UHFFFAOYSA-N 471.653 4.682 30 1 JJEF COc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc3nsnc3c2)cc1 29464838 YHQZKVIWXDVHOS-ATJXCDBQSA-N 460.511 4.672 30 1 JJEF COc1ccnc2ccc(-c3cn(CC(=O)Nc4cccc(C#N)c4)nc3-c3cccc(C)n3)cc12 71329420 AFVKISLMRSPHQO-UHFFFAOYSA-N 474.524 4.988 30 1 JJEF CC(C)c1cccc(C(C)C)c1Nc1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1 118368922 BIXYUKUZWDXCLY-UHFFFAOYSA-N 455.603 4.995 30 1 JJEF C=C1CCC[C@@H]2[C@@](C)(C/C=C3\[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](C)CC[C@@]12C 144403051 QNCNCHBOPZBLDS-DIRTWKLVSA-N 462.583 4.842 30 1 JJEF C=C[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O[C@H]5O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 255280427 XHFQDTZKGBATQN-XNOBWKECSA-N 490.681 4.615 30 1 JJEF CC[C@@]1(c2ccccc2OC)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(/C(N)=N\O)cc2)O1 299820818 CYLWAVDADYOQMF-SANMLTNESA-N 496.560 4.797 30 1 JJEF Cc1cc(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587126361 YMYYRDSTZVOQCJ-UHFFFAOYSA-N 474.333 4.849 30 1 JJEF Cc1nc(Cl)c2cnn(-c3cccc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)c3)c2n1 587882371 WNJSGEVIGHIXJJ-UHFFFAOYSA-N 484.774 4.795 30 1 JJEF CCc1onc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c1C(=O)O 587883606 OOEBBXYOWALTSC-UHFFFAOYSA-N 457.313 4.619 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c(C(=O)O)c(Br)c2c1 587888411 HNPPILCMLJQVEM-UHFFFAOYSA-N 480.145 4.646 30 1 JJEF CC(C)CC(=O)c1c(O)cc(O)c2c1O[C@]1(C(C)C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@@H]21 2356375410 BTVCDTWMBDQZMY-NIYFSFCBSA-N 456.535 4.643 30 1 JJEF C[C@@H]1[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](C=C(O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@H]2C[C@@]1(O)OC2(C)C 2356672030 UXHIHAAQDJTLES-CARDNWQVSA-N 498.660 4.902 30 1 JJEF COc1cc(S(=O)(=O)Nc2ccccc2)ccc1/N=C/c1c(C)nn(-c2ccc(C)cc2)c1O 8686588 DFJCBKXYTLAXDM-WGOQTCKBSA-N 476.558 4.755 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C=CC(=O)[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 13783579 IYBDWVUOOFQLSF-MAERRRLXSA-N 482.573 4.561 30 1 JJEF CCCCCCCNC(=O)c1coc([C@@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 36190015 XWBBCTZADGJYFD-ITAIVJFTSA-N 468.594 4.896 30 1 JJEF N#CCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 82197192 CUJINSCSTUSHSL-WUFINQPMSA-N 497.595 4.741 30 1 JJEF CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Sc2nc3cccnc3[nH]2)o1 118044483 OTYSGQZTYQYLDD-SFHVURJKSA-N 475.530 4.771 30 1 JJEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)[C@H](OC(=O)C(=C)[C@@H]3CC[C@@]4(C)CCCC(=C)[C@@H]4C3)[C@@](C)(O)[C@@H]12 238774334 FLMOJAVDPIWHCR-DGPQWNBTSA-N 494.628 4.775 30 1 JJEF biogenic C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C#N)cc(Cl)c3[nH]2)C[C@@H](C)O1 586968021 JHEOLEFWRUDFTM-OKILXGFUSA-N 464.982 4.937 30 1 JJEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H]3[C@@H]4C[C@@]5(CO5)C5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]31C)O2 587410553 XXBQCSKODRLCDC-QLIZRTRTSA-N 459.586 4.968 30 1 JJEF COc1cc(C(=O)NC2CCCCC2)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878409 BVABMZDWJOUPIB-UHFFFAOYSA-N 473.400 4.775 30 1 JJEF C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(C#N)c(-c2cc(Cl)ccc2C2CC2)cc1=O 1772639957 FWVQBGXUHYWJAU-AWEZNQCLSA-N 461.905 4.816 30 1 JJEF O[C@H]1CN(CCC#Cc2ccc(OCCF)cc2)CCc2cc(OCc3ccccc3)ccc21 1857597342 QLWYSAQPDZSCHS-LJAQVGFWSA-N 459.561 4.947 30 1 JJEF COc1ccc(/C=C/C(=O)c2sc(NC(=S)NC(=O)c3ccccc3F)nc2C)cc1OC 17210662 OTRVKFZHUADVFF-CSKARUKUSA-N 485.562 4.631 30 1 JJEF CC(C)n1cc([C@@]2(c3ccccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O 587770094 CBQLDKLNPFTFFX-MQNRADLISA-N 496.380 4.734 30 1 JJEF Nc1c(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1F 587892376 RBFCBSMNVDRHMG-UHFFFAOYSA-N 464.549 4.841 30 1 JJEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(I)c1 587895215 MPBLINABKQKECH-UHFFFAOYSA-N 458.126 4.617 30 1 JJEF C/C(=C/C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O)CCC[C@](C)(O)C(=O)/C=C/C(C)(C)O 653887035 HIAUAVCLJAHRLO-LNGDJJMWSA-N 458.595 4.618 30 1 JJEF CC(C)(C)OC(=O)N1[C@@H](c2cccc(C#N)c2Cl)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963061101 AATABIKXNMKEGV-SKPFHBQLSA-N 495.963 4.780 30 1 JJEF COc1cc2c(cc1OC)[C@]1(CCc3ccc(C#N)cc31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796422 PVZPRQOWDSSJBD-SSEXGKCCSA-N 491.547 4.514 30 1 JJEF CC[S@@](=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772576916 ABWOANZOKUMITI-GMWXTNTRSA-N 487.503 4.935 30 1 JJEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5C5=CCCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356642700 RRKMTTQICCWOES-DAHHRXMYSA-N 454.607 4.525 30 1 JJEF C=C(C)[C@H](C[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@@H]2C(=C)CCC=C(C)CC[C@@H]12)OC(C)=O 2356667640 YHVXAZWWUIIDJA-PRKOWYPUSA-N 460.567 4.928 30 1 JJEF C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C[C@H](C)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 101694310 JVHIPYJQMFNCEK-ZPSJVCBQSA-N 477.645 4.623 30 1 JJEF C#CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1I 587503843 IWMLXDZELOBAMW-OAQYLSRUSA-N 458.295 4.889 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CC(=O)Nc2cccc(C(=O)O)c2)cc1 587884942 SERIVIBQGFWYIY-UHFFFAOYSA-N 495.362 4.583 30 1 JJEF C[C@](C#N)(COc1cc(F)c(F)cc1Br)NC(=O)c1ccc(OC(F)(F)F)cc1 29043898 LJXBFLKAZPRUTM-KRWDZBQOSA-N 479.199 4.717 30 1 JJEF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(C)c(C)c1 29127498 LWSFEDUHACKAQN-JRYGGYIZSA-N 493.563 4.837 30 1 JJEF CC[C@H](C(=O)O)N1Cc2sc(C#Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2S1(=O)=O 95603613 ISLWLJVVCYYEPA-CQSZACIVSA-N 497.438 4.553 30 1 JJEF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC#N 587675822 DCBYCKLWNQYMFK-MGNBDDOMSA-N 484.163 4.885 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccc(C#N)cc2)N1 587701991 DDVRIRZOPCWELK-WLRWDXFRSA-N 455.249 4.759 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(I)cc2)N1 587736965 CNEABVCDRFKDKA-ZMZPIMSZSA-N 485.138 4.884 30 1 JJEF N#CC[C@@]1(c2ccc(F)c(Br)c2F)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962670120 QXZYLNZQDOJLIA-XZOQPEGZSA-N 486.316 4.531 30 1 JJEF O=C[C@]1(c2cccc(Br)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962952474 IIDJXPOVRAMCLQ-HXUWFJFHSA-N 454.286 4.562 30 1 JJEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CC(C)(C)CC(=O)/C1=C\N(C)C 963842273 WVTDFPYXWRGAKD-VZAQIOBJSA-N 470.610 4.661 30 1 JJEF C[C@H](C(=O)Nc1ccc(C(=O)O)c(Cl)c1)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O 1772654614 BAMOPYCKXHHTCG-GFCCVEGCSA-N 456.285 4.592 30 1 JJEF COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CC(=O)O)C2=O)ccc1OCc1ccccc1 1857577980 NDZZSTHGLWHOQA-WTTGCPTKSA-N 474.538 4.963 30 1 JJEF CC(=O)O[C@@H]1O[C@H]2C[C@H]1[C@H](C=O)[C@]1(COC(=O)CC(C)C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]21 2356690868 OIAXTZTTWVJWPW-CBEZQNAXSA-N 462.627 4.928 30 1 JJEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)C(c1ccccc1)c1ccccc1 13472962 RSRFAHTWPLPZSJ-UPVQGACJSA-N 458.583 4.658 30 1 JJEF 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]4[C@H](C)CO[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O 44265107 MRWGDKAZJARYTL-ZSAZEMBASA-N 486.649 4.714 30 1 JJEF Cc1c(Nc2c(C#N)cncc2/C=C/c2cc(CN3CCN(C)CC3)ccn2)ccc2[nH]ccc12 49045459 YOSAIRCVRQVWFK-ONEGZZNKSA-N 463.589 4.799 30 1 JJEF CCCCc1ccc(-c2cc3c(NCc4cccnc4N(C)S(C)(=O)=O)c(C#N)cnc3[nH]2)cc1 95593445 CPCDDWOHUAQHHR-UHFFFAOYSA-N 488.617 4.847 30 1 JJEF CCCCCCCCCCCCCCCCCCNc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 195482690 HQHQCEKUGWOYPS-BPHNFWMXSA-N 495.705 4.528 30 1 JJEF CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccc(C#N)c5)c4)s3)ccc2C1=O 1857749897 CGTANUWQLCIFGY-UHFFFAOYSA-N 486.578 4.735 30 1 JJEF C=CCNC1=N[C@H](c2cccc(F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1C(F)(F)F 199430208 PSGMOHBIOZSSOE-OAQYLSRUSA-N 461.459 4.980 30 3 JJEF CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1 13760517 HKWFOIOUBWUYKS-HTDSQAANSA-N 454.579 4.865 30 1 JJEF O=c1c2c([nH]c3ccc(Cl)cc13)C[C@H](c1ccc(Cl)cc1Cl)C/C2=N\CCNCCO 27086420 BQRNZUQVTMBOGG-STQNMOQZSA-N 478.807 4.589 30 1 JJEF COC(=O)c1cc(-c2cccc(OC)c2)c2oc([C@](O)(c3ccc(C#N)cc3)c3cncn3C)cc2c1 40873030 JRYNPHOWGSLDME-LJAQVGFWSA-N 493.519 4.784 30 1 JJEF [N-]=[N+]=Nc1ccc(I)cc1COc1ccc([C@H](O)CCC(=O)O)cc1 64553662 AQAHFPTXDYUGCV-MRXNPFEDSA-N 453.236 4.710 30 1 JJEF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 82214211 SVWXNMJWWAYYPP-KAYWLYCHSA-N 489.616 4.573 30 1 JJEF COCc1cc(OC)c(-c2cccc3c(N(CC4CCOCC4)CC4CC4)c(C#N)nn23)c(OC)c1 84731669 ZGPYOITZBPLLPY-UHFFFAOYSA-N 490.604 4.680 30 1 JJEF O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95873720 JPEXCUQWYOSJCT-NHKHRBQYSA-N 483.587 4.682 30 1 JJEF CC(=O)OC1=C2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]2(C)[C@@H]1O 255209156 FHBNIEZCCCFSFP-ZYOJXRACSA-N 466.574 4.690 30 1 JJEF COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cc(C(F)(F)F)ccc3F)cc12 1857549703 BTPYYDSSAJFREI-IBGZPJMESA-N 457.387 4.584 30 1 JJEF CCCCCCCc1ccc(NC(=O)CCn2cc(C[C@@]34CNC[C@@H]3Nc3ccccc34)nn2)cc1 1857581807 QNPOOIDNGZDFBD-YTMVLYRLSA-N 486.664 4.698 30 1 JJEF CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3cccc(Cl)c3)S2)S[C@@]1(C)c1ccccc1 1857767225 BWFNJSKTDJYJMQ-ZIBIDDQLSA-N 456.980 4.639 30 1 JJEF CC(C)=CCCC1=CC[C@@]2(CC1)[C@@H]1[C@H](O[C@H]2O)[C@H](O)[C@H](C)[C@@H]2C=CC(=O)[C@]2(C)[C@H]1OC(=O)C=C(C)C 2356383398 LPBDMWXGWLCZFZ-NRUALBPFSA-N 498.660 4.813 30 1 JJEF CC1(C)OC(=O)C=C[C@]23O[C@@H]2C2=C(CC[C@H]13)[C@]1(C)CC[C@H]([C@@H]3C[C@H]4C[C@H]3OC(=O)[C@]4(C)O)[C@]1(C)CC2 2356640832 SBRLRJGZXVYGAD-TUUXDLGNSA-N 496.644 4.641 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]43[C@@]21C 254025642 ROWFSYNHZPRCKO-LSQLHAGLSA-N 484.589 4.785 30 3 JJEF in-vitro NC(N)=NC(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)ccc1-c1ccccc1Cl 29039656 GCZFPTBMWPRDPZ-UHFFFAOYSA-N 458.949 4.855 30 1 JJEF CCOC(=O)N1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccccc2)CC1 40565379 BYOSIKMDURYRAH-UHFFFAOYSA-N 453.633 4.679 30 1 JJEF C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ncc(C(=O)OCC)cc3Cl)CC2)c1 71294504 ZVHLDDLUXJXUBT-UHFFFAOYSA-N 471.001 4.712 30 1 JJEF Cn1nccc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(Cl)c1 95584775 RFGDLPXSWNMZGC-UHFFFAOYSA-N 471.951 4.662 30 1 JJEF N#Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5cccc(F)c5)C[C@H]34)cc2)c1 95875215 CBPIBJRMLNNXRJ-JCYYIGJDSA-N 484.575 4.821 30 1 JJEF CCCCCCCOc1ccc(/C=C/C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 100692424 YNJADCKFFBHTQO-NTCAYCPXSA-N 473.533 4.974 30 1 JJEF COc1cc(NC(=O)c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)cc(OC)c1 102958805 DCFKTDWEEJIRLC-UHFFFAOYSA-N 462.889 4.898 30 1 JJEF C[C@H]1CN([C@@H]2CCc3c(NC(=O)c4cccc(C#N)c4)cccc32)C[C@@H](C)N1C(=O)C1CCCC1 1857606688 OMHAPEHZYCIXEF-IOKPGSKQSA-N 470.617 4.909 30 1 JJEF C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356375539 GTTLHEUNQVDIBB-BJFZAIRBSA-N 488.665 4.535 30 1 JJEF CCOC(=O)[C@@H]1/C(=C/C(=O)c2ccccc2)N=C(C)/C(=C(/O)OCC)[C@H]1c1ccccc1[N+](=O)[O-] 29399601 XLXIMNJSHUIXSQ-SRUDAFDISA-N 478.501 4.905 30 1 JJEF CC#C[C@@H](c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1)[C@@H]1OC(=O)NC1=O 71341641 IEYUZLGWSIHESL-YOEHRIQHSA-N 455.335 4.841 30 1 JJEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2csc(N3CCC(NC(C)(C)C)CC3)n2)c1 82064367 HFVIIFAEPBPSKE-QFIPXVFZSA-N 467.683 4.936 30 1 JJEF CN(C)CCOc1ccccc1[C@@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 96176495 WBEURNBGEOAKHV-XMMPIXPASA-N 489.572 4.797 30 1 JJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)Cc2ccco2)[C@@]13C(=O)O 101342961 ZZXXIBWXPIMIJQ-DWPHSTJWSA-N 454.563 4.680 30 1 JJEF C=C[C@@]1(C)C[C@@H](OC(=O)c2nnc3ccccc3c2O)[C@@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O 299866768 WTKXKGGYBDYYPM-GEBFUOGLSA-N 492.616 4.856 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1 587914993 HETXVBWZMIVPMV-UHFFFAOYSA-N 458.961 4.940 30 1 JJEF CC(C)=CC[C@@H](OC(=O)CC(C)C)C1=C[C@@]2(NCCc3c(C)ccnc32)c2c(O)ccc(O)c2C1=O 963073136 PEUGHKFKEGIYIM-RNWIMVQKSA-N 490.600 4.627 30 1 JJEF CN(C)C(=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772601954 OIVHHLLEYGZXCI-HSZRJFAPSA-N 496.489 4.899 30 1 JJEF CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc(C#C[Si](C)(C)C)c3)c2)cs1 1772636820 CUGBFPKVVXOKRS-UHFFFAOYSA-N 469.664 4.798 30 1 JJEF CNCc1cccn1-c1nc(-c2ccc(F)cc2)cc(-c2cc(OC)c(OC)c(OC)c2)c1C#N 1857638009 WWSHUSUIOHTEFZ-UHFFFAOYSA-N 472.520 4.962 30 1 JJEF CC(=O)N1N=C(N=C2NC(=O)/C(=C/C=C/c3ccc(N(C)C)cc3)S2)S[C@]1(C)c1ccccc1 1857768649 MQMKYILOIFPNHO-JTICWQOFSA-N 491.642 4.608 30 1 JJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C1[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]1OC(C)=O 2356585452 QNCNCHBOPZBLDS-WJWBQLSQSA-N 462.583 4.842 30 1 JJEF N#Cc1ccc2c(c1)cc(C(=O)NCC[C@H](O)C(F)(F)F)n2Cc1cccc(OC(F)(F)F)c1 71296999 MRXHARQQENIWRP-IBGZPJMESA-N 485.384 4.503 30 1 JJEF COc1cc(C(=O)NCC(C)(C)CC2=C(O)C(=O)c3ccccc3C2=O)c(OC)c2ccccc12 73197747 MYCFRAJTQPDHPB-UHFFFAOYSA-N 473.525 4.894 30 1 JJEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccc(CO)cc1 169704796 BFQCBUSDICUZDF-UHFFFAOYSA-N 450.498 4.740 30 1 JJEF C=CCOc1c(OC)cc(/C=N/Nc2nccs2)c2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCO4 1857630088 OHRUMCCRRWJRLB-DSLAYPBOSA-N 490.585 4.547 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC(=O)[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 3978248 MMQONYKUNYFDEI-LEDOWCESSA-N 484.589 4.785 30 1 JJEF in-vitro COc1cccc(-c2cc(C(=O)O)ccc2CO[C@H](c2ccc(C#N)cc2)c2cncn2C)c1 13559198 MZCYDGZFCYOBCQ-AREMUKBSSA-N 453.498 4.972 30 1 JJEF CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C#N)c2)N=C(c2ccccc2)c2ccccc21 13760933 RHZVVYWSSBHZQF-SANMLTNESA-N 493.567 4.505 30 1 JJEF C=C(C)[C@@H](C[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC/C=C(\C)CC[C@H]12)OC(C)=O 13910029 YHVXAZWWUIIDJA-CQKPTYGDSA-N 460.567 4.928 30 1 JJEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(=O)C/C(C)=C/C(=O)O)C(=O)C2=CO1 14693134 MGDPMKWIAPGLCL-ANYXKLFRSA-N 474.937 4.701 30 1 JJEF Cc1ccc([C@@H]2CC(=O)C(/C=N/CCN3CCN(/C(S)=N/c4ccc(F)cc4)CC3)=C(O)C2)cc1 101477557 ZXJPQSOHHUVIBR-DFVFNMDZSA-N 494.636 4.699 30 1 JJEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)[nH]c(=O)c1I 103259657 PWUJDNWECYMKPK-UHFFFAOYSA-N 482.281 4.876 30 1 JJEF C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCC[C@@H]2C)CCO4)c1 103270757 DLRIIBCMCAFNRE-OEMHODTASA-N 467.573 4.511 30 1 JJEF C=C(C)CNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772608758 CRAOGFHSBLWDTG-QMHWCDLVSA-N 471.548 4.569 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3CC=CC(=O)[C@@]32C)[C@@H]2CC[C@@H]([C@](C)(O)[C@H]3CC(C)=C(C)C(=O)O3)[C@]21C 2356672562 OPBMWKKZPMWIGN-NGVSPZQOSA-N 496.644 4.855 30 1 JJEF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/Cc2c(F)cccc2Cl)C(=O)[C@@]31C 2125046 XVDIAKCGOUAGKN-ZJWNCGCPSA-N 498.942 4.550 30 1 JJEF biogenic COCCOCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1 28896797 MBCSWJAXGYYUOD-UHFFFAOYSA-N 499.592 4.741 30 1 JJEF COc1ccccc1[C@@H](C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC#N 82065614 SULDUZIAEBNYHF-SIBVEZHUSA-N 483.568 4.736 30 1 JJEF O=C(Nc1ccccc1F)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO 95873729 BAFXIGCIIJARFG-ULNSLHSMSA-N 483.587 4.682 30 1 JJEF C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 169352087 OWLSZODKAZOOLP-PLQLVBBOSA-N 486.678 4.662 30 1 JJEF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2cc(F)c(F)c(F)c2)(c2ccccn2)N1 962694417 GYSDLTKPDJQSMF-LAUBAEHRSA-N 470.344 4.548 30 1 JJEF CCCCCCCCCCC=CCC=CCCC(=O)O[C@@H](CO)CO[P@](=O)(O)OCCN 2356818426 DTTGTTCKWRAIFM-QFIPXVFZSA-N 477.579 4.796 30 1 JJEF COc1cc([C@H](C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc(OC)c1OC 13802136 NQZCEZDYGOPECZ-SFHVURJKSA-N 458.986 4.737 30 1 JJEF O=c1c2c([nH]c3ccc(Cl)cc13)C[C@@H](c1ccc(Cl)cc1Cl)C/C2=N\CCNCCO 27086427 BQRNZUQVTMBOGG-KWJSLSDFSA-N 478.807 4.589 30 1 JJEF Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(=O)(=O)N(C)C)cc2)ccc2[nH]ccc12 49034312 OOLJOHRMOKSYKO-QPJJXVBHSA-N 457.559 4.907 30 1 JJEF CCN1C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12 71340303 SNTXPCQIVUYLPA-NRFANRHFSA-N 492.505 4.564 30 1 JJEF CC[C@@H](C(=O)O)N1Cc2sc(C#Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2S1(=O)=O 95603612 ISLWLJVVCYYEPA-AWEZNQCLSA-N 497.438 4.553 30 1 JJEF C=C1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1C/C(C)=C/CC[C@@](C)(OC(=O)CCC)[C@@H]2O1 238738991 GSURVJLXIJFBFS-DVWPIYDRSA-N 490.637 4.924 30 1 JJEF Cn1cc([C@]2(Cc3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1/C=C\C(=O)NO 587511799 IXIWDRZZDSUGSG-IIDUYSSWSA-N 456.542 4.526 30 1 JJEF CCCSc1nc(N/N=C(\C)c2ccccc2O)c2nnn(Cc3cccc(Cl)c3)c2n1 1772643791 HANXAKQZDYIIPO-VULFUBBASA-N 467.986 4.967 30 1 JJEF C=CC(C)(C)c1c(O)cc(O)c2c1O[C@]13C[C@H]4[C@H]([C@@H](OC)[C@@H]1C2=O)[C@@](CC=C(C)C)(OC4(C)C)C3=O 1857653522 KXBSSTNPEPIPJT-QXDBFWEKSA-N 496.600 4.629 30 1 JJEF CN1OC[C@@H]2CN(C(=O)CCc3ccccc3)[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21 61942651 GOJGMXKXVVYBHN-KCHLEUMXSA-N 451.570 4.993 30 3 JJEF COc1ccccc1C(=O)O[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 72179785 KWVISJHRFOVYNB-OAQYLSRUSA-N 450.487 4.902 30 1 JJEF COc1cc(/C=C2\CCC/C(=C\c3ccc(OC(C)=O)c(OC)c3)C2=O)ccc1OC(C)=O 103200783 WROJUEGTSKCTGN-ZIOPAAQOSA-N 450.487 4.774 30 1 JJEF C=C(C)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]1C 195181761 PRYFLUXCKLFWRY-HGMWKFMHSA-N 485.665 4.551 30 1 JJEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1 587230655 WEDGSRBYILEYKL-UHFFFAOYSA-N 455.477 4.884 30 1 JJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)cc1[N+](=O)[O-] 587878226 SAIDIIRTGYSBJM-UHFFFAOYSA-N 456.123 4.683 30 1 JJEF O=C(O)/C=C/c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)(F)F 587891506 IGMZILLQHWNZAL-VMPITWQZSA-N 472.246 4.700 30 1 JJEF CCOC(=O)c1c(C(F)(F)F)nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccn12 587891888 RHMCDQYOFRTTPP-UHFFFAOYSA-N 498.288 4.547 30 1 JJEF CCc1nn(C)c(CO/N=C/c2c(C)nn(C)c2Oc2ccc(Br)cc2)c1Cl 1857656416 UTOXKWQADAIZGN-LSHDLFTRSA-N 466.767 4.783 30 1 JJEF CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3ccccc3Cl)S2)S[C@@]1(C)c1ccccc1 1857768121 SXTDYUBQCGVXMM-ZIBIDDQLSA-N 456.980 4.639 30 1 JJEF C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc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c1ccncc1 2356733262 JGJQZNDVUNQLFZ-WHCGHMKZSA-N 478.633 4.922 30 1 JJEF C/C(=N\OCCSc1nnnn1C)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 28759935 LASGLOVVNQXZKR-WGOQTCKBSA-N 487.626 4.927 30 1 JJEF COc1ccc([C@@](C#N)(CCCN(C)CC2=c3ccccc3=C[C@@H]3C=CC=C[C@H]23)C(C)C)cc1OC 29399393 FFGLLAROOBSLKL-HCWRMBROSA-N 482.668 4.837 30 1 JJEF CC1(C)CCC(C)(C)c2cc(CCC(=O)NCc3cc(F)c(NS(C)(=O)=O)c(C#N)c3)ccc21 40880620 OBYNSUOEFOEMDU-UHFFFAOYSA-N 485.625 4.667 30 1 JJEF C=CCNC(=O)c1ccc2c(c1)N=C(C[C@H](C)c1ccccc1)N(CCCN1CCCC1=O)C2 45322842 SGUQLSWUOXPURT-NRFANRHFSA-N 458.606 4.654 30 1 JJEF O=C(/C(=C\c1ccc([N+](=O)[O-])c(O)c1)SCc1ccc(Br)cc1)[C@@H]1CCNC1 64510498 AQSJCVPXZRQHGK-GDXCHIGESA-N 463.353 4.516 30 1 JJEF O=C1Nc2ccc(Cl)cc2/C1=N/N=C1\S[C@H](c2ccccc2)C(=O)N1c1ccc(O)cc1 71296408 IEELMYMMWNMOCO-SDZWUPGVSA-N 462.918 4.579 30 1 JJEF CC(C)[C@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)[C@@H]12 101922357 LLWQKVNCVOMJFF-OBPDYYPCSA-N 451.636 4.900 30 1 JJEF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OCC3(CC#N)CC3)c12 169686603 QCIYYVGVCDJVET-UHFFFAOYSA-N 496.612 4.637 30 1 JJEF Cc1ccc(N(Cc2cn(-c3cc4ccccc4oc3=N)nn2)C2=CC(=O)c3ccccc3C2=O)cc1 299824866 IDRSVRFNRFVGPJ-UHFFFAOYSA-N 487.519 4.771 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C2CCN(C(=O)C(F)(F)F)CC2)(C(F)(F)F)N1 587709297 KPFDSFUFSDTLTA-FVMDXXJSSA-N 491.245 4.681 30 1 JJEF CO/N=C(\F)c1cc(/C(=C\CCCN2CCOC2=O)c2ccc(C#N)cc2)cc(C)c1OC 653825861 GXUDKTJKGZPTJV-MYBTUJSCSA-N 451.498 4.817 30 1 JJEF CCCCCCCCCCC=CCCC[C@]1(C)OC(=O)[C@H](CN2C(=O)CC[C@@H]2C(=O)OC)[C@@H]1O 2356531179 RJWAXRBINWCTDA-CCUFPCEUSA-N 479.658 4.700 30 1 JJEF Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)NC(C)(C)C)CC4)cc3)oc12 66260128 RRQNGDIPYILZQP-UHFFFAOYSA-N 489.576 4.603 30 1 JJEF CCOC(=O)c1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877678 DZNYWBLHHNZOEG-UHFFFAOYSA-N 469.162 4.643 30 1 JJEF CC1(C)OB(C[C@@]2(c3ccccc3[N+](=O)[O-])N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)OC1(C)C 962732313 ZIBTWBIKTHZTPU-FDDCHVKYSA-N 490.287 4.576 30 1 JJEF O=S(=O)(C[C@@]1(c2ccc(OC(F)(F)F)cc2)c2ccc(F)cc2C[C@@H]2CCCN21)C(F)(F)F 963104990 MKUBTYIPYUMFQC-QFBILLFUSA-N 497.432 4.923 30 1 JJEF CC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccc(F)cc2F)ncc1Cl 1772608399 PVHGQNMQICBDLS-KIBLKLHPSA-N 465.913 4.780 30 1 JJEF C=CCO[C@H]1O[C@H](CN)[C@@H](OCc2ccc3ccccc3c2)[C@H](OCc2ccc3ccccc3c2)[C@H]1N 1772624668 PIVFIPCUETYOKC-CWMPKMHISA-N 498.623 4.677 30 1 JJEF CC#C[C@H](CC(=O)O)c1ccc(OCc2cccc(CN3CC[C@H]4N=C(C5CC5)O[C@@H]4C3)c2)cc1 1911571205 WPKLBSCLHAHZLO-ZRJLEYOISA-N 472.585 4.629 30 1 JJEF CCCCC/C=C\C[C@@]1(O)C=C(I)C(=O)/C1=C\C=C/CCCC(=O)OC 13386826 WBVIHDHLOOPYQN-RAUOOXNLSA-N 472.363 4.972 30 1 JJEF CCCCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C=O)cc1 28877080 CQMJLKWORTZFPE-UHFFFAOYSA-N 466.625 4.621 30 1 JJEF COc1ccc(-n2c(=O)c3c(C)c(C)sc3n(C/C(O)=N/CCC3=CCCCC3)c2=O)c(OC)c1 34861016 NRAXSLJBPFUABL-UHFFFAOYSA-N 497.617 4.695 30 1 JJEF Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(C)CC3)n2)ccc2[nH]ccc12 49035021 RDFXBYJUHGEYHA-VOTSOKGWSA-N 463.589 4.799 30 1 JJEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc([C@]4(O)C[C@@H]5CO[C@@H](C4)O5)c3)cc2n1 100770608 HQXPXGJTRAVSEJ-XCRWMPKNSA-N 454.482 4.668 30 1 JJEF N#Cc1cccc([C@]23CC[C@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4cccc(Cl)c4)C[C@@H]2C3)c1 102233317 FIACUTGZZZOABV-YNZATZHVSA-N 479.024 4.623 30 1 JJEF CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccccc2CN(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C 230583898 MOCRSXQIFXBPAF-JBTKYFGMSA-N 457.611 4.669 30 1 JJEF in-vitro C#CCN(Cc1nc2cc(C#N)c(C#N)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190279 JGVVDTNHWGQIIZ-UHFFFAOYSA-N 457.493 4.691 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)Nc2sccc2C(=O)O)cc1 587895755 GMUWMGCWKSKMCI-UHFFFAOYSA-N 487.364 4.716 30 1 JJEF COC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@H]1c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906716 PMRZMWLVJREHHJ-CPJSRVTESA-N 455.938 4.672 30 1 JJEF C=C[C@H](C[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21)NC(=O)OCC1c2ccccc2-c2ccccc21 962926629 XZAQGQTYASNZER-LROUJFHJSA-N 486.543 4.949 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3CC=CC(=O)[C@@]32C)[C@@H]2CC[C@@H]([C@@](C)(O)[C@H]3CC(C)=C(C)C(=O)O3)[C@]21C 2356672563 OPBMWKKZPMWIGN-PVFJUKIJSA-N 496.644 4.855 30 1 JJEF C=C([C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)[C@H](O)C[C@H](C)[C@H]1C[C@@H]1C 2356803479 XDGUEPMQWOUAGM-URKUFIRZSA-N 458.683 4.755 30 1 JJEF COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1 95873291 OJOYTIQMDFICSJ-FRXPANAUSA-N 495.623 4.552 30 1 JJEF in-vitro COc1ccc2sc(N3C(=O)C(O)=C(C(=O)C(C)(C)C)[C@@H]3c3ccccc3OC)nc2c1 96176398 PQAVGIPFLQFSGW-IBGZPJMESA-N 452.532 4.829 30 1 JJEF C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@@H](C)[C@@H](C)O)[C@@H]([C@H]12)C3(C)C 238777239 RNTWRVOBNOJCBC-YNECXPPISA-N 490.637 4.517 30 1 JJEF COc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(C#N)cc4CC3)CC2)c1 253848824 BMFWFJCGDHHUGP-QHJNGHOISA-N 457.618 4.746 30 1 JJEF N#Cc1cccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c12 587088374 LVHQNJCXDBPARW-KCTCVGQSSA-N 454.361 4.836 30 1 JJEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(F)c(Br)c2[nH]1 587089131 KHFNRYYRMHKOIR-UHFFFAOYSA-N 459.062 4.547 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(Br)c1[N+](=O)[O-] 587900137 LQWYSMONDAKAQU-UHFFFAOYSA-N 461.493 4.887 30 1 JJEF COc1ccc(-c2nc(NC(=O)NCCCCCC(=O)NO)cc3c2[nH]c2ccccc23)cc1 653790482 KGCUJDXZWATQEY-UHFFFAOYSA-N 461.522 4.579 30 1 JJEF Cc1cccc2c1[C@@](C)(c1c(C)[nH]c(C(=O)CC#N)c1C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963831370 FVUYTVZPVSTOQV-WINIVTDRSA-N 479.577 4.936 30 1 JJEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)/C=C/c4ccc(OCCC)cc4)C[C@@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1772594248 PZOKJADHKMJWNY-VFLLGLCWSA-N 494.584 4.950 30 1 JJEF C=C(c1ccc(OC)c(OCCCCCCC(=O)NO)c1)c1cc(OC)c(OC)c(OC)c1 1857591310 RIPYKQYBNOWHBZ-UHFFFAOYSA-N 459.539 4.617 30 1 JJEF Cc1cccc(CN2C(=O)CSc3ccc(/C(O)=N/C[C@@H]4COc5ccccc5O4)cc32)c1 3638480 REMBJGGCJUFHNP-HXUWFJFHSA-N 460.555 4.779 30 1 JJEF C/C(=N\O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl 13560328 LPTIMJISNYKXKZ-SSDVNMTOSA-N 482.971 4.566 30 1 JJEF COc1ccccc1N1CCN(CCCCCNC(=O)c2ccc(C#Cc3ccccc3)cc2)CC1 28869018 FOGLBIQQERQNBV-UHFFFAOYSA-N 481.640 4.817 30 1 JJEF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1cccc(C)c1 29126890 JNBNXNFEAJVYFB-KALGSATCSA-N 479.536 4.529 30 1 JJEF CC#CC[C@@H](C)[C@@H](O)/C=C/[C@H]1[C@H]2C/C(=C\CCCC(=O)OCC(=O)c3ccccc3)C[C@@H]2C[C@H]1O 33956089 CZUMMMDKQYRZDP-NCTCDPDISA-N 478.629 4.883 30 1 JJEF world O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCNc1cccc2ccccc12 40584257 GQMTVBMNJUQNQV-VWLOTQADSA-N 469.541 4.525 30 1 JJEF O=S(=O)(c1ccccc1)n1ccc2cc(Nc3ncnc4cc(C#C[C@H]5CCCN5)sc34)ccc21 45227963 QOINZQFHBMCYCE-LJQANCHMSA-N 499.621 4.730 30 1 JJEF CC(=O)c1cccc2[nH]c(C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5C4)CC3)cc12 45227999 NZFDHIDYTCWAJV-UHFFFAOYSA-N 468.601 4.979 30 1 JJEF CCCc1cn([C@H]2C[C@@H]3O[C@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(-c3ccccc3C#N)cc2)nn1 95668793 NLTPRGPBNQRUEE-BAODWMKVSA-N 486.616 4.641 30 1 JJEF C=C1CC/C=C(\C)CC[C@@H]2C([C@H](C/C=C(\C)COC(C)=O)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 118910721 DCZJIZRGTZFSQY-PFOMZQQNSA-N 460.567 4.930 30 1 JJEF CC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(=O)c3ccccc3)C(=O)C(C)=C[C@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@@H]12)C3(C)C 253683091 KXWUYCUPBXTAIE-VQJZDYIZSA-N 480.601 4.909 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1 587888001 FETIYTRFDONTHN-UHFFFAOYSA-N 452.552 4.585 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2cccc(C(F)(F)F)c2)c1 587891497 HXRQMIPLCIGTQS-UHFFFAOYSA-N 452.263 4.908 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Br)cc1C(F)(F)F 587893294 YOBJTVGGNWYMLL-UHFFFAOYSA-N 466.084 4.880 30 1 JJEF Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N[C@H](C(=O)O)C(C)C)c2C#N)cc1 1857772527 RQRNJUPOIDMASL-DEOSSOPVSA-N 459.571 4.913 30 1 JJEF C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@@H]6C(C)(C)[C@H](O)[C@H](O)C[C@]6(C)[C@@H]5[C@@H]5O[C@@H]5[C@@]4(OC2=O)[C@H]13 2356771531 ZRTLVHNGPKTLOE-OZTGBSSKSA-N 486.693 4.722 30 1 JJEF CO[C@@H]1c2cc3c(cc2[C@H]2[C@H](Cc4ccccc4)NC(=O)[C@@]1(C)[C@@H]2C)C(C(C)=O)=C(O)[C@H](C)C3 2356853615 RHXNYQWMXHLUMG-BXVCQPEESA-N 459.586 4.905 30 1 JJEF C/N=C(\S)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 2486655 MURJHEMTGDYCRS-XMMPIXPASA-N 494.705 4.922 30 1 JJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=C(I)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26404701 XMQMZYQNOSKHEN-BNIZBNJNSA-N 498.449 4.533 30 1 JJEF COc1cc(/C=C2\S/C(=N\c3ccc(CN)cc3)N(c3ccccc3)C2=O)cc(OC)c1O 40893428 JVDAWKNETDWAEB-BUNZEZOSSA-N 461.543 4.677 30 1 JJEF CCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCC 43871779 FGHXZNZJSPIDGC-JOCHJYFZSA-O 481.635 4.659 30 1 JJEF CCn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N 95581399 ULOIBBJACIEJBG-UHFFFAOYSA-N 469.523 4.630 30 1 JJEF C=CCn1c(O)c(/N=N\C(S)=N/c2ccccc2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 102432546 VAWFZUWSZZTPCO-QPLCGJKRSA-N 499.618 4.563 30 1 JJEF CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)c1c-2nc(C(N)=O)n1Cc1ccccc1Cl 219478750 WPVCVIHAEUYLBV-UHFFFAOYSA-N 463.940 4.587 30 1 JJEF N#Cc1cccc([C@@]2(Cc3ccccc3)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962648382 ZZEJYRMQTVDWGV-HYBUGGRVSA-N 452.432 4.542 30 1 JJEF O=C1C=C[C@@]2(C=C1c1ccc(F)cc1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963173901 FFUKDHKCSIZEAM-RXVVDRJESA-N 451.803 4.515 30 1 JJEF Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccccn1 1772648907 ZGILJALUHGUACQ-UHFFFAOYSA-N 492.545 4.808 30 1 JJEF O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Br)c(F)c2)C(=O)c2ccccc21 1857568507 PVDAEPMAEANBJT-JOCHJYFZSA-N 493.332 4.691 30 1 JJEF CC=C(C)C=C(C)C=CC=C(C)C=CC(=O)[C@H](C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 2356325796 QYOOOQHFZSDPSQ-XUZZJYLKSA-N 451.563 4.681 30 1 JJEF 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)=CCOC(=O)[C@H](C)CC 2356629061 PQCWDDLBWXLLJD-GMOBVCPASA-N 464.643 4.586 30 1 JJEF COc1ccc(C=NN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)CN3[C@H]2c2ccc(C)cc2)cc1 2356738999 RPWXJMZIBGOAJD-RRPNLBNLSA-N 450.542 4.787 30 1 JJEF Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OCCO)cc2)on1 96176697 NFCZUCLOPNWSPB-VWLOTQADSA-N 476.529 4.536 30 1 JJEF Cc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C(Br)=C(Br)C3=O)cc2)cc1 103284093 OJOLBOVNQGTQIU-IZZDOVSWSA-N 475.136 4.766 30 1 JJEF CO[C@H]1Cc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2C1 150004677 AXSXQDFVGDZISM-UHFFFAOYSA-N 454.574 4.699 30 1 JJEF CCCCC(=O)O[C@]1(C(=O)OCSC)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]21C 299804575 GSJFHUPIQRXWMY-IZNHPCIXSA-N 492.678 4.825 30 1 JJEF COc1cc(/C=C\c2ccc(OC)c(NC(=O)CCCCCCC(=O)NO)c2)cc(OC)c1 299822057 NZMWPDHOFLWFSH-KHPPLWFESA-N 456.539 4.667 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2c(S)nnc2-c2ccncc2)cc1 587896323 KXZGQCFBBZFETH-UHFFFAOYSA-N 494.407 4.635 30 1 JJEF 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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](CC(=O)OC)[C@]12C 104052850 YNMYHRYTRCKSMI-ZZKPCFMASA-N 470.562 4.562 30 1 JJEF COc1cc(OC)cc(N(CC#Cc2ncccc2F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219359786 GYZQEGDUEZWDMT-UHFFFAOYSA-N 494.530 4.771 30 1 JJEF Cc1ccc(I)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895830 WYVVNVHGWVZMRN-UHFFFAOYSA-N 458.126 4.617 30 1 JJEF CC1=C(C(=O)OCc2ccccn2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 1857771123 CJWUIYFIYAQRSM-OAQYLSRUSA-N 453.336 4.555 30 1 JJEF CCOC(=O)CC[C@H](C)[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 2356609912 AQLBEZWXOMWPSR-HIVMUHDKSA-N 486.649 4.613 30 1 JJEF Cc1ccc(C#N)c(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c1 36242337 JEPFLJRQSBXCNS-FMMFKXPZSA-N 450.535 4.961 30 1 JJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br 103867536 VEEAGRWHFDYIOY-AZZGVMCLSA-N 450.329 4.838 30 1 JJEF CCc1cc(C)c(NC(=O)N[C@H]2CCCOC2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 150155397 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477.488 4.785 30 1 JJEF CCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341645 ZJMYJFIMPMAWEI-ULNCZQIZSA-N 497.563 4.811 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Cl)=C(Cl)C(=O)c1c(O)ccc(O)c12 587708560 YXSDSHJJSOAXTN-QOLSBQFWSA-N 473.125 4.663 30 1 JJEF COc1ccc2nc(Cl)c([C@@H]3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)cc2c1 653721952 RIWWDISYSMRHNP-HSZRJFAPSA-N 487.943 4.577 30 1 JJEF CCCCCCCOc1ccc([C@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962909253 WNGWADMHTSHVDD-NVQXNPDNSA-N 457.542 4.882 30 1 JJEF C=C[C@H](C[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21)NC(=O)OCC1c2ccccc2-c2ccccc21 962926626 XZAQGQTYASNZER-IHMJZKOGSA-N 486.543 4.949 30 1 JJEF Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC([C@@H](F)c3cc(F)ccc3F)CC2)c1=O 1857569392 FDRIUMFJBSBUGD-XMMPIXPASA-N 480.490 4.715 30 1 JJEF COc1ccc2c(ccn2CCOc2ccc(NC(=O)CCCCCCCC(=O)NO)cc2)c1 1857629219 YBQYCBXSOUAPJB-UHFFFAOYSA-N 467.566 4.904 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2 3932214 FMINZTNMQYSSFY-QOFLHBTFSA-N 450.667 4.986 30 1 JJEF CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C 44182117 YZVZOJQCZLMJMC-IBGZPJMESA-N 450.023 4.640 30 1 JJEF Cc1cc(C#N)cc(Cl)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Cl 64527969 YMAMZOHSCXVQEM-UHFFFAOYSA-N 497.386 4.936 30 1 JJEF CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@]12C 96904598 NEYCGDYQBQONFC-FOXKYCJGSA-N 466.574 4.629 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]([C@@H]2CCCN(C(=O)C(F)(F)F)C2)(C(F)(F)F)N1 587711071 VRXFZOSCXMGWTC-RDGWCUKFSA-N 491.245 4.681 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(CN3CCCC3)c(C#N)c3ccccn23)N1 587769591 OKAWHMCZZABIAT-IQMFZBJNSA-N 467.386 4.932 30 1 JJEF Cc1ccc([C@]2(C)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c(F)c1C(F)(F)F 962628878 GCXYGIIECHCZAR-RDTXWAMCSA-N 451.338 4.914 30 1 JJEF N#Cc1cnc2sc([C@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)cc2c1Cl 962696219 KHUZOFCAWYJOIG-CJNGLKHVSA-N 455.820 4.668 30 1 JJEF N#Cc1ccc2cc3c(=O)n(-c4ccc(Cl)c(Cl)c4)c(=O)nc-3n(-c3cccc(O)c3)c2c1 1857616875 BTXFBFIKCLGHRI-UHFFFAOYSA-N 475.291 4.525 30 1 JJEF C=C[C@](C)(O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)[C@H](OC(=O)C(C)=CC)C[C@@]21COC(C)=O 2356469451 NPSGFTYOQIQFJQ-STCUNNHWSA-N 462.627 4.504 30 1 JJEF CC(C)[C@@H](C)[C@@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]45O[C@@H]4C=CC(=O)[C@]5(C)[C@H]3[C@@H](O)C[C@]12C 2356507431 VPWRRDIWCNRPQP-JNLDLNIYSA-N 456.667 4.628 30 1 JJEF COc1c(/C(C)=N/N=C(\C)c2c(O)c(OC)c3occc3c2OC)c(O)c(OC)c2occc12 13560657 RAXANPLZQVTGNF-KOZSXFMUSA-N 468.462 4.858 30 1 JJEF CCNCc1cc(C[C@H](/C=C/C(=O)CCc2ccc(O)c(OC)c2)C(C)C)cc(OC)c1O 85597113 DTLZLRPCLOLFKK-ZUURVNMSSA-N 455.595 4.797 30 1 JJEF biogenic,in-vitro C=CCN1[C@H]2CC[C@H]1[C@H]1CC[C@H]2N1[C@@H](c1ccc(C(=O)N2CCCC2)cc1)c1cccc(O)c1 117724540 KOIXOMAMBWYUPB-NIDMROIKSA-N 457.618 4.583 30 1 JJEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1 299846764 UWMQGYQBGANNLZ-GPGLDJRTSA-N 454.567 4.548 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cn3cccc(C(=O)O)c3n2)cc1 587883796 YNBARLQZLBTMNF-UHFFFAOYSA-N 478.335 4.717 30 1 JJEF CC(=O)[C@]1([C@@]2(C)c3ccsc3CCN2Cc2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N 962993542 CFJBXKOSSFIQNO-RGSZASNESA-N 497.580 4.731 30 1 JJEF N#Cc1ccc2cc3c(O)nc(=O)nc-3n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2c1 1857575314 WUERCNWRSFCWAM-UHFFFAOYSA-N 454.873 4.695 30 1 JJEF N#Cc1ccc(O[C@H](c2cnc(C3CC3)nc2)[C@@H](NC(=O)C(F)(F)F)C2CC2)c(Br)c1 1857644759 AYUYFFUONBJEAY-ZWKOTPCHSA-N 495.299 4.565 30 1 JJEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C(=O)C[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 2356475558 IKQSEHZTWFSWDZ-NSBLKNJFSA-N 470.650 4.915 30 1 JJEF CC(C)(Oc1ccc(F)cc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27745312 HPSQIZCEFQTPOE-IGBWWFLFSA-N 454.498 4.791 30 1 JJEF C[C@@H]1C[C@H]2O[C@@H]2[C@H](Sc2ccccc2)CCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 96903559 NDUJQTTYVGADAS-SZNHJCNSSA-N 476.978 4.910 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Cl)=C(Cl)C(=O)c1c(O)ccc(O)c12 587704897 KYMJOKBGZBWAHH-ZDVLTJLQSA-N 473.125 4.663 30 1 JJEF CC(=O)Oc1cn(C(C)=O)c2cc(Cl)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587884474 LWEOPKTXYBLOCP-UHFFFAOYSA-N 491.758 4.897 30 1 JJEF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2cnc3c(Cl)cc(C(F)(F)F)cn23)(C(F)(F)F)N1 962893852 GLFXRXBLSWBXNH-SJCJKPOMSA-N 481.755 4.550 30 1 JJEF CC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3[C@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)cc1 962901829 UAVDEMQHPNPKGN-CUNXSJBXSA-N 490.918 4.630 30 1 JJEF CC[C@H](C=O)[C@@H]1C(=O)C=C2[C@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(C)=O)[C@H](OC)[C@H]2C(C)(C)C(=O)C=C[C@@]21C 2356748149 YNXQXJIXLIRWJC-RFSVWHHFSA-N 484.633 4.507 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@]4(C)CCC[C@@](C)(C=O)[C@H]4CC[C@]23C)[C@H]2C[C@@H]3OC(=O)C[C@]31O2 2356802788 WKOYDKAXKWBHGD-NOOIQLRRSA-N 472.622 4.619 30 1 JJEF C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1OC)CC2=O 14711656 XOPDZJVJVVORSL-NPMXOYFQSA-N 456.535 4.804 30 1 JJEF biogenic CC(C)(C)c1ccc(CN(O)/C(S)=N\Cc2ccc(NS(C)(=O)=O)cc2Cl)cc1 28465009 NSYIRHNOLXPDTQ-UHFFFAOYSA-N 456.033 4.686 30 1 JJEF CC(Cl)(Cl)[C@@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1 28866286 ZHQVGMHYYBSAEE-HNNXBMFYSA-N 493.704 4.542 30 1 JJEF C=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3coc4c3C(=O)CCC4)cc2s1 33445033 OZGZVNGPXRIXRH-UHFFFAOYSA-N 471.560 4.665 30 1 JJEF CCCCCCCCCCS(=O)(=O)N[C@@H](CCCCCC)CO[P@@](=O)(O)OCCO 43323022 ZLUMQIJOEAYEOS-FQEVSTJZSA-N 473.613 4.511 30 1 JJEF Cc1ccc2c(c1C)N(S(=O)(=O)C1=N[C@H](C(C)(C)C)C=[S+]1)Cc1ccc(C(F)(F)F)nc1N2 95576873 JJIIBXATOPZYHM-KRWDZBQOSA-N 497.588 4.780 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2ccc(C3CC3)n2)cc1 95581713 OMHDJTMIEARRLX-UHFFFAOYSA-N 463.544 4.671 30 1 JJEF COc1cc(CCC(=O)C2=C(CCc3ccc(O)cc3)NC(=O)N[C@@H]2c2ccccc2)ccc1O 96269902 NYUZMWZMBQOSOK-HHHXNRCGSA-N 472.541 4.549 30 1 JJEF C#Cc1cccc(Nc2nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2C(C)C)c1 198985071 UHUCLHAHTSRPSQ-UHFFFAOYSA-N 466.593 4.628 30 1 JJEF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)C=CC(=O)[C@](C)(CO)[C@H]2CC4)O1 257389226 BQWYLPVWSPZWPN-BAQQSDMOSA-N 468.634 4.759 30 1 JJEF endogenous,in-man Cc1cc(C#N)cc(C)c1Oc1nc(=NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)[nH]c2c1CCC2 1857543943 UAOAMZZODATHPE-UHFFFAOYSA-N 498.587 4.653 30 1 JJEF Cc1nc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)cs1 1857563352 VEMQXARBPOGVDR-UHFFFAOYSA-N 454.502 4.902 30 1 JJEF C=C(C(=O)OCCOC(=O)C(=C)[C@H](O)c1ccc2ccccc2c1)[C@@H](O)c1ccc2ccccc2c1 1857577510 RBMNYMDZRUQGSW-HNRBIFIRSA-N 482.532 4.959 30 1 JJEF CC[C@@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@]2(C)[C@H](C=C[C@@H]4[C@H](O)[C@H](C)[C@H](O)C[C@@H]42)CC=CC[C@]3(C)C=C1C 2356715607 MCSZVZLKJMFYRS-DVGJOUQBSA-N 496.644 4.582 30 1 JJEF C[C@@H]1CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@@H]6C(C)(C)[C@H](O)[C@H](O)C[C@]6(C)[C@@H]5[C@@H]5O[C@@H]5[C@@]4(OC2=O)[C@H]3[C@@H]1C 2356771529 ZRTLVHNGPKTLOE-DZGGFJCVSA-N 486.693 4.722 30 1 JJEF C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(c3cccc(C#N)c3)C=C2C1=O 13817348 JITOWMFOZSRSIT-MHZLTWQESA-N 470.550 4.935 30 1 JJEF Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C2CCCC2)C2=C1C(=O)CC(C)(C)C2 40949617 LZKNKGJVMIBSLT-VWLOTQADSA-N 487.522 4.702 30 1 JJEF CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C(=O)OCC)s2)cc1 66075268 DQRJFBUXNGDEFT-UHFFFAOYSA-N 482.628 4.595 30 1 JJEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@H](C(=O)O)c1ccccc1 169704786 FGAILVSMBCIROS-SANMLTNESA-N 464.481 4.873 30 1 JJEF N#Cc1c(CN2CCCC2)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n2ccccc12 587589429 VPNDOUKYOJIYHT-CUBQBAPOSA-N 465.509 4.815 30 1 JJEF COc1cccc2c3c(cnc12)CCN[C@]3(c1ccc(C#N)cc1)c1ccccc1CN1CCC1 963054681 JAOCISSOHGBJIW-SSEXGKCCSA-N 460.581 4.758 30 1 JJEF N#CC[C@]1(c2cccc(OCC(F)F)c2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963187685 SMXUXAJVHCKHGJ-FOIQADDNSA-N 474.813 4.759 30 1 JJEF Cc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)ccc1B1OC(C)(C)C(C)(C)O1 963191176 YQUOTUNLXUUVBA-FXAWDEMLSA-N 495.734 4.655 30 1 JJEF COc1ccnc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1 1857568542 ZJKUEMVHIRLIDV-UHFFFAOYSA-N 464.472 4.540 30 1 JJEF N#Cc1c(C(F)(F)F)cc(NS(=O)(=O)c2ccccn2)n2c1nc1cc(Cl)c(Cl)cc12 1857604927 NYHMSYYYHUOTCR-UHFFFAOYSA-N 486.262 4.881 30 1 JJEF CCCC=CC=C(C)C[C@H](C)C=C(C)C=CC[C@H](C)C(=O)C(=O)C1=C(N)O[C@H]2CC(=O)O[C@@H]12 2356785593 AKERCCHRCDKULH-HJJDGDTKSA-N 455.595 4.867 30 1 JJEF COc1cc(COc2ccc(C#N)c(O[C@@H](C(=O)O)c3ccccc3C)c2)cc(OC)c1OC 13558044 ISFQGZBEYXXUNF-XMMPIXPASA-N 463.486 4.676 30 1 JJEF Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2noc(C)c2Cl)c(C)c1CC#N 13801686 FBGBBRHEZOFDIS-UHFFFAOYSA-N 478.983 4.742 30 1 JJEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)c4ccc5c(c4=C(C)C[C@@]3(C)[C@@H]2C1)=CC(=O)C(O)=C5C 34074305 FMPJNBPZCVETGY-HVZOYMJXSA-N 462.630 4.957 30 1 JJEF biogenic C[C@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1cccc(C#N)c1 36330405 QRBLNORQTYKILD-NDEPHWFRSA-N 463.541 4.678 30 1 JJEF C[C@@](Cc1ccccc1)(CN1CCCC1)NC(=O)c1cnc(C#N)nc1NCC1CCC2(CC1)CC2 40848121 HTAQILYWQZTREH-MUUNZHRXSA-N 486.664 4.558 30 1 JJEF Cc1nc2ccc(/C=C/C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)cc2[nH]1 45193641 HPYBNWLYXCWDPG-IZZDOVSWSA-N 481.644 4.922 30 1 JJEF N#Cc1ccc(Cn2cncc2CN(CCc2ccccc2)[C@@H]2CCN(Cc3ccccc3)C2=O)cc1 72173342 NGWHQWBIMKMHDC-SSEXGKCCSA-N 489.623 4.649 30 1 JJEF COc1ccc(NC(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(C#CCC(C)C)cc2)[C@@H]3CO)cc1 95875536 KWABQMVVYZLQHG-PKTNWEFCSA-N 475.633 4.549 30 1 JJEF CCCCc1ccc(-c2cn([C@@H]3COC4=C(Br)C(=O)C(=O)c5cccc3c54)nn2)cc1 96934556 MHLUJALRZWQNTR-LJQANCHMSA-N 478.346 4.736 30 1 JJEF C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)CC[C@@H](C)[C@@]3(Cc4c(nc5cccc6c5c4CC6)[C@@H]23)[C@@H](C)[C@@H]1O 587214441 QBVNGRXOFANZAX-WZKXCISQSA-N 489.656 4.893 30 1 JJEF N#Cc1cccnc1NCc1cccc(-c2nc3cccc(I)c3[nH]2)c1 587230910 OMVVDDYFRKQICJ-UHFFFAOYSA-N 451.271 4.713 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(Br)c1Br 587887432 NDSDQHWKAZRBRB-UHFFFAOYSA-N 476.983 4.624 30 1 JJEF COc1cc(/C=C/C(=O)c2cccc(NC(=O)c3cc(-c4ccncc4)[nH]n3)c2)cc(OC)c1OC 1772605149 KOYFRQKAPVNAKD-BQYQJAHWSA-N 484.512 4.646 30 1 JJEF Cc1cccc(C[C@@]2(C)CC(S(=O)(=O)c3ccc(F)cc3)=C(c3ccc(C(N)=NO)cc3)O2)c1 1857763167 CTDNBOQRIWHZKR-SANMLTNESA-N 480.561 4.793 30 1 JJEF C=CC[C@@H]1C=C[C@@H](Oc2ccc(OC)cc2)[C@@H](COC(=O)c2ccc(Br)cc2)O1 8019327 PZKQQMDZZPWIHO-CEMLEFRQSA-N 459.336 4.962 30 1 JJEF COc1ccc(CN2C[C@@]3(CCC[C@](CC#N)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1 95583926 ZSBMWFGWPSAHSJ-SXOMAYOGSA-N 469.545 4.782 30 1 JJEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2 104008939 SWHDBPOPDGBISQ-IILDOEQHSA-N 467.543 4.868 30 1 JJEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccc(-n2cccn2)nc1 169704798 JJPKTACGRSGZJZ-UHFFFAOYSA-N 487.523 4.828 30 1 JJEF Cc1cc(C#Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)ccc1[N+](=O)[O-] 587262160 PAKKWVQRHXAMQI-UHFFFAOYSA-N 466.906 4.634 30 1 JJEF CC1=C(SCCO)C(=O)c2ccccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587842364 FGDPBIDLQIVLQI-VERVWZFWSA-N 462.384 4.562 30 1 JJEF CC(C)(C)OC(=O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc21 587887945 FWUQBSCTMQUCAK-UHFFFAOYSA-N 458.345 4.837 30 1 JJEF Cc1cc(I)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895453 QNHBEQABSLWTTF-UHFFFAOYSA-N 458.126 4.617 30 1 JJEF O=C1/C(=N\N=C\c2coc3ccccc3c2=O)c2ccccc2N1Cc1ccc(Br)cc1 1857537347 JZLAMMOBOLDFIG-YAMSDLRVSA-N 486.325 4.926 30 1 JJEF N#Cc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](N2C[C@@H]4CC[C@H](C2)N4C(=O)C2CCCC2)CC3)c1 1857572598 KYGDDUXGUSBEGS-WEWMWRJBSA-N 468.601 4.663 30 1 JJEF C=C(C)C(=O)[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](CC[C@H](O)C5(C)C)[C@@]4(C)C(=O)C[C@@]23C)O1 2356528349 XUMSZWVXRFLQPC-COOQVCAKSA-N 484.677 4.795 30 1 JJEF C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3cccc(C(F)(F)F)c3Cl)cc2)s[nH]c1=O 34802698 HIXSTXVWHMDJCP-JTQLQIEISA-N 486.903 4.731 30 1 JJEF Cc1cc(S(N)(=O)=O)c(S/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1Cl 38807646 QFJGKFOVRSXICQ-GFMRDNFCSA-N 476.967 4.770 30 1 JJEF C/C(=N\NC(=S)c1ccc(C(=O)O)cc1)[C@H]1C(=O)N(c2ccc(C)cc2)c2ccc(F)cc21 169724098 ZABWFTLTJRQBMZ-TVYAFPLLSA-N 461.518 4.935 30 1 JJEF N#Cc1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2c1 587087981 HNLGOESCLRRWCY-CBKSTNSXSA-N 454.361 4.836 30 1 JJEF N#CC[C@]1(c2ccccc2I)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573144 YANWRWYJTDXLIC-DENIHFKCSA-N 483.261 4.768 30 1 JJEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c(Cl)ccnc12 587886793 QDWQTZQBUHJMQV-UHFFFAOYSA-N 461.732 4.692 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@]21C 685935421 YJXDGWUNRYLINJ-FSFFVWEYSA-N 482.573 4.561 30 1 JJEF biogenic,in-vitro CCCN1[C@@H](C)Cc2ccccc2[C@]1(C(=O)N(C)C)c1cccn1-c1cccc(Cl)c1C#N 963232491 OAFWBRUPYWGBDM-UZTOHYMASA-N 461.009 4.991 30 1 JJEF COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1ccc(C)cc1 1772603734 MXGDLDYWZQDHNX-XYOKQWHBSA-N 491.540 4.943 30 1 JJEF O=C(CCCCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2)NO 1857627930 XJAUGLYTAPCOLT-UHFFFAOYSA-N 490.560 4.545 30 1 JJEF C=C1[C@@]2(C)CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@H]12 2356612174 WEPYJXOMBJYAIB-ASLPNSELSA-N 470.562 4.562 30 1 JJEF COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)ccc1O 40873445 ZZVGKJMENXOBTI-VZUCSPMQSA-N 493.459 4.996 30 1 JJEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 73223182 FYEWGVKGJUTVRL-SDNWHVSQSA-N 465.487 4.514 30 1 JJEF CC#Cc1ccnc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1 95573636 GTAHYWCJADHESY-PMERELPUSA-N 476.555 4.760 30 1 JJEF COCCNc1nc2ccc(C#N)cc2nc1N1CCC([C@H](F)c2ccc(F)cc2F)CC1 144232725 PUVHWXJPEVRETB-QFIPXVFZSA-N 455.484 4.765 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(I)c1 587895020 KKPBPZJEAODINZ-UHFFFAOYSA-N 478.544 4.962 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(I)c1 587895808 WPCGBKXGEDPFTR-UHFFFAOYSA-N 458.126 4.503 30 1 JJEF Cc1cccc2cc([C@H]3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)c(Cl)nc12 653721913 FJAHAGGTKKUBIM-QHCPKHFHSA-N 471.944 4.876 30 1 JJEF CN[C@H](C)C(=O)Nc1cc(-c2cnc3cccc(C)n23)cc(C#Cc2ccc3c(C)nccc3c2)n1 1772644482 AIQXARIAIKEUED-HXUWFJFHSA-N 474.568 4.508 30 1 JJEF N#Cc1cc(-c2ccoc2)c2ccc(COc3cc(F)cc([C@@]4(O)C[C@@H]5CO[C@@H](C4)O5)c3)cc2n1 100771024 GZOVJNIKHQXVIU-GDKKVTFASA-N 472.472 4.807 30 1 JJEF CC(=O)/C(=N/Nc1ccc2c(=O)cc(-c3ccccc3)oc2c1)N1CCN(c2ccccc2)CC1 103005405 UBWCSZYCQRUWIR-HYOGKJQXSA-N 466.541 4.597 30 1 JJEF C[C@H]1CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)C[C@@H](C)N1 169342021 IPMLLZQULPEWDG-MCPYQZEQSA-N 461.953 4.720 30 1 JJEF CC(C)[C@H]1[C@@H](C)[C@H]1C[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]3CC[C@@]21C 255263365 RSZFVFRVXKODEL-LHYMXLMTSA-N 458.683 4.852 30 1 JJEF CCOc1ccc(-c2cc(OCC)ncc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887276 INXVFHCGVOMJOQ-UHFFFAOYSA-N 484.383 4.958 30 1 JJEF 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30 1 JJEF C[C@]1(O)C[C@H](OC(=O)C=Cc2ccccc2)[C@]2(C)[C@H](CCC[C@@]23CO3)[C@]1(C)CCC1=CC(=O)OC1 2356329206 XUCHSKQSPPPTKL-SCAQRNGQSA-N 480.601 4.611 30 1 JJEF C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC)[C@]23C(=CC(=O)C[C@@H]21)[C@H](OC(=O)CCC)O[C@H]3OC(C)=O 2356388504 IBCAWXJQHQPFKN-QEVVFDOYSA-N 474.594 4.661 30 1 JJEF CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 28641225 JPKSISIJPSXDLA-UHFFFAOYSA-N 480.637 4.887 30 1 JJEF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(C)c(C)c1 29127499 LWSFEDUHACKAQN-BEXYWKQTSA-N 493.563 4.837 30 1 JJEF CCCCCCCOC(=O)CC[C@H](NC(=O)c1nccc(OC)c1O)C(=O)OCCCCCCC 43524312 HMBFYEZHTBXLSC-FQEVSTJZSA-N 494.629 4.702 30 1 JJEF C=CCCCc1cc(O)c(C(=O)CCCCCCC(=O)Nc2c3sscc-3[nH]c2=O)c(=O)o1 95582556 ZCUZAEDHPHUKPZ-UHFFFAOYSA-N 490.603 4.932 30 1 JJEF COc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1 150151992 ARQVVBHCTFKWTH-UHFFFAOYSA-N 455.562 4.948 30 1 JJEF C[C@H](C#N)Oc1cc(F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12 225130618 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457.553 4.927 30 1 JJEF CCCCC/C=C\C[C@@]1(O)C=C(I)C(=O)/C1=C/C=C/CCCC(=O)OC 101514721 WBVIHDHLOOPYQN-WSLYZSCVSA-N 472.363 4.972 30 1 JJEF COc1cc(-c2ccc3[nH]cc(C#N)c(=N[C@H]4CC[C@H](N(C)C)CC4)c3c2)cc(Cl)c1O 473210251 ZXEKJPFIYUSIAG-WGSAOQKQSA-N 450.970 4.848 30 1 JJEF CCOC(=O)C1CCN(c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2C#N)CC1 587512485 DMKBKKYXCOBSIN-AREMUKBSSA-N 458.558 4.923 30 1 JJEF COc1cc2c(cc1OC)[C@@]1(CCCCc3ccc(B4OC(C)(C)C(C)(C)O4)cc31)N(C)[C@@H](C)C2 962633415 TWHDJRNDAYIFBA-SLQAJWMNSA-N 477.454 4.849 30 1 JJEF COc1ccc([C@]2(C[C@@H](C)C#N)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962921518 BWLRVGZTEYWIJU-ISCRSJHHSA-N 458.514 4.585 30 1 JJEF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)(F)F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963194509 NAQPTGBFFDBNTB-UPVQGACJSA-N 452.480 4.882 30 1 JJEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CCCC#N)c1ccc(I)cc1 963611887 RAOUMPXATKRUCA-NYHFZMIOSA-N 476.358 4.780 30 1 JJEF CCCCCCCCC=CCCCC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)NC(C)=O 2356333936 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COc1c(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1F 587891594 BIILPJXTIKANEU-UHFFFAOYSA-N 463.105 4.753 30 1 JJEF COC(=O)c1cccc(NC(=O)C[C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963182877 AFUJVJBIDCSZPU-LBNVMWSVSA-N 453.542 4.840 30 1 JJEF C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(C(F)F)c(-c2cc(Cl)ccc2C#N)cc1=O 1772623389 SDGTVFLLMIACAE-LBPRGKRZSA-N 471.847 4.876 30 1 JJEF C[C@H](NC(=O)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1)c1ccc(C(=O)NO)cc1 1857615472 MIMRQUUGDOYHSE-LBPRGKRZSA-N 468.604 4.633 30 1 JJEF CCCCCCCCCCO[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@@H]3C)C1(C)C 2356540533 AXDIYVFJMQKUET-JAKSTXMHSA-N 488.709 4.980 30 1 JJEF CC(C=C[C@@H]1[C@H](C(C)(C)O)CC[C@]1(C)O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@]2(C)CC[C@@H](O)[C@@]1(C)CO 2356853811 RJIOCOFOXOAOGO-PDENYDRDSA-N 488.709 4.572 30 1 JJEF COc1ccccc1/N=C(\O)CSc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1 6296920 VJMGBPSJDZJWKX-UHFFFAOYSA-N 467.572 4.971 30 1 JJEF CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ncc(-c2ccccc2)[nH]1 40394734 OYPJEYZKKZABKM-QFIPXVFZSA-N 450.564 4.507 30 1 JJEF CC(C)=CCc1c(O)cc2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@@]14O2 73295608 XUYFKRZDNDQABJ-DLPQTZSGSA-N 464.558 4.970 30 1 JJEF 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](OC(=O)[C@H](C)CC)C1 238744672 OQZKLRWWSFIKGA-UYVQBUFYSA-N 464.599 4.537 30 1 JJEF COC1=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587421375 PUNJMESLRBACQT-SPLOXXLWSA-N 499.363 4.772 30 1 JJEF COc1ccc([C@@]2([C@@H](F)C#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1 961782395 XZLXNDRZJVZNSJ-NVQXNPDNSA-N 451.542 4.952 30 1 JJEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CCN(c4ccc(F)cc4)CC3)cc1)C2 1772579745 GCCJENNIBYDMMU-RCCKNPSSSA-N 458.533 4.992 30 1 JJEF C=CC[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C(=N)N)c2)cc1 13474315 DWHJINUSNMWELD-UHFFFAOYSA-O 484.599 4.796 30 1 JJEF CCO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3 29041279 RQJXNGZLPCZKFS-WCMJOSRZSA-N 469.589 4.954 30 1 JJEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1ccccc1I 103202992 WQWKKONSXCGDFN-AHTDXJNFSA-N 480.342 4.761 30 1 JJEF COc1ccc(-c2csc(N/N=C/c3cccc(OCCn4c([N+](=O)[O-])cnc4C)c3)n2)cc1 299837725 PHZDQYMYRDNHHE-DHRITJCHSA-N 478.534 4.757 30 1 JJEF Fc1cnc(Br)c2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c12 587090945 CTPTXXXRTOOZHP-UHFFFAOYSA-N 459.119 4.881 30 1 JJEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(Br)cc3)cc1)C2 1772594030 CPAJOYHAWZUZKW-YBFXNURJSA-N 451.340 4.625 30 1 JJEF Cc1cn([C@@]23CC(F)(F)[C@H](C)[C@H](/C=C/c4ccc(-c5ccccc5C#N)cn4)[C@@H]2[C@@H](C)OC3=O)nn1 1772603962 NJZHCIQBPPXXBZ-UCWKQHQISA-N 489.526 4.782 30 1 JJEF COc1cn([C@H](C(=O)Nc2ccc(C(=O)O)cc2)C(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N 1772630441 SGNRWMZAJNVPLX-QHCPKHFHSA-N 479.920 4.583 30 1 JJEF COc1ccc(-c2[nH]c(=NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1OC 1857653904 XQIJDFSGGXRQEX-UHFFFAOYSA-N 468.513 4.553 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@]3(O)c3ccoc3)[C@]12C 2356741168 QXKHBVSTPRHRQV-BVPPPECYSA-N 466.574 4.522 30 1 JJEF COc1ccc(CNc2c(C(=O)NCc3ccccn3)cnc3ccc(C#N)cc23)cc1Cl 29346509 XGMFSLYIURCYRK-UHFFFAOYSA-N 457.921 4.706 30 1 JJEF C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c(=O)cc(-c3ccc(O)cc3O)oc12 33832173 XHKJFVBDJVBISC-OAHLLOKOSA-N 454.519 4.871 30 1 JJEF biogenic,in-vitro C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 82051592 BHHPFKIBWAGHLZ-HTDZEYJHSA-N 479.448 4.642 30 1 JJEF N#Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@H]34)cc2)c1 95873525 XRJSHLDXEUGHSI-JCYYIGJDSA-N 484.575 4.821 30 1 JJEF C=CCN1[C@H]2CC[C@H]1CN([C@@H](c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)CC2 117712768 PVUAPWNVLXKZKG-NSVAZKTRSA-N 461.650 4.991 30 1 JJEF 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](CC(=O)OC)[C@]12C 238741244 YNMYHRYTRCKSMI-PCLUCGJQSA-N 470.562 4.562 30 1 JJEF N#Cc1cc(F)ccc1N1CCC(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)CC1 473156200 SWQMIKGYUHDHFU-UHFFFAOYSA-N 452.511 4.527 30 1 JJEF CC(C)(C)OC(=O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(Cl)ncnc21 587887882 CXNGAJJMEMFJHB-UHFFFAOYSA-N 493.778 4.885 30 1 JJEF CC(C)n1c(C(=O)O)cc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890000 JWDOJFLSCQCYRO-UHFFFAOYSA-N 472.166 4.547 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Sc2cccc(C(=O)O)n2)c1 587897253 YJLVYRLDJPRJCN-UHFFFAOYSA-N 471.365 4.948 30 1 JJEF CC(=O)C1=C(CNc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)N(C)C(=O)N[C@H]1c1ccccc1 653738095 KCWOMFVHNHHNDU-HWGVJAQFSA-N 481.552 4.940 30 1 JJEF N#Cc1ccc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1Br 963171673 JZAZJUUYEDUDTN-CZUORRHYSA-N 459.649 4.681 30 1 JJEF COc1cc2oc(-c3cccc(NC(=O)c4ccc(C#N)cc4)c3)cc(=O)c2c(OC)c1OC 1857541010 PBNQDBHOSVXJJT-UHFFFAOYSA-N 456.454 4.610 30 1 JJEF CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCCCC(=O)NO)ccc32)c(O)cc1O 1857651290 QNTUMPLRWDMGID-UHFFFAOYSA-N 497.592 4.599 30 1 JJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3[C@H](O)[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C(=O)O 2356565896 OVRATKCWDGNQGC-LFTURUNCSA-N 458.639 4.722 30 1 JJEF CC(=O)O[C@@H]1C(C)=CC[C@@H]2[C@H](C=C(C)C(=O)[C@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@H]13)C2(C)C 2356636970 CAVBUGMAOTUZCY-ZBPRKDHMSA-N 480.601 4.668 30 1 JJEF CC(C)CN1C[C@@H](c2ccc(C#N)cc2)[C@]2(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N2C 37858958 UNSPTWPYUISLGN-XUZZJYLKSA-N 471.388 4.758 30 1 JJEF CN1C(=O)[C@]2(C3=C(CCCC3=O)N(c3cc(Cl)cc(Cl)c3)C(=N)[C@@H]2C#N)c2ccccc21 169693063 WQSGSGPRTDUPLB-BXKMTCNYSA-N 465.340 4.852 30 1 JJEF COc1cc(Br)cc(C=O)c1OCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586980038 NOPHASUPCLDVMZ-UHFFFAOYSA-N 454.202 4.616 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCc3ccccc3C2)nc1 587887544 RDQWUZJKAHBLMK-UHFFFAOYSA-N 450.369 4.662 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc2oc(=O)c(-c3ccc(OCC(=O)O)cc3)cc2c1 587908674 GGDCIPSVRNYNSE-UHFFFAOYSA-N 460.869 4.985 30 1 JJEF C=C(C)C(=O)NCC#Cc1ccc(OCc2nnc(S[C@H]3C=CCCC3)n2-c2cccnc2)cc1C 621478438 SPHPFTOTWDHBDS-VWLOTQADSA-N 499.640 4.794 30 1 JJEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCCN3CCCC[C@H]3C)cc2)nc1C 1857546079 BAGHJDRXAMFVPT-POCIFRJJSA-N 456.660 4.749 30 1 JJEF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4ccc(F)cc4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356318168 WOZWFUDKDLKXFE-VJYWDLTNSA-N 454.611 4.730 30 1 JJEF C#CC(=O)C=CCCCCCCC#CC(=O)C=CC(=O)C#CCCCCCCC=CC(=O)C#C 2356456713 NZFLMHMUBLILOG-UHFFFAOYSA-N 456.582 4.886 30 1 JJEF CC[C@@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@]2(C)[C@H](C=C[C@@H]4[C@H](O)[C@H](C)[C@H](O)C[C@H]42)CC=CC[C@@]3(C)C=C1C 2356715609 MCSZVZLKJMFYRS-UXVGSZHDSA-N 496.644 4.582 30 1 JJEF Cn1cncc1[C@H](OCc1c(-c2cccc(Cl)c2F)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 13587376 MILFHOSIWZCDMY-RUZDIDTESA-N 487.922 4.628 30 1 JJEF CCCCCCCCCCCCn1nnnc1CS(=O)(=O)Nc1c(OC)cc(OC)cc1OC 36349883 RYOVWPOILRDUBR-UHFFFAOYSA-N 497.662 4.562 30 1 JJEF CCCCCCCC/C=C\CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O 49872179 XWEOAXMZNJVODZ-DZPPFCDLSA-N 483.646 4.785 30 1 JJEF Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1cccc(C)c1F 84726504 QYXSKGXENMTNLF-UHFFFAOYSA-N 493.560 4.598 30 1 JJEF Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\c2ccc(Cl)cc2)cc1 96907808 LWGQAEQNXSGBEI-WGARJPEWSA-N 450.951 4.899 30 1 JJEF C=CCN1C(=O)S[C@H](Cc2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)C1=O 587040079 ZLTUXJZGVZGZPO-MRXNPFEDSA-N 474.464 4.627 30 1 JJEF Cc1nc(SCC(=O)O)c(C#N)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369176 DLSHRHJDTCCFRN-RCZVLFRGSA-N 478.501 4.557 30 1 JJEF CCCc1c(O)ccc2c1O[C@](c1ccc(OCC=O)cc1)(c1cncc(Br)c1)CC2=O 587459888 QKRMTWPLBOLMNT-RUZDIDTESA-N 496.357 4.989 30 1 JJEF CCOC(=O)[C@]1([C@H](C#N)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543619 CIACWPHBLBNWOP-IOZGHAEBSA-N 463.873 4.616 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1 587884581 NTZTUBZZIQDJCJ-UHFFFAOYSA-N 481.335 4.654 30 1 JJEF C=CCNc1nc(C)c([C@]2(C)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)s1 963142794 LZHDJDFSHKSVEI-SANMLTNESA-N 478.618 4.611 30 1 JJEF COc1ccc(-c2[nH]c(=NCc3cccc(/C=C/C(=O)NO)c3)cc3c2[nH]c2ccccc23)cc1 1857560600 XXDREUVVBLKORH-NTEUORMPSA-N 464.525 4.944 30 1 JJEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)/C=C/c4ccc(OCC)cc4)C[C@@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1857754962 MPVNXUHCAWZFMU-ZDQUSKDOSA-N 480.557 4.560 30 1 JJEF CC#C[C@H](CC(=O)O)c1ccc(OCc2cccc(CN3CC[C@H]4N=C(C5CC5)O[C@H]4C3)c2)cc1 1911571203 WPKLBSCLHAHZLO-IEUSDUHPSA-N 472.585 4.629 30 1 JJEF COc1ccc(C(=O)Sc2ccccc2C(=O)Nc2ccc(S(=O)(=O)/N=C(/C)O)cc2)cc1 1653998 LNCCELYKXWHZHF-UHFFFAOYSA-N 484.555 4.545 30 1 JJEF O=C1C[C@@H]2CC(=O)c3c(O)cccc3[C@@]23C(=C2C=CC(=O)c4c(O)ccc3c42)c2cccc(O)c21 59182978 JPASHCUBVCPLBJ-MUWSIPGASA-N 462.457 4.555 30 1 JJEF biogenic CC(=O)N1CCN(C(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1 98065346 LCNJPGQTVUJHBZ-UHFFFAOYSA-N 488.636 4.526 30 1 JJEF COc1cccc(/C(C)=N/Nc2ncc(Cl)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)c1 653794404 KJTHEJMALNOVDU-ANVJKPAOSA-N 493.999 4.775 30 1 JJEF Cc1c(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n2c1NCCN1CC[C@H](O)C1 1772625952 GXAXZNGISYYUHT-IBGZPJMESA-N 479.506 4.832 30 1 JJEF CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC[C@]3(C)C4=CC(=O)[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C[C@H]1O 1857647747 TTZNBGLLFFYKLH-ODGYCYPTSA-N 486.693 4.877 30 1 JJEF CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@@H]2C3=C(CC[C@@H]2CO)[C](N)NC=C3)c1 2356868000 HELPJLLQAIUSMO-HRFSGMKKSA-N 497.656 4.570 30 1 JJEF N/C(=N/S(=O)(=O)c1ccc(-c2ncccc2C(F)(F)F)s1)Nc1ccc(Cl)cc1 6013573 GWXTUZOGIBRIFK-UHFFFAOYSA-N 460.890 4.598 30 1 JJEF N#Cc1ccc(C(=O)c2c(O)n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1 40791310 KYVXWCIXESEBHH-UHFFFAOYSA-N 450.281 4.743 30 1 JJEF Cn1cncc1[C@](O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3cccc(C#N)c3)c2o1 40900918 NYEPLLLECMESPU-HHHXNRCGSA-N 475.464 4.769 30 1 JJEF COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)NC(=O)N[C@@H]2c2ccccc2)ccc1O 84616656 WLPPNHGMOSPRES-QABCQESDSA-N 498.535 4.719 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1cccc(CCO)c1 95581691 GJVNRGANHDTGDZ-UHFFFAOYSA-N 495.557 4.949 30 1 JJEF CCOC(=O)C1=C(c2ccc3c(c2)OCO3)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-] 101141156 RLCGQWZKSYOBHP-SJCQXOIGSA-N 485.536 4.735 30 1 JJEF N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c4ncc(F)cc34)c2=O)c1 103265111 ZJSHHANHLQOORU-UHFFFAOYSA-N 463.778 4.643 30 1 JJEF C#CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1I 587570252 NWLLILZZRFPCTK-REWPJTCUSA-N 498.272 4.712 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccccc2I)N1 587738213 LKJBEOGPCDJXFK-BBATYDOGSA-N 485.138 4.884 30 1 JJEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 34208696 VAPIOEVNHJBIKG-FNMGNDPVSA-N 454.607 4.525 30 1 JJEF CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)C=C(O)C(=O)C(C)(C)[C@@H]1C[C@@H]3O 96086194 UHUNEDUYMMOJKF-MGCRBRERSA-N 486.693 4.809 30 1 JJEF in-vitro CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3cc[nH]c3)cc2)[C@H]1c1ccccc1OCCO 96176512 ZIELUYNQPOSPPU-QHCPKHFHSA-N 460.530 4.568 30 1 JJEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 104071461 KHADZPVNUGAKRO-KOXKPCSVSA-N 450.329 4.925 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C2CCN(C(=O)C(F)(F)F)CC2)(C(F)(F)F)N1 587709244 JQCNBSGITXPKFB-ABKXIKBNSA-N 491.245 4.681 30 1 JJEF N#Cc1cccc(-c2nc3cc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cnc3[nH]2)c1 587888058 FMMVZPJQXLRBND-UHFFFAOYSA-N 460.324 4.514 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc2c1CCCC2=O 587889114 VXXACJDHRPXPDJ-UHFFFAOYSA-N 465.174 4.985 30 1 JJEF COc1ccc2c(c1OC)[C@@](C)(CC1(C#N)CCN(C(=O)OC(C)(C)C)CC1)N(C)[C@H](C)C2 962565719 AVDLDMOZYRDPJO-IQGLISFBSA-N 457.615 4.726 30 1 JJEF CC1=C(CC(=O)c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc2[C@@]12NCCc1c2c(C(C)C)nn1C 962918093 MVLQQTJEMZOPFB-NDEPHWFRSA-N 484.556 4.627 30 1 JJEF COc1ccc(-c2[nH]c(=NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1OC 1857575266 WHXZHYQEHLATGG-SDNWHVSQSA-N 494.551 4.953 30 1 JJEF C=C(C)[C@H](C=CC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O 2356541857 OUUMDNLSQJEMRV-CMJOXMDJSA-N 454.519 4.580 30 1 JJEF COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1ccccc1Br 45255674 LECUQTVUYWNNBS-UHFFFAOYSA-N 499.361 4.727 30 1 JJEF CO[C@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN/C(=N\c1ccc([N+](=O)[O-])cc1)S2 96938412 IAOUXZZAAYJJTL-GCJKJVERSA-N 456.524 4.542 30 1 JJEF CC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)NO)cc2[C@H](Nc2ccccc2)C[C@@H]1C 169324319 SUNGCKMWYWAHPK-FDDCHVKYSA-N 466.582 4.769 30 1 JJEF C=C1C2=CC[C@@H](c3ccoc3)[C@]2(C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC 238766730 PAJYNYNKHIEEHT-VEPPZMBWSA-N 496.600 4.529 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cccc(C(F)(F)F)c1F 473197850 HIZIFCQGAVHOCS-UHFFFAOYSA-N 455.364 4.843 30 1 JJEF CC(=CC(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC(=O)[C@]12C 2356323304 AWDXEDPZZFRKNY-RUYJYONDSA-N 496.644 4.857 30 1 JJEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@@H]1O[C@]1(C)CC[C@@H]1[C@@H](C=C(C)C2=O)C1(C)C 2356527904 LDPYFVODKJALRT-KYFPHZPVSA-N 480.601 4.909 30 1 JJEF CCOC(=O)COc1ccc(C(=O)/C=C/c2cc(C(C)C)c3oc(=O)c(C(=O)OCC)cc3c2)cc1 96924071 AVPCUMPUSOGZJX-KPKJPENVSA-N 492.524 4.931 30 1 JJEF C=CCN1[C@H]2CC[C@H]1[C@H]1CC[C@H]2N1[C@H](c1ccc(C(=O)N2CCCC2)cc1)c1cccc(O)c1 117724543 KOIXOMAMBWYUPB-UZSVIBPSSA-N 457.618 4.583 30 1 JJEF C=C(C)[C@@H](C[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CCC=C(C)CC[C@H]12)OC(C)=O 253798662 YHVXAZWWUIIDJA-BMLQBVLXSA-N 460.567 4.928 30 1 JJEF N#Cc1cc(Br)c2[nH]c([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc2c1 586962768 ZDYHWGNKHSYKOO-BEVDRBHNSA-N 485.407 4.892 30 1 JJEF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C#N)cc(Br)c3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240307 SHVGQSJLFMPPNZ-SRMJIJMDSA-N 475.387 4.752 30 1 JJEF CC1=C(CC(=O)c2ccco2)[C@@]2(c3ccccc3C1=O)c1c(Cl)ccc3c1CCN2[C@@H]3C(=O)O 962571696 JFQBIBYZFUEUIY-IGKIAQTJSA-N 473.912 4.960 30 1 JJEF O=C1NC(=Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)S/C1=C/c1ccccc1[N+](=O)[O-] 1857766803 IBGUPDCHHXXDTK-CAOOACKPSA-N 467.576 4.806 30 1 JJEF C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)O[C@@]12C[C@H](O)[C@]1(C)C3=C(C(=O)C[C@]21C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 2356526661 FQVBBEDMAXTBIY-FXMHBTOBSA-N 498.660 4.913 30 1 JJEF 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CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@H]2c3ccnc(N)c3CC[C@@H]2CO)c1 85631641 WZAJMVHWZWIFTH-NFQMXDRXSA-N 496.648 4.886 30 1 JJEF biogenic,in-vitro CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(Sc2nc3cccnc3[nH]2)o1 118044480 OTYSGQZTYQYLDD-GOSISDBHSA-N 475.530 4.771 30 1 JJEF COC(=O)c1sc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1N 587897404 BKGQKUSMDOBCFF-UHFFFAOYSA-N 473.381 4.801 30 1 JJEF N#Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1Cl 963452908 ZZBYTSUESZRGHQ-UPVQGACJSA-N 455.901 4.934 30 1 JJEF O=C(/C=C/c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 1911573194 FXAOFJQCKXOULJ-HQSDWMNUSA-N 452.579 4.905 30 1 JJEF C=C(C)[C@H](C=CC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1OC)CC2=O 2356541861 OUUMDNLSQJEMRV-IQMFZBJNSA-N 454.519 4.580 30 1 JJEF Cc1ccc(-c2cc(-c3cccc(NC(=O)CCN)c3)c(C#N)c(NC(=O)c3cccs3)n2)c(O)c1 49802553 HYRQMHQVTRODKF-UHFFFAOYSA-N 497.580 4.902 30 1 JJEF CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)CC)n2Cc1cc(F)ccc1F 59149936 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4.551 30 1 JJEF N#CC[C@@]1(c2cccc(OCC(F)F)c2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963187687 SMXUXAJVHCKHGJ-QRWLVFNGSA-N 474.813 4.759 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@]12C 1772571834 GZPQICWQMUTNPV-GGPFZBFUSA-N 468.590 4.853 30 1 JJEF N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3ccc(F)cc3)c2=O)c1 1857554424 KLLYHVCRQSSYBB-UHFFFAOYSA-N 465.790 4.962 30 1 JJEF C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@@H](O)C(=C)C)ccc(O)c4c(=O)c3c2[C@H]1OC(C)=O 2356866951 VPPUNOXCKFHURD-AJKIVAFUSA-N 464.514 4.629 30 1 JJEF COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c(C)cc1Cl 13818547 FIWABDXXOFQUGQ-UHFFFAOYSA-N 476.968 4.502 30 1 JJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)N2C(C)C)C[C@@H](O)C[C@@H]1O 40556571 FJFWCDMEWCQQSI-XVRAZHFUSA-N 485.709 4.914 30 1 JJEF O=C(Nc1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95873489 BNRMNWOQADUHFD-AWCRTANDSA-N 465.597 4.543 30 1 JJEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]34C[C@](C)(C(=O)O3)[C@H](O)C[C@]4(C)CC[C@@]21C 104378639 PTBIPWZVPOYGSK-AOVBWLINSA-N 484.677 4.978 30 1 JJEF in-man CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4ccc(C#N)cc4)c3)sc2C1 199986456 UOHQIGUFXWZFIW-JOCHJYFZSA-N 486.601 4.624 30 1 JJEF C/C(N[C@H](CO)C(C)C)=C1\C(=O)CC(C)(C)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587745586 GCDYETPRILQJHR-IYSGFDKVSA-N 481.450 4.587 30 1 JJEF CCCCCCC#Cc1ccc(CO[C@H]2CN[C@H](C(=O)NCc3cc(C(C)(C)C)n[nH]3)C2)cc1 1857633188 CQYKIXSUUUYNKR-RPBOFIJWSA-N 464.654 4.593 30 1 JJEF C=C(C)C(=O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)c(OC)c1)O2 2356451910 WDXKDYZWEBNLSM-JOCHJYFZSA-N 452.503 4.933 30 1 JJEF CC[C@]1(c2cccc(Oc3cc([C@](C)(O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O 13523553 ZCCICPFBBPENMT-WUFINQPMSA-N 472.589 4.630 30 1 JJEF N#Cc1c(NC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2Cl)sc2c1CCC2 13588556 GSSXFSFSSKSNJE-UHFFFAOYSA-N 457.964 4.815 30 1 JJEF 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CC(C)C=CC(=O)[C@H](O)[C@@H]1[C@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@]1(C)[C@@H]3C[C@@H](O)C(=O)C(C)(C)C3=CC[C@]21C 2356708766 BNDFHGPYBVBZLJ-JSMVZHDKSA-N 484.677 4.699 30 1 JJEF CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)/N=C(\O)C2CC2)cc1 27869060 KRIXIBKMOZRKEW-UHFFFAOYSA-N 495.601 4.867 30 1 JJEF CCn1c2ccc(/C(C)=N/OCC(C)C)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 29041291 RWSJUXSATAVQQG-WCMJOSRZSA-N 469.589 4.954 30 1 JJEF CCCCc1[cH-]cc(CCc2ccc(O)c(OC[C@H](O)[C+]3C=C([C@H](C)CC[C@H](O)[C@H](C)O)C=N3)c2)[o+]1 85624352 VWZGJDRTZUJGPZ-ZWBBMHGCSA-O 498.640 4.553 30 1 JJEF biogenic,in-vitro CC(C)CC1(C=O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 217749248 WPVDYBAOQDDCPY-UHFFFAOYSA-N 479.602 4.503 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C(=O)NCc1ccccc1 587879704 FXSWZPJDUNVUIQ-UHFFFAOYSA-N 451.353 4.634 30 1 JJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1OCCN1CCOCC1 963190323 FRWYCTYCJYJNSM-XRKRLSELSA-N 453.586 4.610 30 1 JJEF CC(C)=C[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4C(=O)C=C5[C@H](CC[C@H](O)C5(C)C)[C@@]4(C)C(=O)C[C@]23C)O1 2356415424 KYAJJIYYRHRDHS-PDAHGARTSA-N 484.677 4.795 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCc1cccnc1 2356447436 RYPQXZVEPYOORM-WHCGHMKZSA-N 478.633 4.922 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2CC3=C(C)C(=O)O[C@@H]3C=C(C)CC[C@H](OC(=O)c3ccccc3)[C@]12C 2356494513 GAGKMCOQPVBDOW-ICAFLLAMSA-N 494.584 4.700 30 1 JJEF C=C1[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)[C@@H](O)C[C@@]21C 2356562599 XOUYZDRPADCJBZ-GNNOGDPVSA-N 472.666 4.705 30 1 JJEF CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CCC3)c(Cl)cc1Cl 13588560 STQYYYYZFGYGKN-UHFFFAOYSA-N 472.419 4.698 30 1 JJEF COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[C@H]3CCCC[C@@H]32)c1 95585228 NJBSBXHNSVJABI-LFAGZIFBSA-N 469.589 4.721 30 1 JJEF Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3OC(C)C)cc2)no1 96176664 NDKASIAOESFQGA-QFIPXVFZSA-N 461.518 4.957 30 1 JJEF COC(=O)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCc2cccc3ccccc23)cc1 143574075 XYCUMRCEIXIERA-AREMUKBSSA-N 492.531 4.842 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Cl)=C(Cl)C(=O)c1c(O)ccc(O)c12 587704895 KYMJOKBGZBWAHH-QOLSBQFWSA-N 473.125 4.663 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Nc1ccccc1)=CC(=O)c1ncccc12 587740216 DEJYCQLGEFENOX-BSEYFRJRSA-N 464.338 4.953 30 1 JJEF CCOC(=O)c1sc(-c2ccccn2)nc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897451 DKNUPULMNVDOIC-UHFFFAOYSA-N 488.396 4.593 30 1 JJEF COC(=O)c1ccc([C@]2(CC#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1 961774290 GGTIEIKEAVUAAF-HHHXNRCGSA-N 461.562 4.782 30 1 JJEF C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@@H]2[C@@H](O)c2ccc(OC(F)(F)F)cc2)C1 1772598787 CRNFCXJUGMKVOZ-PZCHFFQUSA-N 452.469 4.916 30 1 JJEF COc1cc(-c2cc(-c3ccc(F)cc3F)n3c(CN(C)C)cnc3c2C#N)cc(OC)c1OC 1772606424 FJVNIHIASFVCKM-UHFFFAOYSA-N 478.499 4.906 30 1 JJEF CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)[C@@H](C#N)Cc2ccccc2)cc1 13828019 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O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](CS)Cc1ccc(OCc2ccccc2)cc1 26383966 MNMFOQUVXBKPOB-GJZUVCINSA-N 488.609 4.648 30 1 JJEF N#Cc1ccc(Cn2cncc2CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)cc1 28951606 HAGCLWRUHYMUTM-UHFFFAOYSA-N 473.624 4.809 30 1 JJEF CCCCCCCOC(=O)N1C(=O)NC(C)=C(C(=O)OCC2CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 43274151 GGAPSJHYFLZPIE-NRFANRHFSA-N 473.526 4.995 30 1 JJEF C=C1CC[C@H]2[C@@](C)(C(=O)N3CCN(C(C)=O)CC3)CCC[C@]2(C)[C@H]1CC[C@H](C)CCOC(C)=O 84669071 NMKRKRMUCQBCJY-JXMVLEDXSA-N 474.686 4.826 30 1 JJEF C=C1[C@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3[C@](C(=O)O)(CC[C@@H](C)[C@@]3(C)O)CC[C@]21C 95919190 QRPFFPUQCMWINA-JIKAETDZSA-N 472.666 4.705 30 1 JJEF biogenic,in-vitro CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(C#N)c3nc-2c1O)C(=O)C(F)(F)F 100729499 SNUVFAAECMQWDW-OAQYLSRUSA-N 494.473 4.658 30 1 JJEF C[C@@]12C[C@H](OC1=O)[C@]1(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]1C2 104366821 NZAZEJAWWUVNNZ-KMKUDOEVSA-N 484.677 4.836 30 1 JJEF in-man N#Cc1nc(Cl)cc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587204699 RIEOOOBZBPEUNT-LJQANCHMSA-N 489.919 4.584 30 1 JJEF COC(=O)c1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c1 587877794 GOTUPRULEVWNRU-UHFFFAOYSA-N 469.162 4.561 30 1 JJEF COc1cccc2c3c(cnc12)CCN[C@@]31/C(=C/c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21 963058529 PMZINOSBXTVJBQ-RQLJPHHTSA-N 463.493 4.821 30 1 JJEF C[C@H]1CN([C@@H]2CCc3c(NC(=O)c4cccc(C#N)c4)cccc32)CCN1C(=O)C1CCCC1 1857543570 NPKUAZHOMWGDIF-AFMDSPMNSA-N 456.590 4.521 30 1 JJEF C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](NCC#N)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12 1911578009 TXMLXPXQJHCZGV-VERGWIBFSA-N 459.565 4.997 30 1 JJEF C=C1CCC=C(C)CC[C@@H]2C([C@H](CC=C(C)COC(C)=O)OC(C)=O)=CO[C@@H](OC(C)=O)[C@H]12 2356449946 DCZJIZRGTZFSQY-DSYNPFFXSA-N 460.567 4.930 30 1 JJEF C=C1CCC[C@H]2[C@@](C)(C/C=C3/[C@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O)[C@@H](C)CC[C@@]12C 29390231 QNCNCHBOPZBLDS-UCWVRTGMSA-N 462.583 4.842 30 1 JJEF C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)OCC(=O)C(C)(C)C 30690612 TXWGIGHEOWQLRZ-ROLYQIAQSA-N 495.031 4.595 30 1 JJEF world COc1ccc(C(=O)O[C@H](CC=C(C)C)c2cc(OC)c3c(c2OC)C(=O)C=CC3=O)cc1 72177120 PHJQMQKMKMXXSA-OAQYLSRUSA-N 450.487 4.902 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc2c(c1)OCO2 82231261 PMIXKDRHNDNYKK-ZLCIOSAWSA-N 481.545 4.745 30 1 JJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OCC)c1 103867956 QGFFGHBVSDKASF-KOXKPCSVSA-N 450.329 4.925 30 1 JJEF Cc1cc(C)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cc(C#N)c(N)nc1O2 587573811 DCDOAJPOZSBHFY-RBISFHTESA-N 477.476 4.869 30 1 JJEF Cc1c(Br)cc([N+](=O)[O-])c(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891691 DVOLPQSINZSPJD-UHFFFAOYSA-N 474.113 4.822 30 1 JJEF COc1ccc([C@]2([C@@H]3O[C@H]3c3ccc(Cl)cc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963023332 JTONCKGKQDBJAM-QNNIQOCWSA-N 460.961 4.786 30 1 JJEF 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1857561288 ZTNQONJLRVULQS-DQEYMECFSA-N 476.529 4.894 30 1 JJEF CC(C)=CCC1=C(NCCCCN(CN)CCCc2ccccc2)C(=O)c2ccccc2C1=O 1857562813 KCCDBBFLENUYEW-UHFFFAOYSA-N 459.634 4.897 30 1 JJEF C[C@](O)(CSc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857583813 IUVLZVYXMWQMGK-KRWDZBQOSA-N 464.387 4.957 30 1 JJEF C#CCOc1cc2c(=O)c(-c3cc(OC)c4c(c3OC)OCO4)coc2cc1OCc1ccccc1 1911571012 DWBMWHSBCVFTMD-UHFFFAOYSA-N 486.476 4.797 30 1 JJEF CC(Cl)(Cl)[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)N/C(=N/C#N)Nc1ccc(Cl)nc1 28866375 BMPBNQOBXMEIAX-OAHLLOKOSA-N 494.597 4.830 30 1 JJEF CC[C@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)s[nH]c1=O 34802774 NUVVQXBPNPLGQY-GFCCVEGCSA-N 467.378 4.755 30 1 JJEF CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)N/C1=N\Cc1ccc(OC)cc1 36381595 ATEMJSOZHVGDDG-NRFANRHFSA-N 461.484 4.683 30 1 JJEF Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1 72182085 XQMBJSHBIFDOTG-UHFFFAOYSA-N 473.540 4.991 30 1 JJEF COCCOc1ncccc1[C@@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccoc2)cc1 96176521 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COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12 36388603 MSWNADGXFQZSMC-WIOPSUGQSA-N 451.526 4.785 30 3 JJEF COc1cccc(OC)c1C(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C1 28566907 KNYUDEOSBJJQNN-UJQVLHFISA-N 468.546 4.753 30 1 JJEF CC(=O)OCC/C(COC(C)=O)=C(\C[C@]1(C)[C@@H]2CCC[C@@]3(CO3)[C@]2(C)CC[C@H]1C)OC(C)=O 29400979 HFNANQHCAJVQDV-NCOGTZFKSA-N 464.599 4.722 30 1 JJEF C=CC[C@]1(C(=O)NCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 36375928 LKUFAJXDZXCGDA-WNJJXGMVSA-N 470.569 4.597 30 1 JJEF CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)[C@@]12O[C@@H]1C[C@H](O)[C@H](C)C2=O)OC 85639622 ORRFIXSGNXBETO-WQNYIDMUSA-N 484.077 4.777 30 1 JJEF CCCCCCCC(=O)Cc1cc(OC(=O)c2c(C)cc(OC)cc2O)cc(O)c1C(=O)O 86037723 CQBMATHFRHPDLS-UHFFFAOYSA-N 458.507 4.804 30 1 JJEF N#C[C@H](C(=O)NCc1cccc(OC(F)(F)F)c1)c1nc2ccccc2nc1N1CCCCCC1 95583766 JJTYTPQOTUQKQJ-IBGZPJMESA-N 483.494 4.832 30 1 JJEF COc1ccc([C@H]2CC(c3ccccc3)=NN2c2nc(-c3ccccc3)c(C#N)c(=O)n2C)cc1 103295822 LVLWVVPBXCYPBP-RUZDIDTESA-N 461.525 4.683 30 1 JJEF Oc1c(Br)cc(C/C=N/c2cc(O)c3ccncc3c2O)cc1Br 169730515 RPPCZQICQLGZCL-IPBDZQFASA-N 452.102 4.822 30 1 JJEF CC(C)n1cc([C@@]2(c3ccccc3O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(C#N)c1=O 587518574 LKECANANEUXUSU-MUUNZHRXSA-N 454.526 4.794 30 1 JJEF CC(=O)c1cc2c(o1)C(=O)C(Br)=C[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587686072 VOZFHTGADZEBNE-WPCRTTGESA-N 483.131 4.637 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(C(F)(F)F)ccc1Br 587891744 NALXIVGHQNRWII-UHFFFAOYSA-N 466.084 4.880 30 1 JJEF Nc1c(Br)cc(Cl)c(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892276 ORBDDIRTNDADIN-UHFFFAOYSA-N 464.549 4.841 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 587918902 BKZRWLHILAQIAM-UHFFFAOYSA-N 469.994 4.545 30 1 JJEF C[C@@H]1C(=O)S/C(=C\c2cc(O[C@H](C)c3cnc(Cl)nc3)c(O)c(F)c2Br)C1=O 1857561338 VSKHHYKZPWNVHT-CJSHPPGXSA-N 487.734 4.697 30 1 JJEF N#Cc1ccc2[nH]cc(C(=O)CCCN3CCN(c4ccc5[nH]c6c(c(=N)c5c4)CCCC6)CC3)c2c1 1857751124 DVSJIESAFIHOIG-UHFFFAOYSA-N 492.627 4.664 30 1 JJEF CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4C[C@H](O)[C@]5(C=O)CCC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 2356339801 XTYIOCWTSQNVAO-BEZLRIJPSA-N 456.623 4.652 30 1 JJEF CCCC=CC(=O)CCc1cc(C[C@@H]2C[C@H](CNC(=N)N)C=C[C@@H]2OC)c(O)c(OC2CCCC2)c1 2356350895 MBYRTSKSPVMUMI-UFPGJGBJSA-N 497.680 4.804 30 1 JJEF CC(=O)Nc1ccc(C[C@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1 28953829 SLHBMTBEWGNQIF-NDEPHWFRSA-N 494.657 4.855 30 1 JJEF CCCCCCCCC[C@]1(c2cc(C)c(NC(=O)CN(CC)CC)c(C)c2)NC(=O)NC1=O 49771162 ISEKDYYJOGFFMZ-AREMUKBSSA-N 458.647 4.759 30 1 JJEF N#Cc1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)cc1 84738890 ZUFBZJVZHLEKJF-MUFRIFMGSA-N 493.596 4.849 30 1 JJEF Cc1noc(C)c1CO/N=C/[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169365768 NNNHODMAPCGFCH-JDBXWWHFSA-N 454.567 4.718 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc2c1C(=O)CC2 587888710 RCWMVJMABPVTFG-UHFFFAOYSA-N 451.147 4.595 30 1 JJEF CC(C)OC(=O)c1c(/N=C2\S[C@@H](CC(=O)O)C(=O)N2c2ccccc2)sc2c1CCCC2 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COc1ccc2c(c1OC)[C@](c1cccc(B3OC(C)(C)C(C)(C)O3)c1)(C(F)(F)F)N(C)[C@H](C)C2 962642257 YXGBVANRPJSTJW-PUAOIOHZSA-N 491.359 4.685 30 1 JJEF C=CC(C)(C)O[C@H]1COc2ccc(/C=C/[C@H](OC)[C@@H](C)/C(=C\OC)C(=O)OC)cc2OC1(C)C 1911571115 OMSMHBNCNKJVQX-AHLBILTESA-N 474.594 4.954 30 1 JJEF N#Cc1ncc2nc1OCCCCCOc1cc(N3CCCCC3)c(Cl)cc1NC(=O)N2 14958323 PBPCMPGESUDIBV-UHFFFAOYSA-N 456.934 4.577 30 1 JJEF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1cc(C)cc(C)c1 29127500 WVRAMAJLISHIFL-JRYGGYIZSA-N 493.563 4.837 30 1 JJEF CN/C(=N\S(=O)(=O)c1ccc(F)cc1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 49021809 RVRXQJOOVUCQBQ-JOCHJYFZSA-N 470.957 4.793 30 1 JJEF CCOC(=O)CC[C@@H](C)[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 95586624 AQLBEZWXOMWPSR-RBYMTXCUSA-N 486.649 4.613 30 1 JJEF Cc1ccc2oc(=O)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c(Cl)c2c1 96921663 FYRZDOWIZNCQGF-FOKLQQMPSA-N 459.936 4.763 30 1 JJEF COc1cc2ncc3[nH]c(=O)n(-c4c(F)cc(C#N)cc4F)c3c2cc1OCc1ccccc1 145827513 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C/C(=N\NC(=S)c1ccc(C(=O)O)cc1)[C@H]1C(=O)N(c2ccc3c(c2)CCC3)c2ccccc21 169724095 HWSDPOTUPZHLBF-SWOYFSSUSA-N 469.566 4.977 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)ccc1OCc1ccccc1 587879945 MCESKZFOKSYAMJ-UHFFFAOYSA-N 454.353 4.775 30 1 JJEF N#CC[C@]1(c2cccc(OCC(F)F)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963184381 PFYCQLHKBQQILN-FXAWDEMLSA-N 474.813 4.759 30 1 JJEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)[C@H](O)[C@@]21C)[C@]1(C)CCC(=O)[C@H](C)[C@H]1CC3=O)[C@@H](C)C(=O)O 2356411605 UHOSLQZZSSOKBP-DFHDYEGPSA-N 484.633 4.547 30 1 JJEF CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 2356471125 LKDDMQSAIXTGSE-COCHXBLKSA-N 456.623 4.606 30 1 JJEF C=CCNc1nc(NCC=C)nc(N2CCC(NC3c4ccccc4CCc4ccccc43)CC2)n1 13650738 UDFNASCXFITTGE-UHFFFAOYSA-N 481.648 4.514 30 1 JJEF C[C@@H](CC(=O)Nc1ccc(NC(=O)[C@@H](N)CS)cc1C(=O)c1ccccc1)CC(C)(C)C 13863770 UQQUIKNDSPUISB-JXFKEZNVSA-N 455.624 4.514 30 1 JJEF Cc1ccc(C#Cc2ccc(S[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1 34801861 KTYYQUGYTGYWLG-XMMPIXPASA-N 455.535 4.626 30 1 JJEF CC(C)(Oc1ccc(F)cc1C#N)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242292 HPSQIZCEFQTPOE-PERPKJJPSA-N 454.498 4.791 30 1 JJEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c2nc(O)c3c(-c4ccccc4)csc3n2c1=N 84602073 XIMHKIKWMDJHHU-UHFFFAOYSA-N 464.466 4.720 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CC1 95580816 OWTZHCLRAPZGEA-UHFFFAOYSA-N 498.977 4.855 30 1 JJEF 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](CC(=O)OC)[C@]12C 100067452 YNMYHRYTRCKSMI-ZBBSDTCPSA-N 470.562 4.562 30 1 JJEF in-vitro CC(C)n1cc([C@]2(c3ccccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O 587770096 CBQLDKLNPFTFFX-ODCWNRFASA-N 496.380 4.734 30 1 JJEF Cc1cc(I)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895241 MXFCUVUKPYEFMH-UHFFFAOYSA-N 476.116 4.756 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nccc(I)c2c1 587895627 UKWWIEVKMBBAHD-UHFFFAOYSA-N 495.147 4.857 30 1 JJEF COc1ccc2c(c1OC)[C@](C)(CC1(C#N)CCN(C(=O)OC(C)(C)C)CC1)N(C)[C@@H](C)C2 962565714 AVDLDMOZYRDPJO-BVZFJXPGSA-N 457.615 4.726 30 1 JJEF C[C@H]1CN([C@H]2CCc3c(NC(=O)c4cccc(C#N)c4)cccc32)CCN1C(=O)C1CCCC1 1857543571 NPKUAZHOMWGDIF-SIBVEZHUSA-N 456.590 4.521 30 1 JJEF C=C(C(OC)OC)[C@@H]1C[C@]2(C)C(=CC1=O)[C@H](OC(=O)C(C)=C[C@H](C)CCCC)CC[C@H]2C(=O)O 2356328456 VEUYHTJQTVNYEG-JTLWRRQTSA-N 476.610 4.862 30 1 JJEF C=CCc1cc(OC)c(O[C@@H](C)[C@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 2356395980 ZFRZPRJLJSQUNP-WNSKOXEYSA-N 460.523 4.530 30 1 JJEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@@H](O)CCCO)C1 2356651385 MGPICXCCZUPHAY-IBQMPURPSA-N 457.699 4.867 30 1 JJEF C=C(C)[C@@H]1O[C@@H](c2c(OC)ccc3ccc(=O)oc23)O[C@@H]1c1c(OC)ccc2ccc(=O)oc12 13398365 KEVIHFNIFQIBIW-HDYLNDSGSA-N 462.454 4.648 30 1 JJEF biogenic CCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1-c1nnc(CCOC)[nH]1 150005609 KVDDUDUSLMDGQC-UHFFFAOYSA-N 475.568 4.504 30 1 JJEF CC(CCN1CCCCc2nc(C)c(C)cc21)=NO[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 299813705 OQRFYDOAQDEDPP-ZCYQVOJMSA-N 490.652 4.753 30 1 JJEF COc1ccc(NS(=O)(=O)c2ccc3nc(CSc4ccccc4C#N)[nH]c3c2)cc1 586965418 VUEKGDCGCMWCOB-UHFFFAOYSA-N 450.545 4.536 30 1 JJEF COC(=O)c1ccc2c(c1)c([C@@H]1CC(=O)c3cc(C)cc(N)c3O1)cn2Cc1cccc(C#N)c1 587391078 PAMICPKNWQSTPB-SANMLTNESA-N 465.509 4.945 30 1 JJEF N#Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1N1CCN(C2CCCC2)CC1 587877843 JMQDQNOFFXTPJD-UHFFFAOYSA-N 495.454 4.640 30 1 JJEF N#CC[C@]1(c2ccc(F)c(Br)c2F)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962670099 QXZYLNZQDOJLIA-DHIUTWEWSA-N 486.316 4.531 30 1 JJEF C/C(=N\Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)c1ccc(C#N)cc1 1772623368 QSWFEDBFALRBEN-RWPZCVJISA-N 468.970 4.763 30 1 JJEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 2356480872 VAPIOEVNHJBIKG-KXWSTURMSA-N 454.607 4.525 30 1 JJEF Cn1cncc1[C@@](O)(C#Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3cccnc23)c1 13488750 OCGBVMDVBLYKEO-SSEXGKCCSA-N 465.516 4.666 30 1 JJEF C=C[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 14191499 GTTLHEUNQVDIBB-WMMGLVRWSA-N 488.665 4.535 30 1 JJEF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(C)cc1 29126931 XPFHIIVICHGEGP-KALGSATCSA-N 479.536 4.529 30 1 JJEF CC(=O)O[C@H]1C(=O)C=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)CC[C@@H](OC(=O)c3ccccc3)[C@]21C 39036719 IQXHMLGCACSFNA-KSADDXLTSA-N 492.568 4.667 30 1 JJEF COc1ccc(-n2nc(SC)c3c(N/N=C/c4ccc(Br)cc4)ncnc32)cc1 84739346 MMOUWYIDYGLUNM-BHGWPJFGSA-N 469.368 4.755 30 1 JJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1coc2ccc(C)cc2c1=O 104113728 OMXUBNRCMDWOKC-DFIAMXLQSA-N 479.529 4.506 30 1 JJEF COC(=O)/C=C1/S/C(=N\C(=O)c2ccc(Cl)cc2)N(c2cccc(Cl)c2Cl)C1=O 169324799 OMKZWZINFAUTTQ-CCMYLTJXSA-N 469.733 4.980 30 1 JJEF COc1cc(OC)cc(N(CC#Cc2ccncc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219362309 SVPYHIXSUHWOCA-UHFFFAOYSA-N 476.540 4.632 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cccc(OC(F)(F)F)c1 220157012 QMQINHJLQJHMTI-UHFFFAOYSA-N 453.373 4.584 30 1 JJEF CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1C#Cc1cc(Cl)ccc1OC 587914676 LJKGOWAIQMUFOH-UHFFFAOYSA-N 461.889 4.678 30 1 JJEF CC(=O)Oc1ccc(/C=C/C(=O)CCc2ccc(NC(=O)Cc3cccs3)cc2)cc1OC(C)=O 1772627793 KCPQNUBFJBQQLN-MDWZMJQESA-N 491.565 4.995 30 1 JJEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)c(F)c(NCCN2CC[C@H](O)C2)n2c1nc1ccccc12 1772643331 OGZCJGDPIPHRNU-KRWDZBQOSA-N 483.469 4.663 30 1 JJEF CN(C)C(=O)c1cc(NCc2c[nH]cn2)cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc12 14977370 QCSDGVKAAVVIBF-UHFFFAOYSA-N 463.904 4.680 30 1 JJEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)[C@@H](O)N=N[C@H]3O)c(Cl)c1Cl 40935468 KMBDCLICAYUYSX-LEWJYISDSA-N 464.305 4.607 30 1 JJEF COc1ccc(C#N)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1 49031575 GTORWZWUBXOKPC-UHFFFAOYSA-N 490.527 4.928 30 1 JJEF CCCCCCCCCCCCCCCCNc1nc(=O)n([C@H]2O[C@H](C)[C@@H](O)[C@@H]2O)cc1F 169290826 CYDFAUMGIFQYHF-VLHNPEIBSA-N 469.642 4.915 30 1 JJEF 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30 1 JJEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@H](C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12 255280477 XHXRCXXGUWSIQZ-BTDLLAENSA-N 488.665 4.735 30 1 JJEF COc1ccc(-c2nn(CCC#N)cc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587764850 RMXXCQGXUVBDCI-QKFKETGDSA-N 469.358 4.998 30 1 JJEF Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC(C)C)CC1)cn2C 1857653047 CDQNMWHVFVSWID-UHFFFAOYSA-N 457.578 4.758 30 1 JJEF CC(=O)CCC1=C(C(C)=O)C2=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1 1857763015 PVJOIUSRSBITFC-FFYXOJSNSA-N 472.666 4.534 30 1 JJEF COC(=O)[C@]1(CC=C(C)CCC=C(C)CCC=C(C)[C@@H](O)[C@H](O)C=C(C)C)CC(=O)C=CC1=O 2356332860 JRWWQINKMAMEOS-OROMBRFGSA-N 472.622 4.721 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)[C@H]3O[C@@H]3[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@]12C 2356543136 HAQKSWZJBMRWFG-ZUFIJUDQSA-N 466.574 4.629 30 1 JJEF 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C=C[C@H](C[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1)NC(=O)OC(C)(C)C 963473735 SVJKSEMGQKADSP-LEOXJPRUSA-N 489.572 4.830 30 1 JJEF CN(C)C(=O)c1cc(C#N)ccc1[C@H]1C2=C(CCCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772601955 OIVHHLLEYGZXCI-QHCPKHFHSA-N 496.489 4.899 30 1 JJEF CC(=CCC[C@]1(C)C=CC2=C(O1)C(=O)C=C(C)C2=O)CCC=C1CC[C@@H](C(C)(C)O)OC1=O 2356421595 OIQBXXKIEISZRJ-WXVAWEFUSA-N 454.563 4.593 30 1 JJEF CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)I)[C@@H]3CC[C@@H]12 49051245 FCHVDEYEOAGANP-BFUQEHHDSA-N 497.461 4.798 30 1 JJEF N#Cc1ccc2[nH]cc(CCCCN3CCC(NC(=O)c4cccc5c(C#N)c[nH]c45)CC3)c2c1 58632194 GVZDPXYOJHKYRC-UHFFFAOYSA-N 464.573 4.610 30 1 JJEF in-vitro COc1ccc(-c2nnc(N/N=C/c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC)cc2)cc1 96935216 MBQXHVAWFCPEFN-MFKUBSTISA-N 456.462 4.577 30 1 JJEF CN1CCC[C@@H](/N=C/[C@@H](C=N)c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)C1 169704610 DGIVCIPUNPRUQJ-XTBJGKFYSA-N 499.541 4.583 30 1 JJEF 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FAVIHVFHNPQTJB-KDOFPFPSSA-N 473.676 4.877 30 1 JJEF CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc3c(c2)OCCO3)C2=C(CC(C)(C)CC2=O)N1 1857656529 GRGUUJYIFXXNQN-XMMPIXPASA-N 451.563 4.938 30 1 JJEF Cc1ccc(C(=O)N2C(=O)/C(=N\C(=S)NCc3cc4ccccc4cc3O)c3ccccc32)cc1 1857746530 JQGVFJSLEWEGEE-JVCXMKTPSA-N 479.561 4.905 30 1 JJEF C=CCC[C@H]1CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(cccc2N2CCCCC2)O1 96021324 NWCDWMGXIFVRIR-QFIPXVFZSA-N 456.608 4.604 30 3 JJEF CC(C)c1cccc(C(C)C)c1OS(=O)(=O)/N=C(\O)OC(C(F)(F)F)C(F)(F)F 1655309 JWOBWBDIQGAFHS-UHFFFAOYSA-N 451.385 4.981 30 1 JJEF Cc1ccc(C)c(Cn2c(=O)n(CCC/C(O)=N/Cc3ccc(F)cc3)c(=O)c3ccccc32)c1 34860122 AFFDVBSYUJSBCA-UHFFFAOYSA-N 473.548 4.904 30 1 JJEF CCC#CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82086131 VTDBWJROEHGHJL-NRFANRHFSA-N 482.989 4.735 30 1 JJEF CC(C)n1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C(C)C)cc4C#N)c3)cnnc21 149944666 DMEHFXOQCJVYEI-UHFFFAOYSA-N 463.538 4.934 30 1 JJEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)Cc2ccco2)[C@@]13C(=O)O 169373149 ZZXXIBWXPIMIJQ-PTVCMYPESA-N 454.563 4.680 30 1 JJEF N#CC[C@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324072 OUMGASFTMXIOOX-IFMALSPDSA-N 453.267 4.857 30 1 JJEF CCCCCCCCCC(=O)NC1CCN(C(=O)[C@H]2Sc3ccccc3N(CC)C2=O)CC1 1772602763 XONNLZIDTYGONR-XMMPIXPASA-N 473.683 4.762 30 1 JJEF CCNC(=O)N1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 1772618998 XQLIPAQDVCADES-OAQYLSRUSA-N 450.445 4.826 30 1 JJEF COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccc(OCC4CC4)cc3)c2C#N)c1 1857639703 SKTOOLOBIRZBQD-UHFFFAOYSA-N 470.554 4.942 30 1 JJEF CCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@H]1CC2(C=C(Cl)C(=O)C(Cl)=C2)O[C@H]1O 2356418562 NGXMXBNROHVABT-WQFQCULDSA-N 456.410 4.886 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 40955110 ROWFSYNHZPRCKO-HFXWJMFRSA-N 484.589 4.785 30 1 JJEF C=C1C([C@@H](C)[C@H]2CC=C(C)C(=O)O2)=CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)OC(=O)C=C[C@]45O[C@@H]5[C@@]3(O)C[C@@H]12 49769968 GQHIKDRJYUFCEK-JMZFCEMOSA-N 494.628 4.583 30 1 JJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 82231273 ACXRWPXTZXAFFW-QJKUZERASA-N 461.555 4.575 30 1 JJEF C=C[C@@]1(C)CC[C@](C)(C(C)C)c2c1cc1c3c(c[nH]c23)C[C@@H](CO)NC(=O)[C@H](C(C)C)N1C 85593685 XNACPAMJJMTHKP-YGHSORLUSA-N 451.655 4.813 30 1 JJEF CCc1ccc(-c2ncccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1 95583277 FVVDDVAOKJKBHC-UHFFFAOYSA-N 463.544 4.627 30 1 JJEF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95874341 AEVUVJJCSFLZEG-ZGIBFIJWSA-N 483.587 4.682 30 1 JJEF O=C1C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 299816927 YZEQPNUGMMMGSM-NNKNCVNYSA-N 458.983 4.821 30 1 JJEF C=CCc1cccc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586944669 XQXBZQLQEZCDPL-QFIPXVFZSA-N 491.661 4.659 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC#N)nc2-c2ccc3c(c2)OCO3)N1 587763963 NPTDSGHHUVWZMS-JCQPUDPBSA-N 483.341 4.718 30 1 JJEF CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1[C@@H]2c1cc2ccccc2nc1Cl 653721969 VSTXBQNQBZZEMP-JOCHJYFZSA-N 457.917 4.568 30 1 JJEF C[C@H]1CN([C@H]2CCc3c(NC(=O)c4cccc(C#N)c4)cccc32)C[C@@H](C)N1C(=O)C1CCCC1 1857606689 OMHAPEHZYCIXEF-VKIDHGPPSA-N 470.617 4.909 30 1 JJEF CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C 2121351 RCYUNIOUJXNLAZ-LPCDCZLASA-N 457.655 4.789 30 1 JJEF biogenic CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1 20190537 JGRDCELNCGOMND-MNNJUCCNSA-N 457.592 4.745 30 1 JJEF CCCNC(=O)N(O)[C@@H](C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1 28090553 JXEOEDBENBQXNY-KRWDZBQOSA-N 452.942 4.752 30 1 JJEF CSc1ccc(/C=C(/C(=O)NCc2ccc(/C=C/C(=O)NO)cc2)c2ccc(F)cc2)cc1 59260684 DVHRFNSGDJIRSJ-SQTMOLFMSA-N 462.546 4.923 30 1 JJEF CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2cccc(F)c2)[C@@H]1CO 95878821 QEZAIRCONQBEHN-HRNNMHKYSA-N 456.521 4.770 30 1 JJEF O=S(=O)(c1ncccc1-c1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2[nH]1)C(F)(F)F 587127386 RZVJEFVXIUIJCI-UHFFFAOYSA-N 463.281 4.956 30 1 JJEF N#Cc1cc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2cc1C#N 587153247 OFRWNXOUNAKZOX-UHFFFAOYSA-N 451.490 4.985 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC(=O)OCC(F)(F)F)cc1 587892548 KMRVFAXUJYTIPA-UHFFFAOYSA-N 459.251 4.815 30 1 JJEF Cc1cccc([C@](N)(C[C@@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)C(F)(F)F)c1 962705659 ODPLACUXPHKOAM-MISYRCLQSA-N 478.408 4.774 30 1 JJEF CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 40879109 SVUCGCRWJFEINI-JPFFEORUSA-N 489.619 4.680 30 1 JJEF C/N=C/C(=O)c1cccc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1 49014397 QMASRRNMOQPGAD-LUOAPIJWSA-N 489.316 4.708 30 1 JJEF CCOC(=O)C(=NOCc1ccccc1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341580 YGZIKBNPGSRRNV-HOFKKMOUSA-N 477.488 4.785 30 1 JJEF CC(=O)NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1 1772588858 OBISLIOHDXLSNF-SEYXRHQNSA-N 465.556 4.528 30 1 JJEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1C1=CCNC1 1772616539 QWESIDMCEPGWSR-DEOSSOPVSA-N 478.474 4.794 30 1 JJEF CC1(C)CC=C(c2cc(C(C)(C)N3CCN(C(=O)O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 1857537517 IPTHEMHHEUEEBK-UHFFFAOYSA-N 490.608 4.658 30 1 JJEF CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2C2CCCCC2)cc1 1857753078 AIGJETXQUZWZQA-QHCPKHFHSA-N 463.530 4.862 30 1 JJEF CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4C[C@H](O)[C@]5(C=O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]23C)C1 2356339803 XTYIOCWTSQNVAO-MYHCSUFBSA-N 456.623 4.652 30 1 JJEF CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccccc1 13443253 VMEDOGARGJEXPL-CTNGQTDRSA-N 482.656 4.577 30 1 JJEF Cc1cccc(C#N)c1OC(C)(C)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242235 QIRFHKDNAAHHQN-SECHUATNSA-N 450.535 4.961 30 1 JJEF CCCCCCCCCCS(=O)(=O)N[C@H](CCCCCC)CO[P@@](=O)(O)OCCO 43323025 ZLUMQIJOEAYEOS-HXUWFJFHSA-N 473.613 4.511 30 1 JJEF C=C(C)CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@H]1C5 169371205 MUWNONLJXQJWBU-GSDPDGKRSA-N 486.999 4.973 30 1 JJEF Cc1ccc(-c2noc(C3CC(=NOCC4CC4)C3)n2)cc1NC(=O)c1cnc2ccccn12 206427395 SJOBZOWGSQODEZ-UHFFFAOYSA-N 456.506 4.605 30 1 JJEF CC(=O)O[C@@H]1C/C(C)=C\[C@H]2[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C\[C@@H]2[C@H]1C2(C)C 238783755 OXHNPNFVGWAXDM-RNGRSGFTSA-N 488.621 4.581 30 1 JJEF Cc1csc(NC(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587897711 QDQKMBBQGXVMAI-UHFFFAOYSA-N 458.370 4.721 30 1 JJEF CC[C@H](C)C(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(=C(O)[C@H](C)CC)C(=O)C(C)(C)C2=O)c1O 2356348000 VBAHSVOUMVKKFK-NWDGAFQWSA-N 474.550 4.731 30 1 JJEF NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1 34799983 KLTQGAMYJOKNCI-UHFFFAOYSA-N 459.912 4.845 30 1 JJEF C=CCN(C(=O)CSc1nc2nncc-2c(O)n1-c1cccc2ccccc12)c1ccccc1 103976148 IJTBJQRWEZEMBG-UHFFFAOYSA-N 467.554 4.937 30 1 JJEF CC(C)c1cc(C(=O)N2CCc3c(sc(NC(=O)c4ccc(Cl)cc4)c3C#N)C2)[nH]n1 299864220 QWDZZXBTYVQINQ-UHFFFAOYSA-N 453.955 4.570 30 1 JJEF Nc1c(Br)cc(OC(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892459 SJKFVNYMTVKZCZ-UHFFFAOYSA-N 478.120 4.650 30 1 JJEF Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C#N)n2)c(OC2CC2)cc1C1CCN(C)CC1 653727842 SIOUACIAGFVHDD-UHFFFAOYSA-N 493.015 4.881 30 1 JJEF Cc1cc(N/N=C/c2ccc(OC(=O)c3ccc(N4CCN(C)CC4)cc3)cc2)nc2ccccc12 653853934 GYXNIPMIPVDZMN-TWKHWXDSSA-N 479.584 4.960 30 1 JJEF C=C(C)[C@@H](C=CC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O 2356541866 OUUMDNLSQJEMRV-WNSKOXEYSA-N 454.519 4.580 30 1 JJEF Cc1nnc2n1-c1sc(C#Cc3ccc4c(c3)CCO4)cc1C(c1ccccc1Cl)=NC2 13821424 OHDKJLCMZRMSHN-UHFFFAOYSA-N 456.958 4.976 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccccc1F 95583569 LMMFBUUDYFXKBK-UHFFFAOYSA-N 452.492 4.809 30 1 JJEF COC(=O)n1c(=O)n(-c2ccc(C#N)cc2F)c2c3cc(OCc4ccccc4)c(OC)cc3ncc21 113414867 CCQUKECUQIQSGO-UHFFFAOYSA-N 498.470 4.553 30 1 JJEF C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@]4(C)C[C@@H](OC4=O)[C@]3(C)CC[C@]21C 257498977 NZAZEJAWWUVNNZ-AEMBZAGVSA-N 484.677 4.836 30 1 JJEF endogenous,in-man CC(C)C[C@@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)C2CCC2)c1O 1772637544 FXWDDFVSUTUPIH-CQSZACIVSA-N 458.551 4.932 30 1 JJEF COc1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCCC2)cc1-c1cccc(N)c1 1911583892 KHMPKEFLQJSVSV-UHFFFAOYSA-N 459.546 4.904 30 1 JJEF CC(=CC(=O)O)[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@@H](Cc2ccccc2)C1=O 2356343069 LFSBABSKEGZWJN-FDXQXMILSA-N 477.601 4.774 30 1 JJEF C[C@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccccc1C#N 28572811 CMJUYLXTUMAMFB-NDEPHWFRSA-N 463.541 4.678 30 1 JJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 82159115 JGRDCELNCGOMND-ICXUQZQASA-N 457.592 4.745 30 1 JJEF COc1ccc(Cn2cc(CO/N=C/c3c(-c4ccc(F)cc4)nc4c(C)cccn34)nn2)cc1 96922864 GBELLVPMFUUIPN-CCVNUDIWSA-N 470.508 4.648 30 1 JJEF CCc1ccc(N/C(S)=N/c2cc(C(=O)O)ccc2N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 101476698 HNMWFJYMOZJDLF-ICSRJNTNSA-N 488.613 4.762 30 1 JJEF Cc1cc(C)c(-c2nc3c([nH]2)COCC3)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 150050984 YAGGQSANQMBQBP-UHFFFAOYSA-N 458.537 4.739 30 1 JJEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[P@@](=O)(O)c1ccccc1 169704794 TXHHSABRSGTQMK-UHFFFAOYSA-N 470.425 4.558 30 1 JJEF CC(C)(C)OC(=O)N1CCc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc(N)c2C1 587889280 XKTQCSICUWLSJO-UHFFFAOYSA-N 488.415 4.579 30 1 JJEF O=C(O)Cc1csc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)n1 587897478 FUIOKFPKIFHFOE-UHFFFAOYSA-N 465.383 4.516 30 1 JJEF CCCCCCCC[C@H](CC[C@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N)Cc1ccccc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c1c(O)ccc2c1C#CCc1cc(cc(OC3CCCCC3)c1O)CC[C@H](O)CC(=O)CC2 2356773792 IPXGOHFZMPJCOF-QFIPXVFZSA-N 478.585 4.611 30 1 JJEF CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2cccc(Cl)c2Cl)o1 28572647 WKGYSMNAKUUKKL-LFVJCYFKSA-N 452.319 4.859 30 1 JJEF O=C(/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)Nc1ccc([N+](=O)[O-])cc1 28865288 RPYHIXYMXPRNOP-PVZJMEAYSA-N 493.519 4.668 30 1 JJEF Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)C[C@H](C)C2 40423181 RGIHNCPDOQLMPX-BZQUYTCOSA-N 481.474 4.574 30 1 JJEF C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1C[C@@H]1[C@H]4CCC[C@H]4CC[C@@H]13)[C@@]2([C@H]1CCC[C@H]([C@H](O)CCO)C1)[C@@H](N)C=O 85544860 UCLMKEZFZBTHAX-WGTLLLGLSA-N 469.710 4.723 30 1 JJEF biogenic,in-vitro N#Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@@H]34)cc2)c1 95873532 XRJSHLDXEUGHSI-KCHLEUMXSA-N 484.575 4.821 30 1 JJEF COc1ccc(C(=O)O[C@H]2C(=O)C=CN(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccccc2)cc1 96938191 RCTRRQICOSVZTP-FDZVTOMESA-N 453.494 4.600 30 1 JJEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@@H]2[C@H]3C[C@H]4OC(=O)CC=CC4=C(C)[C@H]3CC[C@]12C 169355540 CNWDLTNXJPRUTP-ONDUZINCSA-N 452.591 4.914 30 1 JJEF COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5C(=O)C[C@@]41C)[C@H](C2)C3=O 587447383 RERNGXZAORWFQL-SAJIGTMLSA-N 460.570 4.892 30 1 JJEF CCCCCCCCCCC[C@H]1C(=O)C(=O)C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587447809 VTQMUEOXJVEUCL-ASHZAFPQSA-N 454.563 4.830 30 1 JJEF C#CCSc1nc(Sc2nc(C)cs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1 1857569889 VNEWXPWHIORCIM-UHFFFAOYSA-N 470.601 4.683 30 1 JJEF C=CC(C)(C)c1c(O)cc(O)c2c1O[C@]13C[C@H]4[C@H]([C@@H](OC)[C@H]1C2=O)[C@@](CC=C(C)C)(OC4(C)C)C3=O 1857653521 KXBSSTNPEPIPJT-MACFTXJYSA-N 496.600 4.629 30 1 JJEF COc1nc2ccc(C#N)cc2cc1[C@@H](c1ccoc1)[C@](O)(CCN(C)C)c1cccc(F)c1 1857760043 XOCONUPKOUPUOK-VPUSJEBWSA-N 459.521 4.819 30 1 JJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(I)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188915 XMQMZYQNOSKHEN-KTEJLVHJSA-N 498.449 4.533 30 1 JJEF C#CCNC(=O)c1ccc(OC2CCN(CC(c3ccccc3)c3ccccc3)CC2)c(OC)c1 45302937 HLPPHDIFBNPMHI-UHFFFAOYSA-N 468.597 4.734 30 1 JJEF C=C1CC/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 71329198 AKSALEFCWBDVLE-VZDMNDDISA-N 460.567 4.928 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccccc2I)N1 587739825 VZGMJLMOXFCAPC-ADLMAVQZSA-N 485.138 4.884 30 1 JJEF CCOC(=O)c1coc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587883811 YXRAPTHMJDHVDS-UHFFFAOYSA-N 457.313 4.536 30 1 JJEF C=C1[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)[C@H](O)C[C@]21C 2356562600 XOUYZDRPADCJBZ-LZJPWXJSSA-N 472.666 4.705 30 1 JJEF C[C@H]1C(=O)[C@]2(OC(=O)[C@H](C)[C@H]2C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]21 2356802703 SPIGTURQZFHCFQ-CDVKZEHUSA-N 452.591 4.650 30 1 JJEF N#Cc1cccc(CN2CCC(N(Cc3cccnc3)C(=O)c3cc(F)c(F)cc3F)CC2)c1 24875689 MCHMPJWVRBHYOW-UHFFFAOYSA-N 464.491 4.678 30 1 JJEF N#CN[n+]1ccccc1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)C(F)(F)F)cc21 43307403 XTGYPWBASFAKKS-UHFFFAOYSA-N 482.326 4.790 30 1 JJEF CCC#CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82071717 KEWNYTDKYKFSAD-HSZRJFAPSA-N 462.571 4.638 30 1 JJEF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccccn2)cc1C#N 95581040 QNCVYRPEZGNWJE-UHFFFAOYSA-N 465.922 4.600 30 1 JJEF COCC[C@]1(C)CC[C@@H](COc2ccc(OC(C)(C)C)cc2)[C@H](Cn2cncn2)/C1=N/OC 101470991 UETALZOEFLZQOG-OJLJVJSKSA-N 458.603 4.606 30 1 JJEF C=CCn1c(=O)c([C@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(C)oc(=O)c32)cc2cc(OC)ccc21 103166648 JRZRYQPIXYDAIJ-QHCPKHFHSA-N 473.525 4.625 30 1 JJEF CCCCCCCCC[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1 103270703 YAHWVKAQJUERRZ-AREMUKBSSA-N 495.664 4.897 30 1 JJEF N#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3ncc(F)cn3)cc2Cl)cc1Cl 473224170 TZYFGTHVWPQCEQ-UHFFFAOYSA-N 457.245 4.526 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(Cl)ccc1Oc1nc(N)c(C#N)cc12 587698829 OQMORGGNDKDANH-MLMJSJRWSA-N 485.744 5.022 30 1 JJEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)NC(C)(C)C 587880191 GXIMDQOVLXLGCQ-UHFFFAOYSA-N 461.389 4.631 30 1 JJEF O=Cc1c(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)nc2sccn12 587899146 UAEDOKPDOQCLRZ-UHFFFAOYSA-N 468.365 4.893 30 1 JJEF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)C12CCC(C#N)(C1CC1)CC2 963070628 VNZSUVARFLEBCV-SUZCJKPRSA-N 493.604 4.855 30 1 JJEF O=C(CCCCN1C(=O)[C@H](Cc2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21)NO 1772645697 CWAINENDBQWWRD-VWLOTQADSA-N 480.568 4.639 30 1 JJEF CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356568489 CEUVHLKCEJLVTP-COCHXBLKSA-N 491.068 4.583 30 1 JJEF COC(=O)C=C1C(C(C)=O)=CC=C2[C@]1(C)CC[C@]1(C)[C@@H]3C[C@H](C)C(=O)[C@H](O)[C@@]3(C)CC[C@@]21C 2356665631 AXTDWQFUQQFNPB-MCNKRAPGSA-N 454.607 4.740 30 1 JJEF CC(=O)[C@@H]1[C@H](O)C[C@H](C(C)=C2C(=O)C[C@@H]3[C@]2(C)CC[C@@H]2C(C)(C)C(=O)CC[C@]23C)[C@@H]1C=C(C)C(=O)O 2356797832 OMSBUBXWNXSBCU-JIKWFYKPSA-N 498.660 4.937 30 1 JJEF N#Cc1cccc(NC(=O)N[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@H]2Cc2ccccc2)c1 206043315 AMCOTSUZEKXVEU-MEWSVHOLSA-N 456.590 4.862 30 3 JJEF 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@H](C)[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O 100797524 UMSYQURYUZUJHN-GLSNHCAXSA-N 486.649 4.714 30 1 JJEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)/C=C/C 102079854 SSGBIEIOSPQLPB-LCWGCSSXSA-N 458.595 4.888 30 1 JJEF CN1CCc2nc(NC(=O)c3cccc([C@H](NC(=O)Nc4cccc(C#N)c4)C4CC4)c3)sc2C1 220426499 ULQZBFXQSMRSSN-HSZRJFAPSA-N 486.601 4.528 30 1 JJEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 621441648 WPOQNAVJBVTHGP-DSBUDYNNSA-N 479.529 4.508 30 1 JJEF CCNC(=O)N1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 1772618997 XQLIPAQDVCADES-NRFANRHFSA-N 450.445 4.826 30 1 JJEF C=C[C@]1(C)CC(=O)C2=C(O[C@@H]3O[C@](C)([C@@H]4C[C@@H]5[C@](C)(O)CCC[C@]5(C)CC4=O)C(=O)[C@@]23C)[C@H]1C(=C)C 2356400423 YZYHXAZQLLZJAL-XBVZISIDSA-N 496.644 4.855 30 1 JJEF N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3cccc4c3CCCC4)no2)cc1 61897611 DXQJQZPLCZEPFU-DEOSSOPVSA-N 490.585 4.593 30 3 JJEF Cc1ccc2oc(=O)c(C[C@@H](CCCc3ccc(OCCN4CCCCC4)cc3)C(=O)NO)cc2c1 34853083 JAZDDPKAAYCQHV-HSZRJFAPSA-N 492.616 4.653 30 1 JJEF N#CCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82197309 XICVXNNKEGDGFS-FQLXRVMXSA-N 495.623 4.545 30 1 JJEF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1C#N 95583589 QJSRSFRNYWWAQQ-UHFFFAOYSA-N 471.951 4.662 30 1 JJEF C=C1CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C1/[C@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 169308140 QNCNCHBOPZBLDS-SXPCTDSHSA-N 462.583 4.842 30 1 JJEF CC(C)[C@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)[C@@H]12 169309987 LLWQKVNCVOMJFF-VHFKSTRGSA-N 451.636 4.900 30 1 JJEF CN(C)[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 261113652 IKTJCKZXQBIYHS-WGSAOQKQSA-N 469.033 4.814 30 1 JJEF O=CC(C=O)c1ccc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1[N+](=O)[O-] 587262390 UAWJRSYQLDALFI-UHFFFAOYSA-N 496.401 4.891 30 1 JJEF COc1cc(-c2nn(CCC#N)cc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC(F)F 587383352 SFICZDVBSVJKBS-HXUWFJFHSA-N 468.460 4.671 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(=O)O)c(C(F)(F)F)nc2ccccc12 587891885 RDZKPNIRQFOPMV-UHFFFAOYSA-N 481.257 4.969 30 1 JJEF COC(=O)c1ccc([C@@]2(CC#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1 961774300 GGTIEIKEAVUAAF-MHZLTWQESA-N 461.562 4.782 30 1 JJEF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(S(C)(=O)=O)cc3)C[C@@H]12 1857567744 FKUDAKXILFKNCK-YBNMGVAFSA-N 466.599 4.923 30 1 JJEF C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c(=O)cc(-c3ccc(O)cc3O)oc12 33832172 XHKJFVBDJVBISC-HNNXBMFYSA-N 454.519 4.871 30 1 JJEF biogenic C[C@H](CC[C@H](O)[C@@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 255269679 TVLLLIMEZXBDHC-XRENFJSISA-N 490.725 4.796 30 1 JJEF O=c1[nH]c2ccc(/N=C/c3c(O)c(Br)cc(Br)c3Br)cc2[nH]1 299818773 AJGFBSNJLSZAOI-BLLMUTORSA-N 489.949 4.600 30 1 JJEF N#CCc1ccc2c(c1)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573591 SXDOUUPNDXLYPW-VAVYLYDRSA-N 459.457 4.908 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Nc1ccccc1)=CC(=O)c1ncccc12 587742310 KLKVXBCTEYANBZ-SHACYNPGSA-N 464.338 4.953 30 1 JJEF O=C(C[C@@H](Cc1ccc(Br)cc1)C(=O)O)[C@H](S)Cc1ccc(Br)cc1 1772621328 AZBGCEPGESGSJI-RDTXWAMCSA-N 486.225 4.955 30 1 JJEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4OC(=O)CC=CC4=C(C)[C@@H]3CC[C@@]12C 2356443888 CNWDLTNXJPRUTP-FORTUISDSA-N 452.591 4.914 30 1 JJEF C[C@]12CC(C(F)(F)F)=NN1C(/N=C(\O)C(F)(F)F)=N/C2=N\c1ccc(C#N)c(C(F)(F)F)c1 43574603 MMPHRFINCSWZRB-CQSZACIVSA-N 484.282 4.878 30 1 JJEF C/N=C/C(=O)c1ccc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1 49034284 PVGZEPOYEQBVCV-LUOAPIJWSA-N 489.316 4.708 30 1 JJEF CC#CC[C@@H](C)[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H]2C/C(=C/CCCC(=O)OCC(=O)c3ccccc3)C[C@H]21 100052688 CZUMMMDKQYRZDP-RITYTHNWSA-N 478.629 4.883 30 1 JJEF fda C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)C[C@H](C)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 169293005 JVHIPYJQMFNCEK-HPPSPJBYSA-N 477.645 4.623 30 1 JJEF COc1cc2c(c(C)c1-c1ccoc1)C[C@H]1[C@@]2(C)[C@H](OC(C)=O)[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@@]21C 238785223 BDQKZZPCFZMXOD-UFROVMDMSA-N 478.585 4.787 30 1 JJEF COc1cc([C@H](CC=C(C)C)OC(=O)c2cccs2)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299831849 OGDYMWSLUXRCLQ-XKVMMJMUSA-N 456.520 4.946 30 1 JJEF N#Cc1cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1C(F)(F)F 587170406 RXSVBKNCURJCFC-HXUWFJFHSA-N 474.439 4.660 30 1 JJEF N#CC[C@@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324073 OUMGASFTMXIOOX-IRLDBZIGSA-N 453.267 4.857 30 1 JJEF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1c(C#N)cccc1C#N 962992556 LDVCWKNYZHXWCN-MUUNZHRXSA-N 499.954 4.848 30 1 JJEF Cn1ccc2c(-c3ccc(OCCC4[C@H]5CC[C@H]4CNC5)c(C(F)(F)F)c3)nc(C#N)nc21 1772573088 HVNDBQCJLYSITI-HOTGVXAUSA-N 455.484 4.540 30 1 JJEF CCCCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)C(C)C)CC(C(=O)OC)=C[C@H]1OC(=O)C(C)C 2356589299 DCNGKHYFDMTXIY-FUPPJEDESA-N 482.614 4.678 30 1 JJEF C=CC(C)(C)O[C@@H]1COc2ccc(C=CC(=O)[C@H](C)C(=COC)C(=O)OC)cc2OC1(C)C 2356720978 PLRPNMIDKFLMKO-UZUQRXQVSA-N 458.551 4.508 30 1 JJEF C=C1C[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(OC(=O)CC)C(=O)SCCl 27199873 VFCJIKCFYWFEPH-XIHSYXDESA-N 497.028 4.671 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C 36378543 IVHWWYNBMIROCV-GBYXMQGLSA-N 486.605 4.577 30 1 JJEF CCCCNC[C@H](O)COc1ccccc1-c1ccc(N/N=C/c2cccc3ccccc23)nn1 45167217 FTLJWFJNAUGJJR-JSKHIKRRSA-N 469.589 4.872 30 1 JJEF Cn1c2c(c3ccc(Cl)c(Cl)c31)[C@H](C#N)C1(CCN(C(=O)OC(C)(C)C)CC1)NC2=O 73197037 YCGNYXOCHZVCDY-ZDUSSCGKSA-N 463.365 4.605 30 1 JJEF COCCOc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 96176661 CGMILABQWIEBKI-VWLOTQADSA-N 476.529 4.882 30 1 JJEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 103995316 QBBBPTKMJLERME-CNMGJSTQSA-N 461.514 4.807 30 1 JJEF C/C(=N\OCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(-c2cccnc2)cc1 169716330 YVWZSVKZTKJLOZ-OGLMXYFKSA-N 461.543 4.614 30 1 JJEF CCOc1cc(C=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC(F)F 587891864 HCLPLHQEXNNHDE-UHFFFAOYSA-N 456.272 4.516 30 1 JJEF O=C(/C=C/c1ccc(CN=c2cc3c([nH]c4ccccc43)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1)NO 1857574115 PSLBYNPIDJYPNR-NTEUORMPSA-N 479.496 4.844 30 1 JJEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@H]1O[C@@]1(C)CCC(=O)C(C)(C)CC=C(C)C2=O 2356424303 NEEHELCLXLVTMR-LAGHIRBJSA-N 496.600 4.622 30 1 JJEF C[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@@H]3O[C@]312 2356557072 YXXPBOWOTJYHAD-DQXXLFQQSA-N 484.589 4.674 30 1 JJEF O=C(O)[C@H](CCN1C(=O)c2ccccc2C1=O)Sc1ccc(C#Cc2ccc(Cl)cc2)cc1 34801884 XROIFKGGWPRMAM-QHCPKHFHSA-N 475.953 4.971 30 1 JJEF CCCCCCCCC[C@@H](O)C1=C[C@@H](OC(C)C)O[C@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1O 43562129 KVFARPSKUPMPQA-NGSHPTGOSA-N 493.597 4.690 30 1 JJEF COCOc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 96176668 RZJMJFQRZLXANC-QHCPKHFHSA-N 477.517 4.543 30 1 JJEF CN(C)Cc1cc(/C=C2\CCC/C(=C\c3cc(CN(C)C)c(O)c(CN(C)C)c3)C2=O)ccc1O 96924024 IDMPHPHQBMCWAI-DGYUODJOSA-N 477.649 4.503 30 1 JJEF O=C(O)/C(Cc1ccc(C(=O)O)cc1)=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 299838930 OZBLUUWQRDBMOD-HAHDFKILSA-N 450.303 4.910 30 1 JJEF CC1(C)OB(c2ccc3c(c2)CC[C@@]32c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)OC1(C)C 962628363 AJTWPWXQFHMZJC-QVWWMRLHSA-N 492.472 4.923 30 1 JJEF N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)c(-c2cn[nH]c2)c1 1772582813 LACXZJURJQZGLJ-JOCHJYFZSA-N 463.419 4.855 30 1 JJEF CC(=O)O[C@]1(C)/C=C/C(=O)/C(CO)=C\C[C@](C)(CCC=C(C)C)/C=C/[C@H]1OC(=O)C=C(C)C 1772594053 FHDBUNNLTNOYPY-PQDFZVTCSA-N 458.595 4.943 30 1 JJEF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@@H]3C(=O)NCCC#N)ccc2c1 82210306 OOALUQJNLDIRKI-MHBGZZOHSA-N 491.632 4.548 30 1 JJEF Cn1nccc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1Cl 95582309 INAWBRQNPPCVGX-UHFFFAOYSA-N 471.951 4.662 30 1 JJEF COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95874023 SLKWXVVSRMTQQR-PKZQBKLLSA-N 495.623 4.552 30 1 JJEF C#CCN(C)c1nc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c(-c2ccccc2)c1C#N 199143404 XSPLUATWWBOAJM-UHFFFAOYSA-N 460.585 4.638 30 1 JJEF CCCCCCCC(=O)NCCCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587228058 GVWCGWWXQSBJBY-UHFFFAOYSA-N 486.638 4.782 30 1 JJEF O=C(O)CCCCn1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587885203 YOIYDCZIEICRQO-UHFFFAOYSA-N 457.357 4.913 30 1 JJEF Cc1ccc(C(=O)/C=C/c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)cc1 587966573 WNNJUWGSWSFSPM-BUHFOSPRSA-N 493.611 4.767 30 1 JJEF COc1ccc2c(c1OC)[C@](CB1OC(C)(C)C(C)(C)O1)(c1ccc(O)cc1)N(C)[C@@H](C)C2 962619561 FLRZCWKVCLZYGD-QLXKLKPCSA-N 453.388 4.622 30 1 JJEF N#Cc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(F)cc3)C/C(=C\c3ccccc3F)C2=O)cc1 1857637618 HQZAHAYWFMZYGT-JFMUQQRKSA-N 476.504 4.577 30 1 JJEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1CC[C@H](CCNC(=N)N)[C@@H](COC)C2 2356365489 MUXIOVQWJNISGL-IFMALSPDSA-N 499.696 4.812 30 1 JJEF C[C@H]1C[C@@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@@]1(C)CC[C@]24C[C@@]25C=CC(=O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O 2356608214 INEQIKNVHUEFOA-XIISWDFJSA-N 484.677 4.642 30 1 JJEF CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 5887834 YJXDGWUNRYLINJ-OTTQMLAASA-N 482.573 4.561 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1cccc(O)c1 82231159 ZAMMVJYLBSWJML-QRVIPAJUSA-N 453.535 4.721 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(F)nc1 95582797 PXJRYWLRFUFZPJ-UHFFFAOYSA-N 470.482 4.948 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(-c2cc(Br)ccn2)c1 587881788 BPRAUZWKGWVGHE-UHFFFAOYSA-N 475.173 4.923 30 1 JJEF COc1cc2c(cc1OC)[C@](C)(C(=NNc1cccc(C(F)(F)F)c1)C(C)=O)N(C)[C@@H](C)C2 962640425 QSCAUNIBOLAJLI-LFVRLGFBSA-N 463.500 4.871 30 1 JJEF C=C(C)[C@H](O)[C@H](OC)c1ccc(O)c2c(=O)c3c4c(c(C)cc3oc12)OC[C@H](C(=C)C)[C@H]4OC(C)=O 2356322800 BBMMMPIRUNLRMT-KLFPKLJZSA-N 494.540 4.774 30 1 JJEF C=CC(C)(C)[C@]12C[C@@H]3c4nc5ccccc5c(=O)n4[C@H](C(C)C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12 2356432742 KQMADIVDSZQPHC-KSRLDCKHSA-N 496.611 4.723 30 1 JJEF O=[N+]([O-])c1cccc(/C=N/[C@@H]2Oc3ccccc3C[C@H]2c2noc(-c3cccc([N+](=O)[O-])c3)n2)c1 103188107 ZNZGMMBKTGICQJ-BOBMVNQMSA-N 471.429 4.717 30 1 JJEF CCCCCCCCCCOc1cccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2C(=O)O)c1 261077338 BDHASUXHDZCYJD-UHFFFAOYSA-N 476.595 4.804 30 1 JJEF CCOC(=O)[C@]1([C@@H](C#N)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543609 CIACWPHBLBNWOP-CTIGNXTNSA-N 463.873 4.616 30 1 JJEF Cc1cc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)ccc1C#CC(C)(C)O 621485714 HMDIISWBYRJCLA-HSZRJFAPSA-N 460.603 4.873 30 1 JJEF COc1ccc2c(c1OC)[C@H]([C@H](C#N)c1cccc(Cl)c1)N(C(=O)c1ccccc1N)CC2 963154752 MHCRGVRBCIIETG-YKSBVNFPSA-N 461.949 4.986 30 1 JJEF N#Cc1ccc([C@@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)c(-c2cn[nH]c2)c1 1772582815 LACXZJURJQZGLJ-QFIPXVFZSA-N 463.419 4.855 30 1 JJEF O=C(O)c1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(F)c(F)c2)cc1 1857767362 SBLBFRUAAPEBKY-KKMKTNMSSA-N 462.412 4.660 30 1 JJEF C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(OCc2ccccc2)c1 1857770512 ZFWINYGMOBCQFT-RUZDIDTESA-N 461.514 4.944 30 1 JJEF CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1C 100493599 ZUVSQERZYUJWNU-MYXKAAJQSA-N 458.514 4.814 30 3 JJEF COc1cc(-c2nc3ccccc3c(=O)n2C/C(O)=N/c2ccc(C)c(F)c2)cc(OC)c1OC 34855197 AMFCILAFWAXTBE-UHFFFAOYSA-N 477.492 4.825 30 1 JJEF Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(C#N)cc5)C4)n3C)cccc2n1 49090008 CLLQEXUCEWAACY-RBISFHTESA-N 480.641 4.966 30 1 JJEF COc1ccc(CN(Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)cc1OC 82051256 OIAIVSIIVUZNCT-CISJARJBSA-N 495.616 4.826 30 1 JJEF CNCC1(Oc2cc(CC/C=C/C(=O)CCc3ccc(O)c(OC)c3)ccc2O)CCCC1 85597120 FGOJWYPKNHIIKC-XBXARRHUSA-N 453.579 4.708 30 1 JJEF biogenic,in-vitro CCCc1cc(C)c(-c2nnc(COC)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 149997485 PWVNRGYMARODQA-UHFFFAOYSA-N 457.578 4.771 30 1 JJEF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC#N 169695316 HOTAIHKPYKFYBB-XZOQPEGZSA-N 458.539 4.816 30 1 JJEF COC[C@H]1C(=O)O[C@H]2C[C@]1(C)OC[C@H]2[C@@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@@H]3CC[C@@]21C 255261499 QSAFWOIVMCIKKR-UXEAPOJCSA-N 468.634 4.894 30 1 JJEF N#Cc1ccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587202816 GVTLKEPVGGNYDS-HSZRJFAPSA-N 454.486 4.536 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]2(C)[C@@H]1[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1 2356630506 SWPRZDTUYWPDOD-KQWJIOCOSA-N 496.644 4.951 30 1 JJEF C=CC[C@H]1c2ccc(O)cc2CC[C@H]1NCC1CCC(CNS(=O)(=O)c2ccccc2)CC1 13804536 PAQODBFVSXXTHF-POJDZPRESA-N 468.663 4.741 30 1 JJEF CC(=O)OC(C)(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O 33902690 OHPVFSRTGKOAHP-FPCGACKZSA-N 477.601 4.528 30 1 JJEF endogenous,in-man CC(/C=C/CCCO)=C\[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C#CC(=O)O1 103240920 XDKFNUGQULIHQD-YGVMLRLYSA-N 485.646 4.870 30 1 JJEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1 103886758 JZRGZVIHNCOPIV-VGBAHMACSA-N 462.546 4.872 30 1 JJEF 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@H](C)[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O 137716258 UMSYQURYUZUJHN-UXUTUQPQSA-N 486.649 4.714 30 1 JJEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)nc3)CC2)cc1NC(=O)c1ccc(NC(C)C)nc1 150219896 OCEQPEPKSHSIOE-UHFFFAOYSA-N 482.588 4.749 30 1 JJEF O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1)NO 169311360 WPUMMIJDKOEGAE-MNTLFOFUSA-N 489.959 4.760 30 1 JJEF COC(Cn1c(SCC#N)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CC2)c1)OC 299867239 PZILHQVGAVFRNS-UHFFFAOYSA-N 453.543 4.560 30 1 JJEF COc1cc2c3c(c1)O[C@]1(C[C@]4(C)C(=O)CC[C@H]4[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]41)[C@@H](C2)C3=O 587446900 HRFHILFUPCFBRT-OCJUXHLASA-N 460.570 4.892 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Nc1ccccc1)=CC(=O)c1ncccc12 587740226 DEJYCQLGEFENOX-SHACYNPGSA-N 464.338 4.953 30 1 JJEF CCc1cc(I)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895246 NKPPJPCETFJAAB-UHFFFAOYSA-N 472.153 4.871 30 1 JJEF COC(=O)c1ccc(C2=CC(=O)C=C[C@]23c2ccccc2C[C@@H]2CN(c4ccccc4)CCN23)cc1 962633351 LPIHNNKTHHUZHQ-NEEKEDPPSA-N 476.576 4.638 30 1 JJEF CC1=C(C(=O)OCc2cccnc2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 1857774625 PIWXGIRXSJMGHN-NRFANRHFSA-N 453.336 4.555 30 1 JJEF C#C[C@H](O)CCCCCCCCC#C[C@@H](O)C=C[C@@H](O)C#CCCCCCCCC[C@@H](O)C#C 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PQKSFMXVANMBEW-UHFFFAOYSA-N 467.525 4.548 30 1 JJEF CCCCCCCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1 43531601 YDGRCPPTKAIXMZ-UHFFFAOYSA-N 454.593 4.892 30 1 JJEF CCCCCCCO[C@@H]1[C@@H](O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccc(OC)cc3)O[C@H]21 44220502 RTJFNUTTWYKJTC-PYFBZWTESA-N 486.605 4.767 30 1 JJEF COc1ccc(/C=C/C(=O)c2ccccc2N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)c(OC)c1 73223085 YESNACADDXYHCS-RVDMUPIBSA-N 480.542 4.623 30 1 JJEF CC1(C)CC=C(c2cc([C@H]3C[C@@](C)(CO)O[C@@](C)(CO)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 168522655 QELCUZODUVQCJI-CTYOKLAQSA-N 492.620 4.523 30 1 JJEF CN(Cc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587171356 WYBGESDDFXSUOV-UHFFFAOYSA-N 455.355 4.560 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1COc1cccc(C(=O)O)c1 587879195 MCVRHDOHYSTQEA-UHFFFAOYSA-N 468.336 4.981 30 1 JJEF CCOC(=O)[C@@H](C)Sc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897346 YPCHRFSALTZRPF-OAHLLOKOSA-N 450.387 4.748 30 1 JJEF C=C[C@]1(c2ccc(OC)cc2)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963776009 KTYPPMDPNPGACF-PMERELPUSA-N 496.563 4.891 30 1 JJEF COC(=O)c1cc(C#N)ccc1[C@@H]1C(C(C)=O)=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772646912 QORCQWFYHKOYOE-OAQYLSRUSA-N 471.435 4.840 30 1 JJEF CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)c(C)c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 1857612457 LXJDTUACYLEVBY-PFQQOQBSSA-N 474.509 4.727 30 1 JJEF C#CCCCC(=O)N1CCN(c2cc(Nc3ncc(/C=C/c4cccc(F)c4)s3)nc(C)n2)CC1 1911579219 NRAMCQQQJOMLHN-ZHACJKMWSA-N 490.608 4.747 30 1 JJEF CC(=O)O[C@@H]1C=C[C@@H](C#Cc2ccc(C(C)(C)C)cc2)O[C@@H]1COC(=O)NCc1ccccc1 199721113 MOQLGYVWVICVSX-TWJOJJKGSA-N 461.558 4.517 30 3 JJEF CC(C)(C)C(=O)c1ccc(C(=O)O/C(=N\OCCO)c2ccc(C(=O)C(C)(C)C)cc2)cc1 2014111 NLCGTLYFINISRG-VYIQYICTSA-N 453.535 4.672 30 1 JJEF CCCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1 3190532 ZJIXQBUMCMCDJO-NSIFAMOJSA-N 451.522 4.615 30 1 JJEF biogenic CNC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(OC)cc(CCC#N)cc1OC 653827948 VNINXAWDWLVWAQ-UHFFFAOYSA-N 471.517 4.509 30 1 JJEF CCN(CC)CCOc1ccc(/C=C/C(=O)c2ccc(OCCN(CC)CC)cc2O)cc1 1857552748 SKZQXYZAXPCLLM-LFIBNONCSA-N 454.611 4.730 30 1 JJEF COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)/C=C/C(=O)c2ccc(C)cc2)C(C)C)cc1 1857614434 QTNSHHDKLYQCRG-YFDWJFFGSA-N 450.579 4.636 30 1 JJEF N#CCCN(CCC#N)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc(C#N)cc1 82158553 CUPZGBPASTXUJW-UHFFFAOYSA-N 483.963 4.593 30 1 JJEF O=C(NO)[C@@H]1c2ccc(Oc3ccccc3)cc2CCN1S(=O)(=O)c1cc(Cl)ccc1Cl 95587132 AJAHTKZXCRUIAR-NRFANRHFSA-N 493.368 4.579 30 1 JJEF C#CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CC4CCOCC4)c3)nc2c1 219339506 QTLLHDXOVYFXTM-UHFFFAOYSA-N 483.572 4.708 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)nc1OCc1ccccc1 587881163 HXJFYIHPOPSGCR-UHFFFAOYSA-N 460.748 4.726 30 1 JJEF CC(=O)[C@]1([C@]2(C)c3ccsc3CCN2Cc2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc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c1ccsc1 13816998 DITXYOAYSZXYPD-MHZLTWQESA-N 482.646 4.591 30 3 JJEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc([C@@]4(O)C[C@H]5CO[C@@H](C4)O5)n3)cc2c1 3809194 LBKHEHIDDIEBSX-ZDJNHPEVSA-N 454.482 4.668 30 1 JJEF Cc1cc(C)c(S(=O)(=O)/N=C(\N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)c(C)c1 13559236 RBDSMVUZBCAAEN-JOCHJYFZSA-N 481.021 4.772 30 1 JJEF Cc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCOCC1 40940603 ZUWINFKFSSETPQ-UHFFFAOYSA-N 459.575 4.869 30 1 JJEF CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)n1 73295005 LRNBWPLDLRHDDO-UHFFFAOYSA-N 456.598 4.530 30 1 JJEF CCCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N\c1cccc(C(C)=O)c1 96910654 CBIAFBQHCWHVIS-WBYAUDGUSA-N 466.559 4.845 30 1 JJEF CCCCCCOc1ccc(N2C(=O)C[C@H](S/C(N)=N/N=C(/C)c3cccs3)C2=O)cc1 100566946 DXVAKFMLUVWDMR-HBAFHOPNSA-N 472.636 4.811 30 1 JJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OCc1ccc(OC)cc1)[C@@H]2c1ccc(C)o1 101482586 JGLZCHMYOFLXJB-QNGLJONJSA-N 479.529 4.793 30 1 JJEF CC(C)Sc1sc(C(=O)NCCSCC(=O)O)c(-c2ccc(Cl)cc2)c1C#N 103301055 SBACLFBTYLAXPK-UHFFFAOYSA-N 455.026 4.988 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12 587889842 CELMLUOWNNVJKN-UHFFFAOYSA-N 467.308 4.923 30 1 JJEF Cc1cc(-c2ccccc2)nc(OC[C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1C#N 962662612 ISUNULGZQDIKBV-IHLOFXLRSA-N 492.579 4.870 30 1 JJEF C=C(C)C(=O)N(Cc1ccc(Br)cc1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1857642758 OAPLAEKSEFJAGL-DHZHZOJOSA-N 474.351 4.620 30 1 JJEF Cc1cccc(C[C@]2(C)CC(S(=O)(=O)c3ccc(F)cc3)=C(c3ccc(C(N)=NO)cc3)O2)c1 1857763166 CTDNBOQRIWHZKR-AREMUKBSSA-N 480.561 4.793 30 1 JJEF CCCCCCN(CCCCCC)C(=O)C[C@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1 40430350 CEMCRRRLXKGVAK-XFAFFCHDSA-N 461.643 4.846 30 1 JJEF N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)CC2)nc1 40431124 HHXPOXSFJXKWIY-UHFFFAOYSA-N 474.490 4.833 30 1 JJEF C=CC(=C)CC[C@@]1(C)[C@@H](C)CC[C@]23[C@H](C[C@H](OC(C)=O)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O 96914957 CCKILWOWDZILRL-VRQSGIKBSA-N 462.583 4.698 30 1 JJEF CCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2O[C@H](C)[C@H](O)[C@@H]2O)cc1F 254091727 CYDFAUMGIFQYHF-LKFPXLSTSA-N 469.642 4.915 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Nc1ccccc1)=CC(=O)c1ncccc12 587742308 KLKVXBCTEYANBZ-JBEBIEQOSA-N 464.338 4.953 30 1 JJEF O=C(/C=C/c1cccc(CN=c2cc3c([nH]c4ccccc43)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)c1)NO 1857551838 MIZRPIDUSWDEDH-MDWZMJQESA-N 479.496 4.844 30 1 JJEF Cc1nc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)ccc1F 1857582184 ITZGBKIILNGMDE-UHFFFAOYSA-N 466.463 4.979 30 1 JJEF CC(=O)Nc1ccc(-c2nc(Nc3ccc(OCCCCCC(=O)NO)cc3)ncc2C)cc1 1857649105 FSLUEQJJIBVKMI-UHFFFAOYSA-N 463.538 4.599 30 1 JJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](Sc1ccc(F)cc1)C1=CCOC1=O 1857770020 FIEFGFVRIROXFD-AHXXJLMOSA-N 460.611 4.902 30 1 JJEF Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1CC#N 13801630 KMHLVJAMVJZVMR-UHFFFAOYSA-N 478.983 4.742 30 1 JJEF CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2ccc(C(F)(F)F)cc2)o1 28572227 VRNYUIQXEUJAKP-WGOQTCKBSA-N 451.426 4.571 30 1 JJEF Cc1ccc(C(=O)/C=C/c2cc3cc(C(=O)N4CCN(C)CC4)c(=O)oc3c3ccccc23)cc1 73160718 JUVNNWWLECOXBK-VAWYXSNFSA-N 466.537 4.538 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)c1 587904776 WWNXUOLCHWYAOJ-RTWAWAEBSA-N 455.938 4.784 30 1 JJEF CCc1cc2c(cc1N1CCC(N(C)C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653765610 RELKPWKEMLCROD-UHFFFAOYSA-N 482.628 4.772 30 1 JJEF N#Cc1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O 1857764521 VODWCRRCTGMKPI-UHFFFAOYSA-N 469.682 4.519 30 1 JJEF CCOC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 2356396107 AXIFNPRFDIZFNM-GLPGIUONSA-N 484.633 4.821 30 1 JJEF COc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCCC2(O)CCC2)cc2cc(C#N)ccc21 71330703 JZHOGDSTTRGANB-UHFFFAOYSA-N 471.479 4.624 30 1 JJEF Cc1cccc(CN/C(CCCCc2ccccc2OCc2ccccc2)=C2\C(=O)O[C@H](CO)C2=O)c1 169342493 NKCGVZGLFPXKML-XBKCOONKSA-N 499.607 4.818 30 1 JJEF CN1CCC[C@@H](/N=C/[C@H](C=N)c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)C1 221248169 DGIVCIPUNPRUQJ-NDTIDOSKSA-N 499.541 4.583 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(Cl)ccc1Oc1nc(N)c(C#N)cc12 587698836 OQMORGGNDKDANH-STFLBKPXSA-N 485.744 5.022 30 1 JJEF CN1C(=C2C(=N\Nc3ccccn3)\c3ccccc3N\2C)/C(=N/Nc2ccccn2)c2ccccc21 653829392 OOAPDYKDDJVMIW-RGZSMEHUSA-N 472.556 4.920 30 1 JJEF COc1cc2c(cc1OC)[C@]1(CCCCc3ccc(B4OC(C)(C)C(C)(C)O4)cc31)N(C)[C@H](C)C2 962633420 TWHDJRNDAYIFBA-SONOPUAISA-N 477.454 4.849 30 1 JJEF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2cc(F)c(F)c(F)c2)(c2ccccn2)N1 962694414 GYSDLTKPDJQSMF-DYESRHJHSA-N 470.344 4.548 30 1 JJEF CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(C#CCOc5ccccc5)cc4)n[nH]c2-3)CC1 28641413 MMCOKUBULGTWGC-UHFFFAOYSA-N 474.608 4.826 30 1 JJEF CC(C)[C@H](NC(=O)c1cccc(/N=N/c2ccccc2)c1)C(=O)N[C@H](C=O)Cc1ccccc1 28651929 WFAOKGOTVZSUOV-GYLQMTOVSA-N 456.546 4.783 30 1 JJEF CCCCCCCCCCCCc1cccc([C@@]2(O)NC(=O)c3c[n+](CC(=O)OCC)ccc32)c1 64415780 PMTSWRXJWJFBSU-LJAQVGFWSA-O 481.657 4.937 30 1 JJEF Cc1ccc(S(=O)(=O)CCc2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O 73165439 ZJNNSNMEIQYWSP-UHFFFAOYSA-N 468.958 4.528 30 1 JJEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc(F)cc3)cc2c1=O 102889673 RIDWFFQGIFJNQQ-ROTLSHHCSA-N 491.446 4.616 30 1 JJEF C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NCCCOC(C)C)nc23)c1 167453731 VDWZYMYYANRJAB-UHFFFAOYSA-N 455.518 4.828 30 1 JJEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(F)c3)c(C#N)c2c1 587620734 ZMBLJHAUURJWPM-UHFFFAOYSA-N 466.450 4.563 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2csc(N3CCOCC3)n2)cc1 587897427 CKZAHZCXUPFHNM-UHFFFAOYSA-N 486.424 4.664 30 1 JJEF N#Cc1c[nH]c([C@]2(C(Cl)(Cl)Cl)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963194831 RJBZILASKCWAHJ-IUODEOHRSA-N 487.092 4.771 30 1 JJEF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CC/C(O)=N/c3ccc(C)cc3C)c21 34858457 RICDLLVQMIFTGU-UHFFFAOYSA-N 493.423 4.817 30 1 JJEF COc1ccc(CSc2nc([C@@H](C#N)c3cccc(Br)c3)c(C)c(=O)[nH]2)cc1 103299832 QCABHFNXFOURLM-SFHVURJKSA-N 456.365 4.797 30 1 JJEF N#Cc1cc(O)cc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 587189823 FPCJNCPKFNOPMA-UHFFFAOYSA-N 458.421 4.627 30 1 JJEF Cc1cc(C)c2c(c1)[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1cc(C#N)c(N)nc1O2 587746084 LHXBVKFRKYHDEH-RKNYENMMSA-N 479.353 4.986 30 1 JJEF COc1ccc([C@@]2(C[C@@H](C)C#N)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962921521 BWLRVGZTEYWIJU-LMXXEPQWSA-N 458.514 4.585 30 1 JJEF CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356491133 DGUJVHSRJKNBMS-VXNXHJTFSA-N 455.562 4.830 30 1 JJEF C=C1C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C(=O)O)C[C@H]1O 2356678021 OGGDJTVGRGWLTQ-KJSCOYDZSA-N 472.666 4.707 30 1 JJEF N#Cc1ccc(NC(=S)NCCCNCc2cc(Br)cc(Br)c2)cc1 28455810 NIMXOZQJWXFOTI-UHFFFAOYSA-N 482.245 4.550 30 1 JJEF C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCCO)c1 34246327 AMLKCBXPVBOXAU-UHFFFAOYSA-N 468.553 4.618 30 1 JJEF Cc1cccc(C#N)c1OC(C)(C)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242233 QIRFHKDNAAHHQN-RGXPDPDRSA-N 450.535 4.961 30 1 JJEF C=C(C)c1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1 49808105 WQXBIOGCALFENS-HXUWFJFHSA-N 460.621 4.651 30 1 JJEF Cc1cccc2c(C[C@H](NC(=O)c3ccc(-c4ccccc4Cl)cc3)C(=O)NCC#N)c[nH]c12 82065547 LMJCZLNHTIOYDE-DEOSSOPVSA-N 470.960 4.778 30 1 JJEF C=CCN1[C@H]2CC[C@H]1[C@H]1CC[C@H]2N1[C@H](c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1 103149596 IGIUGSUMLYVBEP-UZSVIBPSSA-N 459.634 4.829 30 1 JJEF CC(C)(C)OC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587881137 OUXSXWDHJLPZAI-UHFFFAOYSA-N 477.344 4.749 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1 587895975 GVBLWFUUANJHHX-UHFFFAOYSA-N 497.403 4.896 30 1 JJEF CC(=O)c1ccc2c(c1)[C@@H](c1ccc(Br)cc1C#N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637281 REUOMJIETMJESA-LEWJYISDSA-N 499.361 4.859 30 1 JJEF CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356491131 DGUJVHSRJKNBMS-RBZQAINGSA-N 455.562 4.830 30 1 JJEF CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(S(=O)(=O)/N=C(\O)OC(C)C)s1 1486123 LIBZHQJJLOPSQZ-UHFFFAOYSA-N 461.609 4.886 30 1 JJEF C=CC(C)(C)c1cc2cc(OC)c3c(c2oc1=O)O[C@H](c1cc(OC)c(O)c(OC)c1)[C@H](C)O3 13370115 BANDPCULXDZVGU-ZSEKCTLFSA-N 468.502 4.889 30 1 JJEF biogenic CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccc(C#N)cc3)C2)cc1 28953787 DKLKCPBMPXJGIT-HHHXNRCGSA-N 462.615 4.769 30 1 JJEF C=CCOc1ccc(CN2CCC3(CC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N3CCCC)cc1 34621349 JJNYBXIEFAYFKB-SANMLTNESA-N 481.681 4.684 30 1 JJEF 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466.530 4.507 30 1 JJEF COCCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2cc(C)on2)cc1 96176832 YXDZDDJQIFDFEE-DEOSSOPVSA-N 476.529 4.800 30 1 JJEF Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1 100455425 FCLRYHDELGLTBN-JBCNATCCSA-N 463.331 4.774 30 1 JJEF C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2cccc(C(F)(F)F)c2)[C@]3(C[C@H]5[C@@H]76)[C@@H]1O 101127771 NFDCSNXKHQJDIU-GFOOIEHZSA-N 485.546 4.677 30 1 JJEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 104097148 KNUWCNUMKZXKFE-DRIQVKQZSA-N 481.570 4.926 30 1 JJEF Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccccc3Cl)CC2)n1 299850129 ANTOVUSEKUPHRS-UHFFFAOYSA-N 490.995 4.926 30 1 JJEF COc1cc(-c2nc3ccc(C#N)cc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995685 MVTUXNBEMUPMIT-UHFFFAOYSA-N 477.318 4.890 30 1 JJEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(N(C(C)=O)C2CC2)=C(Cl)C(=O)c2ccccc21 587460954 LFVZFWPCQRJEQH-SANMLTNESA-N 465.933 4.863 30 1 JJEF 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C[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]312 2356557073 YXXPBOWOTJYHAD-DRQLRUEFSA-N 484.589 4.674 30 1 JJEF CCCCCC=CC[C@]1(O)C=C(Br)C(=O)[C@@H]1[C@H](C=CCCCC(=O)OC)OC(C)=O 2356595536 KJIAAYSMTGAUFU-RRPUWOKSSA-N 485.415 4.553 30 1 JJEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H]([C@H](O)CCCO)C1 2356651383 MGPICXCCZUPHAY-AQCYXBONSA-N 457.699 4.867 30 1 JJEF C[C@H]([C@@H]1OC(C)(C)CC1=O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 2356669768 MFLNMHBYPZIPAL-AUUBKRDLSA-N 498.660 4.745 30 1 JJEF C=C1[C@H]2C[C@H](OC(=O)CC)[C@]3(C)CC[C@H]([C@H](C)[C@H](OC(C)=O)C[C@@H]4O[C@]4(C)[C@H](OC(=O)CC)C2)[C@@H]13 2356761504 MIPIXBIFUCMHPL-QHFYOFOMSA-N 490.637 4.758 30 1 JJEF CCCCCCCCCCCCCCCNC1CCN(CCNC(=O)[C@@H](N)CCCCN)CC1 42808808 AQBZTQCUQKJWQG-MHZLTWQESA-N 481.814 4.704 30 1 JJEF COc1ccc(/C(=C\c2ccc(OC)c(O)c2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 45384527 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30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1cccc(O)c1 82231158 ZAMMVJYLBSWJML-PXNUNSLBSA-N 453.535 4.721 30 1 JJEF COc1cc(Cl)c(-c2nc(SC)nc3[nH]cc(C#N)c23)cc1OCCN1CCC(F)(F)C1 95579528 KQLHYNAGYLGYAW-UHFFFAOYSA-N 479.940 4.600 30 1 JJEF CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]34C[C@@](C)(C(=O)O3)[C@@H](O)C[C@]4(C)CC[C@@]21C 100783346 PTBIPWZVPOYGSK-YUHSLKAOSA-N 484.677 4.978 30 1 JJEF endogenous,in-man CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)c2ccc4c(c2)OCO4)[C@@]13C(=O)O 100929022 MVINOLJLBJYLSP-VOVLEKMCSA-N 494.584 4.887 30 1 JJEF COc1ccc([C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(C(C)C)cc(=O)c2O)cc1 101167065 KLAYFHKDRJSYMZ-QHCPKHFHSA-N 456.494 4.908 30 1 JJEF CO/N=C1/[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N 149216802 IGYTYDLTGAZLER-OLBDUGHSSA-N 483.494 4.656 30 1 JJEF CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)[C@H]1C(=O)O[C@@H]2CCCCCC[C@@H]2C1=O 169714822 VMOMGKUDELVRCK-CXSMSNRLSA-N 494.613 4.934 30 1 JJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2ccc([N+](=O)[O-])cc2C#N)N1 587748292 UGXWWNZMXYPVMH-XUSGNXJCSA-N 455.287 4.782 30 1 JJEF CCOc1c(C#Cc2cc(Cl)ccc2OC)cc(/C=C2\SC(=S)NC2=O)cc1OC 587921475 ZWRNAWHROWXDBG-ODLFYWEKSA-N 459.976 4.645 30 1 JJEF CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1[C@H]2c1cc2ccccc2nc1Cl 653721970 VSTXBQNQBZZEMP-QFIPXVFZSA-N 457.917 4.568 30 1 JJEF COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@H]1NC2(CC2)Cc2ccc(Br)cc21 961617852 XFUPWJZICXIQHA-OAQYLSRUSA-N 470.216 4.525 30 1 JJEF N#Cc1c(Nc2ccc(I)cc2)nc(SCCO)c(C#N)c1-c1ccco1 1857560944 GYCKXVURDKJMLG-UHFFFAOYSA-N 488.310 4.518 30 1 JJEF CCNCc1cc(C[C@@H](C=CC(=O)CCc2ccc(O)c(OC)c2)C(C)C)cc(OC)c1O 2356535620 DTLZLRPCLOLFKK-OAQYLSRUSA-N 455.595 4.797 30 1 JJEF CCCCNS(=O)(=O)/N=C(\O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12 29041451 OMXAYNLRGMUIBT-UHFFFAOYSA-N 456.543 4.759 30 1 JJEF CCCCCCCN1CC[C@H](NC(=O)Nc2ccnc3ccc(OC)cc23)[C@H](C(=O)OCC)C1 49918164 UNXDPGZTKYMSFS-QPPBQGQZSA-N 470.614 4.589 30 1 JJEF 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O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(N1)C(=O)C(Cl)=C(Cl)c1ccccc12 963170570 BDXDEAZBMQMFIA-AUUYWEPGSA-N 476.665 4.930 30 1 JJEF N#Cc1ccc(N2C(=O)[C@@H]3Cc4ccc(C(=O)NC5CCCCC5)cc4N3C2=S)cc1C(F)(F)F 1772657684 AQWPFTUXUBUSQP-NRFANRHFSA-N 498.530 4.702 30 1 JJEF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C#N)(C(F)(F)F)C(F)(F)F)cc2)cc1 1857535101 YNRIGCXLERMOHT-UHFFFAOYSA-N 478.414 4.547 30 1 JJEF N#Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5c[nH]nc5c4)c3c2)cc1 1857566611 WHTYOOSKWPNGMT-UHFFFAOYSA-N 450.893 4.734 30 1 JJEF COc1ccc([C@@H](C(=O)NC2CCCCC2)N2C(=O)C=C(c3ccccc3)C23C=CC(=O)C=C3)cc1C 1857745055 BBDNYHISMFSPFI-LJAQVGFWSA-N 496.607 4.853 30 1 JJEF CC(C)(C)OC(=O)C[C@@]1(C#N)c2ccccc2C(Br)=CN1C(=O)c1ccccc1 12726676 HSPWNAAJZUIAIY-HSZRJFAPSA-N 453.336 4.987 30 3 JJEF C=CCNC1=N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1C(F)(F)F 199430194 PSGMOHBIOZSSOE-NRFANRHFSA-N 461.459 4.980 30 3 JJEF CC1(C)[C@H]2C[C@H](C/C=C/CCC/C(O)=N/S(C)(=O)=O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2 26489044 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962645173 VIJKXMSSUNQYJM-AUSIDOKSSA-N 457.452 4.773 30 1 JJEF O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(C#Cc4ccc(C(F)(F)F)cc4)cc3C2)c1 1772651469 QLUHOEBQXBSPDV-UHFFFAOYSA-N 485.483 4.550 30 1 JJEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 1857547069 DCEYWEYJAURHDY-HNNXBMFYSA-N 453.442 4.561 30 1 JJEF C=C([C@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C 2356726439 LCHQVKGTAJHVHI-VPTOMKHSSA-N 462.715 4.937 30 1 JJEF C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C 256967255 SXYZQZLHAIHKKY-UFUFLPMNSA-N 495.031 4.595 30 3 JJEF in-vitro CCOc1c(C#N)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1 13487793 GGBQAUAEORMQNP-UHFFFAOYSA-N 455.356 4.565 30 1 JJEF Clc1ccc([C@H](Cn2ccnc2)O/N=C/c2ccc(OCCN3CCOCC3)cc2)c(Cl)c1 27551061 PQRODDVLDCNIHF-BATDETSNSA-N 489.403 4.693 30 1 JJEF C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2 100368264 CSYZZFNWCDOVIM-FHJMCPCWSA-N 484.616 4.996 30 1 JJEF in-man CCCCC/C=C\C[C@@]1(O)C=C(I)C(=O)/C1=C/C=C\CCCC(=O)OC 102185810 WBVIHDHLOOPYQN-DJKWDOPVSA-N 472.363 4.972 30 1 JJEF C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)nc4)ccc23)c1 147337229 WHXCYVUSVRUZHI-UHFFFAOYSA-N 499.534 4.837 30 1 JJEF C/C1=C/[C@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C 169307081 QWCWFWSASCMKEX-QJVDTEKWSA-N 464.602 4.738 30 1 JJEF CCNCc1ccc(/N=C(\c2ccccc2)[C@H]2C(=O)Nc3cc(C(=O)N(C)CC)ccc32)cc1 169724192 QUVVMNBAKNEDHR-COLUNPBLSA-N 454.574 4.745 30 1 JJEF C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCn4ccnc4[N+](=O)[O-])cc23)c1 299823714 SUUQUGFBBWLFFH-UHFFFAOYSA-N 472.505 4.717 30 1 JJEF CNC(=O)[C@@H](c1ccccc1)[n+]1ccc2cc(O)c(OC)cc2c1CCc1ccc(C(F)(F)F)cc1 299853786 QAJJYHILVOCABG-AREMUKBSSA-O 495.521 4.981 30 1 JJEF C#CCOC1=C[C@]2(C=C3Oc4cc(N(C)C)ccc4N=C13)CC(=O)c1ccc3c(c1O2)CCCC3 587514924 XRFNEOYGNBACAN-LJAQVGFWSA-N 466.537 4.932 30 1 JJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OCc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 621441644 VPDCEIFSURUYRE-BEHMCVLMSA-N 490.512 4.792 30 1 JJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OCc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 621441646 VPDCEIFSURUYRE-RKIOOEGSSA-N 490.512 4.792 30 1 JJEF C/C=C(\C)C(=O)[C@@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@H]3O[C@@H](C(C)(C)O)CC[C@]3(C)[C@H]1[C@@H]2O 1857550210 DKRLMXICUMBKMK-SXPMMVDJSA-N 488.621 4.656 30 1 JJEF C=C(C)[C@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356851733 QJCJUJHTYQPXFJ-DTBSJQEGSA-N 474.726 4.937 30 1 JJEF C=CCOC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1 12482648 YPDFYJGMGKLULJ-SIKLNZKXSA-N 459.336 4.601 30 3 JJEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc(O)c1 103542576 NDNLFFCQGBGZJD-OULYICIYSA-N 463.530 4.792 30 1 JJEF C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C\C(=N\OCc2ccccc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 169298740 SOTKCMFUVJQYGH-VRQOLCGFSA-N 469.921 4.695 30 1 JJEF C#CCN(Cc1nc2cc(OC)cc(OC)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193567 LZSMUQRFWCZRLA-UHFFFAOYSA-N 467.525 4.964 30 1 JJEF CC(C)(C)OC(=O)N1C[C@H](C#N)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C12CC2 587336132 JDKQUSQBAREXAL-YGNPSHASSA-N 464.493 4.552 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(-c2ccccn2)cn(-c2ccccc2)c1=O 587890708 BNFHAPDXINCMLK-UHFFFAOYSA-N 488.374 4.917 30 1 JJEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(C)c1ccc(OC[C@H]2CO2)cc1 961775211 IWIJLZPDFBNFHQ-KDYSTLNUSA-N 450.579 4.879 30 1 JJEF CC1=C(CC(=O)c2cccc([N+](=O)[O-])c2)[C@]2(c3ccccc3C1=O)c1c(N)ccc3c1CCN2C3 962952561 HXJRVSDRBIAHFY-MUUNZHRXSA-N 465.509 4.578 30 1 JJEF CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(F)cc(F)c1 1857538975 GEULOUADNQVKSL-SNVPWJSWSA-N 490.550 4.569 30 1 JJEF CC(=O)c1ccc(-c2cnc3c(/N=C/O)cc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1 61907232 SDEASRHGIAICAE-UHFFFAOYSA-N 468.513 4.561 30 3 JJEF CCCCCCCCCCCCNc1nc(=O)c2c(ncn2Cc2ccc(OC)cc2)c(=O)[nH]1 43397013 RRYOVRBQIHRCEW-UHFFFAOYSA-N 467.614 4.870 30 1 JJEF C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)CCCC[C@@H](C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 95603136 SVWVSSPUNRWDFH-NWYFZEKISA-N 493.685 4.939 30 1 JJEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4nnc(C)o4)cc3)[C@H]2c2ccccc2OC)cc1 96176393 ZFLGLBRSXLOEOQ-DEOSSOPVSA-N 497.507 4.845 30 1 JJEF C=CC[C@H]1c2ccc(F)cc2CC[C@@H]1NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 299847878 VYJLFWQNAXRRCH-HKDRDPIHSA-N 484.637 4.701 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@@H]4O[C@]43[C@@]21C 299848855 NEYCGDYQBQONFC-FKPMOECJSA-N 466.574 4.629 30 1 JJEF Cc1c(Br)ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c12 587087926 YXNJGLNAIWXTLI-UHFFFAOYSA-N 455.099 4.716 30 1 JJEF C#CCN(Cc1nc2ccc(OCCN(C)C)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190663 MJFCWJOIVXWABL-UHFFFAOYSA-N 494.595 4.888 30 1 JJEF N#Cc1ccccc1C[C@@]1(c2cccc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962896307 BTBALYKEYIKUPV-URXFXBBRSA-N 454.423 4.801 30 1 JJEF CC(=C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@]3(C=O)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C 2356646239 VELIIAYHTAVWLG-VMGHFLAGSA-N 486.693 4.875 30 1 JJEF CC(C)[C@@H]1[C@H](C)[C@H]1C[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]3CC[C@@]21C 2356660738 RSZFVFRVXKODEL-KWIHJUNPSA-N 458.683 4.852 30 1 JJEF COc1cccc(-c2cc(C#N)cc3cc([C@](N)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1 3820259 FBXAUVHISXRYSQ-NDEPHWFRSA-N 459.509 4.836 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC(=O)[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 3978249 MMQONYKUNYFDEI-QZSYFBHSSA-N 484.589 4.785 30 1 JJEF in-vitro CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl 13804346 APQZVRAIKWVZLX-UHFFFAOYSA-O 487.045 4.827 30 1 JJEF CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(/C(O)=N/[C@@H]3CCC[C@H](C)[C@@H]3C)c2c1 34858524 LSWUAXQZZGHJGT-VDVULAQNSA-N 473.639 4.611 30 1 JJEF C[C@H]1CN([C@@H](C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)C[C@@H](C)N1 169701093 QRVDKFYXIGYWDP-OTWHNJEPSA-N 460.626 4.870 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)-c1cc(Br)ccc1[C@]2(O)C(=O)O 587907074 DIBWMNHKZQGFHH-QHCPKHFHSA-N 469.718 4.812 30 1 JJEF O=C1/C(=C\Nc2ncc([N+](=O)[O-])s2)[C@@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccccc21 963106797 LNEXJEBONJFTJH-ZZKIFARHSA-N 473.341 4.940 30 1 JJEF C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(Cl)cc2)nn1 1857769442 JRLHQBYKJZASPE-WJQBNGMASA-N 461.949 4.534 30 1 JJEF C/C(=N\OCCN1CCOCC1)c1ccc(Sc2cc([C@@]3(C)COC(C)(C)O3)cs2)cc1 13743625 RRYQGLOROMFPTP-HWEDYNCSSA-N 476.664 4.970 30 1 JJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1 20190686 GYJIJCRKBVHYAA-FUVHETFMSA-N 463.621 4.806 30 1 JJEF Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1 28372137 UXWAVVXCMUJGHD-UHFFFAOYSA-N 482.602 4.742 30 1 JJEF OCC#Cc1cn2c(-c3ccc(-c4cnc(C5CC5)[nH]4)cc3)cnc2c(NCCCC(F)(F)F)n1 199083496 SLIXJNVGBFXHJA-UHFFFAOYSA-N 480.494 4.762 30 1 JJEF C=C(C(=O)O)[C@@H]1CC[C@H](C)C2=C[C@@H]3[C@@]4(C[C@@]2(C1)[C@@]3(C)O)C(=O)O[C@]12C[C@H]4CC[C@H](C)[C@@H]1CC[C@]2(C)O 653726146 KMWDVNGLTIGTNX-XVJSCAKZSA-N 498.660 4.640 30 1 JJEF N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2ccc(F)cn2)c1 1857568494 MLKYORIAENTJBJ-UHFFFAOYSA-N 452.436 4.671 30 1 JJEF C=CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(-c3cn(-c4ccccc4)nn3)cc12 1857602750 RHDPHWVHKQJREJ-PIFGEPKESA-N 451.574 4.802 30 1 JJEF CC(=O)O[C@@H]1CC(C)=C[C@@H]2[C@H](OC(=O)C(C)C)[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@H]2[C@H]1C2(C)C 2356427850 OXHNPNFVGWAXDM-HHQIFJSLSA-N 488.621 4.581 30 1 JJEF C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)[C@@H](C)CC)C[C@H]12)[C@H](OC)O[C@@H]3OC(C)=O 15156086 RGZKHYXCYJSLDP-JRHDJJGLSA-N 490.637 4.698 30 1 JJEF Cc1cc(NCc2cnc(C)n2Cc2ccc(C#N)cc2)ccc1S(=O)(=O)c1ccccc1 26985097 BUKGDCHDYIJODA-UHFFFAOYSA-N 456.571 4.865 30 1 JJEF C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 100524234 CSYZZFNWCDOVIM-OVTVBSMLSA-N 484.616 4.996 30 1 JJEF in-man C[C@H](C#N)c1cccc(-c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)c1 587188920 WSDKZVBPMQADRW-OAQYLSRUSA-N 492.627 4.899 30 1 JJEF N#Cc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc1N 587248557 BEQOIJYEGRHTAS-UHFFFAOYSA-N 488.459 4.966 30 1 JJEF CC(C)(C)OC(=O)N1CC[C@H]([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587343332 JUWJYUGTVMEKLR-VAQYAFAPSA-N 466.509 4.800 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C 587918979 DHMVNZMPVLTIIO-MRXNPFEDSA-N 481.957 4.587 30 1 JJEF Cc1nn(C)cc1C(=O)C[C@]1(C(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194507 NAQPTGBFFDBNTB-ISKFKSNPSA-N 452.480 4.882 30 1 JJEF O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCCC[C@H](F)CF)cc1)NO 1857574738 RUCZCNUZADWMES-FQEVSTJZSA-N 470.557 4.815 30 1 JJEF N#CCCCn1c(Cn2c(=O)n(-c3ccncc3F)c3ccncc32)cc2cc(Cl)ccc21 1911581621 PLWZTGSUZUBGEU-UHFFFAOYSA-N 460.900 4.681 30 1 JJEF C=CC(C)(C)OC(C)(C)[C@@H]1COc2ccc(C=C[C@@H](OC)[C@H](C)C(=COC)C(=O)OC)cc2O1 2356434099 FEXWXCMGNYKWHN-JLGINSKQSA-N 474.594 4.954 30 1 JJEF C=CC(C)(C)OC(C)(C)[C@@H]1COc2ccc(C=C[C@H](OC)[C@@H](C)C(=COC)C(=O)OC)cc2O1 2356434101 FEXWXCMGNYKWHN-XZOYJPPVSA-N 474.594 4.954 30 1 JJEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C(=O)C[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1 2356475559 IKQSEHZTWFSWDZ-VCKKTJPHSA-N 470.650 4.915 30 1 JJEF C=C[C@](C)(O)CC[C@@H]1C(=C)[C@H](O)C[C@@H]2C(C)(C)C[C@H](OC(=O)C(C)=CC)C[C@]12COC(C)=O 2356674587 NTBUNIPLWOGODD-HPNOHPCFSA-N 462.627 4.504 30 1 JJEF C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@@H](c2ccc3cccnc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O 26659292 VJSBAXNETLHRTF-IQQGCHGISA-N 497.632 4.530 30 1 JJEF C=CCCC(=O)O[C@@H]1[C@H](O)c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC1(C)C 26839007 VYQIMABXRZXEIL-VSGBNLITSA-N 487.552 4.936 30 1 JJEF O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95873716 JPEXCUQWYOSJCT-ZGIBFIJWSA-N 483.587 4.682 30 1 JJEF N#Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5ccccc5F)C[C@@H]34)cc2)c1 95877253 VQSQQTWXMLMOML-ZGIBFIJWSA-N 455.577 4.789 30 1 JJEF CCCCCCCCCC/C=C/CCC[C@@]1(C)OC(=O)[C@H](CN2C(=O)CC[C@H]2C(=O)OC)[C@@H]1O 166462669 RJWAXRBINWCTDA-KXGGSGJBSA-N 479.658 4.700 30 1 JJEF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CCc2cc(F)c(F)cc2C1 169700358 NJVVZQHCISHVOM-SXOMAYOGSA-N 456.496 4.579 30 1 JJEF COc1cc(C#N)cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC(F)F)CC2)C3)c1 169708762 DZGFZIMDVXHKMA-GMLZKYASSA-N 464.516 4.943 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1Oc1ncccc1C(=O)O 587893728 AUJKQVSJTCBMBO-UHFFFAOYSA-N 473.287 4.728 30 1 JJEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(Br)c1NC(=O)C(F)(F)F 587912241 DGONSLKUTTUITK-UHFFFAOYSA-N 490.659 4.798 30 1 JJEF CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](OC(=O)C=Cc4ccccc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C 2356346415 QWCWFWSASCMKEX-UCDUQNTRSA-N 464.602 4.738 30 1 JJEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4cc[nH]c4c3)C[C@H]1C)C2=O 2356645987 LUSUNPFDGRNCFJ-OIRASMEMSA-N 452.894 4.757 30 1 JJEF COC=C(C(=O)OC)[C@@H](C)C(=O)C=Cc1ccc2c(c1)OC(C)(C)[C@H](OCC=C(C)C)CO2 2356720857 LWBKOKRQZNTVSZ-HOYKHHGWSA-N 458.551 4.510 30 1 JJEF C[n+]1c(-c2ccc(/C=N/N=C/c3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21 17222042 ISNMQDICSNHRFU-GKTLAHRSSA-N 470.580 4.628 30 1 JJEF Cn1cncc1[C@@](O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1 38481432 NOCAUXIJQHYHJE-SANMLTNESA-N 450.454 4.897 30 1 JJEF Cc1[nH]n(C(C)C)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 40950495 QLFRHAHRESFSML-QHCPKHFHSA-N 461.484 4.556 30 1 JJEF COc1ccc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1 95584990 DUQGOCRLARVJPH-UHFFFAOYSA-N 464.528 4.678 30 1 JJEF N#Cc1c(-c2ccccc2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N 103134048 SKHWJZOJQIJVNM-DPNNOFEESA-N 481.519 4.576 30 1 JJEF Cc1ccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)nc1 103290301 ICGUPQUGQUQVJN-AKFGGTECSA-O 464.630 4.708 30 1 JJEF C=C[C@](C)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](O)[C@H]1O 238759154 OQIAGWYIHSVUMP-KZULOBMKSA-N 464.643 4.537 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(F)c1I 587896048 ZKQGZSPBIMYFIE-UHFFFAOYSA-N 480.079 4.587 30 1 JJEF COc1cccc(COC2=COC(CO)=C[C@]23c2ccccc2CCN3[C@@H](C#N)c2ccccc2)c1 963197277 SJJKACBEOKKZRI-JDXGNMNLSA-N 480.564 4.978 30 1 JJEF N#Cc1ccc(N2CC(CN3CCC([C@@]4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1 1857547513 TUXUFVPCUVQKJJ-SSEXGKCCSA-N 454.662 4.938 30 1 JJEF CCCCCCCCC=CCCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O 2356333932 XWEOAXMZNJVODZ-GSDHBNRESA-N 483.646 4.785 30 1 JJEF COc1ccccc1N1CCN(CCCCCNC(=O)c2cccc(C#Cc3ccccc3)c2)CC1 28869026 UBFCDXVLKFOOGL-UHFFFAOYSA-N 481.640 4.817 30 1 JJEF N#CC(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)(c1ccccc1)c1ccccc1 66259446 XNZAVCHHUHEIPW-UHFFFAOYSA-N 464.613 4.705 30 1 JJEF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1OCC#N 587538706 FWZHEHLFJXMXRP-KNQAVFIVSA-N 482.286 4.769 30 1 JJEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3C)c(C#N)c2c1 587620918 KETPUSNAKPTTEY-UHFFFAOYSA-N 462.487 4.733 30 1 JJEF 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)c1[nH]c2cccc(F)c2c1O 587634309 UZZAZWBYFMSPEX-JSIHZEEXSA-N 483.555 4.817 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(Cl)ccc1Oc1nc(N)c(C#N)cc12 587696347 KAEOPYTWJXIDIF-MGUXCZDKSA-N 485.744 5.022 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)c(C(=O)O)cc(Br)c1Cl 587877104 UKKBEZBFJOYHOD-UHFFFAOYSA-N 491.552 4.524 30 1 JJEF C#Cc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)c(F)c1 963797039 WAQSQLIMQDKUAF-HHHXNRCGSA-N 482.511 4.663 30 1 JJEF N#Cc1ccc2c(F)cc(Oc3ccccc3OCCn3ccc(O)nc3=O)c(Cl)c2c1 1772640053 OYTDMRWGJVBZTC-UHFFFAOYSA-N 451.841 4.638 30 1 JJEF CC(=O)Nc1ccc(N)cc1-c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCCC2)cc1 1911582303 WFQFOOBCJXZMNE-UHFFFAOYSA-N 486.572 4.854 30 1 JJEF C=C([C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C 2356726437 LCHQVKGTAJHVHI-UQMZXIRDSA-N 462.715 4.937 30 1 JJEF CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](O)[C@H](C)C[C@@]3(OC(=O)C=Cc3ccccc3)C1=O)C2(C)C 2356735749 OMBNGHNNZSKBRK-NHDVHVSDSA-N 464.602 4.738 30 1 JJEF O=C(CCCCCCNC(=O)c1cn(-c2ccc(Br)cc2)c2ccccc12)NO 13490077 XIQDMHJKXUDNDO-UHFFFAOYSA-N 458.356 4.579 30 1 JJEF CCCN(CCC)C(=O)c1ccc(/C(=N/c2ccccc2OC)N2CCN(CC)CC2)cc1 29471833 DUBXSCIWZMLHRU-SGEDCAFJSA-N 450.627 4.673 30 1 JJEF C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1)C1CC1 96907020 GMADFBMFYJCBAO-AWEZNQCLSA-N 486.544 4.978 30 1 JJEF C=CC(C)(C)c1c(O)cc(O)c2c1O[C@@]13C[C@H]4[C@@H](C=C1C2=O)[C@@](CC=C(C)C)(OC4(C)C)C3=O 154877883 WNZOVBCBFYFAQY-UUJLZIPPSA-N 464.558 4.924 30 1 JJEF CCCC1=CC(=O)C=C2CC[C@@H]3[C@@H]4C[C@H](C)[C@](OC(=O)CC)(C(=O)O)[C@]4(C)C[C@H](O)[C@]3(F)[C@]12C 253637179 SCKLKYBJRUIRCX-BQIIERGQSA-N 476.585 4.550 30 1 JJEF 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30 1 JJEF C=C[C@](C)(CC[C@]1(C)C2=CCCC(C)(C)[C@@H]2CC[C@@H]1C)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1OC(C)=O 2356544468 QCRMBEPWHHSLBG-QPQONUNOSA-N 478.670 4.925 30 1 JJEF CO[C@H](C)[C@H](C=CC=Cc1cccc(O)c1C(=O)Oc1ccccc1O)C(=O)C(C)=C[C@H]1O[C@@H]1C 2356690326 SWTFYUUPAJQCHB-HDKOVMQUSA-N 478.541 4.840 30 1 JJEF CCCCCCCN1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc23)[C@H](C(=O)OCC)C1 49918165 UNXDPGZTKYMSFS-ZJSXRUAMSA-N 470.614 4.589 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(O)c(OC)c1 82231033 NKSCAALPXUCEOB-WARCPMBTSA-N 483.561 4.730 30 1 JJEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(F)ccc1Oc1ccccc1 95581766 KNKZNBAUAOCDGA-UHFFFAOYSA-N 468.491 4.934 30 1 JJEF COc1ccc(NC(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(C#CCC(C)C)cc2)[C@@H]3CO)cc1 95875535 KWABQMVVYZLQHG-OZNIXHKMSA-N 475.633 4.549 30 1 JJEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4ccc(I)cc4)[C@@H]3C[C@H]12 103203007 XGDMBRRQKGSEFG-JYGDGKKESA-N 480.342 4.761 30 1 JJEF 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C[C@]1(c2c(N)c(C#N)cn2-c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343524 UFMBXRUVXZXPGP-KCWPFWIISA-N 498.470 4.958 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(F)cc1I 587895575 SUYCPMVATQWDOE-UHFFFAOYSA-N 480.079 4.587 30 1 JJEF COc1ccc2c(c1OC)[C@]1(C(Cl)=C(NCc3ccccn3)C(=O)c3ccccc31)N(C)[C@@H](C)C2 962573785 OBAIGPXSAXXAGJ-YMGMXPECSA-N 490.003 4.655 30 1 JJEF C=C(CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@]3(C)C[C@H](O)[C@H](O)[C@@H](C)[C@@H]3CC[C@]12O)C(C)C 2356456097 RCNRBDGMWATDJW-VOAWINTOSA-N 462.715 4.937 30 1 JJEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@]1(C)C[C@H]3OC(=O)[C@@]3(C)C[C@]21O 2356610987 FARDJVHVELJYJS-WEPQIBEKSA-N 484.677 4.978 30 1 JJEF CCCCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)c(C)c1 28710514 RZRVLWVDEUKRED-UHFFFAOYSA-N 455.920 4.731 30 1 JJEF CN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)[C@H]1CN(c2ccccc2)C(c2ccc(Cl)cc2)=N1 29128298 CEZHVSPQTPZNAG-OAQYLSRUSA-N 487.412 4.636 30 1 JJEF CCC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2C1 98185891 IXVSIUVGEQPCIC-UHFFFAOYSA-N 495.627 4.880 30 1 JJEF Cc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)N[C@H]1CCCOC1 150180330 GXTCSPVIXQWQQJ-QFIPXVFZSA-N 478.568 4.577 30 1 JJEF N#Cc1cc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2cc1C(F)(F)F 586959749 LZEUBHYPFLVYTH-MHZLTWQESA-N 456.287 4.956 30 1 JJEF N#Cc1cc(Br)c2nc(-c3cccc(=O)n3CCOc3ccccc3Cl)[nH]c2c1 587063988 HWNFZRVVAJDKAR-UHFFFAOYSA-N 469.726 4.758 30 1 JJEF CC(C)(F)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1Nc1cccc(O)c1 1772581253 UOYZSRSFFJIIKF-OAQYLSRUSA-N 476.487 4.557 30 1 JJEF CCCC=CC(=O)CCc1cc(C[C@H](CCCNC(=N)N)COC)c(O)c(OC2CCCC2)c1 2356353243 KKCLBGJQCMDITG-NRFANRHFSA-N 473.658 4.640 30 1 JJEF C[C@H]([C@@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(C)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C 2356578518 VATICISJQPGSBB-BYOYQGIPSA-N 468.634 4.867 30 1 JJEF CC(C=CC(=O)C(C)=C1C(=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)=CC=CC(C)(C)O 2356639653 YNABNRDQOVXCGQ-SOUVNBMQSA-N 498.660 4.959 30 1 JJEF CC(=O)O[C@H]1[C@H]2[C@H]3O[C@@]3(C)CC[C@H]3[C@@H](C=C(C)C(=O)[C@@]2(OC(=O)c2ccccc2)C[C@H]1C)C3(C)C 2356669029 KXWUYCUPBXTAIE-QERULJQGSA-N 480.601 4.909 30 1 JJEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCc3c[nH]c4ccc(F)cc34)C[C@H]1C)C2=O 2356765272 HHUQVJLCSKASJW-ZBSNKRKSSA-N 498.938 4.617 30 1 JJEF CCCCCCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(=N)N 2356808565 YYFQFIBFRKBCHN-OAQYLSRUSA-N 476.710 4.750 30 1 JJEF Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)cnc21 14955776 FJDHSLHUXADWNR-UHFFFAOYSA-N 465.944 4.961 30 1 JJEF Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(C#N)c3)ccc21 14955821 CXXIJFIKGRRAOQ-UHFFFAOYSA-N 453.933 4.825 30 1 JJEF COc1cc(NC(=O)CCCc2ccccc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 14956106 BUADOSRSXXWIES-UHFFFAOYSA-N 464.913 4.616 30 1 JJEF Cn1ccnc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N 95582794 TXFAXWTUUKEGPC-UHFFFAOYSA-N 471.951 4.662 30 1 JJEF CCN(CC)C(=O)c1cc(C)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1C#N 96271590 PAGYKRBZAXKOAL-UHFFFAOYSA-N 498.992 4.990 30 1 JJEF O=[N+]([O-])c1cccc(/C=N/[C@@H]2Oc3ccccc3C[C@@H]2c2noc(-c3cccc([N+](=O)[O-])c3)n2)c1 103188104 ZNZGMMBKTGICQJ-OYMHRHQWSA-N 471.429 4.717 30 1 JJEF CC1=NC2=C(C(=O)CCC2)[C@H](c2coc3ccc(C)cc3c2=O)/C1=C(\O)OCCOC(C)C 103997639 HWXDJZDCCHDQLD-QPQMVVSWSA-N 451.519 4.878 30 1 JJEF CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3cccnc3C#N)C4)n[nH]c2c1 146249816 OUXDZPGOOLCXHW-UHFFFAOYSA-N 493.546 4.852 30 1 JJEF C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@@H]1C[C@@]2(C)[C@@H](CC(=O)OC)C(C)(C)C1=O 238759610 GRMAXLFTAGYMEP-LKPVTVEZSA-N 470.562 4.562 30 1 JJEF COc1ccc2nc3cc(Cl)ccc3c(N(CCCN(C)C)/C(C)=N/CCCN(C)C)c2n1 299861581 LOHQLJHSZPJBDN-OVVQPSECSA-N 471.049 4.573 30 1 JJEF O=C(CCc1c(-c2ccccc2)nc2cccc3c2c1-c1ccccc1C3=O)ON1C(=O)CCC1=O 587105001 KWXNDDLZQBIHTQ-UHFFFAOYSA-N 476.488 4.653 30 1 JJEF C#CCOc1ccc(Br)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587676228 DEFRNYWVTAHAHD-WLRWDXFRSA-N 453.149 4.986 30 1 JJEF Cc1ccc2cc([C@H]3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)c(Cl)nc2c1 653721951 QQAZLGJVVPDKMS-QHCPKHFHSA-N 471.944 4.876 30 1 JJEF C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O 2356728634 QDYKZRXXERLQAX-FZFHQMBWSA-N 486.693 4.782 30 1 JJEF Cc1ncc([C@@H](OCc2c(-c3cccc(Cl)c3)cc(C#N)c(=O)n2C)c2ccc(C#N)cc2)n1C 13587401 JGXPXXUUXXPAIZ-SANMLTNESA-N 483.959 4.797 30 1 JJEF N#CN/C(=N\Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3OCc3cccnc32)CC1 26568108 GZQIAPWTDCTZET-UHFFFAOYSA-N 470.964 4.547 30 1 JJEF COc1cc2c(cc1CN1CCN(C)CC1)Cc1c(-c3ccc(-c4ccc(O)c(C#N)c4)cc3)n[nH]c1-2 28822299 HGQOPAMOCLATRZ-UHFFFAOYSA-N 491.595 4.648 30 1 JJEF Cc1ccc2c(/N=C(/NC#N)N3CCN(C(=O)c4ccc(Cl)cc4)C[C@H]3C(C)C)cccc2n1 43119215 ZSAPUKPTEUNVQN-DEOSSOPVSA-N 474.996 4.737 30 1 JJEF C=CCOc1ccc(OC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 72183352 CXHYIMIOOYUOLX-QFIPXVFZSA-N 470.013 4.638 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1cccc(Br)c1 82231102 SJJGQQOKCAILRM-TYXHBMPASA-N 476.367 4.854 30 1 JJEF N#Cc1ccc(-c2cccc(-c3nc(C(=O)O)cc4c3[C@H](CCO)N(CC3CCOCC3)C4)c2)cc1 95662841 MXOAFHOLDIHWQI-SANMLTNESA-N 483.568 4.651 30 1 JJEF COc1ncc2ncnc(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)c2n1 166223911 SYTVKKPWFUCOFD-UHFFFAOYSA-N 453.506 4.534 30 1 JJEF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1 586929606 YSODFDHIDBJQNS-UHFFFAOYSA-N 472.014 4.776 30 1 JJEF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc(Cl)nc(C#N)c3[nH]2)c1C 587165811 KSBBXLWXWNACAU-UHFFFAOYSA-N 451.889 4.818 30 1 JJEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@H]3[C@@H](CC#N)C3(C)C)c2c1 587621779 ZOXXUZPXAOMEPS-IIBYNOLFSA-N 468.535 4.847 30 1 JJEF COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c(F)c1F 587892651 WZHDZKQKZOTDDC-UHFFFAOYSA-N 463.105 4.753 30 1 JJEF Cc1ccc(OC(C)(C)[C@H]2OC[C@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c(C#N)c1 27746243 ZFOIWGFSCMNLFS-PLVYOWNPSA-N 450.535 4.961 30 1 JJEF C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cc(Cl)ccc2OC)(c2ccccc2)CC1 253689623 OLGAUVPQCDFVLG-IHRKKFBRSA-N 456.970 4.871 30 1 JJEF CC(C)[C@@H](OCc1ccccc1)[C@@H](C)C=NO[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 254101038 DBEDSIZKWMXGQI-ISRVLWJBSA-N 464.610 4.995 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc(Br)n1 587889896 DZPVKWCGFBRQSC-UHFFFAOYSA-N 476.983 4.624 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@@H](c2ccccc2C(F)(F)F)ON1 587893311 ZBUIWDIAYLBYHE-IBGZPJMESA-N 455.263 4.834 30 1 JJEF COc1ccc(Cl)cc1C#Cc1c(O)c(Br)cc(Br)c1[N+](=O)[O-] 587900226 MRXBJXMPIXCCHR-UHFFFAOYSA-N 461.493 4.887 30 1 JJEF COc1ccc(-c2cc(-c3ccc(F)cc3F)n3c(CN(C)C)cnc3c2C#N)c(OC)c1OC 1772657350 LPWCYGZAHQOKGQ-UHFFFAOYSA-N 478.499 4.906 30 1 JJEF O=c1c2sccc2nc(SC/C(O)=N/C[C@@H]2CCCO2)n1CCc1ccc(Cl)cc1 3059333 VUBPCDHOJKZLQR-INIZCTEOSA-N 464.012 4.582 30 1 JJEF O=C1C(c2[nH]c3ccccc3c2C2=c3ccccc3=N/C2=C2\Nc3ccccc3C2=O)=Nc2ccccc21 101613360 LZGZSWNCEMPXSX-HYOGKJQXSA-N 490.522 4.837 30 1 JJEF C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(C#N)c5)cn3)[C@H]12)COC(=O)N4 169349828 NYABWWWXVURXHW-UHUNTMSWSA-N 483.568 4.726 30 1 JJEF COC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(Sc2nc3ccccc3[nH]2)o1 299868531 RQNRFNOSAPOJTQ-LJQANCHMSA-N 460.515 4.986 30 1 JJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc(Cl)ccc1Oc1nc(N)c(C#N)cc12 587696364 KAEOPYTWJXIDIF-MLMJSJRWSA-N 485.744 5.022 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@H](c2ccccc2C(F)(F)F)ON1 587893319 ZBUIWDIAYLBYHE-LJQANCHMSA-N 455.263 4.834 30 1 JJEF C#CCN1C(=O)[C@@]2(O[C@H](COc3ccccc3)CC3=CCC[C@@H]32)c2c(Br)cccc21 169350131 YUMHUODANKXOKJ-RLSLOFABSA-N 464.359 4.829 30 1 JJEF CCCOC(=O)[C@@]1(OC(=O)CCC)[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 253703255 NZSBJAINKIQSMM-BIQPJLTLSA-N 490.612 4.639 30 1 JJEF C[C@]1([C@H](C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544633 FLFBEDFINDYAHM-VWQFJMCTSA-N 482.414 4.910 30 1 JJEF C[C@H](Oc1cc(/C=C2\SC(=O)[C@H](C)C2=O)c(Br)c(F)c1O)c1cnc(Cl)nc1 1857561340 VSKHHYKZPWNVHT-IUXLOVIZSA-N 487.734 4.697 30 1 JJEF Cn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)n[nH]c3c2)cn1 1911584400 ORJSKSPGDZAPOU-SANMLTNESA-N 460.541 4.591 30 1 JJEF CC1(C)O[C@H]1[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H](O)[C@]24C)[C@@H](O)O1 255233561 MGLJZVUEWDJWMY-IJYWTCSPSA-N 486.693 4.866 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)c2c(c3c1CCC3=O)CCO2 587887810 AYEOZAQEBWPXGB-UHFFFAOYSA-N 493.184 4.530 30 1 JJEF COc1cccc(NC(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)o2)c1 587890585 NDOJDFJPSQLFPA-UHFFFAOYSA-N 457.313 4.558 30 1 JJEF N#CCc1ccc([C@@]2(c3cccs3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)s1 962702881 SWAYLMZTPVICMN-OXQOHEQNSA-N 466.481 4.924 30 1 JJEF COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]21C 2356407334 BDQKZZPCFZMXOD-LRSJAHTPSA-N 478.585 4.787 30 1 JJEF CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)OC 2356871065 XWWNMYFZBOZWKF-AKJBCIBTSA-N 489.996 4.538 30 1 JJEF COc1ccc(C(=O)O[C@@H]2C=CC(=O)[C@@]3(CC(=O)O[C@@H]3/C=C(\C)CCC=C(C)C)C2)c(OC)c1 28567663 CEWKFEZDNNUZBJ-PMMWXCTASA-N 468.546 4.753 30 1 JJEF C=C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O 40567592 UFXIZCQEFAYYDJ-XPLNXOJDSA-N 460.570 4.688 30 1 JJEF Cc1nc(SCC(=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)sc1C 84634059 OWZZHTDHOMLCGR-OKKNSTDLSA-N 489.703 4.655 30 1 JJEF COc1ccccc1NC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO 95874027 SLKWXVVSRMTQQR-UNRZKBSHSA-N 495.623 4.552 30 1 JJEF CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1OC)N=C(C)/C(=C(/O)OCC)[C@H]2c1cccnc1 103875931 PYLQUCKLCGFMFY-TYRHADEFSA-N 490.556 4.644 30 1 JJEF N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc(O)c4ccccc4n3)CC2)cc1Cl 299847876 VXCLLARJZBLHAR-QAQDUYKDSA-N 482.993 4.849 30 1 JJEF CCCCN(Cc1nc2nc(C#N)c(C#N)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193254 WJYPEIBBPOLFBA-UHFFFAOYSA-N 477.528 4.647 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc(C(=O)O)cs2)s1 587897573 KEMCSPFPJJSZSU-UHFFFAOYSA-N 451.356 4.587 30 1 JJEF CC(=N)N=C(NS(=O)(=O)c1ccc(F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 1772640588 MCZKJYUUCOBQRV-JOCHJYFZSA-N 497.983 4.614 30 1 JJEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)Cc1ccc(-c2ccccc2)cc1 3821416 WDDFKXGAVAJHQF-DHLKQENFSA-N 458.583 4.736 30 1 JJEF CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 13760510 BWYBHULDGDXZAO-QISPFCDLSA-N 454.579 4.516 30 1 JJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@H](C)CC[C@@H](O)C(C)(C)[N+](=O)[O-])CC[C@@H]23)C[C@@H](O)C[C@@H]1O 27216230 UFVJSMFUFKQHTE-MXOFRRMKSA-N 461.643 4.960 30 1 JJEF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C#N)c2)CCCCC1 58632359 HDLQUIILQOTKOY-IZZNHLLZSA-N 483.603 4.623 30 1 JJEF CN(C)c1ccc(/C=C(\C(=O)c2ccc(C(=O)O)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)cc1 64532199 CKJCALVWHHVJRK-HZHRSRAPSA-N 483.973 4.943 30 1 JJEF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(C#CC(C)(C)C)c2)c1 169707402 PCAOWCNLRITWOQ-QHCPKHFHSA-N 468.601 4.964 30 1 JJEF CC1=C(C)[C@]2(C#N)C(=O)N3C(=N[C@H](c4ccccc4)N[C@@H]3c3ccccc3)[C@]2(C#N)[C@H](c2ccccc2)N1 299815135 COHWZLUGAVGLBT-KAEMEOOJSA-N 498.590 4.886 30 1 JJEF CCOc1ccc([C@@]2(C=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OCC 587350126 RDMIFWWSSLJLNG-AZGAKELHSA-N 450.462 4.782 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1 587883024 SBUWMQNEHZTIQP-UHFFFAOYSA-N 481.335 4.654 30 1 JJEF COc1ccc2c(c1OC)[C@H]([C@@H](C#N)c1cccc(Cl)c1)N(C(=O)c1ccccc1N)CC2 963154750 MHCRGVRBCIIETG-RDPSFJRHSA-N 461.949 4.986 30 1 JJEF CO[C@H]1C(=NO)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356517902 XZPCNXORIOQSOG-WMTVXVAQSA-N 466.497 4.596 30 1 JJEF COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CCCCC1 13816713 JLSPHXBIJPNTHG-SANMLTNESA-N 483.586 4.501 30 3 JJEF CCOC(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)OCC)c(O)c3)cc2)cc1O 12403167 QXMZLWFAGDVTJK-DPCVLPDWSA-N 460.486 4.952 30 1 JJEF Cc1ccccc1N/C(=N\C#N)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 40934237 PYCOWBKIEGQYCZ-XMMPIXPASA-N 494.020 4.645 30 1 JJEF COc1ccc([C@@]23Cc4cc(C#N)ccc4[C@@H](O2)c2c(c4ccc(OC)cc4oc2=O)O3)cc1 66136649 IZNNSNFQSCWRKD-SQHAQQRYSA-N 453.450 4.589 30 1 JJEF N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccccc2)nc1N1CCC[C@@H](C(N)=O)C1 95591922 OCODRPLPHIBPEH-GOSISDBHSA-N 463.994 4.663 30 1 JJEF Cc1c(Oc2ccc(C#N)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C 95597407 QLFSWYDWDAUAJV-UHFFFAOYSA-N 465.529 4.707 30 1 JJEF N#Cc1cc(-c2ccoc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@@H]5CO[C@@H](C4)O5)c3)cc2n1 100771022 GZOVJNIKHQXVIU-XCRWMPKNSA-N 472.472 4.807 30 1 JJEF N#Cc1cccc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc12 144484474 OOFUKVBGCMGQSN-UHFFFAOYSA-N 453.377 4.705 30 1 JJEF C#CCN(Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3)C(=O)OCC1c2ccccc2-c2ccccc21 587193381 IRLCXWRANSIGOY-UHFFFAOYSA-N 476.536 4.832 30 1 JJEF CC(=O)c1cc2c(o1)[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(Br)=CC2=O 587679308 FUAKQPYVRZVIQQ-RLBGWGEZSA-N 483.131 4.637 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(Br)cn2)nc1 587887246 HHIRNBWLVFHFEV-UHFFFAOYSA-N 475.173 4.923 30 1 JJEF COc1ccc2c(c1OC)[C@](CB1OC(C)(C)C(C)(C)O1)(c1ccc(O)cc1)N(C)[C@H](C)C2 962619567 FLRZCWKVCLZYGD-QUGAMOGWSA-N 453.388 4.622 30 1 JJEF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](COC(F)(F)F)(c2cccc(F)c2)N1 963187364 DJSMOAYHOONXOH-RDJZCZTQSA-N 471.756 4.877 30 1 JJEF COc1ccc(/C=C/C(=O)C2=NN(c3ccccc3)[C@H]3c4cc(OC)c(OC)cc4CCN23)cc1 1857747288 UJGZBBDRNCRHSX-IUKPUOCZSA-N 469.541 4.685 30 1 JJEF Cc1ccc(C#N)c(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c1 13740484 JEPFLJRQSBXCNS-GYOFCRFXSA-N 450.535 4.961 30 1 JJEF CCN(CC)CCC[C@H](C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1ccccc1Cl 40563792 KZHZOQHFZWDJBS-SFHVURJKSA-N 461.025 4.819 30 1 JJEF O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)[C@H]1CCNC1 64485705 MHOOKJHWLQBBTN-RPJLVFAOSA-N 463.353 4.516 30 1 JJEF C[C@@H]1CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)C[C@@H](C)N1 169342017 IPMLLZQULPEWDG-HZPDHXFCSA-N 461.953 4.720 30 1 JJEF CN1CCc2c(Br)cccc2[C@]1(C)[C@H](C#N)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 963280721 OQCKAGQDLIFFBW-PXDATVDWSA-N 481.243 4.759 30 1 JJEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCCN3CCCC[C@@H]3C)cc2)nc1C 1857546080 BAGHJDRXAMFVPT-XEEVIUQISA-N 456.660 4.749 30 1 JJEF CCOC(=O)c1ccc(N=C2SC(=Cc3cc(Br)ccc3O)C(=O)N2C)cc1 1857620630 VKROUOVGDWVKDL-UHFFFAOYSA-N 461.337 4.565 30 1 JJEF C=CC(C)(C)[C@]12C[C@@H]3c4nc5ccccc5c(=O)n4[C@@H](C(C)C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12 2356432743 KQMADIVDSZQPHC-LASNWIGQSA-N 496.611 4.723 30 1 JJEF CC(=O)c1ccc(C(=O)Nc2ccc(CCN3C[C@@H]4COc5ccc(C#N)cc5[C@@H]4C3)cc2)cc1 26182366 NUDYAYZOUXPCOQ-SHQCIBLASA-N 465.553 4.664 30 1 JJEF C=CCN(C)CCN1C(=O)[C@H](OC(C)=O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27734065 OVNZBUBAWDBPKW-DHIUTWEWSA-N 475.010 4.578 30 1 JJEF CS(=O)(=O)/N=C(\O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12 29041408 YADMBOONGRGHEI-UHFFFAOYSA-N 453.333 4.975 30 1 JJEF COc1ccccc1CCNc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2ccc(C#N)cc2)n1 82154442 KZBPSLSPCTZCJF-DVECYGJZSA-N 469.589 4.987 30 1 JJEF CO[C@@H]1C[C@@H]2C=C(C)C=CC=CC(=O)N[C@H](c3ccccc3)CC=CCC[C@@H](O)CC(O)=C2C1=O 254046648 SVXUFHVDTBWOSH-CONSUNNSSA-N 477.601 4.810 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(N)c(C#N)cn2-c2ccc([N+](=O)[O-])cc2)N1 587752542 RNCCIHIOTAMCER-YTEVENLXSA-N 484.329 4.539 30 1 JJEF COc1ccc2c(c1OC)[C@@](CC#N)(c1c(C)cccc1C)N(C(=O)c1ccccc1N)CC2 963142662 QZTJPFDMOBGOMD-MUUNZHRXSA-N 455.558 4.759 30 1 JJEF CC1=CC#CC(=O)O[C@H](/C=C(C)/C=C/CCCO)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1 1857626632 XDKFNUGQULIHQD-DSAMPXKVSA-N 485.646 4.870 30 1 JJEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3c[nH]c4ccc(F)cc34)C[C@@H]1C)C2=O 2356765270 HHUQVJLCSKASJW-NRRJATNASA-N 498.938 4.617 30 1 JJEF C=C[C@](C)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)O[C@@H]1OC[C@H](OC(C)=O)[C@H](O)[C@H]1O 35330176 OQIAGWYIHSVUMP-QTDLMRQBSA-N 464.643 4.537 30 1 JJEF CCCCCCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2c1C(=O)C(=O)c1ccccc1-2 38152177 WUBOCIWDWNLGTL-UHFFFAOYSA-N 481.552 4.906 30 1 JJEF N#Cc1ccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)[nH]c2c1 38942111 AUBVMUJWPOHAEW-UHFFFAOYSA-N 470.404 4.679 30 1 JJEF CC(=C/C=C/C(C)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@](C)(CO)[C@@H](O)CC[C@]21C)/C=C/[C@H](O)C(C)(C)O 169290968 WKAINZFICWJPQH-DDZWEANSSA-N 486.693 4.658 30 1 JJEF CC[S@](=O)c1cc(C#N)ccc1[C@@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2 220075634 SYAKQFKUGWVCQE-VTLMBFNKSA-N 473.476 4.592 30 1 JJEF COC1=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587383684 ZRUNKGKURCVLNQ-FQEVSTJZSA-N 486.368 4.872 30 1 JJEF CCOC(=O)c1nn(C(=O)c2ccc(COc3ccc(Cl)cc3Cl)cc2)c(OCC)c1C#N 587874857 ITOCCVZUYDJSOZ-UHFFFAOYSA-N 488.327 4.904 30 1 JJEF 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N#Cc1ccc(-n2cc(C(=O)Nc3ccc4c(c3)CCN(C3CCC3)CC4)c(C(F)(F)F)n2)cc1 45169078 RECVOCQCQJAPPA-UHFFFAOYSA-N 479.506 4.968 30 1 JJEF CC(=O)N1c2ccc(-c3ccccc3)cc2[C@H](NC(=O)CCCCCCC(=O)NO)C[C@@H]1C 169324316 YTZHQPHGROTYTO-FDDCHVKYSA-N 451.567 4.502 30 1 JJEF CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(=N)[C@@H](C#N)[C@@H]1c1cccnc1 169688709 DMTXEUAQTKVWBB-REWPJTCUSA-N 495.564 4.856 30 1 JJEF C=CCNc1nc(N)c([C@]2(c3ccc(C)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587853855 SBQQCNOBRJSLLH-LFVRLGFBSA-N 487.442 5.359 30 1 JJEF C/C(=C\C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O)CCC[C@@](C)(O)C(=O)/C=C/C(C)(C)O 653886906 HIAUAVCLJAHRLO-QVKVGVRNSA-N 458.595 4.618 30 1 JJEF COc1cc2c(cc1OC)[C@@H](c1ccc(N3CCN(Cc4ccccc4)CC3)c(C#N)c1)N(C)[C@H](C)C2 962633057 SIOURCHSIMUASQ-JPZYQRIQSA-N 496.655 4.863 30 1 JJEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CCC(O)CC2)n2c1nc1ccccc12 1772606765 ISUJGKPTZFBULD-UHFFFAOYSA-N 479.506 4.914 30 1 JJEF CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3ccc(Cl)cc3)S2)S[C@]1(C)c1ccccc1 1857768010 JKOMJVLFAPKKSU-NYXAKURHSA-N 456.980 4.639 30 1 JJEF COCC(=O)Nc1ccc(CO[C@H](c2ccc(C#N)cc2)c2cncn2C)c(-c2cccc(OC)c2)c1 13559194 FWKRIHUCKMGEAT-GDLZYMKVSA-N 496.567 4.858 30 1 JJEF CCCCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 40567760 VOFABRGUARUNEC-IAGOWNOFSA-N 450.304 4.729 30 1 JJEF CCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)N)cc2)cc1 49771206 OHHPMYFHWIOTHI-UHFFFAOYSA-N 460.644 4.859 30 1 JJEF CCC#CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82086130 VTDBWJROEHGHJL-OAQYLSRUSA-N 482.989 4.735 30 1 JJEF CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OCC#N 96176462 ZQXYCMUVYKNSTP-QFIPXVFZSA-N 457.486 4.759 30 1 JJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OCC)c1 103867959 QGFFGHBVSDKASF-DTBMRADHSA-N 450.329 4.925 30 1 JJEF CCc1cc(C)c(NC(=O)O[C@@H]2CCOC2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 149338429 QTDQTPSYPIFCFA-JOCHJYFZSA-N 479.552 4.868 30 1 JJEF Cc1cc(NC(=O)c2ccc(C(F)F)cn2)cc([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1F 223539911 UROOROFDAZOMMK-IFXJQAMLSA-N 478.368 4.550 30 1 JJEF C#CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587677194 JVZFGJBCTBADMJ-WLRWDXFRSA-N 453.149 4.986 30 1 JJEF COc1ccc(Cl)cc1C#Cc1cc(I)cc(C(F)(F)F)c1N 587917356 HWWLZLWRVAMLFX-UHFFFAOYSA-N 451.613 4.954 30 1 JJEF C#CCNC(=O)c1ccc(N2N=C(C)/C(=C/c3ccc(-c4cc(C)c(C)cc4[N+](=O)[O-])o3)C2=O)cc1 653842852 NPHGQQXLLBUDCN-JCMHNJIXSA-N 482.496 4.641 30 1 JJEF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1cc(OC(F)(F)F)cc(B2OC(C)(C)C(C)(C)O2)c1 963607216 JOYOZPJOAOSRBP-JLCFBVMHSA-N 493.331 4.525 30 1 JJEF CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1F 1857544845 JJGHCGAGHCPPMU-SDQZRDCKSA-N 490.550 4.569 30 1 JJEF C=C1[C@@H]2CC(=O)[C@H]([C@H](C)OC(C)=O)[C@@H]2[C@H](C(C)C)[C@H](OC(=O)[C@H](C)CC)[C@@H]1OC(=O)C=C(C)CC 2356405624 ZAHNEGFDQRIZHX-YEVPRTHDSA-N 490.637 4.827 30 1 JJEF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@@H]3C3=COCC3)[C@]12C 2356541022 DQHRAIFEHNKZSV-CBFRQFGDSA-N 454.607 4.753 30 1 JJEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CCC[C@]1(C)O[C@H](C(C)(C)O)C[C@@H]1O 2356798123 OXDWPYUQXXIRBJ-VBOOUTDYSA-N 474.638 4.953 30 1 JJEF CCCCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2ccnc2)n1 36143721 YJWUGOBWIBMKIL-QHCPKHFHSA-N 472.678 4.935 30 1 JJEF Cc1ccc(C(=O)/C=C/c2cc3cc(C(=O)N4CCOCC4)c(=O)oc3c3ccccc23)cc1 73160721 ICSJCOMPEHVRID-ZHACJKMWSA-N 453.494 4.623 30 1 JJEF Cc1cc([N+](=O)[O-])cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587877773 GAOWBMGWYIXNLQ-UHFFFAOYSA-N 456.123 4.683 30 1 JJEF CC(C)(C)OC(=O)NCCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879575 VEFDGXPZMMFIRD-UHFFFAOYSA-N 461.389 4.771 30 1 JJEF COC(=O)c1ccc(Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)o1 587886222 LXQOJUGVZFJQFX-UHFFFAOYSA-N 458.297 4.876 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(F)(F)F 587913804 ISTJBMDVWXNSMX-UHFFFAOYSA-N 457.901 4.942 30 1 JJEF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2c(F)c(F)c(F)c(F)c2F)(C(F)(F)F)N1 962706275 XASYBDSBPPQZMU-BCTVWOGZSA-N 497.235 4.945 30 1 JJEF O[C@@H]1CN(CCC#Cc2ccc(OCCF)cc2)CCc2cc(OCc3ccccc3)ccc21 1857597341 QLWYSAQPDZSCHS-GDLZYMKVSA-N 459.561 4.947 30 1 JJEF CC1=C2C[C@](C)(CO)C[C@@]23O[C@@H]2O[C@]4(C)C5=C(CC[C@@](C3=O)([C@@H]52)C12CC2)C(=O)C1=CC(C)(C)C[C@@H]14 2356441668 AHANYUXVBOKBMV-YJZLNJMRSA-N 476.613 4.590 30 1 JJEF Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C#N)cc3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1 61947025 PLWMIXFDJMNJJI-QPPBQGQZSA-N 450.560 4.572 30 3 JJEF CN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)[C@@H]1CN(c2ccccc2)C(c2ccc(Cl)cc2)=N1 29128297 CEZHVSPQTPZNAG-NRFANRHFSA-N 487.412 4.636 30 1 JJEF C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 473090886 QDYKZRXXERLQAX-CBKWXKALSA-N 486.693 4.782 30 1 JJEF Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C[C@H]2COC[C@@H](C1)N2C(=O)OC(C)(C)C 473149959 KVLGFMVRLPXNIB-JWTNVVGKSA-N 485.972 4.599 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CC(=O)c2ccc(O)cc2O)cc1 587884571 NGWHETZFHNEXJW-UHFFFAOYSA-N 468.336 4.540 30 1 JJEF O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)=C/C(=N/O)c2ccccc21 1857559092 JSEYPRJUIIMUEK-WEHFJGPMSA-N 490.357 4.547 30 1 JJEF CSc1ccc(-c2c([C@H]3CCC(F)(F)C[C@@H]3C(=O)NCC#N)nnn2Cc2ccccc2)cc1 28898038 VSXIBNPUZDZFBP-SFTDATJTSA-N 481.572 4.874 30 1 JJEF CCOC(=O)C1=C(N)Oc2ccc(-c3ccc(C(C)(C)C)cc3)cc2[C@H]1[C@@H](C#N)C(=O)OCC 35079946 YPAREPRLKQASKG-IRLDBZIGSA-N 462.546 4.563 30 1 JJEF CC(=O)Oc1cc(O)c(C(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1CC=C(C)C 40874562 OSMAHDXNHPCYBB-JXMROGBWSA-N 466.486 4.573 30 1 JJEF C/C(=C\[C@H](O)[C@@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@]34CC[C@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C 42851213 USYORMLHRJBQQS-JPQVKDAASA-N 488.709 4.826 30 1 JJEF COc1ccccc1NC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@@H]2C1 95877141 WYTFSBUXHVGTCT-HPUNYJORSA-N 496.611 4.690 30 1 JJEF CCc1cc(C2CC2)c(-c2nnc(COC)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150047904 WJIMZGMGDANJFZ-UHFFFAOYSA-N 469.589 4.949 30 1 JJEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2[C@@H]1[C@@H](OC(=O)[C@H](C)CC)C(=O)[C@H]2[C@H](C)OC(C)=O 238772391 BYRCJNYNONDTTJ-LXRPQVPTSA-N 490.637 4.827 30 1 JJEF N#CCc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587570531 JEPKEPYBSCBSHF-VAVYLYDRSA-N 459.457 4.908 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(C3CC3)cc(C(=O)O)c2c1 587884215 FTSKWCWYJXPBPL-UHFFFAOYSA-N 453.325 4.828 30 1 JJEF COc1ccc(Cl)cc1C#Cc1ncc(I)cc1NC(=O)C(C)(C)C 587917814 UERHGVYFVPDGGT-UHFFFAOYSA-N 468.722 4.733 30 1 JJEF N#Cc1ccc(Nc2nccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 1772627510 UPRIMHNLRGRWTL-UHFFFAOYSA-N 487.385 4.930 30 1 JJEF N#Cc1cccc(NC(=O)[C@H]2CN(c3ccccc3)CC(=O)N2c2ccc3ccsc3c2)c1 1772637933 GJLKPNRVZNNCQE-HSZRJFAPSA-N 452.539 4.633 30 1 JJEF C[C@@H]1CN([C@@H]2CCc3ccc(NC(=O)c4cccc(C#N)c4)cc32)CCN1C(=O)C1CCCC1 1857545462 VDVSECQMRPBUHZ-NIYFSFCBSA-N 456.590 4.521 30 1 JJEF C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2cc(Cl)cc(Cl)c2Cl)cc1OC 29126480 FLQFONMVDBYKNB-QFIPXVFZSA-N 480.775 4.717 30 1 JJEF O=C(CC1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1)Nc1ccc(F)cc1F 34356641 NFXMTXDIZMQSEC-UHFFFAOYSA-N 459.496 4.641 30 1 JJEF C=C(C)[C@@H](O)[C@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 84636091 JRJRXOXXSPJQTA-YOHOQZJISA-N 486.693 4.587 30 1 JJEF C=CC[C@@H]1c2ccc(O)cc2CC[C@@H]1NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 299847398 PAQODBFVSXXTHF-VCKVZLKQSA-N 468.663 4.741 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)NC2CCCCC2)cc([N+](=O)[O-])c1 587882750 LQQAQNHKBGKYNM-UHFFFAOYSA-N 488.371 4.675 30 1 JJEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1nc(S)ncc1C(=O)Nc1cccc(F)c1 587946777 XNSLFDJRWCZPJR-UHFFFAOYSA-N 462.506 4.885 30 1 JJEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CCc1ccccc1)c1ccccc1OC[C@@H]1CO1 963614152 WIQNOJAYUUECPS-GOGYHYQUSA-N 459.586 4.892 30 1 JJEF CCCCCCNC(=O)C[N+](C)(C)CCCCCCCC[N+](C)(C)CC(=O)NCCCCCC 1772584981 LONDTVNFUBNUFD-UHFFFAOYSA-P 484.814 4.873 30 1 JJEF COc1cc(C#Cc2c(-c3cncn3C)n(C)c3ccc(Br)cc23)cc(OC)c1 61949535 YMCBVJVWFZVANH-UHFFFAOYSA-N 450.336 4.758 30 3 JJEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2ccc(C(F)(F)F)n2)cc1 95584475 QXPYGLSYIKVBHE-UHFFFAOYSA-N 491.476 4.812 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@@]21C 142889156 IVHWWYNBMIROCV-YWYRSSFWSA-N 486.605 4.577 30 1 JJEF N#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1 169326073 QVCZALSIORSYCD-SVBPBHIXSA-N 480.612 4.551 30 1 JJEF Cc1cc(C)cc(NC(=O)CN2CCC(Nc3nccc(Oc4c(C)cc(C#N)cc4C)n3)CC2)c1 299852155 OFNLHVXFSKDKPM-UHFFFAOYSA-N 484.604 4.889 30 1 JJEF N#Cc1ccc(-n2cc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)nn2)cc1C(F)(F)F 473126131 ZDTSWELNOMCMMY-UHFFFAOYSA-N 457.290 4.664 30 1 JJEF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OCC#N 587675825 DCBYCKLWNQYMFK-YPMLDQLKSA-N 484.163 4.885 30 1 JJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Nc1ccccc1)=CC(=O)c1ncccc12 587742307 KLKVXBCTEYANBZ-BSEYFRJRSA-N 464.338 4.953 30 1 JJEF CC(=O)Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(C)(C)C)cc1[N+](=O)[O-] 587877356 GRRIIEAGRACDGS-UHFFFAOYSA-N 476.360 4.868 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn(Cc2ccc(Cl)cc2)nc1[N+](=O)[O-] 587885577 PILSNVGBBGWPDX-UHFFFAOYSA-N 477.735 4.510 30 1 JJEF N#Cc1ccccc1C[C@]1(c2cccc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962896321 BTBALYKEYIKUPV-XUZZJYLKSA-N 454.423 4.801 30 1 JJEF Cc1ccc(C2(CNC(=O)[C@H](Cc3ccc(C#N)cc3)NC(=O)Nc3ccc(F)cc3)CC2)cc1F 1857633529 WTPANDPDZQSZHX-VWLOTQADSA-N 488.538 4.726 30 1 JJEF C=CCN1C(=O)[C@@H](CC(=O)N2CCC(c3ccccc3)CC2)[C@]2(C(=O)OCC)CCCCCC=C12 203464836 BYBBXTOFUXOKBG-FUFSCUOVSA-N 478.633 4.825 30 3 JJEF CC(C)Oc1cc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O 28469765 OOFULAOEIYJEPO-UHFFFAOYSA-N 463.669 4.718 30 1 JJEF O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](CS)C(c1ccccc1)c1ccccc1 29308967 RSRFAHTWPLPZSJ-LADGPHEKSA-N 458.583 4.658 30 1 JJEF COc1ccc(-c2ccc(Cn3ccc4c3C(=O)NCC/C4=N\Nc3ccccn3)cc2)cc1 72175285 QRFGQFHWADPGFK-BGABXYSRSA-N 451.530 4.557 30 1 JJEF CS(=O)(=O)/N=C(\O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 84689674 ASLJKABOTWFXQZ-UHFFFAOYSA-N 484.021 4.593 30 1 JJEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)Nc2cc(F)ccc2F)[C@H]1CO 95877713 ZXRVSUNLOJAHME-LIKDZFNVSA-N 474.511 4.909 30 1 JJEF COc1cc(/C=C2\C(=O)c3cc(OC)c(OC)cc3O[C@@H]2c2ccc(O)c(OC)c2)ccc1O 103217584 PEHLVUVKXUHRHQ-HPMURQQHSA-N 464.470 4.532 30 1 JJEF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 169312721 DDYXTGCEUNNQKH-NYYWCZLTSA-N 456.296 4.837 30 1 JJEF CO[C@@H]1C[C@@H]2C=C(C)C=CC=CC(=O)N[C@H](c3ccccc3)CC=CCC[C@H](O)CC(O)=C2C1=O 254047059 SVXUFHVDTBWOSH-JAYJDBRPSA-N 477.601 4.810 30 1 JJEF C=C(C)[C@H](O)CC[C@](C)(O)[C@@]1(O)CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C 255213942 GTRLKOLLAMWWRB-XQWKPYBISA-N 492.741 4.586 30 1 JJEF N#Cc1ccc2c(C(=O)CCS(=O)(=O)c3nc(-c4cccs4)cc(C(F)(F)F)n3)coc2c1 587277643 BTMRTKMIDVRDHU-UHFFFAOYSA-N 491.472 4.888 30 1 JJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1[N+](=O)[O-] 587877529 ONLOABWCTZVUAS-UHFFFAOYSA-N 456.123 4.683 30 1 JJEF Cn1cccc1CN1CCc2sccc2[C@]1(CC#N)c1cccc([N+](=O)[O-])c1Br 962395387 CSNKQDWTSHFHBH-OAQYLSRUSA-N 471.380 4.973 30 1 JJEF Cc1nn(C)cc1C(=O)C[C@]1(C(F)(F)F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963194508 NAQPTGBFFDBNTB-LADGPHEKSA-N 452.480 4.882 30 1 JJEF N#Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1 11524178 AMUVTFDBOFEYBQ-UHFFFAOYSA-N 454.961 4.767 30 1 JJEF C=CCNc1nc(NCC=C)nc(N2CCC(N[C@H]3CC4c5ccccc5C3c3ccccc34)CC2)n1 13650758 NOJWOPMKNCYWFK-QLLQDVQFSA-N 493.659 4.676 30 1 JJEF COc1ccc(NC(=O)/C=C/C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1 28865273 BLZBCPNFZBGACV-GPYHVJMRSA-N 478.548 4.768 30 1 JJEF COc1ccc(CCN(C)c2ncc(C(=O)N3CCC(C)CC3)c(-c3ccc(C#N)cc3)n2)cc1OC 82160139 QAVLMSKRZIOCCI-UHFFFAOYSA-N 499.615 4.583 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc(C#N)cn2C)(C(Cl)(Cl)Cl)N1 587686005 VELJFMYWSSYVKN-ABKXIKBNSA-N 465.581 4.946 30 1 JJEF Cc1cc(F)c(I)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894891 GLVCNZJDGUBLGA-UHFFFAOYSA-N 476.116 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496.556 4.545 30 1 JJEF Cc1ccccc1N(c1ncc(C(=O)NCCCCCCC(=O)NO)cn1)c1ccccc1C 118359852 POEQPDKKQWZSNW-UHFFFAOYSA-N 461.566 4.749 30 1 JJEF CC1=C(SCCO)C(=O)c2ccccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587842361 FGDPBIDLQIVLQI-IPQOISQHSA-N 462.384 4.562 30 1 JJEF CC(C)(C)OC(=O)N1CC(C2CC(=CC#CCNC(=O)Cc3ccc(Cl)cc3Cl)C2)C1 587876229 BANDGKRHEVMOKM-UHFFFAOYSA-N 463.405 4.859 30 1 JJEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@H]1C5 13559693 GIOSDNMGKPCMPH-CSZVXOJQSA-N 472.972 4.583 30 1 JJEF O=S(=O)(/N=C(O)/C=C/c1cccc2ccn(Cc3ccc4c(c3)OCO4)c12)c1cccs1 45253273 DKRMVIMIBYWMCW-VQHVLOKHSA-N 466.540 4.838 30 1 JJEF Cc1cccc(-c2c(-c3ccc4nc(C)c(C)nc4c3)cnn2CC(=O)Nc2cccc(C#N)c2)n1 72182747 ZYENJEUYHCXCAU-UHFFFAOYSA-N 473.540 4.991 30 1 JJEF COCCNc1nc2ccc(C#N)cc2nc1N1CCC([C@@H](F)c2ccc(F)cc2F)CC1 144232520 PUVHWXJPEVRETB-JOCHJYFZSA-N 455.484 4.765 30 1 JJEF Clc1ncc(I)c2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586910337 OOFIDKRFFCTZHS-INIZCTEOSA-N 487.769 4.865 30 1 JJEF 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CC(=O)O[C@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]12C 15252757 YJXDGWUNRYLINJ-JMHHXWQTSA-N 482.573 4.561 30 1 JJEF CCCCCCCCCCCCN(CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 44086587 PODYERAUEIVLNB-OYTPZHDJSA-N 471.679 4.598 30 1 JJEF CCCCCCCCCCC[C@H](O)CCC[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1CC=CC(=O)O1 85967244 MAFFAPOMVRVAEP-KEOOTSPTSA-N 456.664 4.563 30 1 JJEF CCOc1ccc(C[C@H](NC(=O)[C@]2(CS)CC[C@H](OCC)CC2)C(=O)Nc2ccccc2)cc1 100810049 RZTMVQXFONBAAD-NLJOTIRTSA-N 484.662 4.647 30 1 JJEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CCc2cc(F)c(F)cc2C1 169700359 NJVVZQHCISHVOM-KAYWLYCHSA-N 456.496 4.579 30 1 JJEF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cccc(C#N)c2[nH]1 586995200 CMLJWMXVRIRXPX-QGZVFWFLSA-N 455.356 4.876 30 1 JJEF N#Cc1cc(Br)c2[nH]c(C[C@@H]3CC(=O)Oc4cccc(Br)c43)nc2c1 587001635 ORZAYSGGTOKQQB-SNVBAGLBSA-N 461.113 4.595 30 1 JJEF CC1(C)CC(=O)[C@]2([C@@H](c3ccc(Cl)cc3)C2(C#N)C#N)[C@]2(C1)NCCc1c(C(=O)O)cccc12 963119420 DXWLTDRKGDUSHJ-ZDJNHPEVSA-N 473.960 4.586 30 1 JJEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(CC(=O)O)Cc3ccsc3)c2)cc1 1772631236 QSRGNXFRGTYNNK-DEOSSOPVSA-N 477.582 4.996 30 1 JJEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)/C=C/c4ccc(SC)cc4)C[C@@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1857758765 GSEQZUBMASLOEM-KENFDSCBSA-N 482.598 4.883 30 1 JJEF C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356533923 DUNJAJOEGLAWRM-QPOJEQDZSA-N 490.725 4.650 30 1 JJEF CCCCCC(=O)Nc1ccc2nc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]cc(C)c35)ccc2c1 27655958 CCZQIWWQGDAYAR-WRHNGFHOSA-N 468.557 4.884 30 1 JJEF CC(C)CN(c1ccc([C@](O)(C#Cc2cccnc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84687455 YMCZPIAWBPMWLT-XMMPIXPASA-N 488.531 4.735 30 1 JJEF COCCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C(C)C)[nH]1 150266058 LXBDTIMENKFDKV-UHFFFAOYSA-N 471.605 4.984 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)c(Br)cn1 587893336 ZPJQNVMCCZOVAY-UHFFFAOYSA-N 466.084 4.880 30 1 JJEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1C(=O)N1CCC1 1772651975 HHYPITXABGBNEA-QHCPKHFHSA-N 494.473 4.653 30 1 JJEF COc1nc2ccc(C#N)cc2cc1[C@H](c1cccc(F)c1)[C@](O)(CCN(C)C)c1cncc(C)c1 1857589750 MJDCALJSCAZFLX-YTMVLYRLSA-N 484.575 4.929 30 1 JJEF C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@H]1C(=O)COC(=O)C(C)(C)C 2356343642 SXYZQZLHAIHKKY-LSEZNTLZSA-N 495.031 4.595 30 1 JJEF COC(=O)[C@@H]1O[C@@]12[C@@]1(C)CC[C@H]3C(C)(C)OC(=O)CC[C@@]3(C)[C@H]1CC[C@@]2(C)C(=O)c1ccoc1 2356392544 FYEZJNFBGMOJIW-KEMUSQAPSA-N 472.578 4.727 30 1 JJEF CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@]12O[C@H]1[C@H](OC(C)=O)CCC2=O)OC 85949225 UADSYHULFVDMCJ-HAXZSZBCSA-N 498.060 4.760 30 1 JJEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)C1=O 587038829 MPZFQDOGOYXTIS-SFHVURJKSA-N 472.364 4.697 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CCN2C(=O)c3ccccc3C2=O)c1 587882637 IQIZPUJOSLVMKC-UHFFFAOYSA-N 491.374 4.543 30 1 JJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](Sc1ccc(F)cc1)C1=CCOC1=O 1857770021 FIEFGFVRIROXFD-YTUIUPOLSA-N 460.611 4.902 30 1 JJEF CC1=C(C(=O)OCc2cnccn2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 1857771974 WNOCEGKGQLQMKE-NRFANRHFSA-N 482.378 4.587 30 1 JJEF COc1cccc(-c2cc(Cl)ccc2C#C[C@@](O)(c2ccc(C#N)cc2)c2cncn2C)c1 13488770 HRCUJSFALQORGR-HHHXNRCGSA-N 453.929 4.908 30 1 JJEF CCCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C(CCC)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 118933318 YODLZOCHDMBAPP-QEVRMTOFSA-N 490.612 4.940 30 1 JJEF CN1CCC(COc2c(-c3cccs3)c(=O)[nH]c3ccc(C#Cc4cccnc4)cc23)CC1 168153226 CTIHNIAVBYMPQC-UHFFFAOYSA-N 455.583 4.772 30 1 JJEF C#CCNC(=O)c1ccccc1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573151 RTIBPDJTAZGAIY-YZNIXAGQSA-N 475.500 4.661 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(Br)C(=O)c3ccccc32)N1 587682684 NCCVLKPHIQBSER-DGIBIBHMSA-N 451.133 4.841 30 1 JJEF CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(N)c2)cc1C#Cc1cc(Cl)ccc1OC 587919080 GALLDXVEICGMRB-UHFFFAOYSA-N 486.977 4.539 30 1 JJEF C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 30691635 CSYZZFNWCDOVIM-WFXAZIQNSA-N 484.616 4.996 30 1 JJEF in-man C[C@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3cc(Cl)ccc3Cl)c(F)c2)s[nH]c1=O 34802689 GPWRJFUTVCMMMI-SECBINFHSA-N 471.341 4.504 30 1 JJEF CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 62234189 LFUDDCMNKWEORN-JCKUYFFHSA-O 494.630 4.988 30 1 JJEF in-vitro CC(C)Cc1nn(C)c(=O)c2cn(Cc3ccc(N=[N+]=[N-])c([125I])c3)cc12 101361120 IQUBUSDCIITPSK-GBVACIEGSA-N 460.296 4.528 30 1 JJEF COc1ccc([C@]23Cc4cc(C#N)ccc4[C@@H](O2)c2c(cc(C)n(Cc4ccccc4)c2=O)O3)cc1 102852448 TVNBYDKFSZMKBW-DGPALRBDSA-N 476.532 4.993 30 1 JJEF CC(C)(C)OC(=O)n1ncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884734 RQLMMGSPQSYWAK-UHFFFAOYSA-N 458.345 4.837 30 1 JJEF CC1(C)OB(c2ccc([C@]3(C)c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)cc2)OC1(C)C 962634110 MCJLAKOFQNFNBQ-JTSJOTPCSA-N 480.461 4.996 30 1 JJEF CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@H](Nc1ncnc3c(Nc4ccc(C#N)cc4F)ncnc13)C2 1857766718 IHSMGVVSQUZIDF-BJWYYQGGSA-N 490.543 4.517 30 1 JJEF C=C(C)[C@H]1CC[C@]2(CO)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4[C@@](C)(CO)[C@@H](O)CC[C@@]43C)[C@@]1(C)C[C@H]2O 2356405434 SXZUSFVVINPQRT-WINOYRCSSA-N 474.726 4.940 30 1 JJEF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cc(Cl)ccc1C#N 13444892 LICYLWNJJCPFSD-HYARGMPZSA-N 469.925 4.865 30 1 JJEF C=CC1=C2C=C(C3CC3)N(c3ccc(OC)cc3)C=C2C(=O)[C@](C)(OC(=O)c2ccco2)C1=O 13817800 IAPGKVDUIMQERQ-HHHXNRCGSA-N 457.482 4.536 30 1 JJEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 19727414 HIYQYFLAFZOVHL-UFULLKMPSA-N 495.494 4.738 30 1 JJEF Cc1cc(/N=C(\O)c2ccc(NS(=O)(=O)c3c(C)n[nH]c3C)cc2)ccc1Br 20181858 MKLYPKMLUHDLKT-UHFFFAOYSA-N 463.357 4.535 30 1 JJEF CCCCCCCOc1ccc(/C=C/C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1 38142577 MBLVXQPJYCMRNA-GLBTYYSXSA-N 463.538 4.713 30 1 JJEF CCOC(=O)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F 103204891 SDIKYXNCOOZSEL-UHFFFAOYSA-N 479.636 4.525 30 1 JJEF C#CCOCCSc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1cc(C(=O)c3ccccc3)ccc1-2 103240808 OTSGOLFDSKLMPN-UHFFFAOYSA-N 484.621 4.903 30 1 JJEF CC#C[C@H](CC(=O)O)c1ccc(OCc2cccc(CN3CC[C@@H]4N=C(C5CC5)O[C@H]4C3)c2)cc1 1911571204 WPKLBSCLHAHZLO-STXQHDJLSA-N 472.585 4.629 30 1 JJEF CC(=CCn1cnc2c1c(=O)n(C)c(=O)n2C)CCC=C(C)CCCC(C)=CC(=O)CC(C)C 2356552730 AGFODGWANODHCG-UHFFFAOYSA-N 468.642 4.838 30 1 JJEF CCCCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1 28710465 UNVUFLCCQAWSRO-UHFFFAOYSA-N 486.344 4.532 30 1 JJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CCc4c[nH]c5ccc(OC)cc45)C(C)=O)[C@H]3C[C@H]12 82052022 LKOCAIMEQOHVSI-XXYBIZTNSA-N 464.606 4.882 30 1 JJEF COc1ccc(CCNc2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc(C#N)cc3)n2)cc1 82159823 JALTTXWLVDNCPY-UHFFFAOYSA-N 495.558 4.790 30 1 JJEF CC(C)(C)[C@]1(C=O)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962578126 XMADENMSMIXIJU-IRPSRAIASA-N 484.552 4.782 30 1 JJEF CCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)C=C(C(=O)OC)C[C@H]1OC(=O)[C@@H](C)CC 2356476646 MNFDSXQRQGMGGE-XPKGIBFMSA-N 482.614 4.678 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 4175478 IVHWWYNBMIROCV-IGLDRAQGSA-N 486.605 4.577 30 3 JJEF in-vitro CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)NCc4ccncc4)cc3CC[C@@H]2C1 3985525 JGLXEUNGCCJCDK-UPHHSBJESA-N 464.609 4.993 30 1 JJEF C[C@H](CCc1nc(C#N)c(N)o1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 5832382 PEOWSKIBKZKDAY-UGKFTOLWSA-N 455.643 4.688 30 1 JJEF COc1ccc(C[C@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1 28953754 SORRVACNJJPKKG-MHZLTWQESA-N 467.631 4.906 30 1 JJEF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95874342 AEVUVJJCSFLZEG-YTCPBCGMSA-N 483.587 4.682 30 1 JJEF CCC[C@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962731887 USSLMWYYNPLLJM-BWKNWUBXSA-N 491.334 4.814 30 1 JJEF N#Cc1ccccc1[C@@]1(CCc2ccc(F)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963217005 CVNJXZYNQNASJR-IXCJQBJRSA-N 451.501 4.721 30 1 JJEF COc1cc([C@@H](CC=C(C)C)SC(=O)c2cccnc2)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857634115 LVOLEZBIAKNVLW-RACTVUQYSA-N 467.547 4.996 30 1 JJEF COc1ccc(-n2c(SCC#N)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 4092298 QKBGFQMYBQWEDL-UHFFFAOYSA-N 491.598 4.668 30 3 JJEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1cccc(F)c1 95585129 APHSGNPTTYCBAX-UHFFFAOYSA-N 452.492 4.809 30 1 JJEF COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95874025 SLKWXVVSRMTQQR-LXQNXJGFSA-N 495.623 4.552 30 1 JJEF O=C(O)/C(Cc1ccc(O)c([N+](=O)[O-])c1)=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 299837131 JDAOIIJMBZQUIF-LPYMAVHISA-N 467.290 4.826 30 1 JJEF CC(C)(C)OC(=O)CC[C@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885354 ZPBRIRYYEWFZMV-QFIPXVFZSA-N 476.400 4.859 30 1 JJEF CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](CC(C)C)/C(O)=N/c3cc(Cl)ccc3C)ccc21 20232561 FFTCVPMNNOKRMN-OAQYLSRUSA-N 478.014 4.539 30 1 JJEF COc1ccc(C(=O)O[C@H](CC=C(C)C)C2=CC(=O)c3c(OC)ccc(OC)c3C2=O)cc1 66259087 GSGVFUJUKJKWBO-HXUWFJFHSA-N 450.487 4.600 30 1 JJEF CO[C@]12C=C3C(=O)c4c(O)cc5c(c4O[C@]34[C@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O)C(C)(C)[C@@H](C)O5 95915103 SUWIPAHXRGKUCP-RNNWTJEASA-N 494.584 4.583 30 1 JJEF biogenic,in-vitro CCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCC 111473750 GCFGOCXSZKIYEL-UHFFFAOYSA-N 458.728 4.947 30 1 JJEF CCCCC(=O)O[C@]1(C(=O)OCSC)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 299804572 GSJFHUPIQRXWMY-BHGUKICWSA-N 492.678 4.825 30 1 JJEF C=CCCCCCCCCC(=O)Oc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(O)[C@@H](C2)N(CC=C)CC[C@]314 504366958 DQQNIOSHMHOPOK-QIJSHVLRSA-N 493.644 4.808 30 1 JJEF biogenic N#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5[nH]c6c(c(=N)c45)CCCC6)CC3)c2c1 1857751945 YYCCHHGOVWCLSK-UHFFFAOYSA-N 464.617 4.634 30 1 JJEF 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4.788 30 1 JJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@](C)(OC)[C@H](C(=O)OC)[C@@H]3C2=CO1 2356795824 MMNHSLPZGWTKPU-MQHSXQHPSA-N 462.970 4.966 30 1 JJEF N#Cc1ccc(Cn2cncc2CN2CC[C@@H](c3ccccc3)N(C(=O)c3ccccc3)CC2)cc1 66102899 URQQEEIRVNVUDH-LJAQVGFWSA-N 475.596 4.892 30 1 JJEF 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](CC(=O)OC)[C@]12C 100067456 YNMYHRYTRCKSMI-NOVFAQELSA-N 470.562 4.562 30 1 JJEF in-vitro CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cccnc2)[C@@]13C(=O)O 169329760 GQHFRVXYWJJTDO-BRNTYXLZSA-N 451.563 4.553 30 1 JJEF CCCCCCCCCCCCC[C@H](O)C[C@H]1C[C@@H](O)C[C@]2(C[C@@H]3OC(=O)C=C[C@@H]3O2)O1 238731462 CQCWVLFAKBDZBV-STDGGJSLSA-N 452.632 4.945 30 1 JJEF CCOC(=O)c1cnc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587880950 DBDVRTQADRXPIG-UHFFFAOYSA-N 460.144 4.582 30 1 JJEF O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)NCc1ccc(F)cc1 1772645534 NRARNIXVZNCVLW-UHFFFAOYSA-N 491.359 4.692 30 1 JJEF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COc4ccc(OC)cc4)nc3[C@H](C)[C@H]2[C@H]1O 2356321306 FTLOTRIMKTXKJJ-YMLKGONWSA-N 496.673 4.511 30 1 JJEF CC[C@H](CC[C@](C)(O)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C 2356437311 OBSABYTWBXDSHQ-ROFAIFKZSA-N 478.714 4.652 30 1 JJEF C=C1C[C@H]2C=C(C)C[C@@H]([C@@H](O)NC(=O)C=CC=CC)OC(=O)C=CC=C(C)CC(=O)CCC[C@@H](C1)O2 2356793413 KNEMNZWQWFRUIB-KPARNRDPSA-N 497.632 4.551 30 1 JJEF C/N=C(/N)c1cccc([C@H]2Oc3ccccc3N(CCCCCN3[C@@H](C)CCC[C@H]3C)C2=O)c1 13834507 ULAGMSSZKBSTNR-YZIHRLCOSA-N 462.638 4.922 30 1 JJEF C[C@]12CC[C@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2 26401295 FMINZTNMQYSSFY-RDVHIADPSA-N 450.667 4.986 30 1 JJEF CCO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3 29041285 QGMACHJORMNYMR-FJEPWZHXSA-N 455.562 4.878 30 1 JJEF CCCCCCCOC(=O)N1C(=O)NC(C)=C(C(=O)OCC2CC2)[C@H]1c1ccccc1[N+](=O)[O-] 43273695 LDAFIPFXCYSJRE-OAQYLSRUSA-N 473.526 4.995 30 1 JJEF C[C@@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)CN(C(=O)Nc1cccc(C#N)c1)CC3 66167106 DGORJNVAELKWGL-GOSISDBHSA-N 454.530 4.584 30 1 JJEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 101633413 ZOSIQSVYSJFWEA-QWODIWHTSA-N 492.366 4.812 30 1 JJEF CC(=O)O[C@H]1/C(C)=C\C[C@H]2[C@H](/C=C(\C)C(=O)[C@@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@H]13)C2(C)C 101912098 CAVBUGMAOTUZCY-NLZFDMNXSA-N 480.601 4.668 30 1 JJEF C[C@H](CCC=C(CO)CO)[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]1CC3 473090166 NCWPXHMUBMRCHV-KEMHIYJBSA-N 486.693 4.782 30 1 JJEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1 587881123 OKNYFEDBJAMTST-UHFFFAOYSA-N 496.346 4.710 30 1 JJEF Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@H]5CC[C@@H]4CC(=NO)C5)cn3)n2)s1 1772573457 KSZNDOWTARHOGR-IYBDPMFKSA-N 454.581 4.619 30 1 JJEF COC(=O)N1CCC(Sc2cccc([C@@H](CC#N)Nc3nc4ccc(C)nc4[nH]3)c2)CC1 1772576528 DUBGQPZORNOOBT-LJQANCHMSA-N 450.568 4.656 30 1 JJEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1CCCC(=O)O 2356348703 BTOAVXHUFAVBMQ-HHHXNRCGSA-N 467.562 4.562 30 1 JJEF CO/N=C(\C)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl 13560329 QHCDKIYWFSTMGT-FSJBWODESA-N 496.998 4.738 30 1 JJEF C=CCN(CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(Cl)cc1 26403830 MBTJEQZOJYGUMH-UHFFFAOYSA-N 454.998 4.833 30 1 JJEF NC(N)=Nc1nc(-c2cccc(NC(=O)NCC(c3ccccc3)c3ccccc3)c2)cs1 45168844 GMFMBDXVGSKDPL-UHFFFAOYSA-N 456.575 4.669 30 1 JJEF C[C@@H](C[C@H](NC(=O)c1ccc(-c2cc(C(=O)O)ccc2Cl)cc1)C(=O)NCC#N)c1ccccc1 82065601 IONWDNBVKMWVPQ-XDHUDOTRSA-N 489.959 4.637 30 1 JJEF COc1ccccc1NC(=O)N1CC[C@H]2[C@@H]1c1cc(C#Cc3ccc(F)cc3)ccc1N(C)[C@H]2CO 95877526 OVDSEAFVBWVRGK-AEAGWUPHSA-N 485.559 4.640 30 1 JJEF CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(C(=O)OC(C)(C)C)cc1 169313165 QWQSEIQUIFYYBU-QHCPKHFHSA-N 460.530 4.650 30 1 JJEF CCCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CCC)[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 253637839 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474.351 4.620 30 1 JJEF C[C@H](CC(=O)[C@H](O)C(C)(C)O)C1=C2C=C[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]2(C)CC1=O 2356335996 GHJSMGTZWLBPHU-WARBYKNJSA-N 484.677 4.987 30 1 JJEF C#CCN1C[C@@H](COc2ccccc2)Oc2cccc(Oc3ccc(SC)c(C)c3)c2S1(=O)=O 96021337 XCSGJXBZLNDWHE-QFIPXVFZSA-N 495.622 4.973 30 3 JJEF N#Cc1ccc(CN2C(=O)c3ccccc3[C@@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 66114514 MLERFWCEHUYEDZ-MHZLTWQESA-N 458.945 4.858 30 1 JJEF Cc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)N[C@@H]1CCCOC1 150180114 GXTCSPVIXQWQQJ-JOCHJYFZSA-N 478.568 4.577 30 1 JJEF CN1C(=O)[C@@]2(C3=C(CCCC3=O)N(c3cc(Cl)cc(Cl)c3)C(=N)[C@@H]2C#N)c2ccccc21 169693062 WQSGSGPRTDUPLB-XDHUDOTRSA-N 465.340 4.852 30 1 JJEF CCOC(=O)C[C@@]1(C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550069 SPDYHIAVYVKCQW-CRAIPNDOSA-N 496.331 4.879 30 1 JJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Cl)=C(Cl)C(=O)c1c(O)ccc(O)c12 587704896 KYMJOKBGZBWAHH-XJZHNMMOSA-N 473.125 4.663 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1cccnc1-3 587886586 MLQJDXJHCLTWKY-UHFFFAOYSA-N 489.362 4.742 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(NC(=O)c3ccccc3)sc2n1 587899200 WLQYHJWJCRKUGS-UHFFFAOYSA-N 495.391 4.961 30 1 JJEF COc1ccc2c(c1OC)[C@](c1cccc(B3OC(C)(C)C(C)(C)O3)c1)(C(F)(F)F)N(C)[C@@H](C)C2 962642236 YXGBVANRPJSTJW-IVCQMTBJSA-N 491.359 4.685 30 1 JJEF CC1(C)CC(=O)[C@]2([C@H](c3ccc(Cl)cc3)C2(C#N)C#N)[C@@]2(C1)NCCc1c(C(=O)O)cccc12 963119416 DXWLTDRKGDUSHJ-VYCLJVNGSA-N 473.960 4.586 30 1 JJEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CCCC#N)c1ccc(I)cc1 963611888 RAOUMPXATKRUCA-OYHNWAKOSA-N 476.358 4.780 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@H](c4ccoc4)C(=O)[C@@H]4O[C@@]43[C@]12C 2356489875 NEYCGDYQBQONFC-AWKDDLKLSA-N 466.574 4.629 30 1 JJEF C=C1[C@H](C[C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]132 2356528867 LDNBBSVXTMHWHQ-FHROAZMESA-N 482.573 4.728 30 1 JJEF C#CCN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(Cl)cc2)[C@H]1c1ccccc1Br 61936368 RQEQHFHWNGDVSO-WOJBJXKFSA-N 459.727 4.793 30 3 JJEF COC(=O)[C@@]1(C)C[C@@H]2[C@]3(C)CC[C@@]4(C)C5=CC(=O)C(O)=C(C)C5=CC=C4C3=C(C)C[C@@]2(C)[C@H](O)[C@@H]1O 34210844 APGPWXZLGUDEGW-YEKGLEEYSA-N 494.628 4.648 30 1 JJEF Cc1csc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)n1 45356966 IDTUWAYZIAVIOT-IRXDYDNUSA-N 468.520 4.991 30 1 JJEF C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(N)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 73224884 RCMIRHZLOSRWPD-HQNYBAHZSA-N 494.632 4.725 30 1 JJEF CO[C@](c1ccccc1)(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1cccnc1 118362657 PAWXTJGMTKIYPO-MUUNZHRXSA-N 475.589 4.548 30 1 JJEF C=CC[C@@H]1C=C[C@H](Oc2ccc(OC)cc2)[C@H](COC(=O)c2ccc(Br)cc2)O1 253915997 PZKQQMDZZPWIHO-HJNYFJLDSA-N 459.336 4.962 30 1 JJEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1C(=O)NC[C@H]1CCCO1 299827794 PGNLMFBZOSHYMD-JOCHJYFZSA-N 467.529 4.887 30 1 JJEF CCOC(=O)c1nn(C(=O)c2cccc(COc3cc(Cl)ccc3Cl)c2)c(OCC)c1C#N 587875077 ODTPHCKHYRBEAO-UHFFFAOYSA-N 488.327 4.904 30 1 JJEF CCc1ccc(C(C)(C)c2[nH]c3cc(C#N)ccc3c2C(=O)O)cc1-c1cnn(CC(=O)N(C)C)c1 653775414 ROVHFKPWIBZEQR-UHFFFAOYSA-N 483.572 4.578 30 1 JJEF C[C@@H](O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772579986 AMYSDKZEWOTIPG-MCMMXHMISA-N 455.436 4.860 30 1 JJEF CC[C@H](C(=O)Nc1ccc(-c2ncon2)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O 1772648339 JIVAXRBOSDSXCF-OAQYLSRUSA-N 489.919 4.689 30 1 JJEF CC(C)CC(=O)c1c(O)cc(O)c2c1O[C@]1(C(C)C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H]21 2356375409 BTVCDTWMBDQZMY-AFMDSPMNSA-N 456.535 4.643 30 1 JJEF CCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCC 43620418 TVKISYBMEMNTEV-JOCHJYFZSA-O 481.635 4.659 30 1 JJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1 82230803 GYJIJCRKBVHYAA-KIJFQLLTSA-N 463.621 4.806 30 1 JJEF C=CC[N+]1(C[C@@H]2c3ccccc3CCN2C(=O)[C@H]2CC(=O)c3ccc(Cl)cc32)CCCC1 209477463 ZJNDNZXUOAOOJX-LOSJGSFVSA-N 450.002 4.933 30 1 JJEF CCCCCCCCOc1cc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cc1Br 587970853 NOAZGRKDRQWRHV-OSYLJGHBSA-N 453.333 4.564 30 1 JJEF C[C@@](O)(CSc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857587152 IUVLZVYXMWQMGK-QGZVFWFLSA-N 464.387 4.957 30 1 JJEF O=C(O)c1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(F)cc2F)cc1 1857651208 UWGGQMGEFMBVLR-KKMKTNMSSA-N 462.412 4.660 30 1 JJEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C(=O)C[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1 2356475557 IKQSEHZTWFSWDZ-KARDODMASA-N 470.650 4.915 30 1 JJEF CC(=N)[C@H](C#N)C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 8686426 AKWMTAKBUXKZJU-SFHVURJKSA-N 450.292 4.570 30 1 JJEF C=CCNc1nc(NCCC)nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)n1 13650740 IVRJVVSUGFNDIK-UHFFFAOYSA-N 497.691 4.781 30 1 JJEF N#Cc1ccccc1/C=C\C(=O)N1CC[C@H](N(Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 49048889 FTJYPFRYLYIRQA-ISGGPEQZSA-N 472.539 4.747 30 1 JJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccccc1Br 82167544 YBZLFLDUGPUQLJ-TYXHBMPASA-N 476.367 4.854 30 1 JJEF NC1=N[C@](CF)(c2cc(Nc3ncnc4sc(C(F)F)nc34)ccc2F)C[C@@H](C(F)(F)F)O1 223558735 QBDINLOBCUJFMN-DYZYQPBXSA-N 494.396 4.737 30 1 JJEF CCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F 254091731 CYDFAUMGIFQYHF-VDEHWKIFSA-N 469.642 4.915 30 1 JJEF N#Cc1c(CN2CCCC2)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n2ccccc12 587589571 VPNDOUKYOJIYHT-UFHPHHKVSA-N 465.509 4.815 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(NC2CCCCC2)c([N+](=O)[O-])c1 587887444 NUZKDIYWJPLBHQ-UHFFFAOYSA-N 461.349 4.752 30 1 JJEF N#Cc1c[nH]c([C@@]2(C(Cl)(Cl)Cl)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963194824 RJBZILASKCWAHJ-DOMZBBRYSA-N 487.092 4.771 30 1 JJEF CCCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OC[C@H](O)COC(C)=O 1857558156 AFMPFCIDFGPJLM-UBFVSLLYSA-N 474.679 4.827 30 1 JJEF CCOC(=O)CC[C@H](C)[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 2356609910 AQLBEZWXOMWPSR-BPIUKICQSA-N 486.649 4.613 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccncc1 2356733261 JGJQZNDVUNQLFZ-UMALJDHNSA-N 478.633 4.922 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 4175482 IVHWWYNBMIROCV-IZNGVEBBSA-N 486.605 4.577 30 3 JJEF in-vitro N#CCCN(CCC#N)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1cccc([N+](=O)[O-])c1 82135041 FNEJDXXTJBXKAB-UHFFFAOYSA-N 489.923 4.587 30 1 JJEF C=CCn1c(=O)c([C@H]2C3=C(CCCC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(C)ccc21 98082724 CEIQTWTWXXSRHV-DEOSSOPVSA-N 477.516 4.950 30 1 JJEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4F)nn3C)c2cc1O[C@@H](C(N)=O)c1ccc(F)cc1 169704791 PNXZISUJEUJUNP-AREMUKBSSA-N 499.477 4.552 30 1 JJEF CCCCCCCCOc1cc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2cc1Br 586929676 GWEONRQZHZXWNM-UHFFFAOYSA-N 469.405 4.707 30 1 JJEF N#Cc1cc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2cc1C(F)(F)F 587003532 LMPSGHYXISSEQU-SECBINFHSA-N 450.214 4.851 30 1 JJEF N#Cc1ccc(-n2ccc(=O)c3c(=O)n(Cc4ccc(Cl)cc4)ccc32)cc1C(F)(F)F 653889488 DWPKUZSUTJYPNC-UHFFFAOYSA-N 455.823 4.745 30 1 JJEF C=C(C(=O)OCCOC(=O)C(=C)[C@H](O)c1ccc2ccccc2c1)[C@H](O)c1ccc2ccccc2c1 1857577511 RBMNYMDZRUQGSW-NSOVKSMOSA-N 482.532 4.959 30 1 JJEF CC(=CC(=O)O)[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@H](Cc2ccccc2)C1=O 2356343070 LFSBABSKEGZWJN-NDIQIJDYSA-N 477.601 4.774 30 1 JJEF CC(C)[C@H](C)[C@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356754503 JYZSWLOOMLRWOG-CVEZBUANSA-N 458.683 4.611 30 1 JJEF CC(C)(Oc1ccc(F)cc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242284 HPSQIZCEFQTPOE-DCJFCCCPSA-N 454.498 4.791 30 1 JJEF CCOc1ccccc1C(=O)C1=C(O)C(=O)N(CCCOC)[C@H]1c1ccc(C(F)(F)F)cc1 71329039 RAWIYMQTBBCERF-FQEVSTJZSA-N 463.452 4.719 30 1 JJEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 103995310 QBBBPTKMJLERME-ONBZZFRZSA-N 461.514 4.807 30 1 JJEF C[C@H]1[C@@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@H]2C[C@]1(O)OC2(C)C 255272346 UXHIHAAQDJTLES-FUVKCWBPSA-N 498.660 4.902 30 1 JJEF C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(F)cc2F)=C(c2ccc(/C(N)=N\O)cc2)O1 299819835 BMDCJXYJVUQLBC-VWLOTQADSA-N 484.524 4.624 30 1 JJEF C#CCOc1ccc(Cl)cc1[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963141524 OOQVKFPDOCITAU-AREMUKBSSA-N 476.960 4.739 30 1 JJEF COc1cc(C=CC(=O)CC(=O)CCCCCCC2CCNCC2)c(Cc2ccc(=N)[nH]c2)cc1O 2356290904 FDCHLFYEANVQMQ-UHFFFAOYSA-N 493.648 4.681 30 1 JJEF CCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)CC1 64526916 XAQLMKIBDYYCHD-UHFFFAOYSA-N 457.390 4.807 30 1 JJEF CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nc1C(F)(F)F 71296126 MPDGXLXXOQVKOB-UHFFFAOYSA-N 489.498 4.626 30 1 JJEF CN(C)C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c23)C1 96172263 NVLFBEYJQFJUAT-ONEGZZNKSA-N 469.973 4.707 30 1 JJEF CC(C)C1=CC(=O)O[C@@H]1[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 125584666 CJKCBJGFGMXLOO-VDOARYMPSA-N 470.650 4.610 30 1 JJEF C=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(C#N)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(C)C 199889493 YFLITWWLEIWPFS-KIHHCIJBSA-N 484.643 4.626 30 1 JJEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@H]2CC3=C(C)C(=O)O[C@@H]3/C=C(/C)CC[C@H](OC(=O)c3ccccc3)[C@]12C 238775173 IQXHMLGCACSFNA-ZAEPAQTKSA-N 492.568 4.667 30 1 JJEF CC(CCN1CCCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1 299813702 OQRFYDOAQDEDPP-ILBGXUMGSA-N 490.652 4.753 30 1 JJEF COc1ccc(OC)c([C@]2(CC3OCCO3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963186030 FREDRSPXPSQLOB-UHSQPCAPSA-N 470.569 4.833 30 1 JJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)Cn1cnc2c(S)ncnc21 1857622063 UWSZBXUQILDRMN-PTFFIVOFSA-N 464.635 4.832 30 1 JJEF CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4C[C@H](O)[C@]5(C=O)CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356339802 XTYIOCWTSQNVAO-IJSWCPTGSA-N 456.623 4.652 30 1 JJEF N#Cc1cccc([C@@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)C[C@@H]2C3)c1 13641331 KJGRXEJUJKUECU-POHGFMBCSA-N 497.014 4.762 30 1 JJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C=CC(=O)[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 13783581 IYBDWVUOOFQLSF-BAYFFZGISA-N 482.573 4.561 30 1 JJEF Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)C[C@@H](C)C2 40423179 RGIHNCPDOQLMPX-MQNRADLISA-N 481.474 4.574 30 1 JJEF CN(C)CCN(C)c1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1 53312934 UYGVYXOUEMQEKH-UHFFFAOYSA-N 499.546 4.975 30 1 JJEF COc1cc(/C=C/C(=O)CC(=O)CCCCCCC2CCNCC2)c(Cc2ccc(N)nc2)cc1O 85630699 FDCHLFYEANVQMQ-MDZDMXLPSA-N 493.648 4.851 30 1 JJEF biogenic,in-vitro CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)c2ccc4c(c2)OCO4)[C@@]13C(=O)O 100929018 MVINOLJLBJYLSP-CCIFMKSASA-N 494.584 4.887 30 1 JJEF CCCCCCCCc1c(CC(=O)N[C@H]2CCCCC2=O)[nH]c2ccc(S(C)(=O)=O)cc12 587649704 AQLXCLXTEWUXNB-QFIPXVFZSA-N 460.640 4.645 30 1 JJEF COc1ccc(NN=C(C(C)=O)[C@@]2(C)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962636904 JIUBJGAEBLWHIP-VAVYLYDRSA-N 468.601 4.714 30 1 JJEF COc1cc2c(cc1OC)[C@@]1(C=CC(=O)c3cccnc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962679402 SADZEOVKTBGGDO-AREMUKBSSA-N 494.469 4.812 30 1 JJEF CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2Cc3c(C)coc3C=C(C)CC(=O)[C@H](OC(=O)CC(C)C)[C@]12C 2356603188 AXFZIIDZVRRMPZ-RARRGPIESA-N 472.578 4.580 30 1 JJEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]2c1ccccc1Br 66122872 KAKIJENSCRWOQY-CTNGQTDRSA-N 468.347 4.531 30 1 JJEF CCOC(=O)c1[nH]nc2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Sc2nc3ccccc3[nH]2)o1 299855994 BKWFRCMLASXCHW-IBGZPJMESA-N 475.530 4.771 30 1 JJEF COC(=O)c1ccc2c(c1)c([C@@H]1Oc3cc(OC)cc4c3C(=O)[C@H]1C4)cn2Cc1cccc(C#N)c1 587431958 RXZVYUBBDGZETH-SKCUWOTOSA-N 478.504 4.845 30 1 JJEF CC(C)(C)OC(=O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccncc21 587888287 KBZANANKPAYCIZ-UHFFFAOYSA-N 458.345 4.837 30 1 JJEF Cc1nc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587890001 JXDTTYGHZBJGEG-UHFFFAOYSA-N 491.010 4.932 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cc3nc[nH]c(=O)c3s2)cc1 587898900 OQZFVIZBTQBRQO-UHFFFAOYSA-N 468.365 4.669 30 1 JJEF C=CCCCn1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)cc2)c2c(N)ncnc21 1857557312 QOQFTDSRMZJMPY-UHFFFAOYSA-N 459.554 4.998 30 1 JJEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3cc(Br)c(Cl)cc3O2)cc1 1857653157 DHBJNPSFHBHUKE-HOCLYGCPSA-N 465.727 4.903 30 1 JJEF CC(=O)N[C@H](C)CCC(=O)C(C)=C1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356710237 VBLIDSOPUZSKNA-JFWNUIKOSA-N 455.639 4.680 30 1 JJEF CC[C@]1(c2cccc(Oc3cc([C@@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O 13281168 MHNMEERHZSPWFL-VSGBNLITSA-N 471.605 4.596 30 1 JJEF CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCC)O1 13760507 UPGFSDYCNLVAHR-MBLBFXPISA-N 450.616 4.958 30 1 JJEF CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2cc(Cl)ccc2Cl)o1 28572644 VNYLUMAKIZBUFZ-LFVJCYFKSA-N 452.319 4.859 30 1 JJEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2csc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)c1 82061678 ZQJSFRLFZLKOBF-NRFANRHFSA-N 497.665 4.637 30 1 JJEF CCCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CC)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 299810383 VHMBAKSKEJLNDR-GJCHCMHOSA-N 476.585 4.550 30 1 JJEF CC(C)n1cc([C@]2(c3ccccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)c1=O 587770099 CBQLDKLNPFTFFX-SGANQWHYSA-N 496.380 4.734 30 1 JJEF COc1ccc([C@]2([C@@H](F)C#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1 961782390 XZLXNDRZJVZNSJ-BKMJKUGQSA-N 451.542 4.952 30 1 JJEF COc1nc2ccc(C#N)cc2cc1[C@H](c1ccco1)[C@@](O)(CCN(C)C)c1cccc(F)c1 1857763736 VVJFQTLKTBIKLL-XNMGPUDCSA-N 459.521 4.819 30 1 JJEF C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1C(=O)C[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]45C[C@]35[C@@H](O)C[C@]12C 2356455444 UKXKFPKPRCNTCJ-DKMHIONRSA-N 482.661 4.837 30 1 JJEF N#CCCN(CCC#N)c1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc(C(=O)O)cc3)C2=O)cc1 5582261 JXZMFFWUFBCJMH-QOMWVZHYSA-N 489.535 4.853 30 1 JJEF Cc1cc(COc2cccc([C@@]3(C(=O)Nc4ccccc4)C[C@H]3C(=O)NO)c2)c2ccccc2n1 29134922 CXYDXYHMTVHGIL-CUBQBAPOSA-N 467.525 4.524 30 1 JJEF C#CCOc1ccc(/C=C/C(=O)c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2O)cc1 84689239 VZSCJYNXGMVRSH-XNTDXEJSSA-N 465.509 4.519 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1 587886756 XYFIOMGELPXMEU-UHFFFAOYSA-N 463.320 4.504 30 1 JJEF C[C@H](NC(=O)[C@H](CC(=O)[C@@H](S)Cc1ccccc1)Cc1ccc(-c2ccccc2)cc1)C(=O)O 1772576807 TVEWUPDKLLNLJH-YLORPAJWSA-N 475.610 4.602 30 1 JJEF COc1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)n1 1857616820 PIYMXOFICQHOSH-UHFFFAOYSA-N 464.472 4.540 30 1 JJEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)[C@H](C)CC)[C@H](OC(=O)[C@@H](C)CC)C1 2356632587 OQZKLRWWSFIKGA-RAOPYDMRSA-N 464.599 4.537 30 1 JJEF C=CCN(C)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27734057 OVNZBUBAWDBPKW-PKTZIBPZSA-N 475.010 4.578 30 1 JJEF O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1 28868948 UVSFXLJLPPIILC-UHFFFAOYSA-N 478.423 4.945 30 1 JJEF CCCCN(CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(CC)CC)O2)nn1)CCCC 40934195 UFRMGVIHKCTURZ-VHCQPULKSA-N 473.706 4.535 30 1 JJEF CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(C#N)c3nc-2c1O)C(=O)C(F)(F)F 100729496 SNUVFAAECMQWDW-NRFANRHFSA-N 494.473 4.658 30 1 JJEF 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@@](C)(CO)[C@@H](O)CC[C@]21C 101651848 WKAINZFICWJPQH-IRJVFBETSA-N 486.693 4.658 30 1 JJEF CCOc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(CC)cc2CC)[nH]1 149992197 JSYGTBLHAPFVQD-UHFFFAOYSA-N 457.578 4.887 30 1 JJEF C[N@@+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2 254086017 CSYZZFNWCDOVIM-IPNCMXSSSA-N 484.616 4.996 30 1 JJEF in-man C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2ccc([N+](=O)[O-])cc2C#N)N1 587748291 UGXWWNZMXYPVMH-QKVFXAPYSA-N 455.287 4.782 30 1 JJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1NC(=O)OCC(F)(F)F 587893139 UPHNTGSMELZGDO-UHFFFAOYSA-N 459.251 4.815 30 1 JJEF N#Cc1cccc([C@@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962648381 ZZEJYRMQTVDWGV-GBXCKJPGSA-N 452.432 4.542 30 1 JJEF CC(=CC(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC(=O)[C@]12C 2356323296 AWDXEDPZZFRKNY-IZMARTNQSA-N 496.644 4.857 30 1 JJEF N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3cccc4c3CCCC4)no2)cc1 61897613 DXQJQZPLCZEPFU-XMMPIXPASA-N 490.585 4.593 30 3 JJEF