smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ncccn3)cc2Cl)c1 34799994 HPHUGTTXFHEACH-UHFFFAOYSA-N 431.858 4.782 30 1 IJEF C=CCn1c(O)c2n(c1=S)[C@H](c1ccc(OC)cc1OC)c1[nH]c3ccccc3c1C2 169693655 HPPQWDOTNGTNJH-JOCHJYFZSA-N 433.533 4.951 30 1 IJEF CN(CCc1nc2cc(C#N)c(C#N)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193467 AZQCCNJRQZDONE-UHFFFAOYSA-N 447.498 4.730 30 1 IJEF COc1ccc2c(c1OC)[C@H](c1cc(C#N)ccc1Cl)N(C(=O)c1ccccc1N)CC2 963141131 JWVYHDRXVUDRLY-QHCPKHFHSA-N 447.922 4.599 30 1 IJEF C=C(C)[C@@H]1COc2c(C)cc3oc4c(C[C@H]5OC5(C)C)ccc(OC)c4c(=O)c3c2[C@@H]1O 14719661 DKRRCMVELDIDAI-QXATTWAWSA-N 436.504 4.601 30 1 IJEF biogenic CCCCCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCOC)c2ccccc21 43073668 ZIGZNDGAMSUPTP-SOYKGTTHSA-N 434.540 4.531 30 1 IJEF 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)C(C)C 255242417 NARNEIUJGBMDIR-MGHPBQEQSA-N 446.672 4.755 30 1 IJEF N#CCCn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc3c(c2)OCO3)n1 587514568 GZOGNBYSUCHISJ-QHCPKHFHSA-N 441.487 4.778 30 1 IJEF CC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)C1 587624147 YFCRHRKCRPSERP-LLVKDONJSA-N 444.333 4.793 30 1 IJEF Cc1c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1-c1ccc(C#N)cc1 587763786 MLCPYPAVDPPPCQ-WHEQGISXSA-N 439.332 4.752 30 1 IJEF Cc1cc(Br)c(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587876979 RJPAHZISMKWGRD-UHFFFAOYSA-N 440.168 4.665 30 1 IJEF CC(C)COc1ccc(-c2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)cc1C#N 587923959 UZBKVWSIWNLZRJ-UHFFFAOYSA-N 441.578 4.779 30 1 IJEF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NCCC#N 4152793 WFUSUBKGQJPMBQ-AOYPEHQESA-N 439.515 4.874 30 1 IJEF COc1cc2c(cc1OC)[C@@H](/C(O)=N/Cc1cccs1)[C@@H]1c3ccccc3CCN1C2=O 8661697 ZCJRLCHDMSXUGJ-PKTZIBPZSA-N 448.544 4.759 30 1 IJEF CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)/C(=N/O)N2 13450125 UDFDMPQNFLJPJG-UHFFFAOYSA-N 443.528 4.870 30 1 IJEF Cc1ccc(Nc2nnc(SCC(=O)[C@H](C#N)c3nc4ccccc4[nH]3)s2)c(C)c1 18068016 PIZUVQUXNDYVFM-AWEZNQCLSA-N 434.550 4.743 30 1 IJEF COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@@H]1SCCS[C@H]1C3)CC2 101100061 IVOXPEAHOOVZCL-ZZTJDXDDSA-N 426.607 4.868 30 1 IJEF C=C1[C@@H](O)[C@H]2Cc3c(c(C)c4oc5ccc(C)c(O)c5c(=O)c4c3C)O[C@@]2(C)OC1(C)C 238777520 QTBGKLUEEXQABZ-JEIUEKOBSA-N 436.504 4.570 30 1 IJEF COc1ccc(-c2cccnc2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880048 OVOLKYVNRARHON-UHFFFAOYSA-N 425.315 4.774 30 1 IJEF Cc1ccc(N)cc1Oc1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880640 VSHRNXODJYLDOQ-UHFFFAOYSA-N 440.330 4.782 30 1 IJEF COc1ccc(CCNC(=O)c2nc(C(C)C)sc2-c2ccc(C#N)cc2)cc1OC 1857600076 GCHQHBDYZJREBN-UHFFFAOYSA-N 435.549 4.795 30 1 IJEF COC(=O)CSc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C 1857764558 IGIWAQXIWHOQBF-UHFFFAOYSA-N 445.504 4.638 30 1 IJEF COC(=O)[C@@H]1C(=O)C(C)=C2O[C@]3(C[C@]2(C)[C@@H]1C)[C@H](C)CC[C@@H]1C(C)(C)OC(=O)CC[C@@]13C 2356733922 GUSKPTPZRRTGAQ-OYGBXPKSSA-N 446.584 4.602 30 1 IJEF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O 33820983 FQABTKAQUPNRDK-RIOWZCLJSA-N 432.645 4.653 30 1 IJEF Cc1cc(-n2cccc2C=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878755 SLDQEQXBYXEIMS-UHFFFAOYSA-N 425.315 4.615 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2(O)CC2)cc1C(F)(F)F 587892265 DJWGOCNRHDURBD-UHFFFAOYSA-N 442.264 4.704 30 1 IJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)C2CCC2)[C@@]13C(=O)O 169327798 DLXZWZZIARHTNR-MXVHWSFQSA-N 428.569 4.644 30 1 IJEF CCC#CCOc1cc(Br)ccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587413328 MURVHRNKGPSWBU-VGOFRKELSA-N 427.294 4.739 30 1 IJEF C[C@@H](O)c1cnc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)s1 587899275 ZUMWYZWNJFFNFB-CQSZACIVSA-N 445.371 4.881 30 1 IJEF C=C(C)[C@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)-c2c(O)cc(OC)c(O)c21 13373229 JBNMCXJOVKMBOP-CYBMUJFWSA-N 448.471 4.985 30 1 IJEF biogenic COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccccc1F 82231045 HWHMWNFAIBSALP-QJBKUUQYSA-N 441.499 4.765 30 1 IJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)c2ccco2)[C@@]13C(=O)O 101334315 PESZDBFYYZZLPN-LMPWWXCUSA-N 440.536 4.751 30 1 IJEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1ccccc1Br 103202916 BUYZBVMIYIOLQK-JVSVPPQZSA-N 433.342 4.919 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2(C(=O)O)CCCC2)cc1 587883790 YFFOGVKKOJWIKF-UHFFFAOYSA-N 430.331 4.600 30 1 IJEF Cc1ccc([C@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1C 962713282 UGUUCEQQKDCFMS-WMZOPIPTSA-N 435.339 4.866 30 1 IJEF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356589977 ZMFBQPNWMBSJHU-YZXFEYCYSA-N 428.613 4.893 30 1 IJEF C[C@@H]1C(=O)N(CCCCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1 38148513 HOPXHIBFQDUWSS-QZBDRJEFSA-N 439.947 4.639 30 1 IJEF CCCCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2s1 137568939 ZTFKZUHETQRKBZ-PWRODBHTSA-N 436.618 4.562 30 1 IJEF CC1=CC(=O)C[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21 473132414 RZRLKYGESQIOSC-WYOSMABTSA-N 436.624 4.542 30 1 IJEF C#CCN(Cc1nc2ccnc(Cl)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190643 LYFZNHHJDKKPBG-UHFFFAOYSA-N 442.906 4.996 30 1 IJEF Cc1cc(Oc2ccccc2OCCn2ccc(O)nc2=O)c(Cl)c2cc(C#N)ccc12 1772603525 REZMYNXXBQKUSH-UHFFFAOYSA-N 447.878 4.807 30 1 IJEF COc1cc(C=CC(=O)c2cc(Cl)cc(Br)c2O)cc(OC)c1OC 2356727115 HNYMRQBWNRUCOR-UHFFFAOYSA-N 427.678 4.730 30 1 IJEF Cc1ccc2cc(CN(CCc3ccccc3)/C(S)=N\CCCN(C)C)c(O)nc2c1 6409585 FRHCDROZIJWWRG-UHFFFAOYSA-N 436.625 4.531 30 3 IJEF CCOc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4F)CC3)c(C#N)cc2c1 116198289 RQXUPDSAFGWKMO-UHFFFAOYSA-N 449.555 4.553 30 1 IJEF in-vivo N#Cc1cc(Cl)c2nc(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)[nH]c2c1 587119570 YLQKGCGNUGAYLZ-UHFFFAOYSA-N 446.776 4.927 30 1 IJEF CCCc1c(O)ccc2c1O[C@@](CC#N)([C@H]1CCCN(C(=O)OC(C)(C)C)C1)CC2=O 587479806 UWVZEKYTPZXARL-UPCLLVRISA-N 428.529 4.609 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc2nc(O)n(-c3ccc(Cl)cc3)c(=O)c2c1 587909161 RBTIDMUVJQDTEH-UHFFFAOYSA-N 437.282 4.807 30 1 IJEF CCCCCCC[C@H]1C(=O)C=C(I)[C@@H]1OCCCCCC(=O)O 49872239 AEIHLYLFNBJVQX-KBXCAEBGSA-N 436.330 4.895 30 1 IJEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OCC)c1 104071127 ZBQAIQWWYUAPOA-OMSIWZRRSA-N 443.540 4.815 30 1 IJEF COc1cc2c(cc1OCCNC1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2 299832943 GZCGXZBXJSJTIU-RCCKNPSSSA-N 434.580 4.885 30 1 IJEF CC(C)c1ncc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl 473194477 KECYUIPHGVFYTD-UHFFFAOYSA-N 446.891 4.857 30 1 IJEF COC1(c2csc(Sc3ccc4c(c3)OCC/C4=N\OCC#N)c2)CCOCC1 28761812 MZFOMWGESVDUHE-PTGBLXJZSA-N 430.551 4.578 30 1 IJEF CCOc1ccc(Cc2nc3cc(/N=C(\N)c4cccs4)ccc3n2CCN(C)C)cc1 34875292 OONWYAYSZPBRNE-UHFFFAOYSA-N 447.608 4.686 30 1 IJEF N#C[C@@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)Nc1cc(F)ccc1F 95797477 BMTILATYGLWQGK-VJBWXMMDSA-N 437.421 4.655 30 1 IJEF O=Cc1csc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587897688 PIFJSIKHRCQGMQ-UHFFFAOYSA-N 429.328 4.640 30 1 IJEF N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)cc1 28370928 RRLPKUJYAGTYEF-UHFFFAOYSA-N 448.482 4.787 30 1 IJEF CCCCCCCCCCCCCCCC(=O)N1CCC[C@@H]1[C@@H](O)CP(=O)(O)O 43640911 VDNUOTUEHHFXCO-RTWAWAEBSA-N 433.570 4.997 30 1 IJEF C=C1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 119208543 XLHFBXMTUNORSV-UBOMBXIDSA-N 430.629 4.685 30 1 IJEF in-man C/C=C(/C)C(=O)OC/C(C)=C\C(=O)O[C@@H]1CCC2=C(O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 238766226 JCOHWGZUTSZMSX-UZOUQCFNSA-N 430.541 4.911 30 1 IJEF C=C1C[C@H](OC(C)=O)[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CCC[C@@]32C)O[C@H]2C=C(C)C(=O)C[C@H]12 2356506552 MFXHMTFUSJVXOV-NYFXKBDTSA-N 444.612 4.771 30 1 IJEF C=C(C)C[C@H](O)c1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C=CC(C)(C)O2 2356725783 UBDPKVHRYPYJQX-SFHVURJKSA-N 436.460 4.761 30 1 IJEF O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccc(OCc4ccccc4)cc23)cc1)NO 13528116 XEWAXQQWHKCUTB-JLHYYAGUSA-N 441.531 4.598 30 1 IJEF O=C1Nc2ccc3ncsc3c2[C@@H]1/C=N/c1ccc(S(=O)(=O)Nc2ccccc2)cc1 169685158 KDKUNKCGYYDVFM-FZJZADEZSA-N 448.529 4.535 30 1 IJEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]2(O)C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 255259674 PPPHAARYIMWGSU-KNUUDLMWSA-N 440.624 4.948 30 1 IJEF NC(=S)N/N=C(\COc1cccc(-c2ccccc2)c1)c1ccc(Br)cc1 473112904 GPRFCNSERMDDAJ-HIXSDJFHSA-N 440.366 4.732 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Br)o2)N1 587681931 LOKPDIUKIMVBOJ-XXFAHNHDSA-N 428.099 4.635 30 1 IJEF O=Cc1ccc(COc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)o1 587882334 VKKPVFASUZZMRR-UHFFFAOYSA-N 442.298 4.688 30 1 IJEF CCOC(=O)CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C2=C1CC(C)(C)CC2=O 43075220 JNRDJHLYDOCDSN-UHFFFAOYSA-N 435.564 4.935 30 1 IJEF CCCCCCOC[C@]12C[C@@H]3[C@H](C)C(=O)C[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 100879631 BKZCWAIQCBLYOI-YDIDAGRLSA-N 430.585 4.687 30 1 IJEF 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)C(C)C 2356498232 NARNEIUJGBMDIR-OBODLLQUSA-N 446.672 4.755 30 1 IJEF C#Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(=N)N(C)C)cc2)cc1 34047868 HXWYZWCMIBETEK-UHFFFAOYSA-N 444.922 4.713 30 1 IJEF C=CCc1cccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c12 586937587 QNRCNCGSIZJSGN-LJQANCHMSA-N 429.611 4.681 30 1 IJEF Cc1c(F)cccc1[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962703805 MVBGICJMBOQCMU-RDJZCZTQSA-N 439.302 4.697 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@@]12C 2356464607 PPPHAARYIMWGSU-SSEOIVBVSA-N 440.624 4.948 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cccs1 82230983 GCJCYKZEWRPROT-WZEULVHWSA-N 429.538 4.687 30 1 IJEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccc(Cl)cc3)cc2)c1 100106496 GQXNNWYLCOQYSZ-BKFWDETESA-N 428.923 4.850 30 1 IJEF N#Cc1ccc(OCCCN2CCC([C@](O)(c3nccs3)C3CCCC3)CC2)cc1 103256790 INLKZOGWBUSMOY-DEOSSOPVSA-N 425.598 4.574 30 1 IJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(OC)c(OC)c1 104002949 GVNBPANBMYACHW-VHVXKRGMSA-N 435.476 4.684 30 1 IJEF Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1 299827154 OZKTZUXQFQDGJS-UHFFFAOYSA-N 427.530 4.528 30 1 IJEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356406071 MCQZOFFNRLHOQF-ZEUGOOQNSA-N 446.672 4.899 30 1 IJEF C[C@@H]([C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O)[C@H]1C[C@](C)(C(C)(C)O)O1 2356610553 PICAJQQOEBUQNI-GZRAFTTJSA-N 442.640 4.836 30 1 IJEF C=CCN(CC=C)c1nc(NCc2cc(F)ccc2F)nc(Oc2ccc(OC)cc2)n1 82066159 QXLFAPREIFMGLT-UHFFFAOYSA-N 439.466 4.741 30 1 IJEF N#Cc1cc(Nc2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1 95578838 BVCWYGUUPRWTEA-GOSISDBHSA-N 433.878 4.797 30 1 IJEF CCOC(=O)C1=C(C)N(C)/C(=C/c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C1=O 95592315 UCGMORVHDDVSFO-XDHOZWIPSA-N 432.442 4.805 30 1 IJEF CCOC(=O)C1=C(c2ccoc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-] 101118198 XNTMLZUPHJCKBD-IMVLJIQESA-N 431.488 4.599 30 1 IJEF O=C(C[C@H](CC(=O)Nc1ccc(Br)cc1)c1ccc(Cl)cc1Cl)NO 103232228 TYGGYLVGODBCDX-JTQLQIEISA-N 446.128 4.764 30 1 IJEF C#CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C 103248341 CTGSLKYRZVBABZ-UHFFFAOYSA-N 429.608 4.972 30 1 IJEF CC1(C)C=Cc2c(ccc3c(=O)c(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)coc23)O1 211567298 ACTWZOURANEXCA-UHFFFAOYSA-N 430.309 4.943 30 1 IJEF C#CCN(Cc1nc2cc(Cl)cnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190184 HMRYHAHUUFXAPV-UHFFFAOYSA-N 442.906 4.996 30 1 IJEF CC1(C)C[C@H]2[C@@H](C1)C(=O)c1cc(C3=CC(=O)[C@H]4CC(C)(C)C[C@H]4[C@@]3(C)O)ccc1[C@@]2(C)O 2356417083 OXNOWBXUNODURU-LVZIHFGASA-N 436.592 4.912 30 1 IJEF C=C1CO[C@]2(OCC)C=C3C=C[C@H](OC(=O)C=CC=C[C@H](C)CC)[C@H](C)[C@]3(C)C[C@@]12O 2356671146 PETGWKRQLLLVIQ-JPHDGONLSA-N 428.569 4.649 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)C(C)(C)O)C[C@@H](O)C[C@@H]1O 33820653 BWFQMABKLLTETH-YGQRWWDYSA-N 430.629 4.884 30 1 IJEF in-vitro CC(=O)S[C@H]1CC(=O)C=C2[C@H]3C[C@@H]3[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@]21C 118922753 MQRXDHATTXLHCB-GYFGPDSSSA-N 440.605 4.564 30 1 IJEF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 587649443 JQZQNNUEAGVROY-UHFFFAOYSA-N 441.315 4.891 30 1 IJEF CCOc1cc(C)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587884244 GQNCYFLDVQKTKP-UHFFFAOYSA-N 427.331 4.959 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Cl)cc1Br 587889516 MOUJDXBOQFNPLI-UHFFFAOYSA-N 432.532 4.515 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1C(=O)NC1CCCC1 587893722 AJSGORSHKZRDMD-UHFFFAOYSA-N 447.337 4.515 30 1 IJEF CCCCCCCCNCc1ccc(CNC(=O)c2csc3ncnc(O)c23)cc1 1857578561 SZWXXUKSELBLQK-UHFFFAOYSA-N 426.586 4.777 30 1 IJEF O=C(COc1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1)Nc1ccc2c(c1)COC2=O 1857649460 BDIHMOMPFWOHNY-ZHACJKMWSA-N 449.409 4.549 30 1 IJEF CCCCCCC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)n1cnc2c(N)ncnc21 2356415514 NLNHJQPOBHCYDD-GOSISDBHSA-N 439.560 4.616 30 1 IJEF CC(C)[C@@H](C)C=C[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@@]21C 2356660260 ITMUZJMPSMWNMS-OEXDHTSJSA-N 444.656 4.531 30 1 IJEF O=C(O)[C@H]1CC(=O)N(CC23CC4CC(CC(C4)C2)C3)/C(=N/c2ccc(Cl)cc2)S1 473082239 GLSLQFUJAMYDQX-IWENTCQFSA-N 432.973 4.963 30 1 IJEF Cc1cc(Cl)cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1C 473200812 AQTFFLWOFLHBCQ-UHFFFAOYSA-N 431.876 4.956 30 1 IJEF CC(C)(C)Oc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 587881248 QYTWQGAGVCZAIJ-UHFFFAOYSA-N 435.307 4.789 30 1 IJEF CCN[C@H]1CCSc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587898925 PQQSQGKVXYLGGP-FQEVSTJZSA-N 433.404 4.850 30 1 IJEF O=C1Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2/C1=C1/Nc2ccccc2/C1=N\O 653850093 NSLIISQPJWPBAP-NZYJOVLSSA-N 430.851 4.560 30 1 IJEF O=C1C=C(c2ccccc2)c2c(c(-c3ccccc3)cn2S(=O)(=O)c2ccccc2)C1=O 1772607842 MKBGVLPZQOCUOQ-UHFFFAOYSA-N 439.492 4.589 30 1 IJEF COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccc(F)cc4)nn3)cc2)cc1 1772633184 HYVGZYJYSNXDDI-GIDUJCDVSA-N 443.478 4.949 30 1 IJEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc2c(N(C)C)cccc12 1857577871 OWWKQHAHLPIKCG-IBGZPJMESA-N 433.577 4.853 30 1 IJEF CCCCCCCC[C@@H](CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1c[cH-]c(=O)nc1 2356292679 UGAJDRMLZCYKCU-RBBKRZOGSA-N 425.573 4.508 30 1 IJEF CC1(C)CCC[C@]2(C)[C@@]3(CCC4=CC(=O)OC4)OC=C[C@@]12[C@H]1C[C@@]3(C)C#CCCC(=O)O1 2356375976 NBZVGLTURQMTDR-RVTLOELMSA-N 438.564 4.854 30 1 IJEF C=CCNC1=N[C@H](c2ccccc2)C(C(=O)OC)=C(C)N1Cc1cccc(C(F)(F)F)c1 199425784 BEVITZWGEILUJP-OAQYLSRUSA-N 443.469 4.841 30 3 IJEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(CO/N=C\OCc2ccccc2)cc1 28647293 DIVDOZNOMGACTF-YSMPRRRNSA-N 439.418 4.603 30 1 IJEF C=C[C@H]1C[N+]2(CC(=O)c3ccccc3)CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 28823477 LUTQRSGQMUCMGK-LZRPLQNMSA-N 443.567 4.571 30 1 IJEF CCOC(=O)c1ccc(N/C(=N/c2cccc([C@H]3CN4CCSC4=N3)c2)SC)cc1 29547267 APLHHIGXPWOQTG-LJQANCHMSA-N 440.594 4.785 30 1 IJEF CCCCCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 36757768 FDTNPGNXZBBZIQ-HSZRJFAPSA-N 425.525 4.847 30 1 IJEF O=C(Nc1ccc(Br)cc1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573574 BCCNGOLVBDBRNZ-UHFFFAOYSA-N 433.068 4.996 30 1 IJEF biogenic N#Cc1ccc(CN(Cc2ccc(C#N)cc2)C2=C[C@H]3c4ccccc4C(=O)N[C@H]3C=C2)cc1 101081387 CUZXQJVUXIAKKV-NSOVKSMOSA-N 442.522 4.782 30 1 IJEF C=C[C@@](C)(O)CCC=C(C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 2356384862 PGBVSJKVNNPZJQ-RUZDIDTESA-N 426.509 4.501 30 1 IJEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)[C@]1(C)O[C@@H]1C 2356507648 ZLUFZWBQPPVUMF-BLKGLHNWSA-N 430.585 4.828 30 1 IJEF C=CCCCCCCCCCCC[C@]1(O)C=C[C@@H]2N(CCCCCNC(=N)N)CCCN21 2356874176 YTPQOGZRWZBIOQ-RSXGOPAZSA-N 447.712 4.709 30 1 IJEF CC[C@H](C)/N=C(\O)[C@H]1c2ccccc2C(=O)N1Cc1cc(Br)ccc1OC 20152503 RKRVBPALJNFGSR-ORAYPTAESA-N 431.330 4.910 30 1 IJEF O=C(CC1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1)Nc1ccccc1F 36322451 YQHKVGJQICUJMY-UHFFFAOYSA-N 441.506 4.502 30 1 IJEF C[C@H](NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1ccccc1 68573727 JIOOYMLWOFURHL-XVKPBYJWSA-N 433.217 4.899 30 1 IJEF biogenic CCOc1ccc(-c2cc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)no2)cc1 84731117 KRUHXPUUYRFLGC-BUHFOSPRSA-N 429.494 4.656 30 1 IJEF CC(C)[C@@H](C)CC[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@@]21C 136377909 GLJKDOOTTFSYAH-NZBAGNKWSA-N 446.672 4.996 30 1 IJEF COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)C[C@](C)(O)C4)cc12 1857616467 FVGUKPOYBXSMGS-XDHUDOTRSA-N 432.911 4.852 30 1 IJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)OCc2ccccc2)[C@@H]1C/C=C1\C=COC1=O 1857772595 LGTDUUUPPFRLAO-AMOAYSONSA-N 436.548 4.867 30 1 IJEF OCC/N=C(\O)c1cccc(-c2nccc3[nH]nc(-c4cccc(C(F)(F)F)c4)c23)c1 82078799 QMOWGMJYODZVIZ-UHFFFAOYSA-N 426.398 4.608 30 3 IJEF COc1cc([C@@H]2C3=C(CCCC3=O)N=C3C2=C(C)NN3c2cccc(C)c2)cc(OC)c1O 103917656 LNIRDDJQYPFYTA-QHCPKHFHSA-N 445.519 4.519 30 3 IJEF COc1ccc(/C=C(\F)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Br 40584515 GBFMAAFKZRPNDP-ZSOIEALJSA-N 425.250 4.677 30 1 IJEF CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)CCSC 43327999 ICFLJHGXRDQSAM-VXKWHMMOSA-N 441.726 4.875 30 1 IJEF C[C@](O)(c1ccc(S(=O)(=O)c2ccc(CC3(C#N)CC3)cc2Cl)cc1)C(F)(F)F 64560733 GXMKJDRDNOREPB-SFHVURJKSA-N 443.874 4.789 30 1 IJEF CC[C@@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C3C[C@@H](C)OC=C3C(=O)[C@]2(C)OC1=O 102155924 ZEAIQOGZNMITAD-ACICOGERSA-N 436.504 4.526 30 1 IJEF Cc1ccc2c(c1)/C(=N/c1ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c1)C(=O)N2 103182878 ALFXAAJLEGZPJQ-UHFFFAOYSA-N 429.863 4.830 30 1 IJEF CC(C)(C)OC(=O)N1CCC(c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)CC1 587623337 FQOYBTSRDHMJSV-UHFFFAOYSA-N 444.333 4.793 30 1 IJEF C=C1[C@H]2C[C@H](O)C(C)=CC[C@H](OC(=O)CC)[C@H](C)[C@@H]3CC[C@](C)([C@H](OC(=O)CC)C2)[C@@H]13 2356580332 OWCBTQHCAJVNCT-LRSNIUNRSA-N 432.601 4.976 30 1 IJEF COc1ccc(C(=O)/C=C/c2cc(-c3cccnc3)ccc2N2CCN(C)CC2)c(F)c1 28472923 YMVFTEKQEGGNJA-UXBLZVDNSA-N 431.511 4.544 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@@H](C)CC[C@H](O)C(C)(C)O)CC[C@@H]23)C[C@H](O)C[C@@H]1O 35073569 WFZKUWGUJVKMHC-DKXBLZRQSA-N 432.645 4.676 30 1 IJEF in-vitro C=CCn1c(=O)c([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(C)oc(=O)c32)cc2ccccc21 103184003 BSBWZDUBXJIRDR-JOCHJYFZSA-N 443.499 4.617 30 1 IJEF Cc1cc(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587124034 HTHSZNREMAGYFX-UHFFFAOYSA-N 441.328 4.958 30 1 IJEF Cc1c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1-c1ccc(C#N)cc1 587763787 MLCPYPAVDPPPCQ-XMHCIUCPSA-N 439.332 4.752 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCc2ncc[nH]2)cc1Cl 587878840 WEDXPEXBOJWZGL-UHFFFAOYSA-N 447.753 4.692 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(Cl)cc(C(=O)O)c2c1 587885095 XWTHFKUHKJGZNW-UHFFFAOYSA-N 447.705 4.604 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(F)c1F 587893190 NDLTWULZPBGLEO-UHFFFAOYSA-N 433.079 4.745 30 1 IJEF CCN(CC)S(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C(F)(F)F)c1 587913916 NVFCVOOYAAOGHN-UHFFFAOYSA-N 445.890 4.798 30 1 IJEF CC(=O)OCC1=C[C@H](C2=C(C)C(=O)C=C3C(C)(C)CCC[C@@]32C)O[C@@H]2C=C(C)C(=O)C[C@@H]12 2356414887 UOOXZXRPXMNXAO-FVXYUFHJSA-N 438.564 4.821 30 1 IJEF COc1ncccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176544 AXVWJYYDOBJOLB-FQEVSTJZSA-N 434.517 4.944 30 1 IJEF CCOc1ccc(Nc2c(C3CC3)c(N[C@H]3CC[C@H](N)CC3)c(C#N)c3ccnn23)cc1 100095297 GSFDCJSBCRAAKR-HDICACEKSA-N 430.556 4.907 30 1 IJEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)C#CCC2CCCC2)[C@]13C(=O)O 195329358 JXEWVLUMGXVMPQ-TTYKDAMDSA-N 438.608 4.856 30 1 IJEF Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nc2ncnn12 207617902 CHZDODUAODTFCU-UHFFFAOYSA-N 435.285 4.911 30 1 IJEF CCOC(=O)C1=C(C(=O)O)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 299859490 FUBWBNUHCAQOLR-NRFANRHFSA-N 445.515 4.585 30 1 IJEF C=CCN(c1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1 621439779 XOEFASSETBFDGP-IEGUWTFLSA-N 444.572 4.762 30 1 IJEF C#CCn1c(CCCC)nc(Cl)c1[C@@H](Nc1ncccn1)P(=O)(OCC)OCC 1857766031 NYTIYYCXMKFCJA-SFHVURJKSA-N 439.884 4.679 30 1 IJEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CC[C@H](O)C(C)(C)O)C[C@H](O)C[C@H]1O 2356345620 WFZKUWGUJVKMHC-GOBBRHLVSA-N 432.645 4.676 30 1 IJEF CNc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1 40898708 LXDVOYNFTASCAC-UHFFFAOYSA-N 427.508 4.738 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)[C@](C)(O)CO)C[C@@H](O)C[C@@H]1O 43100017 BXQJQHRLBLTYMC-SYGKCOSYSA-N 444.656 4.699 30 1 IJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@H]4CCCC[C@H]24)[C@]13C(=O)O 101366194 REZIHIZGGBNRQM-NROWMJKYSA-N 425.569 4.856 30 1 IJEF CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=S)N[C@H]2c1cc2ccccc2[nH]c1=O 103277953 PWKHIZAZOXCCNB-QFIPXVFZSA-N 429.545 4.607 30 1 IJEF Nc1ccc(NCc2ccccc2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879775 IYVSRLCSTKRKIX-UHFFFAOYSA-N 438.358 4.898 30 1 IJEF O=C([C@@H]1Cc2ccccc2[C@](c2ccc(F)cc2Cl)(C(F)(F)F)N1)C(F)(F)F 962765004 LTWVEFJOKJPRRC-HOCLYGCPSA-N 425.731 4.931 30 1 IJEF Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1C#Cc1cc(-c2cnn(C)c2)c[nH]c1=N 1857551135 KMLDXIQOXBFVGN-UHFFFAOYSA-N 441.922 4.509 30 1 IJEF CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)Nc1ccccn1 2356321955 IUKFSWFSARXIDE-YTFSRNRJSA-N 430.552 4.566 30 1 IJEF CCCCN1/C(=N/Nc2n[nH]c(=O)c3ccccc23)SC[C@H]1c1ccc(Cl)cc1 38807604 LVCRBPPARDFEHP-LECRTAGSSA-N 427.961 4.850 30 1 IJEF C[C@H]1CCC[C@H](C)N1CC#CCn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=O 103171442 GJTRLIPPALRZRX-PMACEKPBSA-N 434.971 4.621 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2ccc(Br)cc2)N1 587682227 RLKRLBSYTHQZQB-XODWSEBVSA-N 441.138 4.909 30 1 IJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1-n1cccc1C(=O)O 587881095 MUUUMGIURMPPRQ-UHFFFAOYSA-N 441.314 4.501 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2cc(C(=O)O)oc12 587890237 WUSSBRHSNFZVRF-UHFFFAOYSA-N 436.678 4.802 30 1 IJEF CCCCCCCCCCSc1nnc(Cc2nn(C)c(=O)c3ccccc23)n1C 1772609481 OHIYRALDDVUZPA-UHFFFAOYSA-N 427.618 4.886 30 1 IJEF CC(C)[C@@H](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 2356600360 IWGWPVDUFIKVSN-WHNRONARSA-N 446.672 4.755 30 1 IJEF CC(C)[C@H](C)C=C[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@@]21C 2356679787 HCTBYXCIKJUVQB-PEGINKIHSA-N 442.640 4.548 30 1 IJEF CC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@@H]1c1cccc(Br)c1 199728513 PJSAYSVMMOMYBI-LJQANCHMSA-N 433.346 4.883 30 3 IJEF C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)Nc3ccc(OC)cc3)cc2)CC1 28760485 YGFATRWSUQNXGF-MHZLTWQESA-N 441.575 4.841 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(F)cc1 82231059 JCOOCMZIZQCKNS-ZLWDCAQUSA-N 441.499 4.765 30 1 IJEF O=C(O)c1cc(Br)cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586910402 IDCWXXFCWYVVMZ-LJQANCHMSA-N 449.345 4.673 30 1 IJEF N#CC[C@@]1(c2ccc(Br)o2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546362 WEPTWSQWWXGCSG-XLIONFOSSA-N 426.222 4.518 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2ccc(Cl)cc2[N+](=O)[O-])N1 587692042 ANHAVTGAYDVKTD-XQMFHTHTSA-N 441.684 4.708 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)Nc2ccccc2)c1 587883029 SJWQOMADBSZPGL-UHFFFAOYSA-N 437.326 4.956 30 1 IJEF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccc(Cl)s2)(C(F)(F)F)N1 962711141 SDVQLCYNYCXASU-YGRLFVJLSA-N 447.759 4.964 30 1 IJEF COc1ccc([C@H](CNC(=O)C=Cc2ccccc2)C(=O)C=Cc2ccccc2)cc1OC 2356332172 AMILGQDSXRGLMA-DEOSSOPVSA-N 441.527 4.900 30 1 IJEF O=[S@@]1O[C@H](c2ccc(Cl)cc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 26007109 LWWFITJFMDRZES-YJRQDOMCSA-N 444.727 4.501 30 1 IJEF C=C(C[C@H](c1ccc(O)cc1)c1c(O)cc(O)c(-c2cc(OC)cc(=O)o2)c1C)OCC 28570609 ILEJZSIVWGEINV-LJQANCHMSA-N 438.476 4.813 30 1 IJEF biogenic Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)n2ncnc2n1 207607891 ZJSSNYZJKAOBHJ-UHFFFAOYSA-N 435.285 4.911 30 1 IJEF NC(=S)N/N=C(\COc1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1 473115492 SXAGFIJLENEKLU-HIXSDJFHSA-N 440.366 4.732 30 1 IJEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(Br)c1F 587894507 MTMZMFDGUNNLKJ-UHFFFAOYSA-N 429.116 4.914 30 1 IJEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@H]2[C@H]1O 2356321952 IIAUCUILGPRUPX-GSSZASGTSA-N 439.625 4.539 30 1 IJEF N#CN/C(=N/c1cccc(Cl)c1)N[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 25980659 JWCDMFSLLGMXNN-GOSISDBHSA-N 433.730 4.933 30 1 IJEF C/C(=N\OC(C)(C)C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4 29041266 KRCUBKFBOPSUJT-VVEOGCPPSA-N 441.535 4.603 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)NC2CCCCC2)c1 587882567 GERPWBXNWYXYAL-UHFFFAOYSA-N 443.374 4.766 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)C[C@H]2Nc3ccccc3NC2=O)cc1 587906457 GUFRMILYNICAEB-JOCHJYFZSA-N 445.906 4.510 30 1 IJEF COc1ccc(C#Cc2ccccc2)c(C[C@H](C)NCCc2ccc(OC)c(OC)c2)c1 27732101 UHJMQXWPGNBRQY-NRFANRHFSA-N 429.560 4.876 30 1 IJEF COc1ccc(-c2nnc(SC/C(=N/O)c3ccccc3)n2-c2ccccc2)cc1OC 96924044 COKJQVDTDMLYTP-OOAXWGSJSA-N 446.532 4.922 30 1 IJEF CN(C)/C=N/c1c(C=O)c(-c2ccc(Cl)cc2)nn1-c1ccc(Br)cc1 103215929 UISYNVXMOVPCPN-WSDLNYQXSA-N 431.721 4.989 30 1 IJEF CCOc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(CC)cc2C)[nH]1 150303108 RTSJQPOACTWCIE-UHFFFAOYSA-N 443.551 4.633 30 1 IJEF CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4C=CC5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 1857565811 JRBQPTFYQRGHFB-JLLNYYHVSA-N 436.592 4.947 30 1 IJEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1CC[C@H](C)CCOC(C)=O 2356677335 PHPMYGWKQZJPMD-XOPZCCAKSA-N 436.589 4.849 30 1 IJEF N#Cc1cccc(C(=O)Nc2cc(N3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)c1 49047101 TZQNHHGKGQGOOH-UHFFFAOYSA-N 442.485 4.894 30 1 IJEF C=C(CC[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 138568463 WSMFTAOUFQTYDT-PBCPXJMRSA-N 446.672 4.611 30 1 IJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3ccccc3)[C@@]2(C)CO)[C@@H]1C/C=C1\C=COC1=O 169346728 IQFMXQZXDXKMHJ-AMOAYSONSA-N 436.548 4.980 30 1 IJEF CCCCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2cccc([N+](=O)[O-])c12 587646494 CJOCGXUQYKMSIK-IBGZPJMESA-N 443.544 4.734 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccc2OC(F)F)N1 587712403 ABIDSQBCKROTTO-WYRIXSBYSA-N 425.248 4.881 30 1 IJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(N3CCCC3)cc2)N1 587765585 KGKNFJDNLNAJFQ-NYHFZMIOSA-N 428.349 4.880 30 1 IJEF Cc1ccc([C@@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1C 962713278 UGUUCEQQKDCFMS-FUHWJXTLSA-N 435.339 4.866 30 1 IJEF COc1cc2c(cc1OC)C(=O)[C@H](C[C@H]1C=CN(Cc3ccccc3C)C=C1C(C)=O)C2 1772583916 UXXRHYNFNMKJKO-DENIHFKCSA-N 431.532 4.876 30 1 IJEF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(C#N)n2)[C@H]1c1cccs1 1857550823 GEVDZRPHNVVMFD-FCHUYYIVSA-N 430.533 4.590 30 1 IJEF CC(C)CC(=O)[C@@]1(O)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@@H]1C 2356803213 WVJJHXROHBWNIU-VJUTWCBFSA-N 426.597 4.861 30 1 IJEF C=C[C@](C)(O)CC/C=C(\C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 14454975 PGBVSJKVNNPZJQ-CTSIERMWSA-N 426.509 4.501 30 1 IJEF biogenic,in-vitro CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(Cl)c2F)c2cccc(OC)c12 102064887 HMUBKNQVYXZZOI-ZDLGFXPLSA-N 431.847 4.678 30 1 IJEF CC(C)[C@H](C)C=C[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@@]21C 2356660253 ITMUZJMPSMWNMS-BKBUCONMSA-N 444.656 4.531 30 1 IJEF O=C(O)[C@@H]1CCCN(CCON=C2c3cc(Cl)ccc3CCc3ccc(Cl)cc32)C1 13863082 NEJKSVFHSYFMSY-QGZVFWFLSA-N 447.362 4.658 30 1 IJEF Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@H](C(C)C)C1 40935002 XWHYSVNUMRPMMH-NRFANRHFSA-N 438.963 4.772 30 1 IJEF N#Cc1c(-c2cccs2)c(C#N)c2nc(O)c3c(-c4ccccc4)csc3n2c1=N 84619332 FBMWPCDUINUDAF-UHFFFAOYSA-N 425.498 4.873 30 1 IJEF CC=C(C)C=C(C)C=CC=C(C)C=CC(=O)[C@@]1(C)C(=O)N[C@H](Cc2ccc(O)cc2)C1=O 2356326236 VXYKTSLHEMJALI-YIXXDRMTSA-N 433.548 4.549 30 1 IJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](CC(=O)C[C@H](C)O)C2=CO1 2356413084 MSBQTVXNYIKLFR-IISZXMOGSA-N 434.960 4.506 30 1 IJEF COC(=O)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@@]21C 2356853490 RGRQNEBYOCTLBK-CLHYYREUSA-N 440.580 4.817 30 1 IJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3ccco3)[C@@]2(C)CO)[C@@H]1C/C=C1\C=COC1=O 169346726 YBSZLTKZBMCRAG-LQAKZLRUSA-N 426.509 4.573 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C[C@@](C)(O)C(F)(F)F)(C(F)(F)F)N1 587710846 UNVZNOPPQQXYRB-KEMBBXRSSA-N 438.181 4.583 30 1 IJEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C)=CCN1CN(C)c2ncnc(N)c21 2356782271 DKTYOOHSBIGARJ-HXZQRMBDSA-N 439.648 4.769 30 1 IJEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)[C@H](Oc3ccc(C=O)cc3)CC[C@@](C)(O)[C@H]2O1 2356793060 GZSMJZLQGWUABN-GSYQAIKPSA-N 442.596 4.554 30 1 IJEF Cc1cc2c(c(/C=N/c3ccc([N+](=O)[O-])cc3)c1)O[C@]1(C=C2)Oc2ccccc2C(=O)N1C 5848348 VCQGNIHNDGBKKY-IAWFGPOKSA-N 441.443 4.878 30 1 IJEF CCC(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1 45384973 MNKMBYRMJVXBPK-SFHVURJKSA-N 446.776 4.992 30 1 IJEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)C=C[C@]12C 85846533 XLQMXFLVEPHCGW-MIRXNBLZSA-N 438.520 4.943 30 1 IJEF biogenic CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(C#N)cc(Br)c4[nH]3)c2)c1 587231966 JIUBFIGFRWZQNN-UHFFFAOYSA-N 445.320 4.814 30 1 IJEF C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C5\NC=Cc6nc[nH]c65)C(=O)[C@]4(C)[C@H]3CC[C@@]21C 1772626251 CTJGGHCJWPADRH-OQKILYSRSA-N 431.580 4.898 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356738745 WWJJKDQPDURSCE-WBZYAEBOSA-N 444.656 4.820 30 1 IJEF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]21 2356849329 PVFXSQPBFXRMRD-BXZUJWFASA-N 437.632 4.977 30 1 IJEF N#Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1 49112337 XMQVCCMHEXLSPC-UHFFFAOYSA-N 426.423 4.510 30 1 IJEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)Cc1ccc(Br)cc1 103223753 WLEWTPXNBXEKPB-FRSVKTGGSA-N 447.369 4.847 30 1 IJEF C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)OC(C)(C)C)C(=O)/C=C\C(=O)O1 169293653 LPLAACNLNHQITO-UQIDIUFOSA-N 438.561 4.602 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])c(Cl)cc1Cl 587877537 ABKXHCDSRVHGJD-UHFFFAOYSA-N 432.090 4.919 30 1 IJEF N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cscn2)c1 1857574591 VXQKVGKXAVZJTA-UHFFFAOYSA-N 440.475 4.593 30 1 IJEF CC(=O)C1=C(C)N=C(SCc2nnc(-c3ccc(C)cc3)o2)N[C@@H]1c1ccc(F)cc1 1857762181 BGMQXHUBSICSPS-OAQYLSRUSA-N 436.512 4.981 30 1 IJEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H]3O[C@H]3[C@@]21C)C(C)C 2356306927 LCSOPIBBIPVMLB-BUTFPDJOSA-N 446.672 4.564 30 1 IJEF CC1(C)C[C@@H]2C(=O)C=C(c3ccc4c(c3)C(=O)[C@@H]3CC(C)(C)C[C@@H]3[C@]4(C)O)[C@](C)(O)[C@H]2C1 2356417084 OXNOWBXUNODURU-PQQHBGKXSA-N 436.592 4.912 30 1 IJEF C=CCc1cc(OC)c(OC)cc1O[C@@H](C)[C@H](OC(C)=O)c1ccc(OC)c(OC)c1 2356713157 AQTBBFSRSWPHIU-OWJWWREXSA-N 430.497 4.521 30 1 IJEF CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C#N)cc2n1 45318920 PEHXGTJUEIUPJT-UHFFFAOYSA-N 440.482 4.571 30 1 IJEF CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC)cc1 96908664 BTCXBKNHZOZFES-UHFFFAOYSA-N 433.480 4.953 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)Oc3cc(OCC#N)ccc32)N1 587730577 FXYUEMBCUTVLCM-MCMMXHMISA-N 445.332 4.829 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c3c(c2c1)CCCC3=O 587886577 MCDHQCYCSQMHHU-UHFFFAOYSA-N 425.315 4.704 30 1 IJEF Nc1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587892508 JEAIMNAZDGLOKE-UHFFFAOYSA-N 435.660 4.958 30 1 IJEF Nc1sccc1C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587897291 ZIDVNFRCHWIEIC-UHFFFAOYSA-N 443.355 4.579 30 1 IJEF COc1cccc([C@@]2(c3cccc(C#N)c3)c3ccsc3CCN2Cc2cccn2C)n1 962374161 OHVLASUGGVBPCU-AREMUKBSSA-N 440.572 4.712 30 1 IJEF Cc1ccc(F)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)Nc2cccc(C#N)c2)no1 61904455 PGGMNAXBJIAWCO-NRFANRHFSA-N 432.455 4.614 30 3 IJEF CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@H]([C@@H](C)C=O)C(=O)C=C12 26470507 HQTRGVTXQWSLRW-ASZWMSCUSA-N 432.557 4.522 30 1 IJEF C#CCN(Cc1ccc(O)c2ncccc12)[C@@H](C#N)CC1CCN(Cc2ccccc2)CC1 143819941 CMDSWMANYVESRV-RUZDIDTESA-N 438.575 4.570 30 1 IJEF CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=C(C)C)C[C@@H]1C(C)=CC(=O)[C@@H](C(C)C)[C@@H]1C=C2C 2356456453 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CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\C(C)(C)C)C[C@H]1[C@H]2C(=O)OC 1857640533 KTNHPEAXZCBPDP-QUJMPECMSA-N 436.600 4.681 30 1 IJEF CCCCCCCCCCCCC[C@@H](O)CC(=O)NC(=O)C=C1OC(=O)N2CCC[C@H]12 2356781051 HNEZWICLBJHVDM-WOJBJXKFSA-N 436.593 4.580 30 1 IJEF COc1ccc([C@@]23Cc4cc(C#N)ccc4[C@@H](O2)C2=C(CC4(CCCCC4)OC2=O)O3)cc1 66167333 CNLFSBKUOFGZFE-SHQCIBLASA-N 443.499 4.968 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C2(C(=O)O)CCCCC2)c1 587882399 XZTATWCKDLOZBF-UHFFFAOYSA-N 444.358 4.990 30 1 IJEF CCc1ccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)cc1 1772590547 MEOHMFSQMVKOCD-UHFFFAOYSA-N 441.557 4.782 30 1 IJEF N#Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1 1857610849 HCQPBJDAJVESML-UHFFFAOYSA-N 444.604 4.619 30 1 IJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCc2cnc[nH]2)C1=O 101672016 LRDWHMBNXVZVHJ-MCRPIMJISA-N 437.584 4.579 30 1 IJEF C=CCc1cccc2nc(COCC(=O)Nc3ccc4sc(C(=O)OCC)cc4c3)[nH]c12 587033759 MADZSGXGDAXYLE-UHFFFAOYSA-N 449.532 4.838 30 1 IJEF 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4.916 30 1 IJEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)C=C[C@@]12C 14449581 XLQMXFLVEPHCGW-AZZGJVAJSA-N 438.520 4.943 30 1 IJEF biogenic CC1=CC(=O)C[C@@H]2[C@@](C)(CC/C(C)=C/Cn3c[n+](C)c4ncnc(N)c43)[C@H](C)CC[C@@]12C 138254579 RZRLKYGESQIOSC-BYPOXNEWSA-N 436.624 4.542 30 1 IJEF C[C@]1([C@@H](C#N)c2nc3ccccc3[nH]2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349643 VGXSGYWUPFKAJC-QRJOEMBSSA-N 427.435 4.833 30 1 IJEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2sccc2-c2ccc(Cl)cc2Cl)C1 1857587043 XOBONJCQRIZKFI-XIJPWPHISA-N 427.353 4.869 30 1 IJEF C[C@@H](O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1 34806986 XNRZKGNRTFTUKE-CYBMUJFWSA-N 445.466 4.691 30 1 IJEF CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCS(=O)(=O)CCC[N+](C)(C)C 201549332 UXFNXGCVDSOCHH-VXKWHMMOSA-N 432.691 4.740 30 1 IJEF CC(C)C[C@H](Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O 587883186 ZUXNYBPHRKBLFI-HXUWFJFHSA-N 446.374 4.993 30 1 IJEF Cc1cc(C#N)cc(C)c1Oc1cc(NCCN(C)C)nc(Nc2ccc(C#N)cc2)c1 653708713 AFQDSWIHBRCOSI-UHFFFAOYSA-N 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4.687 30 1 IJEF COc1ccc([C@H](C)NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 95584255 GZWODPLSQNZXFQ-RXVVDRJESA-N 443.551 4.503 30 1 IJEF Cc1snnc1NS(=O)(=O)c1ccc(Oc2ccccc2-c2ccccc2)c(C#N)c1 95585479 CXUCZPTUPGQJKH-UHFFFAOYSA-N 448.529 4.978 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])cc1C(F)(F)F 587892537 KIHHUPFZJQHDGV-UHFFFAOYSA-N 431.197 4.631 30 1 IJEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)O 49695329 ACMQRJPRCHLVJF-FQEVSTJZSA-N 440.625 4.523 30 1 IJEF COC(=O)Cc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1ccc(Cl)cc1 101569491 ONZCRCBDAUVROD-FSJBWODESA-N 440.912 4.697 30 1 IJEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)C2CCC2)[C@@]13C(=O)O 169327804 DLXZWZZIARHTNR-PPVXKQRXSA-N 428.569 4.644 30 1 IJEF N#Cc1cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2cc1C(F)(F)F 586968748 CJXHKCOMTQWMPY-UHFFFAOYSA-N 445.382 4.524 30 1 IJEF N#Cc1cc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2cc1C#N 586999556 AYVBZJMSRBSJNV-UHFFFAOYSA-N 429.281 4.743 30 1 IJEF N#Cc1ccc2c(C(=O)c3cnn(-c4ccc([N+](=O)[O-])cc4)c3C(F)(F)F)coc2c1 587277876 GRNLYVQNZNNREG-UHFFFAOYSA-N 426.310 4.648 30 1 IJEF CN(Cc1ccccc1)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1 587881930 GLVGUJXOHXNJTH-UHFFFAOYSA-N 438.358 4.735 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(O)cc2O)cc1 587883527 NNSXHTQPQACUOJ-UHFFFAOYSA-N 426.299 4.782 30 1 IJEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356321953 IIAUCUILGPRUPX-KSSIWTPESA-N 439.625 4.539 30 1 IJEF C/C(O)=N\c1ccc(NC(=O)[C@@H]2Cc3c(-c4cccc(/N=C(\C)O)c4)ccnc3O2)cc1 61898777 DCMLBMRRFSFZEX-QFIPXVFZSA-N 430.464 4.907 30 3 IJEF CCCCCCCCCCOC(=O)C[C@@H]1C[C@@H](O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1 42921311 CTXOKHRRGGEYEW-OTNCWRBYSA-N 434.573 4.541 30 1 IJEF CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CNCCCCC)c(OC)c1 43443171 CUEYHRHBLSPDIS-QFIPXVFZSA-N 436.637 4.582 30 1 IJEF O/N=C(\NCc1cc(F)cc(F)c1)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72180061 AOLWPFGZJMRRIJ-UHFFFAOYSA-N 427.304 4.634 30 1 IJEF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3C[C@@H](C)C[C@@H](C)C3)nc2-c2ccc(C#N)cc2)C1 82158764 YAWGNUYWZPXRNA-FGYAAKKASA-N 431.584 4.616 30 1 IJEF N#Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1N1CCCCC1 587593164 JQFBJCSADRGFOH-JYFHCDHNSA-N 426.472 4.957 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(F)c1[C@@H](O)C1CCCCC1 587895445 GIVJRJWUPZNVII-QHCPKHFHSA-N 449.353 4.852 30 1 IJEF COC1=C[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H](C)[C@H](c2ccccc2)CC1=O 38142253 SKYMYOCIGAJCBX-BEVDRBHNSA-N 442.353 4.605 30 3 IJEF COc1ccc(-c2nc(SCc3ccccc3)nc(N3CCSCC3)c2C#N)cc1 95586745 AKBWTRHCXVBPIQ-UHFFFAOYSA-N 434.590 4.869 30 1 IJEF COc1ccc([C@]2(CC#N)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1F 962624819 FLBNLGBXAQPHJZ-YIXXDRMTSA-N 427.523 4.738 30 1 IJEF CCCCCCC[C@H](C(=O)OCC)[C@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966791 ADBGWLPTMNMKCK-UVQUFPMPSA-N 445.934 4.972 30 1 IJEF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@]2(C)[C@@H]1C=O 2356682235 HPGVQRPNSXRCOC-GHQGFIIBSA-N 428.525 4.804 30 1 IJEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(F)(F)F 587892935 PKSSTIDEKMEWRV-UHFFFAOYSA-N 444.236 4.509 30 1 IJEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)c1csc2ccccc12 82065042 PJFJKVDCLHUABP-LEWJYISDSA-N 435.549 4.923 30 1 IJEF CC(C)(C)c1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 473194966 YYYPPFITXPHJLA-UHFFFAOYSA-N 425.485 4.983 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@H](O)c2cccc(F)c2)c1 587895581 HZUUVMMMHAVFKR-DEOSSOPVSA-N 442.317 4.925 30 1 IJEF CCCCCCOC(=O)[C@@]12O[C@]1(CC=C(C)CCc1cc[nH]c1)C(=O)c1ccccc1C2=O 2356599491 BVQBMNMDOQNXRW-KAYWLYCHSA-N 449.547 4.994 30 1 IJEF COc1nc(CC=C(C)CC=CC(C)=C[C@H](C)[C@H](O)[C@]2(C)O[C@H]2C)c(C)c(O)c1OC 2356632460 CEBWOMXCEYSUQN-CKRMUJODSA-N 431.573 4.669 30 1 IJEF CCCCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2130806 MNUBULQALPTXLU-FOUNSKSASA-N 430.585 4.552 30 1 IJEF biogenic CCCO/N=c1/nc(Cc2c(Cl)cccc2Cl)[nH]c(Nc2ccc(C#N)cc2)n1 26293303 LHNIDZUZWRETRW-UHFFFAOYSA-N 429.311 4.560 30 1 IJEF 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4.526 30 1 IJEF C(=N\Nc1ccccn1)\c1ccc(-c2cn3cc(/C=N/Nc4ccccn4)ccc3n2)cc1 40492394 JSMIHGKJOUKAKY-MRSWHFBJSA-N 432.491 4.683 30 1 IJEF COc1ccc(/N=C/c2c[c-](Cc3ccccc3Cl)cc([N+](=O)[O-])c2=O)cc1OC 169688693 DHRZCBYVYDQPOL-ZMOGYAJESA-N 425.848 4.686 30 1 IJEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@]1(C)CC[C@]13O[C@@]21[C@H](O)[C@@H]1O[C@@]12C[C@@H](O)CC[C@@]23C 257460903 KAQBBVJKPGNKRN-ZTWMOVFJSA-N 444.656 4.868 30 1 IJEF endogenous,in-man CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CC#N)c1ccc2ccccc2c1 963148219 PGFUBRZVFXMVHM-NTKDMRAZSA-N 449.532 4.700 30 1 IJEF CCCCNC(=O)[C@@H]([C@H]1O[C@@H]1c1ccccc1)N(Cc1ccccc1)C(=O)c1ccccc1 1911584260 ZPVAFIXPBFTUNS-TWJOJJKGSA-N 442.559 4.754 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@](C)(O)C[C@@H](O)CC(C)(C)O 2356343364 NFZNZUWOOKEBKC-OFOCVREBSA-N 432.645 4.820 30 1 IJEF COC(=O)c1c2c(c3ccccc3c1O)O[C@H](CC(C)C)C1=C2C(=O)c2ccccc2C1=O 2356347115 JNQIJCNHBFXDDR-GOSISDBHSA-N 442.467 4.972 30 1 IJEF CCCCCCC[C@@H](CC=CCNC(=O)CCC(=CCl)C1=C[C@H](O)CCC1=O)OC 2356508033 ASOWSHYKVLERPZ-RTWAWAEBSA-N 440.024 4.978 30 1 IJEF CCCCCCOC(=O)[C@@]12O[C@@]1(CC=C(C)CCC1=CCN=C1)C(=O)c1ccccc1C2=O 2356858306 SYPMAFZKTAXZAX-RRPNLBNLSA-N 449.547 4.824 30 1 IJEF CC(C)c1cc(-c2ccc(F)cc2)c(C#C[P@](=O)(O)C[C@H](O)CC(=O)O)c(C(C)C)n1 26716306 MXJTZOXWRYQDDC-GOSISDBHSA-N 447.443 4.550 30 1 IJEF COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OCCCCCCC(=O)NO 45388299 VPPDBLLRRNCUSU-QGZVFWFLSA-N 438.528 4.646 30 1 IJEF Cc1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br 587874802 HAKMXDVSPAAVEL-UHFFFAOYSA-N 425.153 4.969 30 1 IJEF O=CC1(COc2cccc(F)c2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CCC1 587893299 QAWMRZAMXYBVOE-UHFFFAOYSA-N 448.321 4.591 30 1 IJEF CCN(CC)c1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@H]2Sc1ccc(OC)cc1 1772604233 MQUSIMKDYSXQSS-QFIPXVFZSA-N 447.564 4.960 30 1 IJEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1F 1857540470 QVURYQJAVKZANJ-HNNXBMFYSA-N 437.334 4.535 30 1 IJEF C[C@@H](c1cccc2ccccc12)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13472977 VTSXTPMKHFFGTJ-IGUJJWBZSA-N 446.572 4.783 30 1 IJEF CC(C)(CNC(=O)c1ccc2ccccc2c1O)CC1=C(O)C(=O)c2ccccc2C1=O 82149227 NDCJHHRTICGYAL-UHFFFAOYSA-N 429.472 4.583 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)[C@](C)(O)CO)C[C@@H](O)C[C@@H]1O 169357443 BXQJQHRLBLTYMC-FPARQGFOSA-N 444.656 4.699 30 1 IJEF COC(=O)c1c(C)[nH]c2c1[C@@]1(CCC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963197317 ZFPVZIDWGUGBNZ-WNCULLNHSA-N 425.532 4.813 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)c1 587904439 LZADPXSTTDDJRO-HXUWFJFHSA-N 443.927 4.659 30 1 IJEF O=C1C2=C(C(=O)[C@@H]1c1ccccc1)[C@H](c1cccc(Cl)c1)c1cc3c(cc1N2)OCO3 40899901 GTZQYMLZXVEOOP-RTWAWAEBSA-N 429.859 4.816 30 1 IJEF CC(C)c1ccc(S(=O)(=O)NC2=C/C(=N\c3ccc(O)cc3)C(=O)c3ccccc32)cc1 101942305 CINUOZNIAQWBBM-SHHOIMCASA-N 446.528 4.804 30 1 IJEF CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)C(C)(C)C)n(C)n1 103175088 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N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3F)CC1)CC2 101262235 UICAAFBEFWZYOJ-GFJHCHHKSA-N 445.582 4.876 30 1 IJEF COc1ccc([C@H]2C3=C(Nc4[nH]nc(-c5ccccc5)c42)c2ccccc2C(=O)C3=O)cc1 103266844 AZPKFFRMFCGULR-FQEVSTJZSA-N 433.467 4.819 30 1 IJEF CCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 103296464 FPKHRIZMEOMLJD-JOCHJYFZSA-N 444.528 4.906 30 1 IJEF C=C1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119208470 XLHFBXMTUNORSV-QVWQRUFVSA-N 430.629 4.685 30 1 IJEF in-man CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4c(F)c(C#N)ccc43)CC2)[C@H]1c1ccccc1 261102829 GTRSBOPVOQICBF-SPEDKVCISA-N 448.498 4.796 30 1 IJEF CCOc1ccccc1[C@@](N)(c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(F)(F)F 587091891 HMEJVTYIKIQMPZ-QGZVFWFLSA-N 428.336 4.617 30 1 IJEF COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc(N=[N+]=[N-])cc3)n2)c1 1772599800 KWLYGWLFASNONZ-UHFFFAOYSA-N 427.428 4.924 30 1 IJEF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23O[C@@H]3[C@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C 2356307231 PQDPKRKRPMYTGM-QQFVJHLKSA-N 432.645 4.606 30 1 IJEF C=C(CC[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356628324 OWQHCRABNNQOPE-RUOUHCHJSA-N 448.688 4.549 30 1 IJEF C[P@](=O)(Oc1ccccc1)N1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccncc2)C1 66252609 BYBHYLUUVYYCMR-BNLSATFXSA-N 431.432 4.730 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(COCC(F)(F)F)c1 587892240 CIBKANXQRHGFCG-UHFFFAOYSA-N 430.253 4.783 30 1 IJEF COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(Cc4cccc(F)c4)nn3)cc2)cc1 1772651128 UETGHFASVCMPFL-VGOFMYFVSA-N 443.478 4.949 30 1 IJEF CC(C)C[C@@H](O)[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@]1(C)O 2356409558 LPQCXVDOCZNPBE-PHPUYGJSSA-N 430.629 4.526 30 1 IJEF C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 31458861 QISGCNZPAGFKFT-ALWXHMJKSA-N 442.552 4.959 30 1 IJEF CCc1cccc(-c2nc(CNc3ccc(C#N)cc3)[nH]c2C2=CC=C3OCO[C@H]3C2)n1 45317704 OAVLZKVLGCTSPK-QFIPXVFZSA-N 425.492 4.562 30 1 IJEF C=CCN(C)c1nc(NCc2ccccc2C(F)(F)F)nc(Oc2ccc(OC)cc2)n1 82066273 WGOHHWPKCGQSFJ-UHFFFAOYSA-N 445.445 4.926 30 1 IJEF CSc1sc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920102 MGUUUZTZNWRGEI-UHFFFAOYSA-N 447.394 4.769 30 1 IJEF CCCc1c(O)ccc2c1O[C@H](c1cn(CCC#N)nc1-c1ccc3c(c1)OCO3)CC2=O 587476975 SKNMODDSKWXLRN-QFIPXVFZSA-N 445.475 4.557 30 1 IJEF CNC(=O)[C@@]1(c2c(C)[nH]c3ccccc23)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963199433 YHUSJUGVKGYHOD-NAKRPHOHSA-N 434.543 4.589 30 1 IJEF CC(C)CCC[C@@H](C)[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 31424876 JBBOTAYOANLXIB-IOENVMLZSA-N 434.661 4.901 30 1 IJEF CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc3c(c2)OCO3)cc1 71318902 PDBZCEPFZMIFBK-CVKSISIWSA-N 427.460 4.752 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@](C)(O)C[C@@H](O)CC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 117435534 ZMDIGTZBNFTKRP-MWPQPVTGSA-N 432.645 4.676 30 1 IJEF COc1c(Br)cc(C)cc1C1=C(c2ccccc2)C2(C=CC(=O)C=C2)OC1=O 299825228 XQZDAAFNIMRQOJ-UHFFFAOYSA-N 437.289 4.668 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)c1 587904281 HJMGKULFKOHPRH-LJQANCHMSA-N 429.900 4.789 30 1 IJEF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356589974 ZMFBQPNWMBSJHU-CYMCQIMQSA-N 428.613 4.893 30 1 IJEF N#Cc1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)cc1 3947920 IFNWWRCCZWFDGV-UHFFFAOYSA-N 431.805 4.694 30 1 IJEF N#CN/C(=N/c1cccc(Cl)c1)N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 25980651 JWCDMFSLLGMXNN-SFHVURJKSA-N 433.730 4.933 30 1 IJEF CC(C)(Oc1ccccc1C#N)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242433 CZDKCNXUHKTAES-FHQZEHALSA-N 436.508 4.652 30 1 IJEF N#C[C@@H]1[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1 95869154 YCVPOIPDKZIJEU-DSNGMDLFSA-N 431.511 4.642 30 1 IJEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OCC)c1 104071130 ZBQAIQWWYUAPOA-HSBRJCCXSA-N 443.540 4.815 30 1 IJEF CCc1cc(C#N)cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1 169708751 MZMGBLWHPUKZKF-YTZIBCIGSA-N 426.564 4.904 30 1 IJEF O=C[C@]1(c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324854 UZMXAJSTLXSBEN-RBBKRZOGSA-N 441.252 4.747 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(O)(C(F)(F)F)C(F)(F)F)N1 587708615 BZJIWKORUMJLCN-JVXZTZIISA-N 438.181 4.583 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(O)(C(F)(F)F)C(F)(F)F)N1 587708617 BZJIWKORUMJLCN-MADCSZMMSA-N 438.181 4.583 30 1 IJEF C=CCOc1ccc(OCC=C)n1-c1cc(C(=O)OC)c(Br)cc1Cl 587936145 FYZPWSWPXZAERD-UHFFFAOYSA-N 426.694 4.809 30 1 IJEF Cc1nc(C)c(CNc2nc(OC[C@@H]3C[C@H]3c3ccc(C#N)cn3)nc(Cl)c2C)s1 653784879 LGAGQDRHVWGBON-JKSUJKDBSA-N 440.960 4.573 30 1 IJEF C=CCONC(=C)[C@@H]1C(=O)CC(C)(C)[C@@H](c2cccc(C)c2)[C@@]12NCCc1c(C)ccnc12 963064608 BDLHXBPUTQOVIW-SKVJQKLOSA-N 445.607 4.659 30 1 IJEF C=C(C)[C@H](O)Cc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1OC)C=CC(C)(C)O2 141656665 ANTPDOHSTMAJDB-HXUWFJFHSA-N 434.488 4.838 30 1 IJEF CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@H](COS(C)(=O)=O)OC1=O 199869148 JEBZNTXSZSEATC-IBGZPJMESA-N 446.606 4.751 30 1 IJEF CC(C)[C@H](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 255220379 IWGWPVDUFIKVSN-HBXRLNQTSA-N 446.672 4.755 30 1 IJEF C=C(C)C(=O)OCCOC(=O)Cc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587362509 IQLYNPBSHUBHCK-UHFFFAOYSA-N 445.471 4.862 30 1 IJEF CCOC(=O)[C@@H]1C(=O)C=C(c2cc(C)ccc2O)C[C@@H]1c1cccc(Br)c1 1662710 RDHSVIVMQUOVDX-NQIIRXRSSA-N 429.310 4.782 30 1 IJEF Cc1ccc(S(=O)(=O)n2c(SC/C(O)=N/C3CCCCC3)nc3ccccc32)cc1 6296862 RXUCHQBOJNUDIB-UHFFFAOYSA-N 443.594 4.963 30 1 IJEF CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1C 166392856 VOAYXBVNQZNDJQ-IOQAHRNWSA-N 426.564 4.544 30 1 IJEF C#CCNC(=O)Nc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587340802 VYZLUYLSENXKJN-ZEQKJWHPSA-N 444.462 4.560 30 1 IJEF C=CCOC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1 12482622 PZUWYTUNRHPJPY-KNQAVFIVSA-N 448.437 4.858 30 3 IJEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)c(O)c(-c3cc(O)c4c(c3)C=CC(C)(C)O4)oc12 13380010 PSJXCDCTKCAYCB-UHFFFAOYSA-N 436.460 4.930 30 1 IJEF biogenic,in-vitro C[C@@](O)(CSc1nc2ccccc2s1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28015573 ZRFBCKNQYHTKDY-GOSISDBHSA-N 437.468 4.669 30 1 IJEF Cc1ccc(N/C(O)=N/c2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn23)cc1 49066834 FJVKRIRXGLYLBO-UHFFFAOYSA-N 427.424 4.538 30 1 IJEF COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2cc(C)cc(C(C)C)c2)CC1 72182367 YZPUUQWVGQCYLC-ROMGYVFFSA-N 425.529 4.635 30 1 IJEF N#Cc1cccc(-c2c(C(=O)c3ccc(OCc4ccccc4)cc3)[nH]c3ncnc(N)c23)c1 96921765 ASXJJWTYQAGWII-UHFFFAOYSA-N 445.482 4.889 30 1 IJEF Cc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)cc2C#N)cn1 141836356 KOSXCVWYEAFBIP-UHFFFAOYSA-N 441.392 4.749 30 1 IJEF CCOC(=O)C[C@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340011 TVXDVUWJDHECCD-AOYPEHQESA-N 445.446 4.611 30 1 IJEF N#Cc1cc2c(nc1N)Oc1ccc(Cl)cc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587497476 BDJLPSRCJNOMBE-RUZDIDTESA-N 443.890 5.082 30 1 IJEF CC(C)n1cnc2cc(C#N)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587888738 MYNQHGAIBNSYOL-UHFFFAOYSA-N 425.319 4.506 30 1 IJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](CC(=O)C[C@H](C)O)C2=CO1 2356413085 MSBQTVXNYIKLFR-SJYYWYTBSA-N 434.960 4.506 30 1 IJEF C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@@H]5OC5(C)C)ccc(OC)c4c(=O)c3c2[C@@H]1O 14719663 DKRRCMVELDIDAI-FXCLAUTBSA-N 436.504 4.601 30 1 IJEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1OC(=O)c1ccccc1 49111900 FLFZLFFDHGMNRT-AOEKMSOUSA-N 442.467 4.875 30 1 IJEF C=CCN(C[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(=O)OCc1ccccc1 587574205 VVJFCRLWXLJCPZ-GOTSBHOMSA-N 445.471 4.547 30 1 IJEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc(Cl)c1Br 587881755 ZSXQUOQCKZJJDW-UHFFFAOYSA-N 446.559 4.823 30 1 IJEF CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(=NCc3ccccc3)[nH]1)CCCC2 1857559036 YOUVOKAIDVNCJA-UHFFFAOYSA-N 449.558 4.604 30 1 IJEF COc1ccc(Cl)cc1C#Cc1nn(Cc2ccccc2)c(Br)c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c1cc2c(c(=O)n1-c1ccccc1)[C@@H]1O[C@@](c3ccsc3)(Cc3cc(C#N)ccc31)O2 66157188 CIDKJEIZWFCEIU-AOYPEHQESA-N 438.508 4.987 30 1 IJEF N#Cc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1 103235669 QETNKKQHGNSASN-UHFFFAOYSA-N 441.466 4.995 30 1 IJEF CCCCCCC[C@H](C/C=C/CCC(=O)NC/C(=C/Cl)C1=CCC[C@@H](O)C1=O)OC 105567449 KEMQTMQXSBOLLF-OXQZMNNYSA-N 440.024 4.978 30 1 IJEF CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)C(CC)=N2)C2(CCC(OC)CC2)C3)c1 169708705 CGJQMXWLLKPNOI-DFTBRHRKSA-N 426.564 4.626 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)/C(C)=C/CC[C@@]1(C)O[C@H]21 222144730 WZBUAPITNNWISM-BXDCRLSCSA-N 436.426 4.616 30 1 IJEF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2c1 587187681 JMTMYCIPWFAHEH-HNNXBMFYSA-N 432.505 4.666 30 1 IJEF O=C[C@]1(c2cccc(Br)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324304 QFCVNPRZLHAFMK-IFMALSPDSA-N 441.252 4.747 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cccc(C[C@@H](CNC(=O)OC(C)(C)C)C(=O)O)c1 587904328 ITKPFUMKSDHYSG-IBGZPJMESA-N 443.927 4.516 30 1 IJEF C=C(C=NO)[C@]1(OC)C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC(C)=C[C@@H](C)CC)[C@@H]2C 2356334445 HGOCAVZPSXRMSN-MGUIMKGHSA-N 441.568 4.960 30 1 IJEF COc1cc(/C=N/Nc2nc(-c3ccccc3)nc3c2cnn3-c2ccccc2)ccc1O 14946153 SMZCCMFPJVMKRJ-CVKSISIWSA-N 436.475 4.643 30 1 IJEF N#Cc1cnc(N2CCC(N[C@@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)s1 72185727 UCVSFUDZGLPCAO-FQEVSTJZSA-N 427.936 4.550 30 1 IJEF C=CCN(C)c1nc(NCc2c(C)cccc2Cl)nc(Oc2ccc(OC)cc2)n1 82066257 YOSFANBWKOMZCC-UHFFFAOYSA-N 425.920 4.869 30 1 IJEF CC(C)N(Cc1ccccc1)C(=O)c1cnc(N2CCCC2)nc1-c1ccc(C#N)cc1 82158969 HAWYRYGVPQQFJL-UHFFFAOYSA-N 425.536 4.666 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4C(=O)C[C@]31C)O2 587408970 RZCYKPFYKVADJK-JBUVYOLQSA-N 447.575 4.992 30 1 IJEF COc1ccc2[nH]cc([C@@]3(CC#N)N[C@H](C)Cc4ccc(F)c(Br)c43)c2c1 587800198 ATWPRHXBQWAIMB-XUSGNXJCSA-N 428.305 4.770 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-] 587878327 XYUHNLRHYPNOGK-UHFFFAOYSA-N 432.090 4.919 30 1 IJEF N[C@@H](c1cccc(F)c1)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895616 IMLCXXFIXVLYBV-XMMPIXPASA-N 441.333 4.891 30 1 IJEF C=CCONC(=C)[C@@H]1C(=O)CC(C)(C)[C@H](c2cccc(C)c2)[C@@]12NCCc1c(C)ccnc12 963064607 BDLHXBPUTQOVIW-QQNWGBJXSA-N 445.607 4.659 30 1 IJEF CCCCCCCC[C@H](CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1c[cH-]c(=O)nc1 2356292678 UGAJDRMLZCYKCU-IRLDBZIGSA-N 425.573 4.508 30 1 IJEF C[C@@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCC3)C=C2C1=O 13817171 MAEGKPSQKBHFKZ-RUZDIDTESA-N 437.561 4.801 30 3 IJEF CC(C)C[C@H](NC(=O)O[C@H](c1ccccc1)c1ccccc1C(F)(F)F)C(=O)NCC#N 82065225 IUWQSQULNPWYNK-VQTJNVASSA-N 447.457 4.575 30 1 IJEF CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cc(C#N)ccc3-4)cc2)C1 169703897 YEASUMBXZGASJD-UHFFFAOYSA-N 448.526 4.804 30 1 IJEF COc1ccc(-c2nc(SCc3coc(-c4cccc(F)c4)n3)[nH]c(=N)c2C#N)cc1 473136998 WBYIASQKGADKSR-UHFFFAOYSA-N 433.468 4.523 30 1 IJEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962957038 NPTVQCUXHJPBIF-JOCHJYFZSA-N 445.485 4.662 30 1 IJEF O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](CS)c1ccc(-c2ccccc2)cc1 29243921 LZXLVSWNKGNKNT-LADGPHEKSA-N 444.556 4.660 30 1 IJEF N#Cc1ccc(CN2C(=O)c3ccccc3[C@]2(OCCCCO)c2ccc(Cl)cc2)cc1 66128718 KQQJPJXXBGQESJ-AREMUKBSSA-N 446.934 4.858 30 1 IJEF CCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1 96908659 IAWCUJQETKRRMJ-UHFFFAOYSA-N 445.491 4.953 30 1 IJEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1nc2ncccc2[nH]1 98185606 WENXGOROXFPNSB-UHFFFAOYSA-N 436.519 4.901 30 1 IJEF C=CCn1c(=O)c([C@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(C)oc(=O)c32)cc2ccccc21 103184006 BSBWZDUBXJIRDR-QFIPXVFZSA-N 443.499 4.617 30 1 IJEF Cc1cc(C)c(-c2nc3c([nH]2)COCC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150014263 YMCRWSVIXHHZSG-UHFFFAOYSA-N 440.547 4.658 30 1 IJEF COC(=O)c1sccc1NC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587919014 OXXZVGSSBUADPY-UHFFFAOYSA-N 425.893 4.849 30 1 IJEF N#Cc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCc3c([nH]c4ccccc34)C2)cc1 1857774142 HBDRCZOXGKTMJF-RUZDIDTESA-N 437.551 4.679 30 1 IJEF CC[C@H](C)[C@@H]1C(=O)C(=C(O)[C@@H]2[C@H]3[C@@H](C=C(C)[C@@H]2[C@@]2(C)O[C@@H]2C)CCC[C@H]3C)C(=O)N1C 2356537012 HQUZDIJDDVGVJA-BCZOGRARSA-N 429.601 4.676 30 1 IJEF N#Cc1ccc(CN(C(=O)c2sc3cc(F)ccc3c2Cl)C2CCNCC2)cc1 95579044 HSAXAUFVBARDMX-UHFFFAOYSA-N 427.932 4.960 30 1 IJEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)/C=C/c4ccc(OC)c(OC)c4)[C@@H]3C[C@H]12 103221907 SWCQLWBYOHFJPO-BTZOVVSMSA-N 440.536 4.573 30 1 IJEF N#CC[C@@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539066 HLIAEWFHNNBOCU-UGKGYDQZSA-N 436.261 4.925 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(OC(F)(F)F)c1F 587892061 XHUFZIDAIHUDSB-UHFFFAOYSA-N 434.216 4.936 30 1 IJEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)C5CC5)CC[C@@]43C)[C@@H]1CC=C2C(=O)Cn1cncn1 653753019 HRRVLMLCSCWOKY-ZTFSMFBVSA-N 449.595 4.668 30 1 IJEF COc1ccc(CNc2nnc(NCc3cccnc3)c3ccc(C#N)cc23)cc1Cl 12360843 ZFFJPACCXSDXFH-UHFFFAOYSA-N 430.899 4.783 30 1 IJEF CC/C(=N\OCc1cccs1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977082 GFXMQWNPFOPUIQ-DEDYPNTBSA-N 426.869 4.994 30 1 IJEF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H](C2=C[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CCO 145525571 AYLJFLHYDODBQI-KJIUYDRXSA-N 430.629 4.838 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@](C)(O)CC[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 223944652 IOAXFSWDXANYFR-PXUYLAPPSA-N 432.645 4.676 30 1 IJEF CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3Cc1ccccc1 299832898 ULAYCSDZXUIYAF-UHFFFAOYSA-N 448.567 4.866 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1 587905792 IDWBEHXSEWCMIU-UHFFFAOYSA-N 440.971 4.801 30 1 IJEF C=CCN(C)CCCOc1ccc2c(c1)C(=O)c1cc(OCCCN(C)CC=C)ccc1-2 653742681 QPWZDDGVRCYYPZ-UHFFFAOYSA-N 434.580 4.671 30 1 IJEF CCCCCCC#Cc1ccc(CO[C@H]2CN[C@H](C(=O)NCCc3ccccc3)C2)cc1 1857636629 DUWNPXOJWUKIGV-SXOMAYOGSA-N 432.608 4.615 30 1 IJEF C=C(C)[C@@H]1COc2c(C)cc3oc4c(C[C@@H]5OC5(C)C)ccc(OC)c4c(=O)c3c2[C@@H]1O 14719659 DKRRCMVELDIDAI-LZFQIVBZSA-N 436.504 4.601 30 1 IJEF biogenic CO/N=C(\CCc1nc(-c2ccccc2)oc1C)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 29546259 NIFBZPVNWAVFFO-HKSLHJNNSA-N 449.532 4.527 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](O)[C@@H]1O 38791743 JGIYYEHLYUOKSD-FQKVRLMOSA-N 432.645 4.676 30 1 IJEF in-vitro CNc1ccc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878645 NULXJMKDRZJTPZ-UHFFFAOYSA-N 426.141 4.508 30 1 IJEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[C@H]1CCCCN1 587883180 ZPXVLQGXFUKZQB-OAQYLSRUSA-N 431.363 4.527 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CO)[C@@H]1O 27105450 WHBBADNSHRCBQJ-XHJADUCOSA-N 446.672 4.923 30 1 IJEF C=C(C)CN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1 62241838 AELOZOVEWBJDJP-UHFFFAOYSA-N 438.753 4.646 30 1 IJEF C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@@H](O)C[C@H]3[C@@H](OC(=O)CCC)O[C@@H](OC(C)=O)[C@@]23CC[C@H]1C 238788634 PPMBXKDPXYHOGH-SOTDAHFPSA-N 448.600 4.907 30 1 IJEF CCCc1c(O)ccc2c1O[C@H](c1c(CN3CCCC3)c(C#N)c3ccccn13)CC2=O 587484768 GCWHMUXSHJBHNI-DEOSSOPVSA-N 429.520 4.771 30 1 IJEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CC#N)c1ccc2ccccc2c1 963148176 PGFUBRZVFXMVHM-CYFREDJKSA-N 449.532 4.700 30 1 IJEF CC(C)(C#N)[C@H]1CCC[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963412654 FCYWWMCIIPPXEE-XXAUWVGASA-N 441.531 4.865 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@H](O)[C@](C)(O)CO 2356653471 KUIHAHXZFFZCMZ-RIZDQLMDSA-N 432.645 4.677 30 1 IJEF CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21 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CCC(CC)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C#N 587620924 KOQPOKZXMQNUSR-UHFFFAOYSA-N 442.497 4.661 30 1 IJEF C#C[C@@]1(c2ccc(Br)cc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587721490 WDFHTYKOUMZAQQ-YPMLDQLKSA-N 441.113 4.901 30 1 IJEF Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](Nc2ccc(F)c([N+](=O)[O-])c2)C(C)(C)O1 1772616779 KUVDVTJPBLJLEN-XMMPIXPASA-N 446.434 4.962 30 1 IJEF CCN(C)c1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccc(-c3ccccc3)cc2)n1 82159341 NGNCGTKIYAMXRD-UHFFFAOYSA-N 438.535 4.536 30 1 IJEF CCN1C(=O)/C(=C/c2ccccc2Br)S/C1=N\c1cccc(C(=O)O)c1 96910657 WDUPUJPFDHBAGK-LCUCDLPVSA-N 431.311 4.771 30 1 IJEF COc1cc2c(cc1C(=O)/C=C/c1cc(Br)c(OC)c(OC)c1)SCO2 114994885 FHDBLUDETASJBE-SNAWJCMRSA-N 437.311 4.813 30 1 IJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)CCc2ccccc2)[C@]13C(=O)O 194935516 KQEAJNOTTYWIBP-NNFLPMNCSA-N 436.592 4.905 30 1 IJEF CN[C@@H]1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)c(C#N)c3nc4ccccc4n23)C1 1772576905 ZQBWGPGRHWVOPH-QGZVFWFLSA-N 435.453 4.843 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 2356318058 NTVAFGGHUHTGEK-REROAXEDSA-N 428.613 4.893 30 1 IJEF CC(C)[C@@H](C)CC[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@@]21C 2356689649 ROLZEBKYDCJBRI-XDZLHHIWSA-N 444.656 4.772 30 1 IJEF O=C1C=C(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)C(=O)c2ccccc21 299835083 LPKPJMVPAYGIBN-UHFFFAOYSA-N 431.923 4.732 30 1 IJEF N#Cc1ncc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)s1 587022608 RRPPRFWBJYAMSH-UHFFFAOYSA-N 431.374 4.968 30 1 IJEF O=C[C@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324407 YTOTWEJDNAFIMI-RBBKRZOGSA-N 441.252 4.747 30 1 IJEF CN(Cc1ccccc1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887179 CZYVCQBEOOFCCA-UHFFFAOYSA-N 438.358 4.735 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)c2cccs2)c1 587897397 BDYSMZZLYTZSGK-UHFFFAOYSA-N 428.340 4.996 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(OCCCO[C@@H]2CCCCO2)c1 587903965 XASINFWORKBORO-XMMPIXPASA-N 428.912 4.873 30 1 IJEF N=C(N)c1ccc(/C=C2/CC(c3ccccc3)C/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1 13803399 AZEBIQNLHDOUAO-MQDDAKQZSA-N 434.543 4.868 30 1 IJEF O=S(=O)(n1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21)C(F)(F)F 40401544 PLVWFNVZWLBTTM-UHFFFAOYSA-N 426.419 4.801 30 1 IJEF CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1 66074612 NCEBMOHBHZAJOR-UHFFFAOYSA-N 443.473 4.636 30 1 IJEF C#CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Br)cc2s1 73198549 LJRPVKPDSHEPMA-UHFFFAOYSA-N 440.413 4.689 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C 257497064 NTVAFGGHUHTGEK-YDOFMCSOSA-N 428.613 4.893 30 1 IJEF endogenous,in-man CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](C)Oc1ccc(C#N)cc1 587864791 PRNRMQXNDYZZKJ-AWEZNQCLSA-N 429.398 4.947 30 1 IJEF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C/C(=O)c4ccc(C)cc4)[nH]c3c2)cc1 587966161 SJEOZKBRQAKSEM-BUHFOSPRSA-N 447.516 4.577 30 1 IJEF CC1(C)c2cc(-c3cnn(C4CCNCC4)c3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 653771310 BWXUHSWGQAZJOZ-UHFFFAOYSA-N 435.531 4.698 30 1 IJEF CCCSc1nc(N/N=C/c2c[nH]c3ccccc23)c2nnn(Cc3ccccc3)c2n1 1772598372 SXZJVAUUGVYJSQ-AFUMVMLFSA-N 442.552 4.699 30 1 IJEF CCC(=O)O[C@@H]1[C@H](C)C[C@@]2(OC(C)=O)C(=O)C(C)=CCC(C)(C)C(=O)CCC(C)=C[C@H]12 2356458880 VUROMCHRNZYUIJ-NUEVYEGOSA-N 432.557 4.507 30 1 IJEF CC=C(C)C(=O)OCC=C(C)C(=O)O[C@@H]1CCC2=C(O)C(=O)C(=C(C)C)C[C@@]2(C)[C@@H]1C 2356651423 NEUVKYMYEKJIEW-CVBYOTHMSA-N 430.541 4.911 30 1 IJEF CCCC[C@H]1S/C(=N\N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O 36208949 NPXLUVWKJDVGOG-CXOKJKPASA-N 425.554 4.728 30 1 IJEF Cn1cncc1[C@](O)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3ccccc3)c2o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c1cc(Cl)c2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc2c1 587170758 IRIKXXQPVWMCSN-UHFFFAOYSA-N 426.860 4.695 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(Cc2cccc(Br)c2)N1 587675595 AKMGZHBYEJWALP-BBATYDOGSA-N 441.138 4.522 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cnc1Br 587889673 SAUOJAJSTGQOPX-UHFFFAOYSA-N 432.532 4.515 30 1 IJEF Cc1c(F)ccc2c1[C@H](c1ccc(N3CCN(Cc4ccccc4)CC3)c(C#N)c1)NCC2 962303157 VIANCPJARUVXCY-NDEPHWFRSA-N 440.566 4.563 30 1 IJEF C[C@@H](CO)CCC(=O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356452905 HOQRRDCNLLTOEP-KSOKTKDQSA-N 430.629 4.719 30 1 IJEF CC(C)[C@H](C)C=C[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21CO 2356532318 JJAAQDRSVMGWAH-KCZUXGAHSA-N 444.656 4.677 30 1 IJEF C=C(C)[C@@H]1Cc2c(oc3cc(O)cc(O)c3c2=O)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3 13373268 UIBUSXFOXNXBAR-ZDUSSCGKSA-N 434.444 4.682 30 1 IJEF biogenic Cc1ccc(S(=O)(=O)N(c2cccc(N=[N+]=[N-])c2)S(=O)(=O)c2ccc(C)cc2)cc1 95809253 FAQNNRSSYOBEAL-UHFFFAOYSA-N 442.522 4.829 30 1 IJEF NC(=S)NN=C1[C@H]2CCC[C@H]1[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 169298727 FYFKRWADMFHLDK-ILRDRHFLSA-N 433.408 4.985 30 1 IJEF C=CC[C@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccc(Br)cc3)cc12 169728001 KTMFZMIKCHNZLD-IFMALSPDSA-N 442.357 4.985 30 1 IJEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@](C)(O)C[C@H](O)CC(C)(C)O)CC[C@@H]12 223943911 NFZNZUWOOKEBKC-NDXRBJDOSA-N 432.645 4.820 30 1 IJEF in-vitro CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12 253701569 XOWMGPADTDPJHZ-UWKOTTFOSA-N 428.594 4.708 30 1 IJEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@@H]3O 257510612 PEFVSALFOVYKAA-APOQHMFSSA-N 444.656 4.772 30 1 IJEF endogenous,in-man O=Cc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2nc1Cl 587884726 RNJGNWSQXHLUCR-UHFFFAOYSA-N 431.706 4.718 30 1 IJEF COc1ccc(Cl)cc1C#Cc1nn(C(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc12 587912893 AVAFRGYHEUDFOF-UHFFFAOYSA-N 427.844 4.790 30 1 IJEF CC(=O)OCC1=C[C@H](C2=C(C)C(=O)C=C3C(C)(C)CCC[C@@]32C)O[C@@H]2C=C(C)C(=O)C[C@H]12 238784296 UOOXZXRPXMNXAO-OMCBRXDHSA-N 438.564 4.821 30 1 IJEF CCN1CCC[C@@H](COc2ccc(-c3nc(C#N)nc4c3ccn4C)cc2C(F)(F)F)C1 1772602934 AVULHRBNWLZMIB-OAHLLOKOSA-N 443.473 4.636 30 1 IJEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356492774 CXPIFTPKWGXGCI-XODKCYJPSA-N 448.688 4.691 30 1 IJEF COc1cc(CSc2nc(-c3cc(Cl)cc(Cl)c3)c(C#N)c(=O)[nH]2)cc(OC)c1 103223629 LSIZHBORLCJMIL-UHFFFAOYSA-N 448.331 4.925 30 1 IJEF C=C(C(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 118937051 YCYJLHFHRKUCQX-XEHFMCODSA-N 448.688 4.547 30 1 IJEF endogenous,in-man N#CC1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1 1772652629 CPTINAWEICFQJI-UHFFFAOYSA-N 426.398 4.817 30 1 IJEF CC(=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 27625264 PYQLJWZNYPKLBI-YLERHNEGSA-N 426.553 4.829 30 1 IJEF CCCCCCCCCCCCCCCCO[C@@H](CO)CO[P@@](=O)(O)OCCN 100035293 XYZNTWVTPSSYFU-NRFANRHFSA-N 439.574 4.938 30 1 IJEF N#Cc1ccc(CN(Cc2ccc(C#N)cc2)C2=C[C@@H]3c4ccccc4C(=O)N[C@H]3C=C2)cc1 101081389 CUZXQJVUXIAKKV-IZLXSDGUSA-N 442.522 4.782 30 1 IJEF O=C1OC2=C(c3ccccc3)C(=O)c3oc4cc(O)c(O)cc4c3C2=C1c1ccc(O)cc1 238780439 FXMJBJMJNRBXSU-UHFFFAOYSA-N 438.391 4.625 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Oc1ccc(C(=O)O)o1 587878842 BBNSYTVDAVXOHJ-UHFFFAOYSA-N 444.270 4.787 30 1 IJEF Nc1cc(Cl)c(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893280 YGPWVONVGTYICS-UHFFFAOYSA-N 435.660 4.958 30 1 IJEF N#Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccc(C4CCNCC4)cc3)c2)cc1 1857556759 TXUCGLJAJYUWIX-UHFFFAOYSA-N 425.488 4.643 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2C3=O 2356410560 OEDKYCMBXKTOPW-SEERMWAWSA-N 442.640 4.980 30 1 IJEF CC=C(C)C(=O)[C@@H](O)c1ccc(-c2ccc(C#C[C@@H](CO)C(=O)CC(C)C)s2)s1 2356586720 LILLNCWTELOYKV-HJPURHCSSA-N 430.591 4.621 30 1 IJEF CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1cccc(OC2CCCC2)c1 43450382 HQICHEFECSWXCX-HXUWFJFHSA-N 427.478 4.635 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H]4C[C@H](CC(C)(C)O)CO4)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O 45358666 NFOYMSRCBLLQKN-ZYZWLVODSA-N 444.656 4.940 30 1 IJEF COC(=O)c1ccccc1-c1ccc([C@@H](C)Nc2nccc(C)c2NC(=O)CC#N)cc1 95607709 UMERUPOBROSOKW-QGZVFWFLSA-N 428.492 4.869 30 1 IJEF COCCNCC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1 103281322 FOWKLHQOYBAAQY-UHFFFAOYSA-N 449.599 4.641 30 1 IJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c(Br)c1C 587876427 FQUBDUURKHZIAZ-UHFFFAOYSA-N 440.168 4.665 30 1 IJEF COc1ccc(-c2ccccn2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879764 IFFDRNIQFFFWJK-UHFFFAOYSA-N 425.315 4.774 30 1 IJEF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1cc(F)cc(/C=N/O)c1O)CC2 1772647228 RIBJVCOWSDLGKH-NRDUTDNZSA-N 436.483 4.504 30 1 IJEF CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1 1857599195 FXKMDFMOXSKKIB-UHFFFAOYSA-N 448.545 4.552 30 1 IJEF CC1(C)C[C@@H]2C(=O)C=C(c3ccc4c(c3)C(=O)[C@@H]3CC(C)(C)C[C@@H]3[C@]4(C)O)[C@@](C)(O)[C@H]2C1 2356417082 OXNOWBXUNODURU-KWZKDFLCSA-N 436.592 4.912 30 1 IJEF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@]34O[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]4O 2356518997 KAQBBVJKPGNKRN-RIDGOFBWSA-N 444.656 4.868 30 1 IJEF CCCCCCCCCCCCO[C@@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O 43589894 ORCKHLQSMCLODG-NRFANRHFSA-N 431.533 4.998 30 1 IJEF CCCOc1ccc(/C=N/NC2=N[C@@H](c3ccccc3O)CC(c3ccccc3)=N2)c(O)c1 49946826 JEBPYATXZHABCX-RQFMOZSRSA-N 442.519 4.800 30 1 IJEF C=C1[C@H]2CC[C@@](C(=O)CCc3cccc(-c4cc(O)cc(CNC)c4)c3)(C1(C)C)[C@]2(O)OC 85546373 QYWKZCZWAPLBRI-RYRVMRHHSA-N 449.591 4.608 30 1 IJEF biogenic,in-vitro N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(F)c(F)c1Cl 473201023 PYEUVQKGXVMMKP-UHFFFAOYSA-N 439.802 4.617 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(C(F)(F)F)[nH]c2c1 587891678 LTZYMSCJQJJCTB-UHFFFAOYSA-N 426.225 4.599 30 1 IJEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)C1=C[C@H](O)CCC1=O)OC 2356403070 YOJMGEDZKFQKKL-NHCUHLMSSA-N 440.024 4.978 30 1 IJEF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCC#N 4152800 WFUSUBKGQJPMBQ-AHWVRZQESA-N 439.515 4.874 30 1 IJEF C#Cc1cc(C(=O)N[C@H](C)CCCc2cccnc2)ccc1-c1ccc(OC)c(OC)c1 29486715 ALHVSDKNZPMBLQ-LJQANCHMSA-N 428.532 4.888 30 1 IJEF CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]2c3cc(Br)ccc3OC[C@H]21 40939718 IQWWROSKNQWQAO-WBVHZDCISA-N 425.278 4.683 30 1 IJEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 103994254 IMAANAOAIXRXDX-PMIVHWTLSA-N 434.330 4.837 30 1 IJEF C=C[C@]1(C)CC[C@@H]2[C@@](C)(O[C@H]3C[C@H](OC(=O)/C(C)=C\C)C(C)(C)[C@@H](CC(=O)O)[C@]32C)O1 238768627 DSQIXMCOGZFQDZ-AXZDISICSA-N 434.573 4.878 30 1 IJEF CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(C#N)c2)cc1 1772617098 VTVODUPIKULCRA-UHFFFAOYSA-N 441.896 4.763 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCS(C)(=O)=O)C[C@@H](O)C[C@@H]1O 38791564 IRUYUHAKUCMYEC-COOBJOAZSA-N 436.658 4.588 30 1 IJEF Cc1ccccc1[C@@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Br)cc1 96273730 QRJKRUIJMCAZBY-WBCOUHNMSA-N 425.326 4.857 30 1 IJEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)[C@@H](O)C[C@H](O)C[C@]12O[C@@H]2[C@@H]3O)C(C)C 135909187 YOFBMTWCZVDGEM-CAXZPVATSA-N 446.672 4.708 30 1 IJEF Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1 148652087 SBBMJIATEIOEIQ-OAHLLOKOSA-N 438.457 4.806 30 1 IJEF CC(=O)S[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]12)[C@H]1C[C@H]1[C@@]31CCC(=O)O1 299809946 ZPVMZOPEIQIRIH-LLUHXMLOSA-N 440.605 4.564 30 1 IJEF N#CCCCCC[C@]1(c2cccc(I)c2)NCCc2ccc(O)cc21 963329359 MYMQIVLBOMECOI-OAQYLSRUSA-N 446.332 4.860 30 1 IJEF CO[C@H](C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)C(=O)NO)c1ccc(F)cc1 64511936 ONYBLJQFZWDCRC-ZCVJKFOLSA-N 446.538 4.509 30 1 IJEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC 103544104 SPCDJBBJWAUDRT-FIPQWBAWSA-N 429.513 4.864 30 1 IJEF Fc1cc2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c2cc1-n1cccn1 587090958 DDZIRDMGAGZTFQ-UHFFFAOYSA-N 445.298 4.910 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccc2OC(F)F)N1 587712402 ABIDSQBCKROTTO-WLRWDXFRSA-N 425.248 4.881 30 1 IJEF N#Cc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2nc1Cl 587884979 WHLBRINDZGFWSA-UHFFFAOYSA-N 428.706 4.777 30 1 IJEF O=Cc1csc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587897589 KXGUFORHTQQSIF-UHFFFAOYSA-N 429.328 4.640 30 1 IJEF CC=C(C)C(=O)OCC(C)=CC(=O)O[C@@H]1CCC2=C(O)C(=O)C(=C(C)C)C[C@@]2(C)[C@@H]1C 2356549732 JCOHWGZUTSZMSX-CVBYOTHMSA-N 430.541 4.911 30 1 IJEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H]4CCCC[C@H]24)[C@]13C(=O)O 28014075 REZIHIZGGBNRQM-VRRAFQLUSA-N 425.569 4.856 30 1 IJEF CC(C)[C@@H]1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/C#N)Nc1cccc2occc12 40919162 SFZVHHKYWQIXCD-NRFANRHFSA-N 448.502 4.695 30 1 IJEF C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1c1ccc(NC(=O)c2ccccc2F)cc1 230563531 BQENZEBAJRAJAO-LJQANCHMSA-N 428.511 4.660 30 1 IJEF CC(C)(C#N)[C@H]1CCC[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963412651 FCYWWMCIIPPXEE-OREGWCPLSA-N 441.531 4.865 30 1 IJEF CC(C)[C@H](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 2356600358 IWGWPVDUFIKVSN-JWXDUVLMSA-N 446.672 4.755 30 1 IJEF C=CCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(S)nc(O)c32)cc1OC 103895678 LOSUCNAJBLEBTR-QGZVFWFLSA-N 439.537 4.894 30 1 IJEF O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)cc1 144570984 IQFBZKXJEKXMQP-UHFFFAOYSA-N 447.441 4.676 30 1 IJEF Cc1ccc([C@H]2N[C@H](c3ccc(C)cc3)[C@@H]3CCC[C@@H]2C3=N/N=C2/NC(=O)CS2)cc1 169295858 PNQFQCMWZLKRJX-JFJDKTSWSA-N 432.593 4.680 30 1 IJEF CCCc1nnc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)o1 587881763 ADNWBEPXQPEYBJ-UHFFFAOYSA-N 428.319 4.706 30 1 IJEF COc1ccc([C@]2(c3ccccc3C#N)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962769622 SPNYKLIFSYVNDN-VWNXMTODSA-N 436.433 4.504 30 1 IJEF C=CCONC(=C)[C@@H]1C(=O)CC(C)(C)[C@@H](c2cccc(C)c2)[C@]12NCCc1c(C)ccnc12 963064605 BDLHXBPUTQOVIW-INNMJMHTSA-N 445.607 4.659 30 1 IJEF CSc1ccc([C@]2(CC#N)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963169105 GYTPVCWCXDRFCF-BEFAXECRSA-N 440.874 4.837 30 1 IJEF C=C(C)C(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)c1C 1857767582 DRPWODLTOCAOKC-INIZCTEOSA-N 445.563 4.633 30 1 IJEF Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)OCCC#N)c4)o3)cc21 3595494 NKFCJHISXSLJQD-UHFFFAOYSA-N 440.463 4.588 30 1 IJEF CCCCCCCC/C=C/C=C/C=C/[C@H](SC[C@H](N)C(=O)O)[C@H](O)CCCC(=O)O 89456589 KRTWHKZMWCZCIK-RVZQTZMNSA-N 441.634 4.535 30 1 IJEF C=C1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 119280180 VCEIEQKXIVAQBX-CMBFKOJRSA-N 430.629 4.685 30 1 IJEF in-man COC1=C(C(C)(C)C)C(=O)[C@]2(c3c(F)cccc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c2ncnc(N)c21 2356782272 DKTYOOHSBIGARJ-JPBIBXNVSA-N 439.648 4.769 30 1 IJEF CN(CCCCc1ccccc1)C(=O)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NO 35275542 BABMIAMYBVFLMS-RUZDIDTESA-N 446.547 4.624 30 1 IJEF COc1ccc(-c2cc(-c3cn(C)c4ccc(F)cc34)nc(N)c2C#N)c(OC)c1OC 72177034 WDFCSUOSDRNOTP-UHFFFAOYSA-N 432.455 4.526 30 1 IJEF Cc1ccc(/C(=N/O)N2CC[C@H](N(C)C)C2)c(Oc2ccc3oc4ccccc4c3c2)n1 72184921 OWYSKOJAMBVKEY-VVUDJCSBSA-N 430.508 4.853 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(-c3ccccn3)[nH]c2c1 587886877 STDORPFEVNNDHJ-UHFFFAOYSA-N 435.314 4.642 30 1 IJEF N#Cc1cc(Cl)cc(Oc2c(Cl)c(Cl)cn(Cc3n[nH]c4ncccc34)c2=O)c1 82156384 ABOZXYNAPFTBHX-UHFFFAOYSA-N 446.681 4.792 30 1 IJEF CC1(C)C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(OCC#N)cc2O1 587571836 MQLKPOQKVLWKSQ-NVQXNPDNSA-N 443.455 4.713 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1 587893083 SVCCVBJDDKFTKW-UHFFFAOYSA-N 431.197 4.631 30 1 IJEF O=C1COCCN1c1ccc(/N=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1 1857744713 GLIBOEWCMPAIKZ-MBTHVWNTSA-N 427.479 4.943 30 1 IJEF CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)CCC1=C[CH+]N=C1)C(=O)c1ccccc1C2=O 85592731 XUWDXFBUKSIQKS-IDBUQCOESA-N 448.539 4.986 30 1 IJEF biogenic,in-vitro CCCCCc1ccc(-c2cn([C@@H]3COC4=C(Cl)C(=O)C(=O)c5cccc3c54)nn2)cc1 96934582 PISQISDORFIFBK-HXUWFJFHSA-N 447.922 4.970 30 1 IJEF C[C@@H]1CCCN(CC#CCn2nc(-c3ccccc3)n(-c3cccc4ccccc34)c2=O)C1 103171430 RYXLZHRKNFTDBS-JOCHJYFZSA-N 436.559 4.590 30 1 IJEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cncs1 139532720 FMURPARESMHZKL-UHFFFAOYSA-N 427.489 4.704 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255280709 XLHFBXMTUNORSV-FIJAXMHSSA-N 430.629 4.685 30 1 IJEF COc1ccc(/C=N/c2ccc(-c3nnc(S)n3/N=C/c3ccc(OC)cc3)cc2)cc1 1772627853 NGLMZERABFJOMZ-RYQLWAFASA-N 443.532 4.884 30 1 IJEF COc1c([C@H](O)CC(C)C)ccc(Oc2c(O)cc(C)cc2C=CC(C)=O)c1C(=O)O 2356465324 NMZWNWHEKBSQRW-GOSISDBHSA-N 428.481 4.881 30 1 IJEF CC(=O)OC[C@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@H]1OC(=O)Nc1ccccc1 199721009 PRNMLMGIUWQESW-UBFVSLLYSA-N 447.531 4.840 30 3 IJEF COc1cc(/C(C)=N\O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 13740866 FPUDFDKQGXUBJA-QQXSKIMKSA-N 441.503 4.822 30 1 IJEF COc1ccc(S(=O)(=O)NCC2CCC(/C(O)=N/[C@@H]3CCC[C@@H](C)[C@H]3C)CC2)cc1 33834535 VYWVVQDZSFUGGK-DJCFQONHSA-N 436.618 4.561 30 1 IJEF Cc1cc(C(=O)Nc2ccc(C(=N)N3CCCC3)cc2)n(-c2cc3ccccc3cc2C#N)n1 36126765 OMQZKXISGKXPTB-UHFFFAOYSA-N 448.530 4.879 30 1 IJEF CN(C)c1ccc(/C=C/C(=O)c2c(O)cc(/C=C/c3ccc(N(C)C)cc3)oc2=O)cc1 45506314 VBQIGZXKOUQUAG-KAVGSWPWSA-N 430.504 4.544 30 1 IJEF Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CC[C@@H](N=C(N)N)CC3)c2c1 261143446 NMDYCYWZBYUJEK-LANNDRIQSA-N 434.975 4.759 30 1 IJEF CC(C)(C)Oc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880146 RXCGKSIJHWWMNP-UHFFFAOYSA-N 435.307 4.789 30 1 IJEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H]3O[C@H]3[C@@]21C)C(C)C 2356306929 LCSOPIBBIPVMLB-YOAXNGNRSA-N 446.672 4.564 30 1 IJEF CCN(CC)S(=O)(=O)c1ccc(Cl)c([C@@H](C)Nc2sc3c(c2C#N)CCC3)c1 13588569 YGHIZOURQQVFII-CYBMUJFWSA-N 438.018 4.965 30 1 IJEF CC[C@@H](C)/N=C(\O)[C@H]1c2ccccc2C(=O)N1Cc1cc(Br)ccc1OC 20152501 RKRVBPALJNFGSR-BFUOFWGJSA-N 431.330 4.910 30 1 IJEF O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2nc(-c3ccccn3)c(-c3ccccn3)nc21 40393339 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4.652 30 1 IJEF CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1[C@H](O)CP(=O)(O)O 43640910 VDNUOTUEHHFXCO-LEWJYISDSA-N 433.570 4.997 30 1 IJEF CCc1c(CCN2CC(O)C2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1 84689389 GSINUWBRRMXBHH-UHFFFAOYSA-N 446.620 4.724 30 1 IJEF Cc1ccc2c(n1)C(=O)C(Br)=C(Nc1ccc(-c3ccc(N)cc3)cc1)C2=O 103005103 KCUKRJCCCQAKRV-UHFFFAOYSA-N 434.293 4.737 30 1 IJEF C#CCOc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)cc1 587563797 XIAFUTLZSVTFSV-UHFFFAOYSA-N 437.908 4.696 30 1 IJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccccc2OC(F)F)N1 587721256 WJGKCLRKVIBMLB-JEOXALJRSA-N 425.248 4.881 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(C)(C)C=O)C(=O)c3ccccc32)N1 587830744 WCAOKXSBYJMGFB-ZLOXQWCVSA-N 442.328 4.714 30 1 IJEF CC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587892777 MQSRBFWVSBZBCL-UHFFFAOYSA-N 443.252 4.681 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CN2CCCCC2)c1F 587894299 XUPLNGNDSWRCKX-UHFFFAOYSA-N 433.354 4.829 30 1 IJEF CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\C3CCCC3)C[C@H]1[C@H]2C(=O)OC 1857762191 DJJUELLNXSPWFZ-QZHQSCNKSA-N 448.611 4.825 30 1 IJEF C=C1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)CC[C@@H](C(C)C)[C@@H](OC(=O)c3ccccc3)[C@H]12 238734194 JZUQIIZXUMLRBA-FBVFYYEHSA-N 442.552 4.724 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc(OC(F)F)c2)N1 587713458 CZDLOFHYKSEMLO-NSPYISDASA-N 425.248 4.881 30 1 IJEF COc1cc2c(c3c1CC[C@@](C)(CC(=O)C=C(C)C)O3)CN(CCc1ccccc1)C2=O 15203073 VSETXQQLPHMGQF-MHZLTWQESA-N 433.548 4.903 30 1 IJEF biogenic COc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1 40898208 JDOIIIDKEBUIFU-UHFFFAOYSA-N 428.492 4.704 30 1 IJEF O=C(/C=C/c1c2ccccc2cc2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO 95557357 NYFBYQMYNXEZNX-ODUIWNOOSA-N 449.510 4.720 30 1 IJEF CC(C)=CCc1cc(/C=C2\OC(=O)[C@H](c3cc4c(cc3O)OC(C)(C)CC4)C2=O)ccc1O 95784933 WTMWLZJLNJUQOC-YBFHISRDSA-N 448.515 4.961 30 1 IJEF COc1ccc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccc(C)cc2)cc1O 103187213 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C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@@]5(C)C4=CC(=O)[C@@]3(C)[C@H]1[C@@H]2C 618005872 YLZUMNXGXFXZNQ-UAVOBMINSA-N 428.613 4.893 30 1 IJEF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]21C 2356593166 ZCLQYYLSPFQSHW-VBQMQKFESA-N 432.645 4.798 30 1 IJEF CNC(=O)c1ccc(-c2ccc3c(c2)C(C)(C)C(=O)N3c2ccc(C#N)c(OC)c2)cc1F 84603954 HGIKJIYTWFZEGM-UHFFFAOYSA-N 443.478 4.688 30 1 IJEF COc1ccc(/C=N/Nc2nc(S)nc(-c3ccc(Br)cc3)c2C#N)cc1 96932374 YVFJOALXZVVGSN-SSDVNMTOSA-N 440.326 4.521 30 1 IJEF CO/N=C(\c1ccccc1/C=N/O[C@H](C)c1ccc(C(F)(F)F)cc1)c1nccn1C 103191111 SEKNHDZUFFRCRA-JBHYNXGPSA-N 430.430 4.949 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 118937148 NTVAFGGHUHTGEK-HOURWGQBSA-N 428.613 4.893 30 1 IJEF endogenous,in-man C[C@H](c1ccc2ccccc2c1)[C@@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 253633485 HJQAHFSQODKSPR-OHOZJJFFSA-N 446.572 4.783 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C[C@@](C)(O)C(F)(F)F)(C(F)(F)F)N1 587710580 SXSUTTVSJCOPBL-BLBGDKDGSA-N 438.181 4.583 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)c2ccc(F)cc2)cc1 587896432 UCRXECVROLPUHY-DEOSSOPVSA-N 442.317 4.925 30 1 IJEF N#Cc1ccc([C@@]2(CCC3OCCCO3)c3ccsc3CCN2Cc2cccnc2)cc1 962998753 QDQZIFIKQBYSMS-SANMLTNESA-N 445.588 4.860 30 1 IJEF C[C@H](CCC(=O)O)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O 2356417013 NFHHCMZNOCPXHX-ZDMAAAJFSA-N 446.628 4.747 30 1 IJEF CO[C@@H]1C[C@](C)(CC2=CC(C)(C)CCC2)C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@H]3O2)O1 2356795505 MCVWNQNHJWTLJN-XJRFDYOJSA-N 430.585 4.851 30 1 IJEF CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)N=C(N)N)cc1 28826083 QXEMILKTZMOLHE-UHFFFAOYSA-N 427.957 4.867 30 1 IJEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)c(F)c2)c2cccc(OC)c12 102068128 UMYWLUSLLNGWEK-GRSHGNNSSA-N 431.847 4.678 30 1 IJEF C#CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3[C@H](C)CCC(=O)O)[C@@]2(C)CC[C@@H](O)C[C@H]12 299847787 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4.729 30 1 IJEF O=C1C=CC2(C=C1)OC[C@@H](Cc1cc(C(F)(F)F)ccc1Cl)C(=O)N2c1ccccc1 1857562886 XIRMLCDILOSOTN-MRXNPFEDSA-N 447.840 4.972 30 1 IJEF CC1=C[C@@H]2C=CC[C@H](C)CCC[C@H](O)C=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C 2356397758 QSSICOOAJDSOCS-XUFFIVJCSA-N 447.619 4.795 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C[C@]3(C[C@]12C)C(=O)[C@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]3C=O 2356724961 FGACGNLWEYMSOL-VFURNYKZSA-N 444.656 4.964 30 1 IJEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3)cc2)ccc1O 49067659 ZQWQYOZZHRYEPB-INOXDZRUSA-N 442.467 4.875 30 1 IJEF Cc1ccc(Oc2cc(/C(=N/O)N3CCN(c4ccccc4)CC3)ccn2)c2c1CCC2 72181024 FCTHDCWXODNMTG-SGEDCAFJSA-N 428.536 4.629 30 1 IJEF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCc2ccccc2CC1 141107181 VSAVTZPKBOTXML-NDEPHWFRSA-N 434.543 4.691 30 1 IJEF Cc1c(COc2c(F)cc(F)cc2F)c2c(O)c(/N=C/CCN(C)C)cc(O)c2n1C 169693561 XUBMDINRTLILKF-GOTRBWPWSA-N 435.446 4.548 30 1 IJEF CCOc1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473194490 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C[C@H](Nc1cc(Nc2nccc(-c3ccc(C(=O)NO)cc3)n2)ccn1)c1ccccc1 29126483 DOZYZCNUPNPALS-INIZCTEOSA-N 426.480 4.574 30 1 IJEF N#Cc1cc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2cc1C(F)(F)F 587018435 ARDZWNBYFITVKJ-UHFFFAOYSA-N 442.422 4.939 30 1 IJEF COc1ccc(C2=Cc3ccc(F)cc3[C@@H](CC(=O)CO)N2c2ccc(C#N)cc2)cc1 653798401 MAWTVMZPBJSUSS-AREMUKBSSA-N 428.463 4.717 30 1 IJEF CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]c(C#N)cc3c2C1 13832106 KVMRAZYLDHPBOZ-NRFANRHFSA-N 448.611 4.564 30 1 IJEF Cc1ccc(CNc2ncc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(-c3ccc(C#N)cc3)n2)o1 82159562 LMKBBHHJNFARKD-IRXDYDNUSA-N 429.524 4.647 30 1 IJEF COc1cc2cc(C(=O)[C@H]3CCC[N@+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC 261139891 MWKUYSVHHMBCJK-LMKMVOKYSA-N 448.605 4.690 30 1 IJEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)[C@]1(C)O[C@H]1C 2356507650 ZLUFZWBQPPVUMF-HKNRVCHHSA-N 430.585 4.828 30 1 IJEF CC(=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 27618506 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4.676 30 1 IJEF C=C1[C@H]2CC[C@]3(O)[C@]4(C)CCC[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C=C(C)C 2356564545 SOLMAWMHVXESDZ-BWNHZJFFSA-N 430.585 4.731 30 1 IJEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)c1ccc(-c2ccccc2)cc1 13472956 LZXLVSWNKGNKNT-UPVQGACJSA-N 444.556 4.660 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CO)[C@@H]1O 27099044 WHBBADNSHRCBQJ-XFEQPQGASA-N 446.672 4.923 30 1 IJEF O=C1NC(=O)[C@H](Cc2ccc(OCCO/N=C/c3ccc(-c4ccccc4)cc3)cc2)S1 27209151 WGTMOCJBCXEHTM-OINMWHHXSA-N 446.528 4.677 30 1 IJEF C=CCOC(=O)N1CC[C@@H](CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 84672433 UFRUPQVJSWIPPX-KRWDZBQOSA-N 449.960 4.956 30 1 IJEF CCCCCCCCCCCCOC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC 100034944 CVTCBGUQBZQGEG-NRFANRHFSA-O 440.582 4.779 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NC(=O)c2ccccc2)c1 587881771 AUPZCSLROJZIQO-UHFFFAOYSA-N 437.326 4.956 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccccc1C[C@H](CC(=O)O)NC(=O)OC(C)(C)C 587901809 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C=CCSc1ccc2c3c(C(=O)OCC(=O)SCCC)c(=O)nc-3c3cccc1c32 71280557 DDYACYWLURAUEJ-UHFFFAOYSA-N 437.542 4.833 30 1 IJEF CC1=C2[C@H]3OC(=O)[C@]4(CC(c5ccc(Cl)cc5Cl)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906635 KPWSWFBKRACPQY-DRYCXKJXSA-N 432.303 4.654 30 1 IJEF C=C(C(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 118937053 YCYJLHFHRKUCQX-KJHZJGOVSA-N 448.688 4.547 30 1 IJEF endogenous,in-man C=CCc1c(O)ccc2c1[C@]1(CC2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962952486 HIXFZXDWWIXFHZ-DEOSSOPVSA-N 429.482 4.981 30 1 IJEF CC(=O)Oc1ccc(/C=C/C(=O)/C=C(/C=C/c2ccc(OC(C)=O)cc2)NCC(C)C)cc1 1772611407 VHYKUQMOTCASGU-YMERXVNLSA-N 447.531 4.962 30 1 IJEF C[C@@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccco3)C=C2C1=O 13817177 FUAYWBMACVPWSZ-RUZDIDTESA-N 449.528 4.652 30 3 IJEF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1C#N 49793037 IEDSFKUOLQRVGX-UHFFFAOYSA-N 445.263 4.696 30 1 IJEF COc1ccc(/C=C/C(=O)c2ccc(NC(=O)COc3ccc(/C(C)=N\O)cc3)cc2)cc1 73199553 KUVICBYSQVDGCK-YXBKOPHLSA-N 444.487 4.807 30 1 IJEF C=C(C)[C@@H]1COc2c(C)cc3oc4c(C[C@H]5OC5(C)C)ccc(OC)c4c(=O)c3c2[C@H]1O 85916408 DKRRCMVELDIDAI-REDKUUPNSA-N 436.504 4.601 30 1 IJEF biogenic C=C[C@@H]1C[N@+]2(CC(=O)c3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 253655823 LUTQRSGQMUCMGK-GMVVZGDBSA-N 443.567 4.571 30 1 IJEF CC(C)[C@H](C)CC[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356794051 HSKIVNHLVDVYIR-WXNUFMRRSA-N 444.656 4.675 30 1 IJEF CCCCC/C=C\C[C@@]1(O)C=C(Br)C(=O)/C1=C/C=C\CCCC(=O)OC 102185806 SEUGRXZAXYVQIH-DJKWDOPVSA-N 425.363 4.932 30 1 IJEF CCC1=C(O)c2c(oc(-c3cc(OC)c(OC)c(OC)c3)cc2=O)C(CC)(CC)C1=O 102225366 RKZYOFPNRBWPCH-UHFFFAOYSA-N 428.481 4.652 30 1 IJEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](OC(C)=O)C(=C)[C@@H]23)[C@@](C)(OC(=O)CCC)CCC1=O 2356417529 DJZHFDSQOGZEDW-FXMPZXKGSA-N 446.584 4.561 30 1 IJEF CCCCCCCCC=CC=CC=C[C@H](SC[C@@H](N)C(=O)O)[C@H](O)CCCC(=O)O 2356554104 KRTWHKZMWCZCIK-NJYVYQBISA-N 441.634 4.535 30 1 IJEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)OC(C)(C)C 587881304 TUPDYIBEHVZTDY-UHFFFAOYSA-N 432.347 4.968 30 1 IJEF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@@]1(CO1)[C@H]2CCc1ccc(-c2cccc(F)c2)cn1 1772597605 VWIJCVFQHAQBKJ-GGSNJDJHSA-N 439.571 4.775 30 1 IJEF CC(=O)O[C@]1([C@@H]2OC(C(=O)CC(C)C)=C(C)[C@@H]3CC[C@H](C)[C@@H]32)Oc2cccc(C)c2C1=O 2356464908 FUSPELHEBSYWMX-NESNXANLSA-N 440.536 4.780 30 1 IJEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356607244 RQXFIFSIGRFXOD-RZQDLBRKSA-N 446.672 4.899 30 1 IJEF CC[C@@H](C)C[C@H](C)C=C(C)C=CC=CC(=O)c1c(O)ncc(C2(O)CCC(O)CC2)c1O 2356731811 CFXXFGCOVLKQAW-YUJCJMFOSA-N 443.584 4.929 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H]4C[C@H](CC(C)(C)O)CO4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 45364639 CNMZHTWOXPFOND-GIYKGFSJSA-N 430.629 4.694 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cc(C(=O)O)cc1Cl 587877894 KLKMUDJUTOBBIS-UHFFFAOYSA-N 431.102 4.709 30 1 IJEF CC1(C)CC(=O)/C(=C\c2c[nH]c3ccccc23)[C@@]2(C1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962890130 BTWVPISNPUAVIK-YPCPZYTCSA-N 432.495 4.574 30 1 IJEF CCOc1cc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)ccc1O 1857744625 NFNBUXNJLIDFKF-UMUYUUQJSA-N 431.517 4.990 30 1 IJEF C[C@@H](c1ccc2ccccc2c1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13472975 HJQAHFSQODKSPR-DQLWACAZSA-N 446.572 4.783 30 1 IJEF CC(C)C[C@H](NC(=O)O[C@@H](c1ccccc1)c1cccc(C(F)(F)F)c1)C(=O)NCC#N 82065197 OGUCPUAKEKAUPP-PMACEKPBSA-N 447.457 4.575 30 1 IJEF CCN/C=C1/C=C(/C=C/C(=O)c2ccc(C)cc2)c2c(ccc3c(C)cc(=O)oc23)C1=O 102433397 BKJSLNILBGXVCY-RGRQOOPWSA-N 425.484 4.922 30 1 IJEF COCOc1cc(OC)c(C(=O)/C=C/c2ccc(OC)cc2F)c(O)c1CC=C(C)C 218753618 WJLOJZHSELCPRL-DHZHZOJOSA-N 430.472 4.936 30 1 IJEF COc1cc2c(cc1OC)[C@H]1N(CC2)C(C(=O)/C=C/c2ccccc2)=NN1c1ccccc1 1857749224 RIFVPYFKRSDMNE-DEIPZHPTSA-N 439.515 4.677 30 1 IJEF CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=C(C)C)C[C@@H]1C(C)=CC(=O)[C@H](C(C)C)[C@@H]1C=C2C 2356456455 FAXRYUZHCWNRAO-QPSGLOMLSA-N 428.569 4.936 30 1 IJEF C[C@H]1CN(C(=O)Nc2ccc(F)cc2F)[C@H](C)CN1c1ccc(C#N)c(C(F)(F)F)c1 13679694 WTZSNQXSDYHCRV-QWHCGFSZSA-N 438.400 4.986 30 1 IJEF in-vivo C=CCn1c(Cc2csc3nc(-c4ccc(Br)cc4)cn23)n[nH]c1=S 45283780 KUKJMEJBEHVXAK-UHFFFAOYSA-N 432.372 4.856 30 1 IJEF CC1(C)Cc2c(C#N)c(SCCc3cccc(Cl)c3)nc(N3CCOCC3)c2CO1 219360126 OFMJLRDOPXFCLH-UHFFFAOYSA-N 444.000 4.629 30 1 IJEF N#Cc1ccc(N2CCN(CC[C@@H](NC(=O)C3CCCCC3)c3ccccc3)CC2)cc1 299859822 YTBHPCQNWRHYOM-AREMUKBSSA-N 430.596 4.508 30 1 IJEF C#CCN(Cc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193317 HCSMCVHNZAKNED-UHFFFAOYSA-N 447.498 4.824 30 1 IJEF N#CC[C@@]1(c2cccc(I)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587508714 WULWNLVLMBPJDJ-NRFANRHFSA-N 443.284 4.944 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1ccc(C(F)(F)F)cc1)=CCC[C@@]1(C)O[C@@H]21 1857743724 VJCNGVCENMSOTN-ZVVDCOBXSA-N 436.426 4.618 30 1 IJEF CC(C)C[C@H]1C2=C(Oc3c(C(=O)C(C)C)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O 1857773968 XKKXXMLLEOPTRP-CYBMUJFWSA-N 428.525 4.917 30 1 IJEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@]3(C)[C@@](O)(CC(C)=O)C2=CO1 2356729984 XTNLWGGVQTXQCS-IZZNHLLZSA-N 440.536 4.552 30 1 IJEF C=CCN(C)C(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100763849 SOVOWIUCIZMLCR-WVPZODRTSA-N 436.552 4.560 30 1 IJEF N#Cc1cc(Br)c2[nH]c([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)nc2c1 587167514 SVXQTIWCALPGGV-INIZCTEOSA-N 428.265 4.705 30 1 IJEF C=C1CC([C@]2(CCCCC3OCCO3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587614931 DPKLZFRFZFFZRD-OZXSUGGESA-N 436.504 4.992 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(C2(NC(=O)OC(C)(C)C)CC(=O)C2)cc1 587905927 NFBMDCNXLLRPHP-UHFFFAOYSA-N 425.912 4.831 30 1 IJEF C#CCOc1c(CC=C)cc([C@H]2c3cccc(Br)c3CCN2C)cc1OC 963288498 CEYGNLFIKDJOCN-QFIPXVFZSA-N 426.354 4.776 30 1 IJEF COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1nnc(-c2ccccc2O)o1 66252469 BBZXWJHUTRSUDN-ACCUITESSA-N 428.444 4.926 30 1 IJEF CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2no[n+]([O-])c2C#N)c1 169324861 WIOOKHIXSBWQNA-UHFFFAOYSA-N 448.914 4.680 30 1 IJEF N#Cc1c(N)nc(SCc2coc(-c3cccc(F)c3)n2)c(C#N)c1-c1ccc(O)cc1 473137648 YTQRBSFSMDZYII-UHFFFAOYSA-N 443.463 4.866 30 1 IJEF CCCCOC1=C(OCCCC)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587593842 FEQIEXAGITUOKF-CLOONOSVSA-N 438.476 4.520 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Oc2ccccc2Cl)nc1 587887211 FTJZDLKPWIMXFU-UHFFFAOYSA-N 446.721 4.940 30 1 IJEF CCC(CC)Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587887586 SYLPQJOVZFWSGB-UHFFFAOYSA-N 449.338 4.608 30 1 IJEF CC1(C)CCC2=C(C1=O)[C@H](c1cc(C(F)(F)F)cc(Cl)c1F)C1=C(COC1=O)N2 43061263 KJEBTLJGBQEUDW-ZDUSSCGKSA-N 429.797 4.639 30 1 IJEF CC1=C2[C@H]3OC(=O)[C@@]4(CC(c5ccc(Cl)cc5Cl)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906636 KPWSWFBKRACPQY-GFZAGDHASA-N 432.303 4.654 30 1 IJEF C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\N=C\C=C\c1ccc([N+](=O)[O-])s1 169338325 XBTQJVHMBFVQGV-XJIJWBGUSA-N 441.494 4.880 30 1 IJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)C#CCC2CCCC2)[C@]13C(=O)O 195329347 JXEWVLUMGXVMPQ-NNFLPMNCSA-N 438.608 4.856 30 1 IJEF N#C[C@H](c1ccc(Br)cc1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546489 OEMZLGOROAMBHQ-GTCCEBARSA-N 436.261 4.792 30 1 IJEF CC(C)(C)OC(=O)N1CCC[C@H](c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)C1 587624148 YFCRHRKCRPSERP-NSHDSACASA-N 444.333 4.793 30 1 IJEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1F 587892918 PFCFZGVZFLOLFD-UHFFFAOYSA-N 432.200 4.674 30 1 IJEF COc1ccc(CNc2nc3cnc(Nc4ccc(/N=C(\C)O)cc4)cc3n2C)cc1OC 82083068 CIGKIQWKSJYENE-UHFFFAOYSA-N 446.511 4.949 30 3 IJEF COc1cc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c2c1C=CC(C)(C)O2 13398297 NPYZCJPNWUTNDN-BQYQJAHWSA-N 426.465 4.507 30 1 IJEF biogenic,in-vitro CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@H]1CO 95797687 PTUGCBLUFJWLLC-DNRSQYFGSA-N 429.564 4.506 30 1 IJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)c(OC)c(OC)c1 104002954 GVNBPANBMYACHW-GBDYGOOCSA-N 435.476 4.684 30 1 IJEF COC1=C[C@@H](C(=O)NCc2ccc(Br)cc2)[C@@H](C)[C@@H](c2ccccc2)CC1=O 169354812 SKYMYOCIGAJCBX-RYGJVYDSSA-N 442.353 4.605 30 1 IJEF CCn1c(C)nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)c(F)c21 587895506 HFOODSPOBDIIHJ-UHFFFAOYSA-N 436.289 4.660 30 1 IJEF CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C=O)CC[C@]12C 2356459474 NBODFSYIUFTBQG-HUBXYIFKSA-N 428.613 4.926 30 1 IJEF COc1cccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3cccc(OC)c3)c(O)cc2O)c1 73386552 ZUUHRTRXDUHIDR-WGDLNXRISA-N 430.456 4.907 30 1 IJEF N#Cc1cc2nc(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)[nH]c2cc1C#N 586983909 LFICENGOYOGPRQ-UHFFFAOYSA-N 442.276 4.988 30 1 IJEF CCOC(=O)c1oc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2c1C 587888984 PIKCVFGMUKGFGO-UHFFFAOYSA-N 444.314 4.935 30 1 IJEF COc1ccc(OCCOc2ccc(CC3=C(O)C(=O)c4ccccc4C3=O)cc2)cc1 40938241 RQDFXWBBMXVGHA-UHFFFAOYSA-N 430.456 4.587 30 1 IJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(CCc4c[nH]c5ccccc45)C(C)=O)[C@H]3C[C@@H]12 82051838 RUIWWQYLJKRZNK-DZHCERKYSA-N 434.580 4.873 30 1 IJEF N#CC[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538473 AVVSUCZRFDCIKB-DENIHFKCSA-N 436.261 4.925 30 1 IJEF Cc1ccccc1CC[C@]1(c2ccc(C#N)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963227244 GDHSKQCTMFIJLO-LMSSTIIKSA-N 447.538 4.890 30 1 IJEF COc1cc2cc(C(=O)[C@@H]3CCC[N@+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC 261139888 MWKUYSVHHMBCJK-CPJLOUKISA-N 448.605 4.690 30 1 IJEF CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N)ccc43)CC2)[C@H]1c1ccccc1 299848176 JLUWGYRKHZWQDW-IPJJNNNSSA-N 430.508 4.657 30 1 IJEF Cc1nc(Cl)c(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881672 WEASJNNQGDBVAJ-UHFFFAOYSA-N 446.559 4.823 30 1 IJEF CSc1nc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)ccc1C#N 961744743 ALRHBWYQJRWPSN-OAQYLSRUSA-N 436.581 4.916 30 1 IJEF Cc1ccc(CC[C@]2(c3cccc(C#N)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1C 962894132 HWNRQZFEPYYMEK-RPLLCQBOSA-N 428.507 4.790 30 1 IJEF Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@H](Nc2ccc(F)c([N+](=O)[O-])c2)C(C)(C)O1 1772616778 KUVDVTJPBLJLEN-DEOSSOPVSA-N 446.434 4.962 30 1 IJEF CCCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@H](O)CC(=O)NC1=C[C@](C)(CC)OC1=O 2356753293 KCCAZFOVTBAVFU-PFMZIPKWSA-N 447.616 4.874 30 1 IJEF N#C[C@H]1[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1 95794008 YCVPOIPDKZIJEU-ISJGIBHGSA-N 431.511 4.642 30 1 IJEF Cc1nc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2cc1Br 587089920 IYFMJSXHWNNIQR-UHFFFAOYSA-N 430.068 4.954 30 1 IJEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(Oc4ccccc4)cc3)cc2)[C@H]1CO 1772602668 RPFUGMSYRKQUIU-CYXNTTPDSA-N 441.531 4.918 30 1 IJEF C=C(C)[C@@H]1CC2=C(Oc3c4c(cc(O)c3[C@@H]2O)OC(C)(C)C=C4)c2c(O)cc(O)c(O)c21 2356415833 YQAJGTHXSBVKOO-LAJNKCICSA-N 436.460 4.594 30 1 IJEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC(=O)C(C)(C)O)C[C@H](O)C[C@@H]1O 2356603210 BWFQMABKLLTETH-MIANGIJQSA-N 430.629 4.884 30 1 IJEF Cc1c2c(n(CCc3ccc(Cl)cc3)c1C)N[C@@H](c1ccccc1)[C@H](C#N)S2(=O)=O 1653564 IFOAYRQIXAMJIB-SFTDATJTSA-N 439.968 4.834 30 1 IJEF CCCCCCCCCC(=O)N1CCN([C@@H](CC)c2nc3ccccc3c(=O)n2C)CC1 49710936 PVIPZYSUGZMDHY-QHCPKHFHSA-N 440.632 4.670 30 1 IJEF N#Cc1cc(Br)c2[nH]c(/C=C/c3cc4c(cc3Br)OCO4)nc2c1 586999015 RZNSYWAJHOMPDX-OWOJBTEDSA-N 447.086 4.859 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(F)c(OCc2ccccc2)c1 587896851 ZNOPZMIJZHJGPV-UHFFFAOYSA-N 443.305 4.817 30 1 IJEF O=S(=O)(Nc1ccc(F)c(C#Cc2ccc3n[nH]cc3c2)c1F)c1cccc(Cl)c1 1772630579 FSTCJQHCYNMFSY-UHFFFAOYSA-N 443.862 4.695 30 1 IJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCc2cnc[nH]2)C1=O 2356580129 LRDWHMBNXVZVHJ-TXSOOPHKSA-N 437.584 4.579 30 1 IJEF COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 100496704 ISWQBGPKNPZJIW-FEYWKWKCSA-N 428.488 4.840 30 3 IJEF COc1cncc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)c1 40898031 GJFXODQPYBBWHJ-UHFFFAOYSA-N 428.492 4.704 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(F)cc1 82231061 JCOOCMZIZQCKNS-QJBKUUQYSA-N 441.499 4.765 30 1 IJEF COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1/C=C/C(=O)c1ccc(Cl)cc1 98085346 NTMIVIWCALTRGY-MDZDMXLPSA-N 427.928 4.981 30 1 IJEF CCCC(=O)N(Cc1ccc(Oc2ccc(C#N)cc2)cc1)C(=O)c1cc(CC)nn1C 103169586 GKVPWKOMUFYQPV-UHFFFAOYSA-N 430.508 4.616 30 1 IJEF CC(C)[C@@H](C)/C=C/[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@@]21C 136377582 ITMUZJMPSMWNMS-VXFXNZRHSA-N 444.656 4.531 30 1 IJEF Cc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc(C)c1Cl 473201201 XPNILNBNWCRMIE-UHFFFAOYSA-N 431.876 4.956 30 1 IJEF Cc1cc(Br)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587877208 YIEXVOQPDKUQDZ-UHFFFAOYSA-N 440.168 4.665 30 1 IJEF N#C[C@H](c1cccc(C(F)(F)F)c1)[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962695063 CANFQEJCOSPWME-HYVNUMGLSA-N 446.322 4.811 30 1 IJEF OCc1cccc(/C=N/c2cc(/N=C/c3cccc(CO)c3O)cc(C(F)(F)F)c2)c1O 40764292 NGKIXNRHTOCAGL-ILLNUACUSA-N 444.409 4.602 30 1 IJEF N#Cc1cc([C@](O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F 49071889 DXRCWRDHBIVBIS-NRFANRHFSA-N 429.348 4.974 30 1 IJEF Cc1cc(N[C@H](CCCCNCc2ccc(C(F)(F)F)cc2)C(=O)NO)cc(C)c1F 64527029 BTIWHGODFARUMB-LJQANCHMSA-N 441.469 4.707 30 1 IJEF C/C(=N\O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 103231756 PECHZHXCWHXIFA-OGLMXYFKSA-N 443.532 4.863 30 1 IJEF Oc1ccccc1/C=N/c1nnc(SCc2nnc(-c3ccccc3Cl)o2)s1 299825646 MYFCGUALOZFZBO-AWQFTUOYSA-N 429.914 4.990 30 1 IJEF C[C@@]1(c2ccc(C#N)cc2OCC2CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572145 OCMSSCSOPKBTGB-BVAGGSTKSA-N 427.456 4.930 30 1 IJEF COc1ccc(Nc2ncnc3c2[C@H](c2ccccc2OC)C2=C(CCCC2=O)O3)cc1 1772600196 QKJFOVLNNLTDOS-OAQYLSRUSA-N 429.476 4.769 30 1 IJEF C[C@@]12CC[C@@H](O)[C@@](C)(CN)[C@H]1CC[C@@]1(CO1)[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1 1772643192 GUQBDAADTWZZOE-RZDOUPJZSA-N 436.571 4.822 30 1 IJEF COc1ccc(CN2C(=O)c3ccccc3[C@H](/C=N\OCc3ccc(Cl)cc3)C2=O)cc1 8672026 UJLXCCYALPRPQB-NIHGUFKWSA-N 448.906 4.817 30 1 IJEF C=C1CC[C@@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 14449618 ARABNLIVSPLIGZ-RYGBOPQRSA-N 438.520 4.943 30 1 IJEF biogenic N#Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H](C1CC1)c1c[nH]nc1-2 45287693 MVFYGFLALFZAHV-FQEVSTJZSA-N 444.438 4.627 30 1 IJEF C[C@H]([C@H](O)C[C@]1(C)OC1(C)C)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 255262914 RPCWUNDQUXNHLA-RFLZFLHXSA-N 442.640 4.836 30 1 IJEF CC(=O)S[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 299809945 ZPVMZOPEIQIRIH-IJCFBALPSA-N 440.605 4.564 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c2[nH]c(C(=O)O)cc2c1 587886142 DXYOTOFAIYJDAY-UHFFFAOYSA-N 435.694 4.537 30 1 IJEF COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2)cc1 1772609566 TZWVDZFPDGTVLK-CXUHLZMHSA-N 425.488 4.810 30 1 IJEF C[C@H](C=O)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356345552 USFJGINJGUIFSY-CALYVTQMSA-N 434.661 4.589 30 1 IJEF CO[C@@H]1C[C@@H]2C(C)=CC(=O)[C@H](C(C)C)[C@@H]2C=C(C)[C@@]2(OC(=O)C=C(C)C)C=C[C@@]1(C)O2 2356803265 WWSNMSHWGHXXDQ-KSPFWIKVSA-N 428.569 4.936 30 1 IJEF N#CCCN(CCC#N)c1ccc(/C=C2\N=C(c3ccccc3)N(c3ccccn3)C2=O)cc1 5582267 NSZFVRXMUOVWEJ-GFMRDNFCSA-N 446.514 4.550 30 1 IJEF C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C 22938817 YXQSLSJCYHPICP-VHSZZVNMSA-N 447.623 4.601 30 1 IJEF O=C(Cc1ccc(OCc2ccccc2)cc1)N[C@@H](CS)Cc1c[nH]c2ccccc12 27720290 ARWBAFDATSDNGH-JOCHJYFZSA-N 430.573 4.947 30 1 IJEF CC1CCN(c2cc(/C=C/C(=O)OC(C)(C)C)ccc2NC(=O)c2ccc(C#N)o2)CC1 29047170 KNRJBYQWVYYOBX-UXBLZVDNSA-N 435.524 4.995 30 1 IJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1OC 104083765 ATNZSCZKLIFPJM-DVSFFSCISA-N 431.554 4.808 30 1 IJEF COCCOCC[N@+]1(C)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 299846161 WXFHYLPDYNKHIU-GRJWGFOGSA-N 433.616 4.937 30 1 IJEF Cc1ccc(-c2nnc(SCc3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)n2C)cc1 586964794 FCXMYGOEGUTFDN-UHFFFAOYSA-N 428.443 4.850 30 1 IJEF O=[N+]([O-])c1cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)nn1CC(F)(F)F 587093077 TZDUDYWZRRXTQO-UHFFFAOYSA-N 447.217 4.935 30 1 IJEF O=Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1N1CCCCC1 587877883 KIIYLJBZJRYVII-UHFFFAOYSA-N 429.347 4.507 30 1 IJEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCc1ccccc1 587880875 FLLQQAKRISUAQG-UHFFFAOYSA-N 439.342 4.865 30 1 IJEF CCc1cc2c(cc1/C=C/CN1CCOCC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653782736 KNORADHWAQAYMG-AATRIKPKSA-N 439.559 4.818 30 1 IJEF C=C1C(=O)c2ccc3ccccc3c2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC 28376317 ZRVLVQPRXVEDSV-YADHBBJMSA-N 432.472 4.539 30 1 IJEF CO/N=C(/C(=O)OC)c1ccccc1COc1c(C)c(-c2ccc(C(C)(C)C)cc2)nn1C 103172712 NQQWRMDHXDBIHG-WEMUOSSPSA-N 449.551 4.796 30 1 IJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 103993302 CLFASRLMVWZNBC-PAYQVUOSSA-N 429.513 4.720 30 1 IJEF COc1cc(/C=C2\CC[C@@H](C)/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O 169346372 AGDDMNRLFYBFLN-ZMBPABEVSA-N 440.492 4.598 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1 587905962 OIXLYPVOWIUKDX-FQEVSTJZSA-N 443.927 4.659 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ncc(C(F)(F)F)cc1I 587918057 YWKJQIRGAJYFKD-UHFFFAOYSA-N 437.586 4.767 30 1 IJEF COc1ccc(CCN(C)C2CCC(C#N)(c3ccc(OC)c(OC)c3)CC2)cc1OC 595793 CCKZPJOFNUSUGY-UHFFFAOYSA-N 438.568 4.599 30 1 IJEF C=C(C)[C@H]1CC2=C(Cc3ccc4c(c3C2)O[C@@H]2COc3cc(OC)c(OC)cc3[C@H]2C4=O)O1 29341440 QNNZJSDZUIJXBG-UKDVSSAZSA-N 446.499 4.541 30 1 IJEF N#Cc1cncc(-c2cccc(OCCN3CCOCC3)c2)c1Nc1cccc2[nH]ccc12 40874512 QEKLUEUSIGZNIT-UHFFFAOYSA-N 439.519 4.556 30 1 IJEF CCCCCCCCCCCC(=O)c1ncc(CCS(=O)(=O)CCC[N+](C)(C)C)o1 73240853 LAFUVZSJEOLNDS-UHFFFAOYSA-N 443.674 4.832 30 1 IJEF N#C[C@@H](c1ccccc1)c1cnn(Cc2cccc3ccccc23)c(=O)c1Br 73278499 JHVIMKYSKSTVSV-FQEVSTJZSA-N 430.305 4.863 30 1 IJEF CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1 95874449 JJXWNDWNGUIKBW-VJGNERBWSA-N 445.607 4.541 30 1 IJEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)cc(Cl)c2)c2cccc(OC)c12 102070173 YYQGYAACTBYLCZ-GRSHGNNSSA-N 431.847 4.678 30 1 IJEF CC(C)CCC[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21CO 137575865 FZPCPWNYAGVZDO-MURXZMBNSA-N 432.645 4.655 30 1 IJEF C#C[C@@]1(c2ccc(Br)cc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587721487 WDFHTYKOUMZAQQ-MGNBDDOMSA-N 441.113 4.901 30 1 IJEF CCCCCCCN1C=C[C@]2(c3c(F)cccc3C[C@@H]3CCCN32)[C@@H](CC(=O)OC)C1=O 963117556 XBCHJPCKWMGIMD-ISJBWFOZSA-N 442.575 4.547 30 1 IJEF CCn1cc(C=C2Oc3c(ccc(O)c3CN3CCCCC3)C2=O)c2cc(OC)ccc21 1857596188 SOPICGUTXPCZFE-UHFFFAOYSA-N 432.520 4.978 30 1 IJEF CCCCCCCC[C@@H](CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1c[cH-]c(=O)nc1 2356292680 UGAJDRMLZCYKCU-UNMCSNQZSA-N 425.573 4.508 30 1 IJEF COC(=O)[C@]1(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)cc(Cl)c2)C=C1/C=N/O 103277873 ICNKTYBKVRVREV-RVRSLOCESA-N 447.318 4.526 30 1 IJEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1nccs1 169704808 JLUOIOHTEFUJRJ-UHFFFAOYSA-N 427.489 4.704 30 1 IJEF C=C[C@@H]1C[N@+]2(CC(=O)c3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 253655826 LUTQRSGQMUCMGK-JDZRCHBESA-N 443.567 4.571 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@](C)(NC(=O)OC(C)(C)C)C(=O)O)cc1 587905817 JKWDJGMYOSNEKE-DEOSSOPVSA-N 443.927 4.659 30 1 IJEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)[C@@](O)(CC(C)=O)C2=CO1 2356729982 XTNLWGGVQTXQCS-CLJLJLNGSA-N 440.536 4.552 30 1 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C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@](C)(O)C[C@H](O)CC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 117435531 ZMDIGTZBNFTKRP-UKINTSNHSA-N 432.645 4.676 30 1 IJEF C=C1CCC[C@H]2[C@]1(C)CCC(=O)[C@]2(C)CC[C@@]1(C)CCn2cnc3ncnc(c32)N1OC 238767401 DDKITJMPMKUBPS-URPHZZJISA-N 437.588 4.869 30 1 IJEF CC[C@@H]1SC(=N/N=C/c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)NC1=O 1857559536 NKEVPWTVFKEWNN-CBVHTYNASA-N 441.354 4.929 30 1 IJEF C=C([C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@H]2C1)[C@@H]1CCCCC12CCCC2 2356395054 JXZRZZJPHUZBDE-HBTNJQPOSA-N 445.692 4.735 30 1 IJEF C=C(CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356626318 SGWDQHWPDIZJSV-XRFAOYDKSA-N 446.672 4.611 30 1 IJEF COC(=O)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(C=CC(=O)C=C4C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 2356844472 NVJYYYMJUVAMIE-MCDAMXPJSA-N 440.580 4.817 30 1 IJEF CC[C@@]1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCN(C)C1=O 13523410 KMNYYAJYASNHCC-SANMLTNESA-N 428.536 4.885 30 1 IJEF CC(C)c1ccc([C@@H](SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c2ccccc2)cc1 40862947 ITDNBONJRSUFBI-CZAAIQMYSA-N 431.623 4.768 30 1 IJEF CCCCCCOC[C@@]12C[C@@H]3[C@H](C)C(=O)C[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 100879633 BKZCWAIQCBLYOI-XRJUMIFZSA-N 430.585 4.687 30 1 IJEF CC(C)CCNC(=O)[C@H](CCc1ccccc1)/N=C/[C@@H]1C(=O)Nc2c(Cl)cccc21 169724589 FYQKCQFYAMDVSC-BGMOCSFTSA-N 425.960 4.610 30 1 IJEF CC(C)OC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]12 253680030 AMDFJLKTWCYQHN-PMRAEQMDSA-N 440.580 4.628 30 1 IJEF N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc2c1 586961431 RGRNVVJHCVTGPV-XPGWFJOJSA-N 440.956 4.782 30 1 IJEF N#CCCCCC[C@]1(c2cccc(Br)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962911874 ZXSYNQMCZFKOGB-RBBKRZOGSA-N 445.332 4.905 30 1 IJEF C[C@H](NC(=O)C1(C#N)CC1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772582981 UYMNXEOBHKVPEW-AVRWGWEMSA-N 447.554 4.983 30 1 IJEF CCCCN1/C(=N/Nc2n[nH]c(=O)c3ccccc23)SC[C@@H]1c1ccc(Cl)cc1 38807606 LVCRBPPARDFEHP-ZMRQUTOFSA-N 427.961 4.850 30 1 IJEF CCCCCCCCCCCC/C=C\[C@H](SC[C@H](N)C(=O)O)[C@H](O)CCC(=O)O 42784653 SHGPUOHVVQXGGH-MDRCPREYSA-N 431.639 4.593 30 1 IJEF C[C@@H](NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1ccccc1 68573731 JIOOYMLWOFURHL-GMSGAONNSA-N 433.217 4.899 30 1 IJEF biogenic CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4c(C#N)cccc43)CC2)[C@H]1c1ccccc1 299849096 VJWOVHIEGPXVQC-IPJJNNNSSA-N 430.508 4.657 30 1 IJEF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCCCC#N 587728663 AOQHHKNOFGXTMB-ZSEKCTLFSA-N 433.321 4.903 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(cnn2C2CCCC2)c1 587887953 DAXVLQBZNZJETG-UHFFFAOYSA-N 427.335 4.564 30 1 IJEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC[C@H](C(=O)OCC)C3)c2O)c1 1857629739 VLOXMUGXXRRJQR-NRFANRHFSA-N 435.564 4.997 30 1 IJEF C=C[C@H](O)C#CC#C[C@H](/C=C\CCCCCCC)OC(=O)/C=C/c1ccc(O)c(OC)c1 1857653536 OECWBZDIEAHTKW-SQVRJWBASA-N 436.548 4.796 30 1 IJEF CC(C)[C@@H]1CC[C@@H]([C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)[C@@H](O)O1 2356309000 QWDVZDQDEVDTOE-OLROJSRXSA-N 428.613 4.795 30 1 IJEF COc1ccc(C(=O)[C@@H]2C(=O)O[C@@](C)(CCCC(C)=CC(=O)C=C(C)C)[C@@H]2C)c(O)c1 2356825575 HEPPCRQWPRZKNX-SEIFXHLTSA-N 428.525 4.803 30 1 IJEF COC1=C/C(=C/C2=C3Nc4ccccc4C(C(=O)O)=C3CCC2)C=C(Br)C1=O 12470939 UVYFSWGFTJESME-FMIVXFBMSA-N 440.293 4.707 30 3 IJEF CO[C@@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN/C(=N\c1ccc(C)cc1)S2 96938411 AXKDWQOBQCHKKI-CVDCTZTESA-N 425.554 4.942 30 1 IJEF N#Cc1ccc(CN(Cc2ccc(C#N)cc2)C2=C[C@@H]3c4ccccc4C(=O)N[C@@H]3C=C2)cc1 101081395 CUZXQJVUXIAKKV-VSGBNLITSA-N 442.522 4.782 30 1 IJEF O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3ccc(Cl)cc3Cl)n1)CC2 113845999 VUYOYAHDFFNJMT-INIZCTEOSA-N 429.307 4.539 30 1 IJEF COc1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)c(Br)cc1F 115234779 WBOASGWQIUWISC-KRWDZBQOSA-N 437.240 4.798 30 1 IJEF CC(C)[C@H](C)C=C[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 2356487225 SXXIPQYFYIDVCY-WHJYBTFESA-N 444.656 4.772 30 1 IJEF CCCCCCOC[C@@]12C[C@H]3[C@@H](CC[C@]3(C)O)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 27079470 UWSYLWGIHYVGML-PCVWSXDTSA-N 432.601 4.623 30 1 IJEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(C#N)c(N)nc2Oc2c(C)cc(C)cc21 587468162 BNCWJVWDNWHQOO-SANMLTNESA-N 441.487 4.825 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O 2356445595 HNYDOPFRXKGAFR-ZCMZJKLZSA-N 432.645 4.676 30 1 IJEF N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6nccnc56)CC4)CC3)c2c1 101181690 HHLZERFRYKABGR-MEMLXQNLSA-N 436.563 4.831 30 1 IJEF COC1=C(O)c2c(n(C)c3ccccc3c2=O)[C@](C/C=C(\C)CCC=C(C)C)(OC)C1=O 136491923 TYOPPPFKARDLAQ-FYUFWLIQSA-N 437.536 4.919 30 1 IJEF Cc1cc(C)cc(CC[C@@]2(c3ccccc3C#N)NCCc3ccc(C(=O)N(C)C)cc32)c1 962934159 VFDWYUQONPNQGJ-LJAQVGFWSA-N 437.587 4.899 30 1 IJEF COc1cccc2cc3c(nc12)[C@@H](c1cn(CCC#N)nc1-c1ccc(F)c(F)c1)NCC3 963072363 YYAWSHDQSDDNAI-RUZDIDTESA-N 445.473 4.534 30 1 IJEF CC(=O)O[C@@H]1C=C(C)C(=O)C[C@@H]1[C@]1(O)CC[C@@H]2[C@](C)(C[C@H](O)[C@H]3C(C)(C)CCC[C@@]32C)C1 2356793538 HJDXFONDAYDQOT-NIPGGWMXSA-N 446.628 4.588 30 1 IJEF COc1cc(-c2c(C#N)c(=O)oc3c2ccc2cnccc23)cc(Br)c1OC 40917881 HQRXECLMXNCCOI-UHFFFAOYSA-N 437.249 4.660 30 1 IJEF O=C(Nc1c(F)c(F)c(F)c(F)c1F)C(Br)(C(F)(F)F)C(F)(F)F 68574716 FZBFHOLBZNXKAU-UHFFFAOYSA-N 440.006 4.579 30 1 IJEF biogenic CC(=O)S[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@]21C 118922756 MQRXDHATTXLHCB-KYAXTOSESA-N 440.605 4.564 30 1 IJEF COc1cc(OC[C@@H]2CCCO2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2cc[nH]c2c1 146301768 RTQXVDGQEZRUPW-DNIXAGTJSA-N 445.515 4.989 30 1 IJEF CCCCCCCCCCC[C@@H]1C(=O)C(=O)C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587404599 GBFAWRAAGLKFGR-WXTAPIANSA-N 441.568 4.929 30 1 IJEF COC(=O)c1c(C)[nH]c2c1[C@]1(CCC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963197314 ZFPVZIDWGUGBNZ-KCWPFWIISA-N 425.532 4.813 30 1 IJEF O=C1C(O)=C([C@H](c2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21 1772644416 QPLNBFKLMLCLQL-IBGZPJMESA-N 442.398 4.661 30 1 IJEF N#Cc1c(N/N=C/c2ccc(Br)cc2)nc(S)nc1-c1ccc(F)cc1 96932743 VDNUSUBMMXRIGT-LSHDLFTRSA-N 428.290 4.652 30 1 IJEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118912800 CXPIFTPKWGXGCI-TTYOESAASA-N 448.688 4.691 30 1 IJEF CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N)c(F)cc43)CC2)[C@H]1c1ccccc1 261127963 KOIGSPGBVAOKRC-SPEDKVCISA-N 448.498 4.796 30 1 IJEF N#Cc1cc2c(nc1S)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587379422 YCIWKXVBZOMVJS-ZJSXRUAMSA-N 432.476 4.677 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(CO)[C@H]4CC[C@@]31C)O2 587404867 SJGZTOGBFPDPOZ-VRXFFOBXSA-N 449.591 4.786 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(C(=O)O)c1Cl 587876895 PVKDMYXPZSUGHF-UHFFFAOYSA-N 431.102 4.709 30 1 IJEF CC(=CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23O[C@@H]3[C@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C)C(C)C 2356306145 FFOSUSIXHIVRBJ-KILQTOFRSA-N 446.672 4.852 30 1 IJEF C=C([C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@@H]2C1)[C@@H]1CCCCC12CCCC2 2356395056 JXZRZZJPHUZBDE-XOARBHQJSA-N 445.692 4.735 30 1 IJEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)c1ccc(-c2ccccc2)cc1 13472957 LZXLVSWNKGNKNT-VWNXMTODSA-N 444.556 4.660 30 1 IJEF C=C(C)[C@@H]1CC[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]2[C@]1(C)CCC(=O)O)C(=O)OC4 299840200 VVUHSOKZRNWEQD-ISNLERQRSA-N 428.525 4.841 30 1 IJEF N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@@H]4CCN(Cc5ccccc5)C4)ccc3c2)cc1 584629290 CVQAKOUMWAKOKU-HSZRJFAPSA-N 448.526 4.903 30 1 IJEF N#CC[C@@]1(c2ccc(Br)o2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546360 WEPTWSQWWXGCSG-PXNSSMCTSA-N 426.222 4.518 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(O)(C(F)(F)F)C(F)(F)F)N1 587708616 BZJIWKORUMJLCN-KRTXAFLBSA-N 438.181 4.583 30 1 IJEF COC(=O)[C@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 2356493334 OVCUEWPSMQMSOY-NGRJCHDESA-N 428.569 4.955 30 1 IJEF CO[C@]1(C(C)C)C=C2C(=O)C[C@H]3[C@](C)(CCC[C@@]3(C)COC(=O)CCC(=O)O)[C@@H]2CC1 2356744352 YEJMQCWVFZFAQB-PEMHPCIWSA-N 434.573 4.558 30 1 IJEF CCCCc1[o+]c(CCc2ccc(O)c(OC[C@H](O)[C+]3C=C(C(C)C)C=N3)c2)c[c-]1CO 85624371 QNTNKQLWXQLDPW-DEOSSOPVSA-O 440.560 4.544 30 1 IJEF biogenic,in-vitro CC1=C[C@@H](C(=O)c2c(O)c(-c3ccc(O)cc3)c[nH]c2=O)[C@H]([C@@H]2O[C@@H]2C)[C@H]2C[C@@H](C)CC[C@H]12 96910173 ZUUIQUTVEUCWFZ-KKOPBKIUSA-N 449.547 4.668 30 1 IJEF CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)C1=CCC[C@@H](O)C1=O)OC 105567447 KEMQTMQXSBOLLF-QZNZYENTSA-N 440.024 4.978 30 1 IJEF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2cnc(C(F)(F)F)cc2[nH]1 587091972 QBXCGOIWFOPRMI-UHFFFAOYSA-N 430.230 4.999 30 1 IJEF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2cnc(C(F)(F)C(F)(F)F)cc2[nH]1 587147074 DRDMLKKMWLHOFK-UHFFFAOYSA-N 429.299 4.958 30 1 IJEF C[C@]1(c2ccc(Br)c(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540946 SCRCTUJXJRHOCH-DENIHFKCSA-N 436.261 4.903 30 1 IJEF CC(=O)C1=C(C)N=C(SCc2nnc(-c3ccc(C)cc3)o2)N[C@H]1c1ccc(F)cc1 1857762180 BGMQXHUBSICSPS-NRFANRHFSA-N 436.512 4.981 30 1 IJEF CN1CCN(CCCCCCOc2ccc(/C=C3\COc4ccccc4C3=O)cc2)CC1 1857773499 QNFOVJNIMJZBRE-BSYVCWPDSA-N 434.580 4.532 30 1 IJEF CC(C)[C@H](C)C=C[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@@]21C 2356487222 SXXIPQYFYIDVCY-NFLQWZRJSA-N 444.656 4.772 30 1 IJEF CC(=O)c1ccc2c(c1)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C(C)=O)cc1-2 27522988 DGKHVKAECLYGDC-BZZOAKBMSA-N 444.403 4.753 30 1 IJEF O=C1NC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)N1 28570128 OEVUUUYSUGCHHG-KRWDZBQOSA-N 436.327 4.588 30 1 IJEF CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2Cl)c(Cl)c1 66100613 YXWHDDNTJWPCQM-YCPBAFNGSA-N 447.282 4.782 30 1 IJEF N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccccc1-c1ccccc1 95582841 HIDKGXSQOGOMOA-UHFFFAOYSA-N 434.502 4.670 30 1 IJEF Oc1ccccc1/C=N/c1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)s1 299819008 AYNNTSJCNPZPGM-AWQFTUOYSA-N 429.914 4.990 30 1 IJEF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCCCC#N 587735994 XUDZTNMGXXTBNB-YEJXKQKISA-N 433.321 4.903 30 1 IJEF C#Cc1ccc(OC(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892121 ZEJSLWIEQCNRLF-UHFFFAOYSA-N 426.221 4.584 30 1 IJEF Fc1cnccc1-c1cn(-c2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)nn1 1857635075 UHANJAUOIBCJKH-UHFFFAOYSA-N 442.298 4.692 30 1 IJEF O=C(c1ccc(F)cc1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 1857753289 MWKZZLNZAYWJCY-UHFFFAOYSA-N 439.352 4.890 30 1 IJEF COC(=O)[C@@H]1C2CCC(CC2)[C@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28352622 JMFORMOQFWFPLY-JQRIJJRESA-N 446.551 4.547 30 1 IJEF CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602987 KKQGCRICZUVTSB-BKMJKUGQSA-N 440.451 4.754 30 1 IJEF C[C@]1(c2cn(CC(N)=O)c3ccccc23)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963197851 UDJDQWNQTQZUMU-IXCJQBJRSA-N 434.543 4.513 30 1 IJEF CN(C)Cc1c(O)ccc([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1O 963198392 USCNMUQZDMGTBA-SQHAQQRYSA-N 427.548 4.546 30 1 IJEF C#Cc1cccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1 28869042 BHVASJSYMURYLK-UHFFFAOYSA-N 444.406 4.697 30 1 IJEF OC(c1cnc(N2CCC(c3cccc(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F 64539414 FYPIGNKEJXFGSQ-UHFFFAOYSA-N 428.373 4.978 30 1 IJEF COc1ccc(-c2ccc(CO/N=C(\C)c3ccc(CNCCC(=O)O)cc3)cc2)cc1 95592604 BPZDYSJGIIBABG-TURZUDJPSA-N 432.520 4.867 30 1 IJEF C=C(C)[C@@H](C)CC[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]3C[C@@H](O)[C@@]21C 137621682 QPSIXZTWWLBRTC-ZUTFLWBTSA-N 448.688 4.691 30 1 IJEF N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc2c1 586961433 RGRNVVJHCVTGPV-YSSFQJQWSA-N 440.956 4.782 30 1 IJEF C=C[C@@](C)(O)CC/C=C(\C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 14454976 PGBVSJKVNNPZJQ-JUVVUYAKSA-N 426.509 4.501 30 1 IJEF biogenic,in-vitro C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)O)c(O)c2)c(Cl)c1Cl 40420255 CCSKQNIHFQPSCL-UHFFFAOYSA-N 438.263 4.564 30 1 IJEF CCCCCCCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O 71330483 COQXHRWQBQYKCN-UHFFFAOYSA-N 429.475 4.739 30 1 IJEF C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cccc(Cl)c2O)(c2ccccc2)CC1 100942158 ZYIYWVIHJSRUJO-XZMJRDFISA-N 442.943 4.568 30 1 IJEF CC(C)CC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C 205777919 NKYZUJWUKXQQCI-MRXNPFEDSA-N 428.525 4.917 30 1 IJEF N#CC[C@@]1(c2ccc(N3CCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599073 ZDEUCWMFLRHVNZ-OZXSUGGESA-N 426.472 4.763 30 1 IJEF C[C@@H](CC[C@@H](C)[C@@H]1[C@H](O)C[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)(C)O 2356823932 GQEOTKBKSSXCLY-VVMRKUQPSA-N 446.672 4.899 30 1 IJEF CCc1cccc(-c2nc(CNc3cccc(C#N)c3)[nH]c2C2=CC=C3OCO[C@@H]3C2)n1 45259517 RBLHGFVSBZDKPR-JOCHJYFZSA-N 425.492 4.562 30 1 IJEF C=CCNS(=O)(=O)c1cccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1 587102959 TXGXXQWUHTZNQQ-UHFFFAOYSA-N 440.524 4.886 30 1 IJEF Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCOCC4)cc23)ccc2[nH]ccc12 40918588 OAKNYDVXYJXOEP-GORDUTHDSA-N 443.532 4.573 30 1 IJEF CC(C)(C)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F 587650419 VDKRJKFKVXEJKY-UHFFFAOYSA-N 447.372 4.885 30 1 IJEF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@H]2CC[C@@H]3O[C@]3(C)[C@]12C 2356674039 ZYYZPLNIGCEJBE-ULWYIQQSSA-N 428.525 4.746 30 1 IJEF C[C@H](c1cccc2ccccc12)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13472978 VTSXTPMKHFFGTJ-LZGLPUDESA-N 446.572 4.783 30 1 IJEF CCCCC/C=C\C[C@@]1(O)C=C(Br)C(=O)/C1=C\C=C\CCCC(=O)OC 38845950 SEUGRXZAXYVQIH-MNSXJSHLSA-N 425.363 4.932 30 1 IJEF C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(OC)c1 40894067 XPXWHWUHZHEEJA-UHFFFAOYSA-N 428.428 4.905 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(SC[C@@H]2CCCN2)cc1 587897282 VXQDDVJORBIRPC-IBGZPJMESA-N 433.404 4.548 30 1 IJEF COc1ccc2c(c1OC)[C@@H](c1cc(C#N)ccc1Cl)N(C(=O)c1ccccc1N)CC2 963141128 JWVYHDRXVUDRLY-HSZRJFAPSA-N 447.922 4.599 30 1 IJEF CN1C(=O)N(C)[C@@H]2N=C(SCc3ccc(Cl)cc3)N(/N=C/C=C/c3ccccc3)[C@@H]21 1857753401 WOXBZPMTFJECAI-JQSJVHNRSA-N 439.972 4.593 30 1 IJEF CCCCCCOC(=O)[C@]12O[C@@]1(CC=C(C)CCc1cc[nH]c1)C(=O)c1ccccc1C2=O 2356599493 BVQBMNMDOQNXRW-SVBPBHIXSA-N 449.547 4.994 30 1 IJEF COc1ccc(/N=C(\O)CN2C(=O)[C@@H](C)N=C(c3ccccc3)c3ccccc32)c(OC)c1 34858174 BADIJCMNUGLCKA-QGZVFWFLSA-N 443.503 4.565 30 1 IJEF N#Cc1ccc(OCCCN2CCC([C@@](O)(c3nccs3)C3CCCC3)CC2)cc1 103256787 INLKZOGWBUSMOY-XMMPIXPASA-N 425.598 4.574 30 1 IJEF C#CCOc1c(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587541180 DNHINXQVGPGPHN-NZQKXSOJSA-N 436.847 4.769 30 1 IJEF C/C(=N/Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1cc2ccc(O)cc2oc1=O 72114427 PLAFSMCUFLUJAX-ROTLSHHCSA-N 445.456 4.565 30 1 IJEF CC1(C)C[C@H]2[C@@H](C1)C(=O)C=C(c1ccc3c(c1)C(=O)[C@@H]1CC(C)(C)C[C@@H]1[C@@]3(C)O)[C@]2(C)O 238757417 OXNOWBXUNODURU-NYADQURASA-N 436.592 4.912 30 1 IJEF CCc1cc(Oc2ccccc2OCCn2ccc(O)nc2=O)c(C)c2cc(C#N)ccc12 1772624269 GOLIZASNXZZCBX-UHFFFAOYSA-N 441.487 4.716 30 1 IJEF N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2ccccc2O)c1 1857611421 BJFUFFXWCYTXNH-UHFFFAOYSA-N 449.457 4.842 30 1 IJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccco2)[C@@]13C(=O)O 101334320 PESZDBFYYZZLPN-BARNSTIGSA-N 440.536 4.751 30 1 IJEF N#Cc1cc(Cl)c2[nH]c(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)nc2c1 587167685 QJUCCUVGWATLIM-UHFFFAOYSA-N 432.889 4.756 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(SC2CCCCC2)nc1 587895198 BNTOXJGEKHSPPD-UHFFFAOYSA-N 434.392 4.919 30 1 IJEF CCCS(=O)(=O)Nc1ccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)cc1 13589549 OILWHMLIRNPQER-UHFFFAOYSA-N 433.643 4.711 30 1 IJEF CCCCCCCCCCCCCCCC(=O)NC[C@@H]1C[N+](C)(C)C[C@@H](CC(=O)O)O1 95553896 UTNAVGQVJRZGPJ-DHIUTWEWSA-O 441.677 4.902 30 1 IJEF N#Cc1ccc(Cc2cc(C(=O)C(=O)Nc3c(Cl)ccnc3Cl)c3ccccn23)cc1 169323278 XSKYWHOHKNAVIC-UHFFFAOYSA-N 449.297 4.925 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2cccc(Br)c2)N1 587679111 LTYJEMSVWWCOMD-XODWSEBVSA-N 441.138 4.909 30 1 IJEF CCCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)O 587880801 COLSGTJUIWTFBD-UHFFFAOYSA-N 434.319 4.581 30 1 IJEF O=C(/C=C/c1ccc(CC(=O)N(Cc2ccc3ccccc3n2)c2ccccc2)cc1)NO 1772654984 SINZMDZRQPPYER-SAPNQHFASA-N 437.499 4.529 30 1 IJEF C=C(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C 2356307509 ZFOHABSAPGXGJH-OQCSABBDSA-N 448.688 4.691 30 1 IJEF CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1ccc(C#N)cc1 28564760 AQUDJFYMRIDORP-KAYWLYCHSA-N 427.592 4.648 30 1 IJEF Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(CO)c1Br 40420606 BAJVVXMZCDNKSS-UHFFFAOYSA-N 449.312 4.579 30 1 IJEF Cc1ccc2[nH]c(=O)c([C@@H]3NC(=S)N(c4ccccc4)C4=C3C(=O)CC(C)(C)C4)cc2c1 103277966 GRTCUTAZYYYZME-QHCPKHFHSA-N 443.572 4.916 30 1 IJEF C=CCN1CCN(CCC=C(c2sccc2C)c2sccc2C)C[C@@H](C(=O)O)C1 299860849 HIECEJKQWGRRGX-IBGZPJMESA-N 430.639 4.753 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCC2CCOCC2)c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c1cc(C(F)(F)F)cc(Cl)c1F)C1=C(COC1=O)N2 43061266 KJEBTLJGBQEUDW-CYBMUJFWSA-N 429.797 4.639 30 1 IJEF CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O 59789238 JZKUXZQOULZTIJ-XYLROETOSA-N 432.645 4.509 30 1 IJEF in-vitro Cc1ccsc1[C@@H](C#N)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1 82065303 KXAIMGBIRLPNNL-UXHICEINSA-N 425.554 4.613 30 1 IJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2([C@H](O)CCc2ccccc2)[C@]13C(=O)O 100775444 KQEAJNOTTYWIBP-MNOMFXDCSA-N 436.592 4.905 30 1 IJEF N#Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1 223891787 WNWBYUIGGUXYAA-SANMLTNESA-N 449.445 4.516 30 1 IJEF N#CC[C@]1(c2cc3ccccc3o2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963182884 RYXFLFCMQCEPOC-VBKZILBWSA-N 434.801 4.861 30 1 IJEF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@@H]3O[C@@]312 2356725198 KWZUSESKWWNGER-YINJUTRSSA-N 426.553 4.606 30 1 IJEF Cc1ccc(Nc2nnc(SCC(=O)[C@@H](C#N)c3nc4ccccc4[nH]3)s2)c(C)c1 18068015 PIZUVQUXNDYVFM-CQSZACIVSA-N 434.550 4.743 30 1 IJEF COc1ccc(-n2nc(C#CCN(O)C(=O)c3ccccc3)cc2-c2ccc(C)cc2)cc1 28020943 QUQGRRKQWCNRLX-UHFFFAOYSA-N 437.499 4.739 30 1 IJEF CN(CCCCc1ccccc1)C(=O)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NO 35275538 BABMIAMYBVFLMS-VWLOTQADSA-N 446.547 4.624 30 1 IJEF C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1ccccn1)CC2 36479719 RHDKCARPLCNXCC-UHFFFAOYSA-N 428.580 4.653 30 1 IJEF C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@@H](c1ccccc1O)CC2=O 40423255 PMFICSJNAUBMIQ-IVZQSRNASA-N 426.509 4.796 30 1 IJEF biogenic C=CCN1C[C@@H]2CC[C@H](C1)N2[C@H](c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1 117706187 JEULLQVXTDRYFU-CMTIAEDTSA-N 447.623 4.601 30 1 IJEF C=C1C[C@H](OC(C)=O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@@]2(C)O[C@@H]2C=C(C)C(=O)C[C@H]12 238774364 MFXHMTFUSJVXOV-ZINFHOFFSA-N 444.612 4.771 30 1 IJEF C=CCN1C(=O)S/C(=C\c2cc(Br)c(OCCCC)cc2OC)C1=O 299840065 VGSDRAQQNKJKEY-YBEGLDIGSA-N 426.332 4.859 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])c(F)c1C(F)(F)F 587892519 JXKYNHGKXQZGGQ-UHFFFAOYSA-N 449.187 4.770 30 1 IJEF N#Cc1ccccc1Nc1sc(C(=O)c2ccc(Br)s2)c(N)c1C#N 1857595243 VHURFYAJIJCIIX-UHFFFAOYSA-N 429.324 4.872 30 1 IJEF O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1)NO 1857763954 HIBFWBPZRMFMRH-UHFFFAOYSA-N 433.512 4.672 30 1 IJEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C(=CC)COC(=O)C(C)=CC)[C@H]12 2356544709 ACMMUAGBTIFJCQ-YPAWHYETSA-N 428.525 4.528 30 1 IJEF O=C(/C=C/c1ccc2c(c1)OCO2)c1cc2cc(OCc3ccccc3)ccc2oc1=O 96937776 WLHJVUCSIPMNPO-RMKNXTFCSA-N 426.424 4.997 30 1 IJEF CC[C@@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C3C=C(C)OC=C3C(=O)[C@]2(C)OC1=O 154681939 ZYMKNJSYSJZJHU-DUEPZZSCSA-N 434.488 4.651 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc3ccncc3[nH]2)cc1 587883228 BNXSENHFGOYNPY-UHFFFAOYSA-N 435.314 4.642 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(Br)c1Cl 587889740 WOAIQSZERMAEMX-UHFFFAOYSA-N 432.532 4.515 30 1 IJEF CN1C[C@H](c2ccc(Cl)c(Cl)c2)C(C#N)(C#N)[C@]12C(=O)Nc1ccc(Cl)cc12 1772581036 CLLIUPKUZNALHS-VLIAUNLRSA-N 431.710 4.557 30 1 IJEF CCCC[C@H]1S/C(=N/N=C\c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O 38161235 NPXLUVWKJDVGOG-MLAXFLHNSA-N 425.554 4.728 30 1 IJEF N#Cc1ccc(N2CCc3c(-n4ccc(-c5ccccn5)n4)ccnc32)c(C(F)(F)F)c1 40865861 NAYQOFHNPQPBIX-UHFFFAOYSA-N 432.409 4.914 30 1 IJEF COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@@H]1SCCS[C@@H]1C3)CC2 101100059 IVOXPEAHOOVZCL-GOPWYIOASA-N 426.607 4.868 30 1 IJEF CCCCc1cc(C(=O)N(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(C)=O)n(C)n1 103280550 UOCTXYIHZQALSL-UHFFFAOYSA-N 430.508 4.616 30 1 IJEF CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccccc4Br)[C@@H]3CC[C@@]2(C)C=CC1=O 473136316 PUMGJEBWIKAAGM-UROBGFMISA-N 433.367 4.955 30 1 IJEF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(C#N)cc(Cl)c4[nH]3)CC2)cc1 586954915 KIZHTXVACLNHCV-UHFFFAOYSA-N 442.972 4.780 30 1 IJEF Cc1ccc(OC(F)(F)F)cc1[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962718948 YZJPHSAZBKSHFB-JKSUJKDBSA-N 437.311 4.740 30 1 IJEF 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)C(C)C 2356498231 NARNEIUJGBMDIR-HGBZCDGTSA-N 446.672 4.755 30 1 IJEF 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)s1 20562010 BVUKQAJVBPBCPG-UDAFVTHTSA-N 431.554 4.852 30 1 IJEF CC(C)CCC#C[C@H](O)[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 194959859 KBPRQNVYXNBBKV-HCQZQMSWSA-N 426.597 4.712 30 1 IJEF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(Br)c1OCC#N 587497016 BKWQIZCOVNGLHB-IBGZPJMESA-N 442.309 4.945 30 1 IJEF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CS)c(=O)c3ccccc23)c(O)c1 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CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H](CCC#N)c1ccc(Cl)c(Cl)c1)CC2 1772585181 GOMVFWUINXVVRD-SFHVURJKSA-N 447.370 4.716 30 1 IJEF COc1cc(CCN(C)C)c(CC=C(C)CCC[C@H](C)C(=O)C=CC(C)(C)O)cc1O 2356807755 YBVPYQFUOBBQTF-FQEVSTJZSA-N 431.617 4.696 30 1 IJEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3ccnc(C4(O)CCOCC4)c3)cc2c1 13606256 TZFLBFLRYWTQON-UHFFFAOYSA-N 426.472 4.943 30 1 IJEF COc1cc(OC)cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587341297 WUVCXJXJGZYPRM-ILBGXUMGSA-N 433.435 4.717 30 1 IJEF Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587875015 MLTKJWOLUYSINZ-UHFFFAOYSA-N 425.153 4.969 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccnc2c1cc(C)n2S(=O)(=O)c1ccccc1 587919487 PCHWWINRLXWGFD-UHFFFAOYSA-N 436.920 4.644 30 1 IJEF N#CCOc1ccc(Br)cc1[C@@H]1c2cccc(F)c2CCN1[C@H]1CCSC1 962717348 UUBFOSCLRLGWAN-BTYIYWSLSA-N 447.373 4.944 30 1 IJEF Cc1ccc(/C=N/Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1 1772648477 YBMAKIQLPQLMKN-WYMPLXKRSA-N 443.960 4.810 30 1 IJEF Cc1cc(C)c(-c2nc3c([nH]2)COC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 149356717 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436.563 4.901 30 1 IJEF N#Cc1cc(S(=O)(=O)Nc2ccncn2)ccc1Oc1ccccc1-c1ccccc1 95583162 PDOXQHHAXHDTSO-UHFFFAOYSA-N 428.473 4.608 30 1 IJEF Cc1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893315 QGGXCFCCGDCMRE-UHFFFAOYSA-N 429.116 4.914 30 1 IJEF C=C1[C@H]2CC[C@@]3(O)[C@](CC[C@H]4[C@@](C)(C(=O)OC)CCC[C@]43C)(C2)[C@H]1OC(=O)C=C(C)C 2356564547 SOLMAWMHVXESDZ-VSPJQPBRSA-N 430.585 4.731 30 1 IJEF O=C(O)COc1cccc2c1CCC[C@@H]2CCO/N=C(\c1ccccc1)c1cccnc1 26025448 HZJWMQYWOBONQF-YFYPRNRCSA-N 430.504 4.824 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CO)[C@@H]1O 27099051 WHBBADNSHRCBQJ-OZQBFCPCSA-N 446.672 4.923 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccccc1C 104114086 YXFPFVNRYJAMLV-HIGZOWMMSA-N 437.536 4.934 30 1 IJEF COC(=O)C1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CCCC1 587883361 IHOVXVGOCWMDRY-UHFFFAOYSA-N 444.358 4.689 30 1 IJEF C=CCn1c(C)c(C(=O)OCC)s/c1=N\c1sc2c(c1C(=O)OCC)CCCC2 653838809 UOPDFJMPZHIGIE-DQRAZIAOSA-N 434.583 4.570 30 1 IJEF CC(C)=CC(=O)[C@@H](O)c1ccc(-c2ccc(C#C[C@@H](CO)C(=O)CC(C)C)s2)s1 2356590331 KLLLXYVPHILUNY-QMHKHESXSA-N 430.591 4.621 30 1 IJEF CC(C)(Oc1ccccc1C#N)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27752550 CZDKCNXUHKTAES-GFLRHQKQSA-N 436.508 4.652 30 1 IJEF C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3O)oc12 33833088 AKHPAIVSJWSTFS-CQSZACIVSA-N 440.492 4.568 30 1 IJEF biogenic CN(C)c1cccc2c(S(=O)(=O)NN=C(c3ccccc3)c3ccccc3)cccc12 1857581914 OKOBQXRJLXPALO-UHFFFAOYSA-N 429.545 4.637 30 1 IJEF Cc1ccc(OCC(COc2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1 2178320217 PXSKRUDRTJPROC-UHFFFAOYSA-N 426.534 4.844 30 1 IJEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H]3O[C@H]3[C@@]21C)C(C)C 2356306926 LCSOPIBBIPVMLB-BUFMRFOHSA-N 446.672 4.564 30 1 IJEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1C(=O)Nc1ccccc1)c1ccc(C#N)cc1 11686973 QPSAUOPJRGVDPC-AREMUKBSSA-N 447.498 4.722 30 1 IJEF CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)N/C1=N\Cc1ccccc1 66148863 XVMGMYAXAQAHGS-HXUWFJFHSA-N 431.458 4.675 30 1 IJEF CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c([C@]2(O)CC[C@@H](O)CC2)c[nH]c1=O 101639245 CFXXFGCOVLKQAW-FOBKFMRFSA-N 443.584 4.517 30 1 IJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 103993839 GSEQFCDTXZWVTA-QWODIWHTSA-N 444.484 4.619 30 1 IJEF CCCCCCCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1 169721746 MLIXTPYTYMMVJG-UHFFFAOYSA-N 434.602 4.711 30 1 IJEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCC(=O)O)c1cccc([N+](=O)[O-])c1 963188717 KYJHPEOGDPOUEJ-AHWVRZQESA-N 441.487 4.826 30 1 IJEF COc1ccc2c(c1)[n+](=O)c(/C=N/Nc1c(Cl)cc(Cl)cc1Cl)c(C)n2O 1772590408 IGSVZRDJTIDNSC-ODCIPOBUSA-N 428.683 4.516 30 1 IJEF CC(C)CC(=O)[C@]1(O)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@H]1C 2356803214 WVJJHXROHBWNIU-XXKUZRPESA-N 426.597 4.861 30 1 IJEF CCC#CCOC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 82075084 USUKGZLZGXTLKA-UHFFFAOYSA-N 449.532 4.770 30 1 IJEF O=[S@]1O[C@H](c2ccc(Cl)cc2Cl)[C@](Cn2cncn2)(c2ccc(Cl)cc2)O1 84710672 DOHHCFXEWHXNNF-VCCADOKLSA-N 444.727 4.501 30 1 IJEF CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCNC(=N)N)C(=O)O 169622518 JEISZCQAXYJJOO-FQEVSTJZSA-N 426.646 4.690 30 1 IJEF CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602983 KKQGCRICZUVTSB-ATIYNZHBSA-N 440.451 4.754 30 1 IJEF Cc1cc(Br)c(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587893405 RRSRJTCHMRPYOC-UHFFFAOYSA-N 429.116 4.914 30 1 IJEF C/C(N)=N\Cc1cccc(CN(Cc2ccc([N+](=O)[O-])cc2)Cc2ccc([N+](=O)[O-])cc2)c1 198908614 AUEPGFAHZYOVPF-UHFFFAOYSA-N 447.495 4.583 30 1 IJEF Cc1cccc(Oc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)c1 587887699 YYOFTYRUIITCRE-UHFFFAOYSA-N 426.303 4.595 30 1 IJEF CCCCCCC#Cc1ccc(CO[C@H]2CN[C@H](C(=O)NCc3cccc(F)c3)C2)cc1 1857745940 RNAMZOPAQOTKAN-FTJBHMTQSA-N 436.571 4.711 30 1 IJEF CC1=C2C(=CO[C@@H](C)[C@@H]2C)C(=O)C([C@H](C)C2=C(O)C(C)=C3C(=CO[C@H](C)[C@@H]3C)C2=O)=C1O 2356343945 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Cc1cc(C#Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)ccc1[N+](=O)[O-] 587261660 FRUADERGIWUZEO-UHFFFAOYSA-N 440.175 4.840 30 1 IJEF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1-c1ccc(C#N)cc1 587582033 NFIGNVABAOFNCZ-ZEQKJWHPSA-N 437.455 4.635 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(Br)c1N 587900285 OBVRLYYIMHSOBH-UHFFFAOYSA-N 431.511 4.561 30 1 IJEF CC[S@](=N)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)ccc3OC)cs2)cc1 1857636899 CCKOWIOXPGGQGW-PMERELPUSA-N 439.562 4.902 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@H](O)[C@@](C)(O)CO 2356653469 KUIHAHXZFFZCMZ-GAMCMBBHSA-N 432.645 4.677 30 1 IJEF O=C(O)/C=N/O[C@H](c1ccc(OCc2nc3cccnc3s2)cc1)C1CCCCC1 27748964 SPVDGZLZQYVQOE-UQQIOGDDSA-N 425.510 4.979 30 1 IJEF CCC1(CC)CC(=O)N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/C(=C/C(C)=O)C1 29471759 OVPPUEXRZRWEHI-KGENOOAVSA-N 443.551 4.935 30 1 IJEF CC(C)(C)c1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2CC(=NOCc2ccccc2)C3)cc1 49785520 NNQZXUXKOLWKBN-SZPZYZBQSA-N 426.582 4.872 30 1 IJEF C=CCN(c1nc(NC[C@@H]2CCCO2)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82067294 SYGMIDXNBSRJPF-NRFANRHFSA-N 439.560 4.589 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 257561715 VCEIEQKXIVAQBX-JOQFJINUSA-N 430.629 4.685 30 1 IJEF endogenous,in-man CCOC(=O)c1cc2cc(C)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2[nH]1 587888965 OSFMRTPNHWPEPS-UHFFFAOYSA-N 443.330 4.670 30 1 IJEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)(F)F 587891884 RCIUOCLWDBGTIC-UHFFFAOYSA-N 432.225 4.611 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[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 2356745794 XQXLKJKVUPEFQO-QGXGIMFHSA-N 446.672 4.923 30 1 IJEF C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2 139486877 MSFRWPLRCGZNMZ-UGERFXOSSA-N 448.651 4.762 30 1 IJEF N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1 148612491 YSDMEQRYDFBWMF-UHFFFAOYSA-N 444.848 4.590 30 1 IJEF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CCCc2ccccc2C1 169700372 FMKJWXIQQLHLGL-NSOVKSMOSA-N 434.543 4.691 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 249680491 ALTRINCJVPIQNK-YIMFJVKZSA-N 428.613 4.605 30 1 IJEF Cc1ccc(N2C(=O)CS/C2=N/N=C/c2c[nH]c3ccc(Br)cc23)cc1 1857635119 BJJCEWBYQGJFRR-MQOCBZJFSA-N 427.327 4.709 30 1 IJEF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H]3O[C@H]3[C@]12C 2356652713 NDAMRELOBOAYDB-NJWYVTFOSA-N 448.688 4.643 30 1 IJEF O=C(Nc1nnc(C(F)(F)F)s1)C(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68574870 JTBBSTLRWFGWSN-UHFFFAOYSA-N 437.287 4.849 30 1 IJEF biogenic Cc1cc(C)c2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(C#N)c(N)nc1O2 587511618 QTSCIKZMIJCKOT-HHHXNRCGSA-N 437.499 5.046 30 1 IJEF C=CCCCCn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN(C1CCCCC1)C2=O 13821976 YWLBQQJSWQKJSO-UHFFFAOYSA-N 430.552 4.808 30 1 IJEF Fc1ccc(C(OCCN2CCN(CC#Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 95543710 AXYKKFLUETUOBF-UHFFFAOYSA-N 446.541 4.740 30 1 IJEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(Cl)c(Cl)c1 473194407 CFRUOQUFOVAFLE-UHFFFAOYSA-N 438.267 4.992 30 1 IJEF COc1ccc2[nH]cc([C@]3(CC#N)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1 587589415 OJZAZUNATSHFPI-DHLKQENFSA-N 426.428 4.653 30 1 IJEF CC(C)CN(C)c1ncc(C(=O)NCc2ccccc2Cl)c(-c2ccc(C#N)cc2)n1 82159682 FAZGWNBZJAOUPE-UHFFFAOYSA-N 433.943 4.691 30 1 IJEF O=c1c2ccccc2n(CCOS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12 95594812 JSUFYBHISDIHDD-UHFFFAOYSA-N 447.434 4.579 30 1 IJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)C2CCC2)[C@@]13C(=O)O 100929367 DLXZWZZIARHTNR-OWGIMTPISA-N 428.569 4.644 30 1 IJEF COc1c(C(=O)OC[C@@H](C)CC2=C(O)C(=O)c3ccccc3C2=O)ccc2ccccc12 101019614 OTKJZYWARYVFPT-HNNXBMFYSA-N 430.456 4.923 30 1 IJEF O=c1cc(-c2cc(F)c(F)c(F)c2F)[nH]c2c(-c3cccs3)c(C(F)(F)F)nn12 101404872 JXZDPLIZWHFQJB-UHFFFAOYSA-N 433.308 4.993 30 1 IJEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CC3)CCC(OC)CC2)c1 211024044 RMFCYJGEXZDLRL-YTZIBCIGSA-N 426.564 4.626 30 1 IJEF N#Cc1ccc(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587345428 PFSLRYPDUYCEHV-XMMPIXPASA-N 428.463 4.801 30 1 IJEF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)C=Cc1cc(Br)ccc12 587538924 CLFXOPZOQUAHJB-OFNKIYASSA-N 449.256 4.608 30 1 IJEF Cc1cc(Br)ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874586 CICPQRHLBWVSPO-UHFFFAOYSA-N 425.153 4.969 30 1 IJEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CC#N)cc1OCC 587877553 AJRCVPQEEAFFRR-UHFFFAOYSA-N 445.346 4.567 30 1 IJEF N#Cc1cnc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2c1Cl 587888729 MWBSJACETUHSLF-UHFFFAOYSA-N 428.706 4.777 30 1 IJEF COc1ccc(Cl)c2c1CCN[C@@]2(c1ccc(C#N)cc1)c1ccc(C2OCCO2)cc1 963257383 JGZMJBRWCNTWJE-SANMLTNESA-N 446.934 4.703 30 1 IJEF CCN(Cc1ccccc1)C(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccc(C#N)cc1 82158972 SEVSTSDZCBZVGG-UHFFFAOYSA-N 439.563 4.914 30 1 IJEF Cc1cc(=O)oc2c3c(ccc12)C(=O)/C(=C\NC(C)C)C=C3/C=C/C(=O)c1ccc(O)cc1 102417471 QRQWSNAYWWSOBH-LVUASEOMSA-N 441.483 4.708 30 1 IJEF C[C@]1(c2ccco2)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@]3(C)[C@]2(C(=O)CF)O1 299809581 FYEMQBVLVLEODL-PENZFSNZSA-N 442.527 4.897 30 1 IJEF COc1ccc2[nH]cc([C@@]3(CC#N)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2c1 587800191 ATWPRHXBQWAIMB-LAJNKCICSA-N 428.305 4.770 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Cl)cc(C(F)(F)F)n1 587891562 KEGLGLXNLRAVQL-UHFFFAOYSA-N 435.660 4.965 30 1 IJEF Cc1ccnc(Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)c2)n1 587893810 FBEYISOONRZZRG-UHFFFAOYSA-N 444.293 4.734 30 1 IJEF COc1cccc2cc3c(nc12)[C@@](Cc1cccc(C#N)c1)(c1cccnc1Cl)NCC3 963049765 ARRQUKNBQFREHC-AREMUKBSSA-N 440.934 4.795 30 1 IJEF N#Cc1cccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)c1 1857539746 AWLLDUFWUOASGN-UHFFFAOYSA-N 444.604 4.619 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356507149 XLHFBXMTUNORSV-FHLRYECNSA-N 430.629 4.685 30 1 IJEF C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1cccc(O)c1 252614917 JNFRWTHMLBAFLT-GQOJFKQTSA-N 425.535 4.561 30 3 IJEF CCCCCCCCCCN1C/C(=C2/SC(=O)NC2=O)c2ccccc2S1(=O)=O 3630106 LXCGPRBPGJSBMO-ZPHPHTNESA-N 436.599 4.526 30 1 IJEF COc1cccc(-c2cc(C(=O)NC3=C(Cl)C(=O)c4ccccc4C3=O)ccc2OC)c1 40949539 OXEFLMAVSISAIY-UHFFFAOYSA-N 447.874 4.630 30 1 IJEF Cc1ccc2cccc(Oc3cc(/C(=N/O)N4CCN(c5ccccc5)CC4)ccn3)c2n1 72182700 OYNDQMWVKUWNHA-WCTVFOPTSA-N 439.519 4.689 30 1 IJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 104007803 ZHJHAQFSTKFJNB-DVSFFSCISA-N 431.554 4.808 30 1 IJEF COc1cc(C#N)cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CC3)CCC(OC)CC2)c1 211020312 OOYVWTJLOZOKAU-DFTBRHRKSA-N 442.563 4.740 30 1 IJEF CCN1C(=O)C[C@@H](c2nc3cc(C#N)cc(Br)c3[nH]2)[C@@H]1c1ccccc1Cl 587061036 HURBMFZVYTUNLY-YJYMSZOUSA-N 443.732 4.928 30 1 IJEF C[C@]1([C@@H](C#N)c2nc3ccccc3[nH]2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349617 VGXSGYWUPFKAJC-KDSXSNECSA-N 427.435 4.833 30 1 IJEF CC1(C)COB(c2ccc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2)OC1 963197252 SHFILKMONLPFEX-RRPNLBNLSA-N 436.364 4.667 30 1 IJEF CO[C@@H]1C[C@](C)(CC2=CC(C)(C)CCC2)C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1 2356795506 MCVWNQNHJWTLJN-ZYTYRFSCSA-N 430.585 4.851 30 1 IJEF C=C1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118936814 XLHFBXMTUNORSV-JETZJZSWSA-N 430.629 4.685 30 1 IJEF endogenous,in-man C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(N3CCCC3)cc2)N1 587765586 KGKNFJDNLNAJFQ-OYHNWAKOSA-N 428.349 4.880 30 1 IJEF C=CCOc1cc(Cl)c([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OCC 963231854 RNURGDZYVIEBII-NZQKXSOJSA-N 438.911 4.540 30 1 IJEF C[C@]12CC[C@@H]3[C@@H](CC[C@]45O[C@@H]4C(=O)CC[C@]35C)[C@@H]1Cc1cnn(-c3ccc(F)cc3)c1N2 169300397 XSSVTVCWOLXSMA-RBZHIPOPSA-N 435.543 4.681 30 1 IJEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)OC2CCCCC2)[C@@]13C(=O)O 195293885 GOPLECLSPSZDAM-RCSADNDPSA-N 428.569 4.787 30 1 IJEF N/N=C(\c1ccccc1)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576027 MGXPEYCTLDRDMQ-YWNARLTBSA-N 436.467 4.612 30 1 IJEF C=CCN(C[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21)C(=O)OCc1ccccc1 587738803 CZZJNTTZRYOXKK-KXBFYZLASA-N 447.348 4.988 30 1 IJEF Cc1nn(-c2cccc(Cl)n2)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881131 GGRKHZJWHWYMKG-UHFFFAOYSA-N 447.753 4.555 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)ccc1[N+](=O)[O-] 587891511 IOJFVDXQEZJACV-UHFFFAOYSA-N 431.197 4.631 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2nc(C(F)(F)F)[nH]c12 587892050 XAFYDFJJLZQZJR-UHFFFAOYSA-N 426.225 4.599 30 1 IJEF C[C@H](O)c1cnc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)s1 587899274 ZUMWYZWNJFFNFB-AWEZNQCLSA-N 445.371 4.881 30 1 IJEF CCCCC#C/C=C1\Cn2c(c(I)c3cc(OC)ccc32)C(=O)O1 1911571968 JHAYTFVXZNUKPN-RIYZIHGNSA-N 435.261 4.502 30 1 IJEF COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(Cl)c4)cc3)c(=O)oc12 95563841 MDJFHQVVVASRSZ-CMDGGOBGSA-N 432.883 4.687 30 1 IJEF CCN(CC)c1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 473194471 JLEIPFPUEYNPPU-UHFFFAOYSA-N 440.500 4.532 30 1 IJEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587086507 BOFHXYDCYPNPTK-UHFFFAOYSA-N 448.163 4.803 30 1 IJEF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1)CC2=O 587464153 JRMKAQGZZPSCQS-VGOFRKELSA-N 446.425 4.866 30 1 IJEF Nc1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587877296 CQCAOOXNKQJCCU-UHFFFAOYSA-N 446.559 4.702 30 1 IJEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23O[C@@H]3[C@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C 2356307232 PQDPKRKRPMYTGM-SKWFASNFSA-N 432.645 4.606 30 1 IJEF CC[C@@H](C)C[C@@H](C)C=C(C)C=CC=CC(=O)c1c(O)ncc(C2(O)CCC(O)CC2)c1O 2356731808 CFXXFGCOVLKQAW-DYRKJOCBSA-N 443.584 4.929 30 1 IJEF Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(F)c3)c2o1 3820265 BCNAPHWOUDETDR-MHZLTWQESA-N 447.473 4.966 30 1 IJEF Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCc3cnc[nH]3)[C@H]2c2ccc(Cl)cc2)cc1 13677612 KBKXYGUBPZCSRK-NRFANRHFSA-N 435.911 4.583 30 1 IJEF Cc1cncnc1NS(=O)(=O)c1ccc(Oc2ccccc2-c2ccccc2)c(C#N)c1 95581006 DRAOWYUBHIBVCX-UHFFFAOYSA-N 442.500 4.917 30 1 IJEF COc1nc(C/C=C(\C)C/C=C/C(C)=C\[C@@H](C)[C@@H](O)[C@]2(C)O[C@H]2C)c(C)c(O)c1OC 238788017 CEBWOMXCEYSUQN-VJAARLSHSA-N 431.573 4.669 30 1 IJEF C#CCNC(=O)Nc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587340797 VYZLUYLSENXKJN-JYFHCDHNSA-N 444.462 4.560 30 1 IJEF Cc1c(O)ccc2c1[C@]1(CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@@H]4CC[C@@]31C)N[C@H](C(=O)O)C2 963468691 IOXPBYVXTQLSCL-XVPSMYDOSA-N 449.591 4.637 30 1 IJEF COCOc1ccc(/C=C2\Cc3cccc(OCc4ccc([N+](=O)[O-])cc4)c3C2=O)cc1 1857746290 OZOYLLSXMPUTOE-DEDYPNTBSA-N 431.444 4.979 30 1 IJEF COc1ccc(C(=O)[C@@H]2C(=O)O[C@](C)(CCCC(C)=CC(=O)CC(C)C)[C@H]2C)c(O)c1 2356510915 RCBZGJUPMKCDAF-CBCWYDDASA-N 430.541 4.883 30 1 IJEF C=C(C)[C@@H](C)CC[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]3C[C@@H](O)[C@@]21C 2356690253 QPSIXZTWWLBRTC-FMKJMWROSA-N 448.688 4.691 30 1 IJEF COc1ccc(Nc2ncnc3ccc(NC(=O)Nc4cccc(C#N)c4)cc23)cc1OC 40879409 JMVPGTGBLWWMHR-UHFFFAOYSA-N 440.463 4.906 30 1 IJEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cccc(OC(F)(F)F)c2[nH]1 587086613 FGDZZEVBSCDPRN-UHFFFAOYSA-N 446.172 4.544 30 1 IJEF N#CC[C@@]1(c2ccc(Br)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612624 KCUBCRUUQCLVFU-PXNSSMCTSA-N 442.290 4.987 30 1 IJEF N#CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br 587877546 ACEZEAUDZIZWRT-UHFFFAOYSA-N 436.136 4.532 30 1 IJEF C[C@@]1(c2ccc(Br)c(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540949 SCRCTUJXJRHOCH-KNQAVFIVSA-N 436.261 4.903 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cccc(Cl)c1 621441617 CRYNVOSZZADQTM-YEZOGFKJSA-N 431.916 4.745 30 1 IJEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CC#N)c1ccc2ccccc2c1 963148225 PGFUBRZVFXMVHM-YADARESESA-N 449.532 4.700 30 1 IJEF CN(C)Cc1cc(/C=N/NC(=N)C[C@@H](O)c2cc3ccccc3c3ccccc23)ccc1O 1772634642 NWSSUOUFPHSJOX-QLPUOYLQSA-N 440.547 4.785 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)OCc1ccc(C(F)(F)F)cc1)=C\CC[C@@]1(C)O[C@@H]21 1772652270 FRNUAKICEQLTOK-RGERDNIZSA-N 436.426 4.504 30 1 IJEF CC(C)CCC[C@](C)(O)[C@@H]1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO 2356332670 HYVXADHHWJJRCX-MFHFRHMRSA-N 428.613 4.639 30 1 IJEF C=C(C)[C@H](C)CC[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]3C[C@@H](O)[C@]12C 2356690255 QPSIXZTWWLBRTC-NFTJYBRFSA-N 448.688 4.691 30 1 IJEF C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O 59789399 WOODKECARRKLJJ-MNOWUWSHSA-N 432.645 4.511 30 1 IJEF in-vitro CC(=O)c1ccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 68573760 SRUDLVAOZCSQBD-SNVBAGLBSA-N 447.200 4.863 30 1 IJEF biogenic C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC#N)nc2-c2ccccc2)N1 587763051 HOXUITBSNFKHNN-RCDICMHDSA-N 439.332 4.989 30 1 IJEF CC(=O)Oc1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(Cl)c12 587879198 MFHLZUOTHQNBQA-UHFFFAOYSA-N 449.721 4.764 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)Nc2ccccc2)o1 587890394 FDVOGQZMTKEODL-UHFFFAOYSA-N 427.287 4.549 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(NS(=O)(=O)c2cc(N)ccc2Cl)cc1 587919364 LWKIMKRFLABPIN-UHFFFAOYSA-N 447.343 4.785 30 1 IJEF N#Cc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Br)cc2)cc1 653687105 PAOUIXRBQZGYIH-UHFFFAOYSA-N 449.352 4.823 30 1 IJEF CN[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C(=O)[C@@H](NC(=O)C=C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 2356449915 CLUQFEVBBPGSGA-OVIAGDRISA-N 426.645 4.803 30 1 IJEF CC=C(C)C(=O)O[C@H](C[C@]12[C@@H](O)O[C@H](C[C@H]1C)[C@]1(C)[C@@H]2CC[C@@H]2O[C@@]21C)c1ccoc1 2356753359 RKAHMZRIDIUDEY-MDLWOMAFSA-N 430.541 4.537 30 1 IJEF CN(CCCCCCC(=O)NO)C(=O)c1ccc(Nc2nc3ccccc3s2)cc1 118357531 ZCVNJGAFTPXOEF-UHFFFAOYSA-N 426.542 4.568 30 1 IJEF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cccc(C#N)c2[nH]1 587217889 FFGABRUELOKGJS-IBGZPJMESA-N 434.496 4.524 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356507154 XLHFBXMTUNORSV-TXAJONKXSA-N 430.629 4.685 30 1 IJEF C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1OC 14780956 MGGKKQSMNYJQEX-OAQYLSRUSA-N 436.504 4.868 30 1 IJEF biogenic,in-vitro C[C@](O)(CSc1nc2ccccc2s1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28015578 ZRFBCKNQYHTKDY-SFHVURJKSA-N 437.468 4.669 30 1 IJEF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C/C(=N/O)[C@]4(C)[C@@H]([C@@H](C)OC(C)=O)CC[C@H]4[C@@H]3CC[C@@H]2C1 135630193 PWYZUSCUVUESPE-NUNMBNIFSA-N 433.589 4.969 30 1 IJEF NC1=N[C@](CF)(c2cc(C#Cc3ccc4[nH]ccc4c3)ccc2F)C[C@@H](C(F)(F)F)O1 223535193 QTKSEVQVBCZDKJ-PZJWPPBQSA-N 433.380 4.538 30 1 IJEF C=C(I)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]21C 261170085 STLPLOKZXSOILW-VTYCOLDWSA-N 426.338 4.808 30 1 IJEF CCOC(=O)CCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884556 MQMQXIJIBJLIKG-UHFFFAOYSA-N 432.347 4.590 30 1 IJEF Brc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)cc1 1857645097 OFNCLUUKLCIWJV-LPYMAVHISA-N 443.370 4.855 30 1 IJEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)C1=CCC[C@H](O)C1=O)OC 2356386474 KEMQTMQXSBOLLF-IRLDBZIGSA-N 440.024 4.978 30 1 IJEF CCCCCCCc1cc2ccccc2c2c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)n12 38142230 URSSWJWTZADAOC-UHFFFAOYSA-N 439.508 4.965 30 1 IJEF C=C(C)[C@H](O)Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1OC 144302261 KYRSZRIRTFGZQS-OFNKIYASSA-N 438.520 4.801 30 1 IJEF C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H](COC(C)=O)[C@H](COC(C)=O)CC(=O)OC)[C@@H]12 202282995 CLRUDHGMBZRSJT-SRVLBJBBSA-N 436.589 4.707 30 1 IJEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cccc(Cl)c1Cl 473198561 NJBUIYWVCGTUCR-UHFFFAOYSA-N 438.267 4.992 30 1 IJEF Cc1c(F)ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1Cl 473200832 DJBAQMUPYMOLTC-UHFFFAOYSA-N 435.839 4.786 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc(-c2ccc(O)cc2)c1 587883153 YQWZMHXFZMDXPV-UHFFFAOYSA-N 426.299 4.782 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)C(F)F)cc1 587891903 HWQZUPDWDIPWRF-UHFFFAOYSA-N 434.216 4.941 30 1 IJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CC(=O)N[C@H](c1ccc(F)cc1)C2 963191654 HEEOVJOFPYTTRZ-ZWEKWIFMSA-N 425.507 4.795 30 1 IJEF C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC=C)c(NC(=O)OCC=C)c1 1857609545 IPRIJZSCQHADHV-UHFFFAOYSA-N 437.471 4.935 30 1 IJEF CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1Cc1ccc(C#N)cc1 13585245 UDJBXSATIFJVAQ-UHFFFAOYSA-N 434.583 4.624 30 1 IJEF COc1cc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(O)c(OC)c3)cc2)ccc1O 141612765 URGOMZLQRSOUEU-HMMKTVFPSA-N 430.456 4.907 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnccc1OCc1ccccc1 587889120 VJVFDPVMKJGJTK-UHFFFAOYSA-N 425.315 4.678 30 1 IJEF COC(=O)C1=C(C)[C@](C)(CC=C(C)CCC=C(C)CC[C@H](O)C(C)(C)O)C(O)=C(C)C1=O 2356361148 VNRQTAPIHLWPOG-FNZWTVRRSA-N 448.600 4.872 30 1 IJEF CC(C)=CCC[C@H](C)[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 2356490105 XCBBQSGRJITHQH-MGLOAWRHSA-N 432.645 4.821 30 1 IJEF O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC(c2cccc(F)c2)=NO1 13478450 LUYPAJTZTNUQNV-MRXNPFEDSA-N 434.311 4.673 30 3 IJEF CCCC1=C(c2nnc(C)o2)[C@H](c2cccc(C#N)c2Br)c2c[nH]nc2N1 3819952 NPHGELZIWQMSNM-OAHLLOKOSA-N 425.290 4.504 30 1 IJEF C[C@H](NC(=O)C(C)(C)Nc1ccncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 45245752 VWBSOHOZRNXMFW-HTAPYJJXSA-N 447.970 4.723 30 1 IJEF N#C[C@H](c1ccc(Br)cc1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546499 OEMZLGOROAMBHQ-WVBUVRCRSA-N 436.261 4.792 30 1 IJEF Cc1ccc(CC[C@]2(c3ccc(C#N)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1C 963526848 OUEJPNYAQAGYJE-LBNVMWSVSA-N 440.543 4.664 30 1 IJEF CC1=C2C(=CO[C@@H](C)[C@@H]2C)C(O)=C([C@H](C)C2=C(O)C3=CO[C@H](C)[C@H](C)C3=C(C)C2=O)C1=O 2356383430 MVJMGPQOEJNXCO-PVIIJVKYSA-N 438.520 4.923 30 1 IJEF CCC(=O)O[C@H]1[C@@H]2C=C(C)CCC(=O)C(C)(C)CC=C(C)C(=O)[C@]2(OC(C)=O)C[C@H]1C 2356458882 VUROMCHRNZYUIJ-RQHZUXDOSA-N 432.557 4.507 30 1 IJEF CC(=O)O[C@@H]1C=C[C@@H](C#Cc2ccc(C(C)(C)C)cc2)O[C@@H]1COC(=O)Nc1ccccc1 199742192 BHGSHTQDEUXUIW-UBFVSLLYSA-N 447.531 4.840 30 3 IJEF CC(C)[C@@](C#N)(CCCN1CCN(CCOc2ccc(N(C)C)cc2)CC1)c1ccccc1 22927327 CUPFRRIDERXFMW-NDEPHWFRSA-N 448.655 4.647 30 1 IJEF 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(Br)cc1 103202984 BRKULMSCILIWTH-XXLSZOLASA-N 433.342 4.919 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](CO)[C@@H]1O 194878490 WHBBADNSHRCBQJ-WWICIORTSA-N 446.672 4.923 30 1 IJEF CCCCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2cc([N+](=O)[O-])ccc12 587646900 MSYKYGGHTGOSQJ-FQEVSTJZSA-N 443.544 4.734 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(C2(N)CCN(C(=O)OC(C)(C)C)CC2)cc1 587905587 ATKUWPZVRHABGZ-UHFFFAOYSA-N 440.971 4.933 30 1 IJEF CC(C)[C@H](C)CC[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356794047 HSKIVNHLVDVYIR-HVTBVKDKSA-N 444.656 4.675 30 1 IJEF COC(=O)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(C=CC(=O)C=C4C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 2356844473 NVJYYYMJUVAMIE-QNTWYUHISA-N 440.580 4.817 30 1 IJEF CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2-c2ccccc2)cc1)C(=O)NCC#N 82065157 KUSBWXDCBWYIPS-VWLOTQADSA-N 425.532 4.805 30 1 IJEF COc1ccc(/C=C/C(=O)c2c(O)c3ccccc3n(Cc3ccccc3)c2=O)cc1OC 103159685 NYWVGVPNFNLQLU-WYMLVPIESA-N 441.483 4.669 30 1 IJEF CC(C)=CC(=O)OCC[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 169372987 SZDYTFWLESPKAK-WOKSDOSTSA-N 428.569 4.811 30 1 IJEF CCCc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1 587883419 KOWWOHAJURTNGZ-UHFFFAOYSA-N 428.319 4.706 30 1 IJEF CCC1=CC(=O)[C@@H]([C@]2(CC)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)C(=O)O1 963818157 RNPBLFYMQMRRGR-SQHAQQRYSA-N 444.531 4.534 30 1 IJEF Cc1ccc(CNc2ccc(Cl)cc2)cc1C#Cc1cc(-c2cnn(C)c2)c[nH]c1=N 1857577000 PURYZIXGIUTEIA-UHFFFAOYSA-N 427.939 4.868 30 1 IJEF C[C@@H](NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1ccccc1 68573728 JIOOYMLWOFURHL-XCBNKYQSSA-N 433.217 4.899 30 1 IJEF biogenic CCCCCCCc1cc(O)cc2oc(Cc3cc(O)c(O)cc3C(=O)O)cc(=O)c12 86031200 FVACEJOWPLGVOG-UHFFFAOYSA-N 426.465 4.712 30 1 IJEF biogenic COc1cc(Br)c(NC(=O)N2C=CC(=O)C[C@@H]2c2ccccc2)cc1OC 115234689 FEZSKQOJEHFKSV-QGZVFWFLSA-N 431.286 4.528 30 1 IJEF Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@@H]3CCC[C@@H]2C3=N/N=C2/NC(=O)CS2)cc1 169295857 PNQFQCMWZLKRJX-BAMDZGJYSA-N 432.593 4.680 30 1 IJEF COc1cc2c(cc1OCCCN1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2 299838834 WCRRHQFNENGKGX-CJLVFECKSA-N 434.580 4.838 30 1 IJEF N#Cc1cc2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c2cc1C#N 587120130 STMAYWAHIPNSBD-UHFFFAOYSA-N 429.365 4.702 30 1 IJEF COc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587340301 UTZPIZHOONCOIS-UKILVPOCSA-N 433.435 4.717 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)Cc2ccccc2)cc1 587884327 IYUIPWJSLOESJE-XMMPIXPASA-N 438.354 4.980 30 1 IJEF C=C(CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]21C)[C@@H](COC(C)=O)OC(C)=O 2356544734 ARIHUQLCVUPYQK-NBZDVZLHSA-N 434.573 4.770 30 1 IJEF CC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@@H]1c1cccc(F)c1 199727957 MXUFGKKLIJNPHT-LJQANCHMSA-N 433.346 4.883 30 3 IJEF CC[C@@H]1C(=O)N(CCCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1 38148522 FQSXIPGHVTVXGA-FJZXMUOTSA-N 439.947 4.639 30 1 IJEF COc1ccc2c3c(c(=O)oc2c1)[C@@H]1O[C@@](c2ccsc2)(Cc2cc(C#N)ccc21)O3 66139300 QHOODHSSBMESQM-QPPBQGQZSA-N 429.453 4.642 30 1 IJEF COc1cc(OC)c(C(=O)/C=C/c2cccc(Br)c2)c(O)c1Br 103201835 QEVNHNOVKIMEKY-VOTSOKGWSA-N 442.103 4.831 30 1 IJEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4cccc(Br)c4)[C@@H]3C[C@H]12 103202926 VSVPFDFCUZHXRD-JYGDGKKESA-N 433.342 4.919 30 1 IJEF O=CC(C=O)c1ccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1[N+](=O)[O-] 587262016 MEDUXTJMXXKMOE-UHFFFAOYSA-N 445.275 4.657 30 1 IJEF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)C=Cc1cc(Br)ccc12 587538919 CLFXOPZOQUAHJB-NFBKMPQASA-N 449.256 4.608 30 1 IJEF COc1cc2c(cc1OC)C(=O)[C@H](C[C@H]1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2 1857634346 HMFPNGCVUHYYTQ-YADHBBJMSA-N 431.532 4.958 30 1 IJEF N#C[C@@H](c1ccccc1[N+](=O)[O-])c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73257600 VKCRTFYYUWMANJ-IBGZPJMESA-N 430.851 4.662 30 1 IJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(Br)c1 104027234 CZCKMERMPMYMSR-QFGIDJEJSA-N 426.266 4.736 30 1 IJEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 255286700 ZCLQYYLSPFQSHW-QWXYHAAESA-N 432.645 4.798 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 257622246 XLHFBXMTUNORSV-FSPGNHQJSA-N 430.629 4.685 30 1 IJEF endogenous,in-man Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1 299823247 DHWCPRYGVJZAOH-ZMOGYAJESA-N 448.508 4.748 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncc([N+](=O)[O-])c(Cl)c2c1 587886673 ORUAFMHJIYZYRW-UHFFFAOYSA-N 448.693 4.814 30 1 IJEF CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587893306 YZROUCNICMQLKQ-UHFFFAOYSA-N 428.237 4.925 30 1 IJEF Cc1cc(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)n[nH]1 45317240 DQNNKYUGWZZTBC-HTAPYJJXSA-N 449.986 4.965 30 1 IJEF CCCCCCCC(=O)c1ncc(CCCCCCS(=O)(=O)CCCN(C)C)o1 73224942 QXAWOLJAPVNMEB-UHFFFAOYSA-N 428.639 4.687 30 1 IJEF C=C1CC[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)[C@H](OC)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C 238747937 OZEROECWNOAONO-JVCBBWMDSA-N 442.552 4.703 30 1 IJEF C#CCOc1c(Cl)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Br 587414912 YOYACOFFXKYLJF-BFUOFWGJSA-N 433.685 4.612 30 1 IJEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CCN(c4ccccc4)CC3)cc1)C2 1772657223 IFPARRBNOVWNHQ-CJLVFECKSA-N 440.543 4.853 30 1 IJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](Sc1ccccc1)C1=CCOC1=O 1857772431 MHWNNYKAYXMRFG-YTUIUPOLSA-N 442.621 4.763 30 1 IJEF C[C@H]([C@@H]1C[C@](C)(C(C)(C)O)O1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 2356610554 PICAJQQOEBUQNI-TUJQWFPWSA-N 442.640 4.836 30 1 IJEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@H](C(=O)SCC)[C@@H]1C#Cc1ccccc1 169715293 QXPZELRTKFJHKP-VXKWHMMOSA-N 431.557 4.999 30 1 IJEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 255278223 WWJJKDQPDURSCE-IHEPTZRRSA-N 444.656 4.820 30 1 IJEF CC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587892352 GGAXSWQAISVBDI-UHFFFAOYSA-N 443.252 4.681 30 1 IJEF N#CC(Cc1ccc(F)c2ccccc12)(Cc1ccc(F)c2ccccc12)C(=O)NCCN 1857585341 XEUSLQYKXVFZCH-UHFFFAOYSA-N 443.497 4.641 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@@]12O[C@@H]2C3=O 2356410558 OEDKYCMBXKTOPW-FLDRADCSSA-N 442.640 4.980 30 1 IJEF Cn1c(O)c(C(=O)C=CC[C@H](Nc2cccc(N)c2)c2ccccc2)c(=O)c2ccccc21 2356809797 ATDCHHKCGSHDAC-QFIPXVFZSA-N 439.515 4.809 30 1 IJEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@H](O)[C@@](C)(O)CO 33820696 KUIHAHXZFFZCMZ-HSQZFZGGSA-N 432.645 4.677 30 1 IJEF CCCCOC1=C(C)C(=O)C(C)=C(/C=C(\CCCCCc2cccnc2)C(=O)O)C1=O 43335222 KFOLGYCWAUMOPP-HMMYKYKNSA-N 425.525 4.755 30 1 IJEF CC(C)C[C@H](NC(=O)O[C@H](c1ccccc1)c1cccc(C(F)(F)F)c1)C(=O)NCC#N 82065198 OGUCPUAKEKAUPP-VQTJNVASSA-N 447.457 4.575 30 1 IJEF CC(=O)S[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21 118922751 ZPVMZOPEIQIRIH-FUWFGZSWSA-N 440.605 4.564 30 1 IJEF COc1ccc(-c2nc3ccccn3c2/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 169328450 CIDZKWOVODJXSE-OUKQBFOZSA-N 444.487 4.932 30 1 IJEF NC1=N[C@](CF)(c2cc(C#Cc3ccc4cc[nH]c4c3)ccc2F)C[C@@H](C(F)(F)F)O1 223551311 HSSVTQGBCVFIKQ-PZJWPPBQSA-N 433.380 4.538 30 1 IJEF Cc1cc(C=O)c(C)n1-c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879573 VDRQIABEOOZSAQ-UHFFFAOYSA-N 439.342 4.924 30 1 IJEF C[C@@H](CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)CC(=O)O 587884823 QKHOUMYAQMOTQX-INIZCTEOSA-N 432.347 4.747 30 1 IJEF C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@@]5(C)C4=CC(=O)[C@@]3(C)[C@H]1[C@@H]2C 618005870 YLZUMNXGXFXZNQ-LZVDWVQOSA-N 428.613 4.893 30 1 IJEF C#CCNC(=O)c1ccc2c(c1)C(=O)C1=C2Nc2ccccc2S[C@@H]1c1cccc(O)c1 1857613307 IEFHFIQFVQSZDI-RUZDIDTESA-N 438.508 4.622 30 1 IJEF CCCCCCCCCCCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3 1857644373 PGXWNRJZBFQJBN-UHFFFAOYSA-N 426.605 4.792 30 1 IJEF O=C(/C(=N\Nc1ccc(Br)cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1 71333149 IVMKFVZQGSPMEU-YDZHTSKRSA-N 433.611 4.885 30 1 IJEF Cc1cn(-c2c(-c3cc(-c4ccccc4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 169327763 VTSDYRZQNUIYLB-UHFFFAOYSA-N 431.503 4.858 30 1 IJEF C/C1=C/[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3C[C@@H](O)[C@@H](C)C[C@H](OC(=O)c3ccccc3)C1=O)C2(C)C 169355230 NSBCJLAQWOWSBG-XHWOSVNXSA-N 440.580 4.728 30 1 IJEF CCCCCCCCCC[C@H]1C(=O)O[C@@H]1CCCCS(=O)(=O)CCC[N+](C)(C)C 201552558 UXFNXGCVDSOCHH-FGZHOGPDSA-N 432.691 4.740 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ccc(C(=O)O)o2)cc1 587885774 DIZFCQGBAJOYAY-UHFFFAOYSA-N 444.270 4.787 30 1 IJEF CCOCCOC(=O)[C@H]1C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 138282770 CCCOBHPOSIIAGP-ORYQWCPZSA-N 443.590 4.964 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)Oc3cc(OCC#N)ccc32)N1 587730578 FXYUEMBCUTVLCM-WHEQGISXSA-N 445.332 4.829 30 1 IJEF COc1ccc(-c2ccncc2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879390 CJYNKUSDSUDGGC-UHFFFAOYSA-N 425.315 4.774 30 1 IJEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)[C@]2(C3)C[C@H](C)[C@@H](OC)[C@H](C)C2)c1 1772600490 HBTQOOAUHHGLEO-CBGRAPDISA-N 440.591 4.728 30 1 IJEF COc1ccccc1N1CCN(C(=O)N2c3ccccc3Oc3cc(C#N)ccc32)CC1 1772633005 ZGSZWZIQOQCWRU-UHFFFAOYSA-N 426.476 4.753 30 1 IJEF C#CCNC(=O)c1ccc2c(c1)C(=O)C1=C2Nc2ccccc2S[C@H]1c1cccc(O)c1 1857613308 IEFHFIQFVQSZDI-VWLOTQADSA-N 438.508 4.622 30 1 IJEF Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCC#N)CC2)cn3-c2ccc(F)cc2)n1 1554072 FVDPLVKCBNWFME-UHFFFAOYSA-N 428.515 4.658 30 1 IJEF N#CC(CCCN1CCC(O)(c2ccc(N)cc2)CC1)(c1ccccc1)c1ccccc1 27524833 ZNPBZDBNQUDMCN-UHFFFAOYSA-N 425.576 4.842 30 1 IJEF COc1ccccc1-c1ccc(CO/N=C(\C)c2ccc(CNCCC(=O)O)cc2)cc1 95588676 SIDACDQRTCKJHH-TURZUDJPSA-N 432.520 4.867 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1 587905963 OIXLYPVOWIUKDX-HXUWFJFHSA-N 443.927 4.659 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@@H]3O 2356626218 PEFVSALFOVYKAA-JUMNNDKGSA-N 444.656 4.772 30 1 IJEF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H]3O[C@H]3[C@@]21C 2356652714 NDAMRELOBOAYDB-PFXWZAPNSA-N 448.688 4.643 30 1 IJEF COc1ccc(C2=C3C(=C(c4ccccc4)C(=O)C4=C3c3ccccc3CO4)OC2=O)cc1 14885833 NCZXTIVQHPFWPK-UHFFFAOYSA-N 434.447 4.941 30 1 IJEF biogenic COc1cc2c(c3c1CC[C@](C)(CC(=O)C=C(C)C)O3)CN(CCc1ccccc1)C2=O 15203071 VSETXQQLPHMGQF-HHHXNRCGSA-N 433.548 4.903 30 1 IJEF biogenic,in-vitro N#CCCN1CCN(Cc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)c2)CC1 45366041 RUABLHPWQMXPBX-UHFFFAOYSA-N 427.577 4.990 30 1 IJEF COc1cc(OC)c(-c2coc3cc(OCc4ccc(C#N)cc4)ccc3c2=O)cc1OC 299838716 NMNUBHUIGGMXJL-UHFFFAOYSA-N 443.455 4.936 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)(Cc2cccc(Br)c2)N1 587678757 LOBNJWIMHFLJCC-ZMZPIMSZSA-N 441.138 4.522 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](O)c2cccc(F)c2)cc1 587895076 BPYZZWYOGFIXQK-XMMPIXPASA-N 442.317 4.925 30 1 IJEF COc1cc(-c2cc(-c3cn(C)c4ccc(F)cc34)nc(N)c2C#N)cc(OC)c1OC 72176600 HLUUQPMHIROKOB-UHFFFAOYSA-N 432.455 4.526 30 1 IJEF CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cc(C#N)c(F)cc5[nH]4)c3c2)c1C 72177157 VMXVIAYHZITKSF-UHFFFAOYSA-N 425.471 4.597 30 1 IJEF COc1ccc2c3c(c(=O)oc2c1)[C@@H]1O[C@](c2ccsc2)(Cc2cc(C#N)ccc21)O3 102849366 QHOODHSSBMESQM-ZJSXRUAMSA-N 429.453 4.642 30 1 IJEF COc1ccc(/C=N/n2cnc3c(c2=N)[C@@H](c2ccccc2)C2=C(CCCC2)N3)cc1OC 103191787 KWBWMLRSUAXDAF-SRYVUYAVSA-N 441.535 4.647 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 139579239 XLHFBXMTUNORSV-XLVIIDFLSA-N 430.629 4.685 30 1 IJEF CCCCO[C@@H]1CC([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)=NO1 195356672 UXMTYWXLQZWVAM-PSZAAYNMSA-N 443.584 4.830 30 1 IJEF C=C[C@@H]1C[N@@+]2(CC(=O)c3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 253655821 LUTQRSGQMUCMGK-DZEHIIBISA-N 443.567 4.571 30 1 IJEF CN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3cc(C#N)c(=O)oc3c2)cc1 473130817 LQPLHRDIPDNPJV-UHFFFAOYSA-N 435.483 4.747 30 1 IJEF O=C(NCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1cccc(C(F)(F)F)c1 587110790 BYXLCGQSFHWCOR-UHFFFAOYSA-N 438.278 4.561 30 1 IJEF N#CC[C@]1(c2ccc(N3CCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599072 ZDEUCWMFLRHVNZ-JYFHCDHNSA-N 426.472 4.763 30 1 IJEF CCCO[C@H](COC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885355 ZQWYSAQVMIEGJE-JOCHJYFZSA-N 434.363 4.818 30 1 IJEF C[C@H](N)c1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cs1 587897691 PMCQXYYPNFAUGP-AWEZNQCLSA-N 444.387 4.847 30 1 IJEF C=C(C)COCCNc1ccc([C@@]2(C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962731981 VNBGIUVALYEQID-FYYLOGMGSA-N 432.486 4.600 30 1 IJEF C=C1[C@H]2C[C@H](OC(C)=O)C(C)=CC[C@H](OC(C)=O)[C@H](C)[C@@H]3CC[C@@](C)([C@H](OC(C)=O)C2)[C@@H]13 2356397941 KMKCGFJCBRVWDE-VYQFKNMPSA-N 446.584 4.766 30 1 IJEF CSc1ccc(/C=C(/C(=O)NCCCCCC(=O)NO)c2ccccc2Cl)cc1 59260272 KDMAIKWJAWTIIF-XDJHFCHBSA-N 432.973 4.785 30 1 IJEF Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C(C)(C)N(OC(=O)N(C)C)C2=O)c(C)c1 103181931 MRUWYAFTCSNTAQ-UHFFFAOYSA-N 430.545 4.536 30 1 IJEF O=C(O)[C@@H]1CC(=O)N(CC23CC4CC(CC(C4)C2)C3)/C(=N/c2ccc(Cl)cc2)S1 473082226 GLSLQFUJAMYDQX-BGTMSRDWSA-N 432.973 4.963 30 1 IJEF C#CCNC(=O)Nc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587340794 VYZLUYLSENXKJN-BVAGGSTKSA-N 444.462 4.560 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)C[C@@H](O)C(=O)C(C)(C)O 2356374993 LYVJVKJTSXESPC-MWFCBZBJSA-N 430.629 4.884 30 1 IJEF C[C@H](CO)CCC(=O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356452903 HOQRRDCNLLTOEP-DIRQJUJTSA-N 430.629 4.719 30 1 IJEF COC1=CC(=O)/C(=C2/C(c3csc(C)n3)=C(C(F)(F)F)NN2c2ccccc2)C=C1 104019120 BMHLTOPRFWTUAK-CYVLTUHYSA-N 431.439 4.673 30 3 IJEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)OC(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O 3965806 QAAUJSSTZLAWRI-HMWVSTDBSA-N 444.612 4.794 30 1 IJEF O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(N2CCc3nc(CS)ncc3C2)c1 169710095 SWJQKCNOGNQFKM-UHFFFAOYSA-N 444.482 4.740 30 1 IJEF Nc1ccc(SC(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891818 GLUZSXHFLSXPCH-UHFFFAOYSA-N 433.282 4.898 30 1 IJEF O=C(/C=C/c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1nc2ccccc2[nH]1 1857760181 POHZDBXZHLZRIV-MDWZMJQESA-N 437.908 4.913 30 1 IJEF C=C1[C@H]2CC[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=C(C)[C@@H]23)CC[C@@H](C)CC[C@H]1OC(C)=O 2356615389 CVZYEJSLQCOUNP-WGEDTZHBSA-N 446.584 4.910 30 1 IJEF CC1=C[C@@H](C(=O)c2c(O)c(-c3ccc(O)cc3)c[nH]c2=O)[C@H]([C@@H]2O[C@H]2C)[C@H]2C[C@@H](C)CC[C@H]12 96910172 ZUUIQUTVEUCWFZ-KBBXHOITSA-N 449.547 4.668 30 1 IJEF CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CCN2C=CCC=C2)c(OC)c1 100054987 ACLSKWDHORDEQR-HSZRJFAPSA-N 444.616 4.925 30 1 IJEF NC(=S)NN=C1[C@H]2CCC[C@@H]1[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 169298315 MDOYNWIJNLRWJA-FCGDIQPGSA-N 433.408 4.985 30 1 IJEF CN(Cc1nc2c3ccccc3c3ccccc3c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928596 FGJSYJPDCFSSMC-UHFFFAOYSA-N 426.501 4.562 30 1 IJEF C#CCN(Cc1nc2cncc(Cl)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587191241 SCCZQPGNUPCBJY-UHFFFAOYSA-N 442.906 4.996 30 1 IJEF C[C@H](NC(=O)C(C)(C)C#N)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772646811 IRKUHOULNMOWSI-UQBPGWFLSA-N 447.579 4.860 30 1 IJEF Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1[C@@H]2[C@H](C)[C@]23O[C@H]2C[C@@H](C)CN13 2356346829 ZSZIYSIYMPMVLO-QJTJSGJMSA-N 425.613 4.502 30 1 IJEF COC(=O)[C@@H]1C(=O)C(C)=C2O[C@]3(C[C@]2(C)[C@@H]1C)[C@H](C)CC[C@@H]1C(C)(C)OC(=O)CC[C@]13C 2356733924 GUSKPTPZRRTGAQ-UJDIGWBDSA-N 446.584 4.602 30 1 IJEF CC(C)[C@H]1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/C#N)Nc1cccc2occc12 40919163 SFZVHHKYWQIXCD-OAQYLSRUSA-N 448.502 4.695 30 1 IJEF O/N=C(/c1ccnc(Oc2cccc3c2CCCC3)c1)N1CCN(c2ccccc2)CC1 72182502 MDCWXXBAYJKWNJ-SGEDCAFJSA-N 428.536 4.711 30 1 IJEF C[C@H](C(=O)CC[C@@H](C)CO)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 96900658 HOQRRDCNLLTOEP-BCMFFYOASA-N 430.629 4.719 30 1 IJEF C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@H]1C=O 238770655 HPGVQRPNSXRCOC-DKUDZQAISA-N 428.525 4.804 30 1 IJEF C=CCc1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586950497 XWZTTYUGHNDHKF-UHFFFAOYSA-N 447.516 4.530 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(OC(F)F)cc2)N1 587722708 ZKDHLCZUBVHOLN-JEOXALJRSA-N 425.248 4.881 30 1 IJEF Cc1c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1-c1ccc(C#N)cc1 587764120 OEHPPNNBSYALQS-DMZKTXOQSA-N 439.332 4.752 30 1 IJEF CC[C@H](C)[C@@H]1C(=O)C(=C(O)[C@@H]2[C@H]3[C@@H](C=C(C)[C@@H]2[C@]2(C)O[C@@H]2C)CCC[C@H]3C)C(=O)N1C 2356537013 HQUZDIJDDVGVJA-BXJWVUQSSA-N 429.601 4.676 30 1 IJEF Cc1cc2c(c3c1C(=O)C(=Cc1ccco1)O3)CN(C[C@H]1CCCN3CCCC[C@H]13)CO2 2356835588 KTDDRKXHYSUAPM-WIYYLYMNSA-N 434.536 4.621 30 1 IJEF CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Br 36178272 SQBXAXYMXPCNON-UHFFFAOYSA-N 436.327 4.846 30 1 IJEF N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2[C@H]2C=CC=CO2)cc1Cl 62224770 DQHHUEYMKOMMQD-XKCSPQBFSA-N 431.879 4.534 30 1 IJEF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCC#N 4214516 YJWUOQJTLIPUSE-RBUKOAKNSA-N 436.350 4.501 30 1 IJEF CC(=O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12 45348090 KVRIBOSTAKRUTC-UHFFFAOYSA-N 425.444 4.895 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(C)cc1 104114240 KZMDFRPYKHOFEJ-HIGZOWMMSA-N 437.536 4.934 30 1 IJEF O=C[C@@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324408 YTOTWEJDNAFIMI-UNMCSNQZSA-N 441.252 4.747 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccccc2OC(F)F)N1 587712401 ABIDSQBCKROTTO-NSPYISDASA-N 425.248 4.881 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc(OC(F)F)c2)N1 587713462 CZDLOFHYKSEMLO-WYRIXSBYSA-N 425.248 4.881 30 1 IJEF C=CCN(C[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21)C(=O)OCc1ccccc1 587738802 CZZJNTTZRYOXKK-HNAYVOBHSA-N 447.348 4.988 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(N3CCCC3)cc2)N1 587765937 LFDRQORKXCFKSG-NYHFZMIOSA-N 428.349 4.880 30 1 IJEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(CO)[C@@]3(O)CC[C@@]21C)C(C)C 2356312739 IXRQKODUBYDRKP-MQBMOCAISA-N 448.688 4.693 30 1 IJEF C=C(CCC=C(C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O)[C@H](C)O 2356610334 YBGLCEKFZBMXSA-KRWDZBQOSA-N 426.509 4.501 30 1 IJEF C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356710998 CRCTVUFFBCIURJ-GGOHUDNISA-N 432.645 4.798 30 1 IJEF C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O 40380014 PFTQIVMILQKDQN-PEBXRYMYSA-N 442.508 4.501 30 1 IJEF biogenic,in-vitro C=CCOc1c(Br)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587411910 GFKMVANWXBYZGV-VLIAUNLRSA-N 431.282 4.520 30 1 IJEF CCCCNc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880362 XSYAKOMIKMUQIJ-UHFFFAOYSA-N 434.323 4.824 30 1 IJEF COC(=O)c1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2s1 587899180 VQICHAKFNWMPIF-UHFFFAOYSA-N 432.328 4.705 30 1 IJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](Sc1cccs1)C1=CCOC1=O 1857764187 QMFOYKBDXPBTET-HREYXILYSA-N 448.650 4.824 30 1 IJEF C[C@@H]1CCC(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@]46CC[C@]3(C)[C@H]12 2356588141 JTYFNPPXDSFFCZ-SRGHZAFOSA-N 426.597 4.693 30 1 IJEF CCN(CC)S(=O)(=O)c1ccc(Cl)c([C@H](C)Nc2sc3c(c2C#N)CCC3)c1 13588570 YGHIZOURQQVFII-ZDUSSCGKSA-N 438.018 4.965 30 1 IJEF CO/N=C(\CCc1nc(-c2ccccc2)oc1C)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 29546256 NIFBZPVNWAVFFO-FCIOZCPLSA-N 449.532 4.527 30 1 IJEF CC(C)[C@]1(C(=O)NCCc2ccc(Cl)cc2)OC(O)=C([C@H](C)c2ccccc2)C1=O 100869997 GXUJLMNKFCZNDT-GYCJOSAFSA-N 427.928 4.566 30 1 IJEF O=C1C2=C(C(=O)[C@@H]1c1ccccc1)[C@@H](c1cccc(Cl)c1)c1cc3c(cc1N2)OCO3 101691656 GTZQYMLZXVEOOP-SFTDATJTSA-N 429.859 4.816 30 1 IJEF CC(C)[C@H](C)[C@H]1O[C@H]1[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C 255226380 LJBWFFAXMMVBPM-BBYVUPPCSA-N 446.672 4.708 30 1 IJEF Cc1cc(C#Cc2nc3cc(Br)c(Br)cc3[nH]2)ccc1[N+](=O)[O-] 587262808 YBYBQSLEVLGCJE-UHFFFAOYSA-N 435.075 4.704 30 1 IJEF O=C[C@]1(c2cccc(Br)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324311 QFCVNPRZLHAFMK-RBBKRZOGSA-N 441.252 4.747 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]31)O2 587405681 YFOCXAGLCCYBOC-JOCRSUCKSA-N 449.591 4.784 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1OCc1ccccc1 587880454 MLYSXTYIEANTLE-UHFFFAOYSA-N 425.315 4.678 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cnc2c(I)cc(Cl)cn12 587917100 AUOAMEQSJKNSRI-UHFFFAOYSA-N 443.071 4.654 30 1 IJEF CC(C)COc1ccc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1C#N 587924372 VACYANOCHJYTDZ-UHFFFAOYSA-N 427.551 4.755 30 1 IJEF C[C@]1(c2ccc(OC(F)(F)F)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697139 FGXTVFIUZUJFEF-NVXWUHKLSA-N 437.311 4.606 30 1 IJEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CC[C@H](O)C(C)(C)O)C[C@H](O)C[C@@H]1O 2356345618 WFZKUWGUJVKMHC-ARVVIJNNSA-N 432.645 4.676 30 1 IJEF C=C1CCCC(C)(C)[C@@H]2CC[C@](C)([C@H](COC(C)=O)[C@H](COC(C)=O)CC(=O)OC)[C@@H]12 2356603224 CLRUDHGMBZRSJT-QYMYTIESSA-N 436.589 4.707 30 1 IJEF CCOC(=O)[C@H]1C(=O)C=C(c2ccc(Br)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 299835650 MGKGSLVPSRSOEA-UYAOXDASSA-N 444.281 4.677 30 1 IJEF N#Cc1cc(Br)c2[nH]c(Cn3c(-c4cscn4)nc4ccccc43)nc2c1 587029756 UCSNKCXMNDHCHS-UHFFFAOYSA-N 435.310 4.719 30 1 IJEF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(Br)c1OCC#N 587497017 BKWQIZCOVNGLHB-LJQANCHMSA-N 442.309 4.945 30 1 IJEF C=C(C)CN1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1 1772623624 KOXOJJKEOCSXOJ-ATIYNZHBSA-N 431.580 4.956 30 1 IJEF CC(C)C[C@H](NC(=O)c1cc(-c2ccsc2)cc(-c2ccsc2)c1)C(=O)NCC#N 82065267 WKWHDAKJNVDHBI-NRFANRHFSA-N 437.590 4.928 30 1 IJEF Cc1cc([C@H](O)C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892272 FBGWLLNRPCDKIE-IBGZPJMESA-N 430.253 4.608 30 1 IJEF CC(C)Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587892952 HVTNUHDDNSKNSZ-UHFFFAOYSA-N 438.286 4.571 30 1 IJEF CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C(CN(C)C)=C\C1 1772609095 ZPSOGXKTMSIYFW-CKBLYEMUSA-N 443.628 4.941 30 1 IJEF CCC(=O)O[C@H]1[C@@H]2C=C(C)CCC(=O)C(C)(C)CC=C(C)C(=O)[C@@]2(OC(C)=O)C[C@H]1C 2356458878 VUROMCHRNZYUIJ-NDZNVJBZSA-N 432.557 4.507 30 1 IJEF C=C[C@H](O)c1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C 13494054 OPWIFDZZFLDQTK-HNNXBMFYSA-N 429.307 4.993 30 1 IJEF CCCCCCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2c([N+](=O)[O-])cccc21 38152092 IPWRGCDBWMXTAL-UHFFFAOYSA-N 446.507 4.921 30 1 IJEF O=C(Nc1ccc(F)c(F)c1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68574678 DTLIKORJJUGXSM-QMMMGPOBSA-N 441.143 4.938 30 1 IJEF biogenic COc1cc(NCc2ccncc2)c(/C(N)=N/c2ccccc2C(F)(F)F)cc1OC 84623686 FTTHSRCBOKSWJM-UHFFFAOYSA-N 430.430 4.767 30 1 IJEF N#CC[C@@]1(c2ccc(I)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587509170 YHBOCANEDWYHOR-NRFANRHFSA-N 443.284 4.944 30 1 IJEF C=C1CCCC(C)(C)[C@@H]2CC[C@](C)([C@H](COC(C)=O)[C@@H](COC(C)=O)CC(=O)OC)[C@H]12 2356603225 CLRUDHGMBZRSJT-ZMQQLZQCSA-N 436.589 4.707 30 1 IJEF COC(=O)[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28352599 JMFORMOQFWFPLY-ZYFYDLNSSA-N 446.551 4.547 30 1 IJEF Cc1cc2c(c(/C=N/c3ccc([N+](=O)[O-])cc3)c1)O[C@@]1(C=C2)Oc2ccccc2C(=O)N1C 31895874 VCQGNIHNDGBKKY-OTUOEDBFSA-N 441.443 4.878 30 1 IJEF COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4cc(F)cc(F)c4)nn3)c2)ccc1O 71335169 IIXCNQZXMIBWPS-FNORWQNLSA-N 433.414 4.823 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(C(=O)O)c(Cl)c1 587880565 RJKNJNGCTSABKL-UHFFFAOYSA-N 431.102 4.709 30 1 IJEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 257521915 QISGCNZPAGFKFT-REMZYBCOSA-N 442.552 4.959 30 1 IJEF endogenous,in-man C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Br)o2)N1 587681928 LOKPDIUKIMVBOJ-JDNHERCYSA-N 428.099 4.635 30 1 IJEF C#CCOc1c(CC=C)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587794770 PRALPJBBBXYQTH-RCDICMHDSA-N 444.344 4.961 30 1 IJEF CC(=O)c1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882689 JUXKDKVBBWPCIH-UHFFFAOYSA-N 439.136 4.669 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Br)c(Cl)c1 587889091 FVNNYTUIBZDSSF-UHFFFAOYSA-N 432.532 4.515 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Oc2cccc(O)c2)s1 587898172 DNYXQDBMMOVGJO-UHFFFAOYSA-N 433.316 4.658 30 1 IJEF 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@]12C=O)C(C)C 2356498230 NARNEIUJGBMDIR-CDHQOXFGSA-N 446.672 4.755 30 1 IJEF COC(=O)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C 2356853493 RGRQNEBYOCTLBK-RFMXSPEASA-N 440.580 4.817 30 1 IJEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)CCC(c2ccccc2)c2ccccc2)CC1 13833216 OGYVBYBGMVAIEE-MHZLTWQESA-N 438.575 4.711 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CO)[C@@H]1O 58528939 WHBBADNSHRCBQJ-XYPGALTFSA-N 446.672 4.923 30 1 IJEF N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cc(C(F)(F)F)ccc2-n2cccc23)cc1 205508813 IFZNYDPKBDZQOV-UHFFFAOYSA-N 436.437 4.925 30 1 IJEF N#Cc1nc(Cl)cc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c12 587022365 XMSDOBGETVVJJY-UHFFFAOYSA-N 429.896 5.412 30 1 IJEF COC(=O)c1ccc(C(C)(C)C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878378 AFNJUXGRXBKRIN-UHFFFAOYSA-N 432.347 4.788 30 1 IJEF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 1772574044 YCGJHEYNIUANFF-RMKNXTFCSA-N 438.439 4.893 30 1 IJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O[C@@H]3C[C@H](OC(=O)C(C)=CC)C(C)(C)[C@H](CC(=O)O)[C@]23C)O1 2356592625 DSQIXMCOGZFQDZ-WKANFCAFSA-N 434.573 4.878 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccc(C(F)(F)F)cc1)=C\CC[C@@]1(C)O[C@@H]21 1772610452 VJCNGVCENMSOTN-ICYKCNJTSA-N 436.426 4.618 30 1 IJEF O=C(Nc1cccc(C(=O)c2ccc3c(/C=N/n4cccc4)n[nH]c3c2)c1)c1ccccc1 590398 RARPTZXQXCPSPS-WPWMEQJKSA-N 433.471 4.730 30 1 IJEF C=CCN(C[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)C(=O)OCc1ccccc1 587741107 LRLWBQJKLZKPAC-VFNWGFHPSA-N 447.348 4.988 30 1 IJEF CCN(CC)S(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(C(F)(F)F)c1 587913941 PHCXOZMKHXRQGS-UHFFFAOYSA-N 445.890 4.798 30 1 IJEF Cc1cc([C@]2(CC#N)NCCc3nc4ccccn4c32)c(C)n1Cc1ccccc1Cl 962998255 UBJRHNFHIRSSGZ-VWLOTQADSA-N 429.955 4.757 30 1 IJEF COC1=C(O)C(=O)/C(=C(\O)[C@@H]2CC=C(CCC=C(C)C)C[C@H]2c2ccccc2)C(=O)C1=O 1857634160 XRHXTEBYWMFWMS-HZRZVHCCSA-N 436.504 4.802 30 1 IJEF N#CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC(F)(F)F)cc1)CCCC3 28948889 IAUPZMTXQHYLJK-UHFFFAOYSA-N 437.468 4.840 30 1 IJEF N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4cc(-c5c(F)cc(F)cc5F)ccc41)[C@@H]32 45368505 DBYACBAMYXLLQD-YMPZKCBVSA-N 425.406 4.524 30 1 IJEF Cn1c(=O)n(-c2ccc(C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21 169354036 YAJSVGQZYCCKRP-UHFFFAOYSA-N 427.467 4.964 30 1 IJEF CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc(-c2ccccc2)c1C#N 299839404 RGWHRJVENAGRJB-UHFFFAOYSA-N 426.492 4.769 30 1 IJEF CCCCNc1cc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587878096 NKASBANJSBPNAL-UHFFFAOYSA-N 434.367 4.507 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(Br)cc1F 587891991 JNAUARYYBUQGPC-UHFFFAOYSA-N 433.079 4.745 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cncc(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1C 587908412 USKZFZWYROYTIE-HNNXBMFYSA-N 428.916 4.548 30 1 IJEF CCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H]1N[C@@H](CC)Cc2c1[nH]c1ccccc21 962942666 FZOZWKVJWQACMA-UUOWRZLLSA-N 446.400 4.880 30 1 IJEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C 2356507651 ZLUFZWBQPPVUMF-PDEGMXNTSA-N 430.585 4.828 30 1 IJEF COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccc(F)cc2)=CC(=O)C[C@H]1C 73315034 NTAZCCWXWQYSGM-SPSFWMDKSA-N 446.858 4.520 30 1 IJEF CCOC(=O)C[C@]1(c2cccc(C#N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339157 RNHMVWYVTKPCBJ-AOYPEHQESA-N 445.446 4.611 30 1 IJEF CC=C(C)C(=O)O[C@@H]1C[C@@H]2O[C@]23Cc2occ(C)c2[C@H](OC(=O)C(C)=CC)[C@]3(C)[C@H]1C 2356378123 XCQYIXISDRZOBS-OCOJVYFNSA-N 428.525 4.756 30 1 IJEF C=C(C[C@@H](O)[C@@]1(C)O[C@@]12[C@H](O)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 2356413857 BIENNSRLKGVARP-QNUXBNARSA-N 444.656 4.772 30 1 IJEF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)c1ccc(-c2ccccc2)cc1 29243929 LZXLVSWNKGNKNT-ISKFKSNPSA-N 444.556 4.660 30 1 IJEF CC[C@H](C)NC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc(C#N)cc1 82158889 IWZBMKCDRYSIRF-INIZCTEOSA-N 433.943 4.852 30 1 IJEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351182 YZBUEHDHLFZQHZ-DHLKQENFSA-N 432.451 4.847 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)c2ccc(Br)cc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c1ccc(C(F)(F)F)cc1)=C\CC[C@@]1(C)O[C@H]21 222157500 VJCNGVCENMSOTN-BCBDQGGDSA-N 436.426 4.618 30 1 IJEF Oc1nncc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c12 586979204 SPDKMRGIQWLOQF-UHFFFAOYSA-N 443.692 4.587 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(N3CCCC3)cc2)N1 587765938 LFDRQORKXCFKSG-OYHNWAKOSA-N 428.349 4.880 30 1 IJEF C[C@@H](NCC(F)F)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587892333 QFXJQSFLSBOMGP-CYBMUJFWSA-N 443.296 4.759 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(SC[C@H]2CCCN2)cc1 587897286 VXQDDVJORBIRPC-LJQANCHMSA-N 433.404 4.548 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@](C)(O)C[C@@H](O)[C@H](O)C(C)C 2356590399 MRYORDBNMGSEIJ-KXDDDHNXSA-N 432.645 4.676 30 1 IJEF C[C@@H](CC[C@@H](C)[C@@H]1[C@H](O)C[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)(C)O 2356823930 GQEOTKBKSSXCLY-FWEWFPFWSA-N 446.672 4.899 30 1 IJEF CCOC(=O)c1sc(N(Cc2nc(-c3cccc(C)c3)oc2C)C(C)=O)c(C#N)c1C 20386058 SIOZORKSUSLRCE-UHFFFAOYSA-N 437.521 4.930 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccccc1F 82231042 HWHMWNFAIBSALP-YXVMOUGDSA-N 441.499 4.765 30 1 IJEF COc1ccc(NC(=O)CC#N)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1 96937398 ONZWYLROLFHDPV-UHFFFAOYSA-N 432.871 4.883 30 1 IJEF O=C[C@@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324406 YTOTWEJDNAFIMI-IRLDBZIGSA-N 441.252 4.747 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1C(=O)C(F)(F)F 587893098 UDYCDURRZYGDDK-UHFFFAOYSA-N 432.200 4.588 30 1 IJEF C[C@@]1(c2ccc(OC(F)(F)F)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697141 FGXTVFIUZUJFEF-WBVHZDCISA-N 437.311 4.606 30 1 IJEF N#CC[C@@]1(c2cc3ccccc3s2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962723533 ZAZSZIDFPWJELC-OXJNMPFZSA-N 434.414 4.815 30 1 IJEF CO[C@]1(C(C)C)C=C2C(=O)C[C@]3(C)[C@](C)(COC(=O)CCC(=O)O)CCC[C@]3(C)[C@H]2CC1 2356580203 NASOHMFLGZORKU-XUIHIORSSA-N 448.600 4.948 30 1 IJEF CC(C)(Oc1ccccc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27752558 CZDKCNXUHKTAES-LJSSFFLSSA-N 436.508 4.652 30 1 IJEF CCCCc1ccc(-c2cn([C@H]3COC4=C(Cl)C(=O)C(=O)c5cccc3c54)nn2)cc1 96934581 LNZYKDXGDQVOPE-IBGZPJMESA-N 433.895 4.580 30 1 IJEF C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cccc(Cl)c2O)(c2ccccc2)CC1 261193257 ZYIYWVIHJSRUJO-OWWJJEGGSA-N 442.943 4.568 30 1 IJEF N#CC[C@]1(c2ccc(I)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587509173 YHBOCANEDWYHOR-OAQYLSRUSA-N 443.284 4.944 30 1 IJEF CC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2cccs2)ncc1Cl 1772626259 FNIIGQYOHRRCDH-UFFVCSGVSA-N 435.962 4.563 30 1 IJEF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCC#N 4152798 WFUSUBKGQJPMBQ-AZGAKELHSA-N 439.515 4.874 30 1 IJEF COc1cc(-c2cc(-c3cn(C)c4cc(F)ccc34)nc(N)c2C#N)cc(OC)c1OC 72176595 HAHXTWBTLZOBRA-UHFFFAOYSA-N 432.455 4.526 30 1 IJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1coc2ccc([N+](=O)[O-])cc2c1=O 963192466 JNAMOSQIFXHAOU-ILBGXUMGSA-N 437.455 4.914 30 1 IJEF COc1cc2c(cc1OC)C(=O)[C@@H](C[C@@H]1C=CN(Cc3ccccc3C)C=C1C(C)=O)C2 1772583919 UXXRHYNFNMKJKO-UGKGYDQZSA-N 431.532 4.876 30 1 IJEF CC[S@@](=N)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)ccc3OC)cs2)cc1 1857636900 CCKOWIOXPGGQGW-SSEXGKCCSA-N 439.562 4.902 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@]3(O)C(=O)[C@@]4(C)CC[C@@H](O)C[C@]45O[C@H]5[C@H]3CC[C@]12C 2356481056 BHDMCKRBTNLIGX-YFVITTKSSA-N 444.656 4.916 30 1 IJEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)O)cc2)c(Cl)c1Cl 40936215 ILHPIBAYXZDITJ-UHFFFAOYSA-N 436.291 4.787 30 1 IJEF CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)OC1)[C@H]2c1cc(C(F)(F)F)cc(Cl)c1F 43121580 IXSUXQCNPMAOAA-AWEZNQCLSA-N 429.797 4.639 30 1 IJEF COCCOCC[N+]1(C)[C@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 101505020 WXFHYLPDYNKHIU-ANBAAHHLSA-N 433.616 4.937 30 1 IJEF Cc1ncsc1Cn1ccc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O 103265920 OIQDJZHXHKYRGI-UHFFFAOYSA-N 425.819 4.998 30 1 IJEF C#CCNC(=O)c1ccccc1[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587511302 JVOOGBOHLDCBNQ-GDLZYMKVSA-N 435.523 4.837 30 1 IJEF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCCCC#N 587728660 AOQHHKNOFGXTMB-YEJXKQKISA-N 433.321 4.903 30 1 IJEF Cc1cc([C@@]2(CC#N)NCCc3nc4ccccn4c32)c(C)n1Cc1ccccc1Cl 962998253 UBJRHNFHIRSSGZ-RUZDIDTESA-N 429.955 4.757 30 1 IJEF O/N=C(/c1ccnc(Oc2ccc(F)c(Cl)c2)c1)N1CCN(c2ccc(F)cc2)CC1 72180952 DCYHSLORKQXVCZ-QYQHSDTDSA-N 444.869 4.764 30 1 IJEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](NCC(=O)OC(C)(C)C)C[C@]12C 96286223 KSKUOVWHZUFSQK-OPCRWSCESA-N 443.628 4.633 30 1 IJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2 104070714 PCKWJJWDXATDLU-ONZPZFSWSA-N 448.313 4.795 30 1 IJEF Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(C#N)cc4)nc3c2)c(C(F)F)n1 299864724 RZPFTYFRPGYKNJ-UHFFFAOYSA-N 439.447 4.915 30 1 IJEF C[C@H]1CC(C)(C)OB(c2ccc([C@]3(C)c4ccsc4CCN3Cc3cccn3C)cc2)O1 962372720 JLSMZBAMMRDZQO-AFMDSPMNSA-N 448.441 4.708 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@]3(O)C(=O)[C@]4(C)CC[C@@H](O)C[C@]45O[C@H]5[C@H]3CC[C@]12C 2356481053 BHDMCKRBTNLIGX-ALUPDPJESA-N 444.656 4.916 30 1 IJEF CCCCCCCCNC(=O)O[C@H]1C=C[C@@]23CCN(C)Cc4ccc(OC)c(c42)O[C@H]3C1 43411908 PEYTZFQXZOBUFQ-YBXDKENTSA-N 442.600 4.945 30 1 IJEF Cc1cc(OCCCn2ccnc2)ccc1-c1csc(/N=C(\N)NCc2ccccc2)n1 45302187 WOKSPKPOCLSHCB-UHFFFAOYSA-N 446.580 4.520 30 1 IJEF COc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1OCCCCCCC(=O)NO 45366816 VPPDBLLRRNCUSU-KRWDZBQOSA-N 438.528 4.646 30 1 IJEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 238735587 QISGCNZPAGFKFT-YMIBRCGYSA-N 442.552 4.959 30 1 IJEF CCCCCCCCc1c(CC(=O)N[C@H]2CCCCC2=O)[nH]c2c(C(=O)O)cccc12 587638782 VKZIDGUURXXOAC-FQEVSTJZSA-N 426.557 4.940 30 1 IJEF Cc1c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1-c1ccc(C#N)cc1 587763784 MLCPYPAVDPPPCQ-DMZKTXOQSA-N 439.332 4.752 30 1 IJEF CC(=O)n1cc(O)c2c(Cl)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587879592 VTCNJBBJSWFJLG-UHFFFAOYSA-N 449.721 4.678 30 1 IJEF CC/C(=N/O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1 84672529 QOBVYIXLGUUPOY-PKAZHMFMSA-N 436.541 4.932 30 1 IJEF COc1ccc(/C=N/Nc2nnc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n2)cc1 96935212 IIDDCFLKYQGCSV-WGOQTCKBSA-N 441.491 4.677 30 1 IJEF CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CN)COP(=O)(O)O 136660504 PCWJRPGQHNDFDW-GDCKJWNLSA-N 434.558 4.577 30 1 IJEF C[C@H](NC(=O)N1CCc2cccnc2[C@H]1c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F 142822528 BFQHDZVFGYDEMD-MGPLVRAMSA-N 435.343 4.847 30 1 IJEF CCCCNc1cc(OCC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587878261 USYAJUILSRTYNE-UHFFFAOYSA-N 448.394 4.897 30 1 IJEF COc1cc2c(cc1OC)[C@](CC#N)(c1cccc(C(F)(F)F)c1[N+](=O)[O-])N(C)[C@@H](C)C2 962643512 XIRIDEBGYUAJAX-ZSEKCTLFSA-N 449.429 4.664 30 1 IJEF COc1ccc(/C=C2\CN(C(C)C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)c(Cl)c1 1772640437 BBGLLQYVIUSJEW-LQGKIZFRSA-N 425.960 4.824 30 1 IJEF C=C1CO[C@]2(OCC)C=C3C=C[C@H](OC(=O)C=CC=C[C@H](C)CC)[C@H](C)[C@]3(C)C[C@]12O 2356671148 PETGWKRQLLLVIQ-SPSZCXSPSA-N 428.569 4.649 30 1 IJEF N#C[C@@H](c1cccnc1)N1CCC(OC(=O)CC(c2ccccc2)c2ccccc2)CC1 13729090 ZUVYEEBHLSZRGZ-SANMLTNESA-N 425.532 4.876 30 1 IJEF CC[C@@](C)(O)C#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1 13806687 PPWQAOVOMPHJDZ-OAQYLSRUSA-N 432.355 4.839 30 1 IJEF C=C1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118937226 VCEIEQKXIVAQBX-UZQFJVCYSA-N 430.629 4.685 30 1 IJEF endogenous,in-man C#CCOc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1 587564336 PZQJNQYXVKWLTK-UHFFFAOYSA-N 437.908 4.696 30 1 IJEF Cc1cc(C)n(Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587884072 FBFNNLAZLZMZQU-UHFFFAOYSA-N 426.347 4.565 30 1 IJEF COc1cc(C)c(OC)n1-c1c(Br)cc(Br)c(Cl)c1C#N 587936954 ZIRKDYWYHCGIQL-UHFFFAOYSA-N 434.515 4.853 30 1 IJEF Cc1c2c(n(CCc3ccc(Cl)cc3)c1C)N[C@@H](c1ccccc1)[C@@H](C#N)S2(=O)=O 1653566 IFOAYRQIXAMJIB-RTWAWAEBSA-N 439.968 4.834 30 1 IJEF COc1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(OC)cc3)c(O)cc2O)cc1 8844394 QUCBLZKLQXSLJV-FNCQTZNRSA-N 430.456 4.907 30 1 IJEF CO/N=C(/c1ccc([N+](=O)[O-])cc1)c1ccccc1COc1ccc(C(F)(F)F)cn1 103274818 DGGMTICNKRUBQH-QOMWVZHYSA-N 431.370 4.986 30 1 IJEF C=C1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 118937150 NTVAFGGHUHTGEK-QVEGSGEXSA-N 428.613 4.893 30 1 IJEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(F)cccc1Br 587893563 XTCADMJENRUBSB-UHFFFAOYSA-N 429.116 4.800 30 1 IJEF N#CCN1C=C[C@]2(NC3(CC3)Cc3ccc(Br)cc32)c2cc(Cl)ccc21 961326812 SBEBWOWVGWAXQZ-OAQYLSRUSA-N 426.745 4.882 30 1 IJEF CCCCCCC[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)N(C(=O)OC(C)(C)C)C1=O 1857585133 BMBVGBHFTFKAHL-SFHVURJKSA-N 438.590 4.655 30 1 IJEF C=C1[C@H]2CC[C@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=C(C)[C@@H]23)CC[C@@H](C)CC[C@H]1OC(C)=O 2356615387 CVZYEJSLQCOUNP-GXQVSQGUSA-N 446.584 4.910 30 1 IJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@H]4CCCC[C@@H]24)[C@]13C(=O)O 253738398 REZIHIZGGBNRQM-POOAPPEISA-N 425.569 4.856 30 1 IJEF Nc1nc(-c2ccc(Br)cc2)cn1/N=C/c1cc2ccccc2nc1Cl 299838274 UGRVWDKUGHGWAE-AUEPDCJTSA-N 426.705 4.979 30 1 IJEF COC1=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)C1=O 299848520 JSXREPOGPQNLPV-UQIKSLRPSA-N 436.548 4.982 30 1 IJEF CCOc1cc2c(cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl)O[C@H](C)C2 587877231 ZFRLFZQFGMXXGV-OAHLLOKOSA-N 432.347 4.620 30 1 IJEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CC(=O)CC(C)(C)O)C[C@@H](O)C[C@H]1O 2356430225 QBJVXMITWJPQNF-GMGBREGNSA-N 430.629 4.884 30 1 IJEF CC(C)CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(N(C)C)cc1 45231402 UHFROJZOXXEOCG-UHFFFAOYSA-N 436.541 4.988 30 1 IJEF CCCN1CCN(/C(=N\c2cccc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1 100800862 XBHQEKCYPMBRCT-PNHLSOANSA-N 441.019 4.928 30 1 IJEF C/C=C(/C)C(=O)OC/C=C(/C)C(=O)O[C@@H]1CCC2=C(O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 238740502 NEUVKYMYEKJIEW-TXAXDGFCSA-N 430.541 4.911 30 1 IJEF C=C1[C@H](OC(C)=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@@H]3OC(C)=O 238779519 XLCPMQOZTHJVDQ-NVCRTNROSA-N 446.584 4.602 30 1 IJEF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1C(F)(F)C(F)(F)C(F)(F)C(F)F 587545701 HEDIZEBUCNCGHD-BXUZGUMPSA-N 442.258 4.893 30 1 IJEF CSc1ncc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891873 QUZWYMSIYWYQRI-UHFFFAOYSA-N 433.282 4.840 30 1 IJEF C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@H](OC(C)=O)C3=C(C)CC[C@@H]([C@@H](OC(C)=O)[C@@H]12)C3(C)C 2356306853 SWONFRKOCZLVGR-NHPMKFOWSA-N 446.584 4.910 30 1 IJEF C=C[C@]1(C)CC[C@H]2[C@@]3(C)[C@@H](C[C@H](OC(=O)C(C)=CC)C(C)(C)[C@H]3CC(=O)O)O[C@]2(C)O1 2356592622 DSQIXMCOGZFQDZ-CFQJXACJSA-N 434.573 4.878 30 1 IJEF CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)c(C)c1 104009579 IUFWRXLZRPESES-HOGKFDNTSA-N 432.451 4.554 30 3 IJEF 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)cc1 28566825 WYHMFNLSIFTWFM-SNSGAYMUSA-N 438.520 4.744 30 1 IJEF Brc1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)cc1 169311985 HJTUIXZQPRWENC-ZVBGSRNCSA-N 425.315 4.599 30 1 IJEF N#C[C@H](c1cccc(C(F)(F)F)c1)[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962695068 CANFQEJCOSPWME-PVAVHDDUSA-N 446.322 4.811 30 1 IJEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(Cl)nc(N)nc1N1CCCC1 963185267 FCDUOLHTBJRQRR-UNMCSNQZSA-N 444.970 4.525 30 1 IJEF COc1cc([C@@H]2c3c(O)c(C)cc4c3C3=C(C(=O)C(C)(C)C3=CC4=O)[C@@H]2C)cc(OC)c1O 2356566670 PANIJURACLKYNN-CWTRNNRKSA-N 446.499 4.690 30 1 IJEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1CC[C@@H](C)CCOC(C)=O 2356677332 PHPMYGWKQZJPMD-OOPMPXJHSA-N 436.589 4.849 30 1 IJEF COCCCN(/C(S)=N\c1cccc(C)c1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 4337152 UCUCENOOWJWKFX-FQEVSTJZSA-N 441.597 4.652 30 1 IJEF COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2O)cc1F 45351368 FTXOKDWLKYWUBG-WOJGMQOQSA-N 438.451 4.989 30 1 IJEF O=C(OCc1ccc(F)cc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68574665 BVYJTJGVALGXLC-VIFPVBQESA-N 438.164 4.904 30 1 IJEF biogenic Cc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCCC(C)(C)O)cc2cc(C#N)ccc21 71296431 XFHQUBLMPHMGJZ-UHFFFAOYSA-N 443.469 4.779 30 1 IJEF CC[C@H]1C=C[C@H](C2=C[CH+]N=C2)[C@@H]([C@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 85624656 GWBFHOZOTORMQU-SEBHOYJNSA-O 438.544 4.615 30 1 IJEF biogenic,in-vitro C[C@@H]1[C@@H](Nc2ncc(C(=O)N3CCCC3)c(-c3ccc(C#N)cc3)n2)C[C@H]2C[C@H]1C2(C)C 105184739 SDORNCWBLWWTHG-MQYXYMALSA-N 429.568 4.734 30 1 IJEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]43)[C@H]1C[C@H]1O[C@H](c3ccco3)O[C@]12C(=O)CF 253637376 VJKRBRUNEOHPBS-XYOVOBBRSA-N 428.500 4.723 30 1 IJEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)C2 299806416 JRKCKOYEMVTKCR-OGAOHHHESA-N 426.564 4.777 30 1 IJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC#N)nc2-c2ccccc2)N1 587763048 HOXUITBSNFKHNN-FPTDNZKUSA-N 439.332 4.989 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])ccc1C(F)(F)F 587892682 KWDZPWMCHNOMDS-UHFFFAOYSA-N 431.197 4.631 30 1 IJEF COc1ccc(CN(Cc2ccccc2[N+](=O)[O-])C(=O)/C=C/c2ccc(C#N)cc2)cc1 1911572584 UJDTXTGILRKEBQ-NTCAYCPXSA-N 427.460 4.717 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)C(=O)C(C)(C)O 2356374994 LYVJVKJTSXESPC-RZGLNPLSSA-N 430.629 4.884 30 1 IJEF NC(=O)CCCC[C@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1 6579542 PIWYTNVDRKDXMT-XMMPIXPASA-N 425.550 4.620 30 1 IJEF N#Cc1cccc(S(=O)(=O)c2sc3[nH]c(=O)ccc3c2-c2ccc(Cl)cc2)c1 60245247 LGUUZAVWWGRLHH-UHFFFAOYSA-N 426.906 4.614 30 1 IJEF COc1ccc(C(=O)c2c3n(c(=N)c4c(Cl)c(C#N)c(Cl)c(Cl)c24)CCO3)cc1 102827689 KYVFUNPFAQBDKE-UHFFFAOYSA-N 448.693 4.585 30 1 IJEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2 299807946 FGNNTMOHGQLEJO-HTENBUITSA-N 445.582 4.876 30 1 IJEF CC(C)C[C@@H](O)C(=O)[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356394588 DJBWBBBSKNHXBK-NUCDFIQBSA-N 430.629 4.718 30 1 IJEF C=C(C)[C@@H]1C[C@@H]2CC[C@]3(C)[C@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@]3(O)[C@]23O[C@H]3[C@H]1O 2356694178 WZVVIQCDVXFOSY-AUFUKGDMSA-N 433.592 4.634 30 1 IJEF CC(C)S(=O)(=O)Nc1ccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)cc1 13589551 NYTBAROPCYKGAA-UHFFFAOYSA-N 433.643 4.710 30 1 IJEF CCN(CC)C(=O)Cc1c(-c2ccc(C#CCCCCF)cc2)nn2c(C)cc(C)nc12 103240835 GNEVGARODWCRMR-UHFFFAOYSA-N 434.559 4.915 30 1 IJEF COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H]2CS[C@@H](CS1)N2Cc1ccccc1 1857535265 BUZRAHHXFZNOHD-MSOLQXFVSA-N 445.993 4.640 30 1 IJEF CC(C)[C@H](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 2356600359 IWGWPVDUFIKVSN-PNYYFESGSA-N 446.672 4.755 30 1 IJEF COc1ccc2c3c(c(=O)oc2c1)[C@H]1O[C@](c2ccsc2)(Cc2cc(C#N)ccc21)O3 36379230 QHOODHSSBMESQM-XUZZJYLKSA-N 429.453 4.642 30 1 IJEF 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C[C@]12C=CC(=O)C=C1NC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)CC[C@@H]12 137107712 MSFRWPLRCGZNMZ-QOFLHBTFSA-N 448.651 4.762 30 1 IJEF C[C@H](c1cccc2ccccc12)[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 253700325 VTSXTPMKHFFGTJ-CFJRQAHESA-N 446.572 4.783 30 1 IJEF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cccc(C#N)c2[nH]1 587217894 FFGABRUELOKGJS-LJQANCHMSA-N 434.496 4.524 30 1 IJEF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCCCC#N 587570510 JCGXIYVGBJYUCJ-WIOPSUGQSA-N 431.444 4.786 30 1 IJEF CCOC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)cnc2nc1C(F)(F)F 587915075 RNROAJXHFUKRMC-UHFFFAOYSA-N 434.801 4.887 30 1 IJEF Cc1ccc(F)c(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1 1772620843 HHVKLIFMKSTWJU-UHFFFAOYSA-N 445.520 4.667 30 1 IJEF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356589976 ZMFBQPNWMBSJHU-TVBRUFHASA-N 428.613 4.893 30 1 IJEF CC(C)CN1C=C2C(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1 13817113 QHZVYYIJUYENDL-DEOSSOPVSA-N 425.550 4.515 30 3 IJEF C[P@@](=O)(Oc1ccccc1)N1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccncc2)C1 66252608 BYBHYLUUVYYCMR-YGBWJGGQSA-N 431.432 4.730 30 1 IJEF CC1=C2[C@H]3OC(=O)[C@@]4(CC(c5cc(Cl)ccc5Cl)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906652 DVFSLOJTXTUQRM-GFZAGDHASA-N 432.303 4.654 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(C)cc1 104114246 KZMDFRPYKHOFEJ-QMYQDLAXSA-N 437.536 4.934 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118937225 VCEIEQKXIVAQBX-QPULNZMMSA-N 430.629 4.685 30 1 IJEF endogenous,in-man CC(=O)S[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@@H]3[C@H](CC[C@]4(C)[C@@H]3[C@@H]3C[C@@H]3[C@@]43CCC(=O)O3)[C@]21C 299809692 MQRXDHATTXLHCB-FDUDCQPZSA-N 440.605 4.564 30 1 IJEF COC[C@@H](OC(C)C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884114 FYOODQAAMMIHIR-JOCHJYFZSA-N 434.363 4.816 30 1 IJEF COCCSCCC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1 653744934 FTZMBBCIZZSTQV-MUPYBJATSA-N 449.616 4.951 30 1 IJEF C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@@H]1O[C@@H]1[C@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]21C 2356832267 JUGDFKRNCFZTTL-MCLUPSSQSA-N 436.548 4.736 30 1 IJEF CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)N/C1=N\Cc1cccc(C(F)(F)F)c1 66114601 JZHWLILSOBXDOP-HXUWFJFHSA-N 431.458 4.675 30 1 IJEF CO/N=C(\c1ccccc1/C=N/O[C@H](C)c1cccc(C(F)(F)F)c1)c1nccn1C 103194333 FGODETMFEHELKH-JBHYNXGPSA-N 430.430 4.949 30 1 IJEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c1 587230042 FSOULDVSGZYLAL-UHFFFAOYSA-N 431.503 4.940 30 1 IJEF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587264021 QHZUGNOISCGVEZ-JTQLQIEISA-N 448.357 4.713 30 1 IJEF O[C@]1(C(F)(F)F)CS/C(=N\c2ccc(C(F)(F)F)cc2)N1CCc1ccccn1 653876680 QRRJRWKUMPRWKF-FFGRAEKCSA-N 435.393 4.630 30 1 IJEF C[C@@H]([C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O)[C@H](O)C[C@]1(C)OC1(C)C 2356446890 RPCWUNDQUXNHLA-CWKIINNOSA-N 442.640 4.836 30 1 IJEF C=C(C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356683906 GGUKDEVDQIQJKX-RZQDLBRKSA-N 444.656 4.675 30 1 IJEF C=CCN1CCN(/C(=N\c2cccc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1 29473997 MRFKVGHVIGJPBL-PNHLSOANSA-N 439.003 4.704 30 1 IJEF C/C(=N\N(C)C)[C@@H](CN1CCCCC1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 38807345 HDETYUCEXZKION-MTACOALQSA-N 447.579 4.670 30 1 IJEF CCCC#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223687867 ODIRPSYDBZMIEK-NRFANRHFSA-N 427.577 4.887 30 1 IJEF CC(C)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@@H]3CC[C@]12C 257592882 WDGGOKUICSKRHH-YNIUKCLHSA-N 446.672 4.852 30 1 IJEF endogenous,in-man N#Cc1cc(F)ccc1-c1nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2[nH]1 587159332 YUQZQEAOHCKDMD-UHFFFAOYSA-N 426.860 4.695 30 1 IJEF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C(F)(F)C(F)(F)C(F)(F)C(F)F 587545704 HEDIZEBUCNCGHD-SMDDNHRTSA-N 442.258 4.893 30 1 IJEF N#C[C@H](c1ccc(Br)cc1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546500 OEMZLGOROAMBHQ-ZWDAVXSWSA-N 436.261 4.792 30 1 IJEF N#CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587892354 GGSYGFRRTULTPP-UHFFFAOYSA-N 425.237 4.789 30 1 IJEF CCOC(=O)CCC(=O)CCC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905490 WZGIFUYKHXIVCT-UHFFFAOYSA-N 426.896 4.624 30 1 IJEF COc1ccc2c(c1OC)[C@]1(C(=C(SC)SC)C(=O)c3ccccc31)N(C)[C@H](C)C2 962636639 SREXQRMWVNGCGW-JBEBIEQOSA-N 441.618 4.958 30 1 IJEF N#Cc1ccc(CNc2c(-c3ccc4nccn4c3)nc3ccc(Br)cn23)cc1 1857570102 XIWJWQGAEQETMU-UHFFFAOYSA-N 443.308 4.895 30 1 IJEF C=C1CCCC(C)(C)[C@@H]2CC[C@](C)([C@H](COC(C)=O)[C@H](COC(C)=O)CC(=O)OC)[C@H]12 2356603223 CLRUDHGMBZRSJT-OCYHMHMVSA-N 436.589 4.707 30 1 IJEF C=C(CC[C@@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356628322 OWQHCRABNNQOPE-HCYFPFMPSA-N 448.688 4.549 30 1 IJEF COc1nc(CC=C(C)CC=CC(C)=C[C@H](C)[C@H](O)[C@@]2(C)O[C@H]2C)c(C)c(O)c1OC 2356632461 CEBWOMXCEYSUQN-KYWFTBKWSA-N 431.573 4.669 30 1 IJEF COc1cccc(-c2nc3ccc(/N=C(\O)c4cccc(OC(F)(F)F)c4)cn3n2)c1 82079406 BWZBOXANXLNOQT-UHFFFAOYSA-N 428.370 4.940 30 1 IJEF COc1ccc([C@H](C)NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 95584256 GZWODPLSQNZXFQ-GHTZIAJQSA-N 443.551 4.503 30 1 IJEF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587091979 QCFBWVRHAKLNTL-UHFFFAOYSA-N 441.234 4.906 30 1 IJEF N#CC[C@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540796 RDHYBUFRDJTQLX-DENIHFKCSA-N 436.261 4.925 30 1 IJEF N#Cc1nc2nc(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)[nH]c2nc1C#N 587783528 BYTOCHPWXIKSHP-UHFFFAOYSA-N 442.482 4.933 30 1 IJEF C[C@H]1SC(=N/N=C/c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)NC1=O 1857594205 HFZSDYJSNCCYOU-OHBSIKEHSA-N 427.327 4.539 30 1 IJEF CC(C)(Cc1cc2ccccc2s1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1 28564720 HCLQARMRCPEALF-DNQXCXABSA-N 433.621 4.709 30 1 IJEF in-vitro CC(C)CN(C)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(C#N)cc1 82159782 CWTMABOZWNHLHF-UHFFFAOYSA-N 431.515 4.537 30 1 IJEF CC[C@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C3C[C@H](C)OC=C3C(=O)[C@]2(C)OC1=O 102155922 ZEAIQOGZNMITAD-OXOLKYERSA-N 436.504 4.526 30 1 IJEF CC(C)=CC(=O)OCC[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 195367036 SZDYTFWLESPKAK-DHCPNIRISA-N 428.569 4.811 30 1 IJEF N#CC[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538485 AVVSUCZRFDCIKB-UGKGYDQZSA-N 436.261 4.925 30 1 IJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c(Br)c1N 587876291 BXEOBHUPAXYULE-UHFFFAOYSA-N 440.168 4.665 30 1 IJEF Cc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c2c1C[C@@H](C)O2 587886776 QALHRWYNUZAWBT-CQSZACIVSA-N 439.342 4.884 30 1 IJEF COc1cc2sc(S)nc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587898850 NPODCWNNWIEYNJ-UHFFFAOYSA-N 437.373 4.611 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1C 587907839 HCRDAFUJXIPBBW-UHFFFAOYSA-N 441.959 4.509 30 1 IJEF O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc2ccccc2n1 1857549241 WLUVKQZLAGBYHK-LHLOQNFPSA-N 425.275 4.999 30 1 IJEF COc1cc2c(cc1OC)C(=O)[C@@H](C[C@H]1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2 1857634344 HMFPNGCVUHYYTQ-FGZHOGPDSA-N 431.532 4.958 30 1 IJEF N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@H]4CCN(Cc5ccccc5)C4)ccc3c2)cc1 584629293 CVQAKOUMWAKOKU-QHCPKHFHSA-N 448.526 4.903 30 1 IJEF N#Cc1c(CN2CCCC2)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n2ccccc12 587518474 IYESFBTVYGVEOG-RUZDIDTESA-N 425.532 4.992 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccnc2c1ccn2S(=O)(=O)c1ccc(C)cc1 587919386 MTBOMNJOWIMWOX-UHFFFAOYSA-N 436.920 4.644 30 1 IJEF CC(C)[C@@H](C)CC[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 2356376013 LHCJUGVREBOUPD-HCAYKVCGSA-N 446.672 4.755 30 1 IJEF C=CC(=C)CC[C@]1(C)[C@H](C)CC[C@]23[C@H](OC(C)=O)O[C@H](OC(=O)CCC)[C@@H]2C[C@H](O)C[C@H]13 2356696248 PPMBXKDPXYHOGH-RCSWYSFJSA-N 448.600 4.907 30 1 IJEF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(C=O)CC[C@H]1C 2356827892 IQJAFKZSGBEOOJ-WFAUAPPHSA-N 437.632 4.977 30 1 IJEF N#Cc1ccc(NC(=O)[C@@](O)(CSc2ccccc2)C(F)(F)F)cc1C(F)(F)F 28022112 QQLBKZJYXZXGPB-INIZCTEOSA-N 434.361 4.601 30 1 IJEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C#N)c1csc2ccccc12 82065041 PJFJKVDCLHUABP-SFTDATJTSA-N 435.549 4.923 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O)C[C@@H](O)C[C@@H]1O 100939652 NHRGJVVEKNHIIE-KWJCNBFNSA-N 432.645 4.676 30 1 IJEF in-vitro CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(N)C(CC)=N2)C2(CCC(OC)CC2)C3)c1 169708704 CGJQMXWLLKPNOI-IOQAHRNWSA-N 426.564 4.626 30 1 IJEF N#CC[C@]1(c2cc3ccccc3s2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962723536 ZAZSZIDFPWJELC-UZLBHIALSA-N 434.414 4.815 30 1 IJEF O=C1/C(=C/c2cc(OCc3cccnc3)c(O)cc2Br)Sc2ncccc21 1857542339 KLYXEGOSBCZUJM-LSCVHKIXSA-N 441.306 4.853 30 1 IJEF O=[N+]([O-])c1ccc(-c2ccc(/C=N/n3c(S)nnc3-c3ccc(Cl)cc3)o2)cc1 17198283 ABBCHJOXFDNERT-SRZZPIQSSA-N 425.857 4.938 30 1 IJEF Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@@H](C(C)C)C1 40935004 XWHYSVNUMRPMMH-OAQYLSRUSA-N 438.963 4.772 30 1 IJEF Cc1ccc(Cl)cc1/N=C1\C=C(NS(=O)(=O)c2cccs2)c2ccccc2C1=O 59890107 QJMNVKFKIADDKH-FCDQGJHFSA-N 442.949 4.998 30 1 IJEF COc1ccccc1[C@@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 113720433 MLRLUDWLRDYPCT-OAQYLSRUSA-N 432.476 4.865 30 1 IJEF CC(C)[C@H](C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@@]21C 119384329 WDGGOKUICSKRHH-MPSNZVJASA-N 446.672 4.852 30 1 IJEF endogenous,in-man CCCCCCOC[C@@]12C[C@H]3[C@@H](CC[C@]3(C)O)[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O 169371638 UWSYLWGIHYVGML-UGNWIZFTSA-N 432.601 4.623 30 1 IJEF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@@H]3CC[C@]12C 257592881 WDGGOKUICSKRHH-WPLYPNCRSA-N 446.672 4.852 30 1 IJEF endogenous,in-man N#CC1(c2cc(C[C@H](O)C(F)(F)F)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1 299839249 RAIJTSUBFFIRAA-AWEZNQCLSA-N 440.347 4.665 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCC2CCOCC2)cc1 587885989 HTIIXZNZBYPGTL-UHFFFAOYSA-N 432.347 4.509 30 1 IJEF CCCn1c(C)nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21 587896646 VUIYGKIFSXHNIQ-UHFFFAOYSA-N 432.326 4.911 30 1 IJEF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1cc(B2OC(C)(C)C(C)(C)O2)ccc1[N+](=O)[O-] 963226189 GWFCHNOYRVMNBJ-UZUQRXQVSA-N 436.361 4.640 30 1 IJEF COc1cc(OC)c(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(O)c1Br 103224040 ASVICWXRTHKKLO-GQCTYLIASA-N 442.649 4.630 30 1 IJEF CCCCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)nc2cccc3c2c1CC3 587212098 CASFVQSTDDIDJV-QHCPKHFHSA-N 436.596 4.991 30 1 IJEF C[N@+]1(CC2CCC2)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772632047 XLZAJWPMOAQERC-AREMUKBSSA-O 433.985 4.650 30 1 IJEF C=C1[C@H]2CC[C@]3(O)[C@]4(C)CCC[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C(C)=CC 2356477514 YTLOZRSCDVGDQP-TXRCGMDISA-N 430.585 4.731 30 1 IJEF COc1cc2c(cc1OCCc1ncsc1C)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 28954494 DCZDMUYLWCHOIX-UHFFFAOYSA-N 428.517 4.915 30 1 IJEF COc1ccc([C@H](CNC(=O)/C=C/c2ccccc2)C(=O)/C=C/c2ccccc2)cc1OC 40892254 AMILGQDSXRGLMA-YDSPNMOESA-N 441.527 4.900 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 119208393 XLHFBXMTUNORSV-DEBGSDINSA-N 430.629 4.685 30 1 IJEF in-man CC1(C)Cc2c(C#N)c(SCCc3ccccc3)nc(N3CCSCC3)c2CO1 219503387 BXWOJBDZRMQZSF-UHFFFAOYSA-N 425.623 4.693 30 1 IJEF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCCCn1ccnc1/C=N/O)CC2 299829366 TYWLBYVNCQWORN-SSGMYWTASA-N 448.567 4.526 30 1 IJEF Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@@H]3c3ccc(C#N)cn3)nc(Cl)c2C)s1 653784872 LGAGQDRHVWGBON-CVEARBPZSA-N 440.960 4.573 30 1 IJEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O)C[C@H](O)C[C@H]1O 2356343371 NHRGJVVEKNHIIE-SQEUQIOMSA-N 432.645 4.676 30 1 IJEF CC[C@@H]1C#CC[C@H](Cc2ccc(O)c(OC3CCCC3)c2)[C@H](OC(C)=O)C[C@@H](O)CC1 2356564036 RRHHSSQZDAWQTM-XBZNOJLSSA-N 428.569 4.769 30 1 IJEF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CC[C@]2(C=O)C(C)=CCC[C@@H]21 2356827891 IQJAFKZSGBEOOJ-JJOHKHTFSA-N 437.632 4.977 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CCC(=O)C(C)(C)O)CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O 40423405 JKRFMOIIMQLASH-RFTHJHCXSA-N 440.624 4.948 30 1 IJEF Cc1ccc(Oc2ncccc2/C(=N/O)N2CCN(c3ccccc3)CC2)c2c1CCC2 72101588 TZHBSSPGNGFLBF-FVDSYPCUSA-N 428.536 4.629 30 1 IJEF CN(C)CC/N=C(\O)c1cccc(-c2ccc3ncc(-c4ccc(F)c(Cl)c4)n3n2)c1 82082673 LTLZWBCHYCZYEL-UHFFFAOYSA-N 437.906 4.722 30 1 IJEF N#Cc1nc(Cl)cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c12 587025831 ILRCZXVHXWOOIU-COXVUDFISA-N 425.945 4.619 30 1 IJEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N1CCCCC1 587880177 GEELGYNLCFYQAQ-UHFFFAOYSA-N 426.347 4.566 30 1 IJEF CN(c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1)C1CCCCC1 587887182 DGIWZBMKRQQWQR-UHFFFAOYSA-N 430.379 4.868 30 1 IJEF N#Cc1cccc([C@@]2(Cc3ccccc3Br)NCCc3c(C(=O)O)cccc32)c1 963121145 JDXFOBFNPBOVBO-XMMPIXPASA-N 447.332 4.651 30 1 IJEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)Cc1cccc(C#N)c1 963841387 MYQLWUGNTAJHQC-RLWLMLJZSA-N 434.536 4.961 30 1 IJEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3c[nH]c4ccccc34)CC1)CC2 1857616558 ZPDIDXBVIYZNGE-UILWBTOOSA-N 426.564 4.777 30 1 IJEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)[C@H](OC(=O)C(C)=CC)CC[C@@]4(C)[C@@]2(O)CC[C@H]1C3 2356586088 LDFDWCNPYDSSSW-BYJSKQONSA-N 430.585 4.731 30 1 IJEF CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@H]([C@H](C)C=O)C(=O)C=C12 26473615 HQTRGVTXQWSLRW-KUMKLTBKSA-N 432.557 4.522 30 1 IJEF COC1(c2cc(F)cc(Sc3ccc4c(c3)OCC/C4=N\OCC#N)c2)CCOCC1 28760340 YQZLNTKEPTZYAR-YYADALCUSA-N 442.512 4.656 30 1 IJEF C[C@@](C#N)(COc1ccccc1C(F)(F)F)NC(=O)c1ccc(OC(F)(F)F)cc1 29044585 IAUBRDAMLNUACO-QGZVFWFLSA-N 432.320 4.695 30 1 IJEF CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@@H]2[C@H]4O 119256447 KAQBBVJKPGNKRN-CTCYZPQCSA-N 444.656 4.868 30 1 IJEF in-man O=Cc1ccc(COc2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587879221 MNJFHGPIVUQONP-UHFFFAOYSA-N 442.298 4.688 30 1 IJEF Cc1c(F)cccc1[C@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962703810 MVBGICJMBOQCMU-WBVHZDCISA-N 439.302 4.697 30 1 IJEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356721397 CSEIKYIGVBFUKD-GYRYPGEFSA-N 448.688 4.691 30 1 IJEF CCCCc1nc(-n2cccc2)c(C#N)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832351 DJNJEDWZHSSVAJ-UHFFFAOYSA-N 448.534 4.783 30 1 IJEF O/N=C(/c1ccnc(Oc2cccc3c2CCCC3)c1)N1CCN(c2ccc(F)cc2)CC1 72101511 LBEYUYWDORVUSE-WCTVFOPTSA-N 446.526 4.850 30 1 IJEF C[C@H]1/C=C\C=C/C=C\C=C/C=C\C(=O)C2=C(O)C(=O)C[C@@]2(C)/C=C\C=C/C=C\C(=O)NC1 100303841 OEUMTMCKMRMTAV-SQLVOEFZSA-N 431.532 4.562 30 1 IJEF in-vitro N#Cc1cccnc1NCc1cccc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1 587230466 KTSOUOOTUSTFOC-UHFFFAOYSA-N 429.793 4.522 30 1 IJEF Cc1ccc(Cl)c(OC2CCN(c3ncc(C#N)cc3NC(=O)c3ccccn3)CC2)c1 1857560126 VCUFRWMDPLYPHD-UHFFFAOYSA-N 447.926 4.610 30 1 IJEF CCN1[C@H]2CC[C@@H]1/C(=C\c1ccc(OC)c(OC)c1)C(=O)/C2=C/c1ccc(OC)c(OC)c1 1857597521 UWOXCQIAKONBFZ-BNPHYSGUSA-N 449.547 4.624 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1cc3cc(Cl)ccc3[nH]1)=CCC[C@@]1(C)O[C@H]21 1857632305 JKROFEPRZWSJPJ-CTLLREPQSA-N 441.911 4.734 30 1 IJEF O=C(CCCCC[C@H](OCc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccccc1)NO 28956692 CBIANVGXIGULEA-IBGZPJMESA-N 438.446 4.685 30 1 IJEF COC(=O)[C@H]1C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 38199171 SWCIDKFNZHVGSD-SFTDATJTSA-N 441.439 4.600 30 1 IJEF COc1ccc([C@@H](C)NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 95582888 GZWODPLSQNZXFQ-NQIIRXRSSA-N 443.551 4.503 30 1 IJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)C#CCC2CCCC2)[C@]13C(=O)O 169360046 JXEWVLUMGXVMPQ-AJWVITMCSA-N 438.608 4.856 30 1 IJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(Cc2cccc(Br)c2)N1 587678755 LOBNJWIMHFLJCC-BBATYDOGSA-N 441.138 4.522 30 1 IJEF CCCCCCCn1c(CS(=O)(=O)c2ccc(NC(C)=O)cc2)nc2ccccc21 1857747419 JESHPHJNSRWVBM-UHFFFAOYSA-N 427.570 4.939 30 1 IJEF COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N/C(C)=C/C(=O)c1ccccc1 12358054 DDOICUKCJCTMSS-AOVJHHBVSA-N 429.516 4.726 30 1 IJEF O=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1)NO 13528217 CHHFJCFJKQFDSM-CCEZHUSRSA-N 425.532 4.931 30 1 IJEF CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@@H]([C@@H](C)C=O)C(=O)C=C12 26470487 HQTRGVTXQWSLRW-ZEPKPWQNSA-N 432.557 4.522 30 1 IJEF N#Cc1cc(S(=O)(=O)Nc2ncc(F)cn2)ccc1Oc1ccccc1-c1ccccc1 95583444 PFDKZSNWVDKXEA-UHFFFAOYSA-N 446.463 4.747 30 1 IJEF CC(C)CNc1nc(C#CC2CCCC2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 199083421 PNNPELOXIAYGKY-UHFFFAOYSA-N 441.579 4.898 30 1 IJEF COc1cc(CSc2nc(-c3ccccc3C(F)(F)F)c(C#N)c(=O)[nH]2)cc(OC)c1 103221618 MIPCGVAEDZZGAN-UHFFFAOYSA-N 447.438 4.637 30 1 IJEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC 103544099 SPCDJBBJWAUDRT-UNJZAIIMSA-N 429.513 4.864 30 1 IJEF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc(Cl)nc(C#N)c3[nH]1)N2 587030714 HEVXUXBMCBWDBG-CVSYOPMASA-N 430.946 4.610 30 1 IJEF C#CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)C[C@]12NCCc1nc3ccccn3c12 962989172 ZJOGZOAHILQXMF-FSMARWIQSA-N 443.591 4.569 30 1 IJEF O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4cc(Cl)ccc4Cl)ccc23)cc1 1857647463 IBYPCUUFCQIBKH-UHFFFAOYSA-N 441.274 4.908 30 1 IJEF C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@@H](O)C[C@H]3[C@@H](OC(=O)CCC)O[C@@H](OC(C)=O)[C@]23CC[C@H]1C 2356696246 PPMBXKDPXYHOGH-ICEJOIAVSA-N 448.600 4.907 30 1 IJEF COc1cc([C@H]2C3=C(CCCC3=O)N=C3C2=C(C)NN3c2cccc(C)c2)cc(OC)c1O 13121790 LNIRDDJQYPFYTA-HSZRJFAPSA-N 445.519 4.519 30 3 IJEF O=C1NC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)N1 28570129 OEVUUUYSUGCHHG-QGZVFWFLSA-N 436.327 4.588 30 1 IJEF N#Cc1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1C(F)(F)F 103255714 JTAOPKUSQFJDRB-UHFFFAOYSA-N 433.459 4.943 30 1 IJEF CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]cnc3c2)c1O 299822325 PVADOWMXYJMOMA-FBCYGCLPSA-N 439.107 4.943 30 1 IJEF Cc1cc(C(=O)NC2CCCC2)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878530 JCHURMFILBRYDF-UHFFFAOYSA-N 443.374 4.685 30 1 IJEF CC(=O)CCc1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886951 WVQCAMBYJXGMQQ-UHFFFAOYSA-N 427.331 4.707 30 1 IJEF CC1=C2C(=CO[C@@H](C)[C@H]2C)C(=O)C([C@H](C)C2=C(O)C(C)=C3C(=CO[C@H](C)[C@@H]3C)C2=O)=C1O 2356343943 WUZQRRXRWONUET-HBCZWNLISA-N 438.520 4.923 30 1 IJEF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)[C@H](O)C[C@@H](C)C(C)(C)O 2356793558 KOYUOKDHYAXWHZ-ZVJMAXNTSA-N 448.688 4.932 30 1 IJEF N#CCCN(CCCCN(CCC#N)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 5922474 USJSNNBBVYPZPT-UHFFFAOYSA-N 432.528 4.662 30 1 IJEF C#CCSc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1cc(OCCC3(C)N=N3)ccc1-2 103240810 FGZAFJAXSRBTFM-UHFFFAOYSA-N 434.565 4.606 30 1 IJEF N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccccc3Cl)c(Cl)c2)cn1 169128978 SXLKWIVAZVWXBI-UHFFFAOYSA-N 441.322 4.631 30 1 IJEF C[C@H](c1ccc2ccccc2c1)[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 253633482 HJQAHFSQODKSPR-CFJRQAHESA-N 446.572 4.783 30 1 IJEF CC(=O)S[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12 299809948 ZPVMZOPEIQIRIH-WFRYMRJOSA-N 440.605 4.564 30 1 IJEF CCCN1[C@H](c2cc(B3OC(C)(C)C(C)(C)O3)ccc2[N+](=O)[O-])c2ccccc2C[C@H]1C 963226184 GWFCHNOYRVMNBJ-HXOBKFHXSA-N 436.361 4.640 30 1 IJEF C=C(CC[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)C(C)C 2356392649 KUOJYQNHTYROAZ-WLIYAJOQSA-N 444.656 4.675 30 1 IJEF C#CCc1c(O)cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C3)cc1O 45372786 RQPZMGVXRCJPRD-RSOHHRNFSA-N 448.559 4.943 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@](C)(O)CC[C@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 223944711 IOAXFSWDXANYFR-MWPQPVTGSA-N 432.645 4.676 30 1 IJEF O=C(/C=C/c1ccccc1Br)c1c(CO)oc2cc(Br)cnc12 587272893 DAWJOCXAZRDODW-AATRIKPKSA-N 437.087 4.741 30 1 IJEF CCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 587887862 CBCOTZVPOTUSSW-UHFFFAOYSA-N 439.342 4.607 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(Br)n1 587890261 XTVRWWOPSMHUMJ-UHFFFAOYSA-N 432.532 4.515 30 1 IJEF CC(C)Oc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)cc1[N+](=O)[O-] 587894338 ZJFIHZUEJGGDIQ-UHFFFAOYSA-N 439.270 4.538 30 1 IJEF COc1ccccc1[C@@]1(c2cccc(C#N)c2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962621699 HRWBVQPMXATORO-MYUZEXMDSA-N 428.532 4.752 30 1 IJEF COc1ccc([C@]2(c3ccccc3C#N)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962769620 SPNYKLIFSYVNDN-UPVQGACJSA-N 436.433 4.504 30 1 IJEF CC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccccc2)ncc1Cl 1772597795 NWGUQCBGJVDHNE-FSJBWODESA-N 429.933 4.502 30 1 IJEF CC(C)CC[C@@H](O)[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356468027 OOTWVICJYKMZRC-GUEMMWKFSA-N 432.645 4.653 30 1 IJEF C=C1[C@H](O)[C@H]2Cc3c(c(C)c4oc5ccc(C)c(O)c5c(=O)c4c3C)O[C@@]2(C)OC1(C)C 2356585454 QTBGKLUEEXQABZ-LVARUYSCSA-N 436.504 4.570 30 1 IJEF Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc([C@H](C)O)c3o2)cc1 45340043 CSMNUDQDBKCIFQ-INIZCTEOSA-N 427.460 4.746 30 1 IJEF 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1 IJEF C=C(C[C@@H](O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356386912 ABAPYVVRZZEXPC-SNOSRJAPSA-N 446.672 4.611 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]3O[C@]34C[C@H](O)CC[C@]4(C)C(=O)[C@]12O 2356481055 BHDMCKRBTNLIGX-XKFWICCYSA-N 444.656 4.916 30 1 IJEF CC1=C[C@@H]2/C=C/C[C@H](C)CCC[C@@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 102973781 QSSICOOAJDSOCS-YKNYXAGUSA-N 447.619 4.795 30 1 IJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 103993479 FOFBOZAWBACMIP-PBEQFFAXSA-N 436.302 4.535 30 1 IJEF N#Cc1cc(Br)c2[nH]c(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nc2c1 587108872 BPXITLMVFLXRDD-UHFFFAOYSA-N 425.164 4.715 30 1 IJEF COc1ccc2[nH]cc([C@@]3(CC#N)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1 587589418 OJZAZUNATSHFPI-RCZVLFRGSA-N 426.428 4.653 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21 653870774 WZBUAPITNNWISM-FWAPJQQZSA-N 436.426 4.616 30 1 IJEF CC(=O)c1ccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 68573758 SRUDLVAOZCSQBD-JTQLQIEISA-N 447.200 4.863 30 1 IJEF biogenic N#Cc1cccc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccc(Cl)cc2)c1 299866876 PQGUERKOZSNTJQ-UHFFFAOYSA-N 425.922 4.903 30 1 IJEF COc1ccc(Cl)cc1C#Cc1c(C)c(Br)nc(Br)c1N 587911444 HOXMYSDQIJQQLP-UHFFFAOYSA-N 430.527 4.559 30 1 IJEF C=C1[C@H]2C[C@H](O)C(C)=CC[C@H](OC(=O)CC)[C@H](C)[C@@H]3CC[C@@](C)([C@H](OC(=O)CC)C2)[C@@H]13 2356580338 OWCBTQHCAJVNCT-QHKUEKRWSA-N 432.601 4.976 30 1 IJEF CO[C@@H]1C[C@@H]2C(C)=CC(=O)[C@@H](C(C)C)[C@H]2C=C(C)[C@@]2(OC(=O)C=C(C)C)C=C[C@@]1(C)O2 2356803266 WWSNMSHWGHXXDQ-XVGCMANXSA-N 428.569 4.936 30 1 IJEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccc(F)cc1)C=CC2=O 28566893 WAWPWDFYVJXULH-BUDPKVKGSA-N 426.484 4.875 30 1 IJEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(/C=N/Oc2ccc(Cl)cc2)cc1 58512719 ZRPOYDAOCCICQE-BRJLIKDPSA-N 429.810 4.993 30 1 IJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H]4CCCC[C@H]24)[C@]13C(=O)O 195113395 REZIHIZGGBNRQM-OAJYOKOFSA-N 425.569 4.856 30 1 IJEF N#Cc1ccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1 299832095 RLPINRPHYGIMFY-UHFFFAOYSA-N 449.392 4.783 30 1 IJEF [N-]=[N+]=Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1 13747114 UDKYRFDOLLWBAY-UHFFFAOYSA-N 435.557 4.570 30 1 IJEF C#CCOc1c(Cl)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587691019 BEUSGZXQCYUCJU-WLRWDXFRSA-N 438.724 4.886 30 1 IJEF CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@]21C 2356690001 IMWVEUCCUSPCTH-XTARQWLUSA-N 430.629 4.862 30 1 IJEF N#Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccccc2)c1-n1cccc1 14975648 QILUOVIHJROTFV-UHFFFAOYSA-N 436.302 4.771 30 1 IJEF CC[C@H](C)n1ncc(I)c1-c1nc2c(Cl)cc(C#N)cc2[nH]1 587181016 LJHZBEJZQJUZTJ-QMMMGPOBSA-N 425.661 4.527 30 1 IJEF N#CCc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cs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c5ccc(=O)oc5)C[C@@H]5O[C@@]54[C@H]3CC[C@@H]2C1 27618510 PYQLJWZNYPKLBI-PISVLNIJSA-N 426.553 4.829 30 1 IJEF CC(C)(C)OC(=O)N1C[C@@H](c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)C(F)(F)C1 587131876 FFDWSPCTDPLFAM-QMMMGPOBSA-N 442.335 4.582 30 1 IJEF C=C1CCC[C@@H]2[C@]1(C)CCC(=O)[C@]2(C)CC[C@@]1(C)CCn2cnc3ncnc(c32)N1OC 2356465680 DDKITJMPMKUBPS-XUVDGOIQSA-N 437.588 4.869 30 1 IJEF C/C(=N\N(C)C)[C@H](CN1CCCCC1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 38807346 HDETYUCEXZKION-IMLAMWNKSA-N 447.579 4.670 30 1 IJEF C[C@@H](Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)CN(C)C)CC(C)(C)C 72120456 YBZFKSTWHPIENP-KSEUIEODSA-N 428.621 4.758 30 1 IJEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1ccccc1Br 103202915 BUYZBVMIYIOLQK-AHTDXJNFSA-N 433.342 4.919 30 1 IJEF CC(C)CCC#C[C@H](O)[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 169330846 KBPRQNVYXNBBKV-ZRNKXSNCSA-N 426.597 4.712 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]31C)O2 587408969 RZCYKPFYKVADJK-HTMARZEWSA-N 447.575 4.992 30 1 IJEF Cc1cccc(NC(=O)[C@H](C#N)C(=O)c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)c1 957993396 APRPWGHXHONDBR-XMMPIXPASA-N 446.510 4.908 30 1 IJEF CC(=O)C[C@@]1(C(F)(F)C(F)(F)F)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962961855 WSRAQDXKRDOXAK-MRXNPFEDSA-N 445.350 4.729 30 1 IJEF C#CCn1ccc2c3ccccc3nc-2c1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1857537829 CPDUFRCJRNHKGP-ZHACJKMWSA-N 426.472 4.696 30 1 IJEF C=C(C)[C@@H]1CC[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]2[C@@]1(C)CCC(=O)O)C(=O)OC4 2356333784 VVUHSOKZRNWEQD-MSFWWKAZSA-N 428.525 4.841 30 1 IJEF COc1ccc(CNc2nnc(NCc3ccncc3)c3ccc(C#N)cc23)cc1Cl 13834381 MKILPVPPEINNIK-UHFFFAOYSA-N 430.899 4.783 30 1 IJEF Cc1cccc(C(=O)Nc2ccnc(N3CCC(N(C)Cc4ccc(C#N)cc4)CC3)c2)c1 45193199 BWVWRXARHRZKEI-UHFFFAOYSA-N 439.563 4.615 30 1 IJEF CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O)[C@]4(C)CO)[C@]3(C)CC[C@]12C 64415809 NBZHVWXCQLFQNW-ATYSFEEYSA-N 430.629 4.719 30 1 IJEF biogenic,in-vitro CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1OC 104083762 ATNZSCZKLIFPJM-ZEZKVYLTSA-N 431.554 4.808 30 1 IJEF C[C@H]([C@H](O)C[C@]1(C)OC1(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 238737737 RPCWUNDQUXNHLA-DOBNTRQBSA-N 442.640 4.836 30 1 IJEF N#Cc1cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)nc2)ccc1F 473154083 DZUHOXPOBWNNRT-UHFFFAOYSA-N 446.463 4.873 30 1 IJEF O=C(O)c1cccc(-c2ccc(C3(C(=O)Nc4ccc(C(=O)NO)cc4)CCCC3)cc2)c1 1911578043 LXUDZYCOGQLEHS-UHFFFAOYSA-N 444.487 4.621 30 1 IJEF CCOC(=O)C1=C(C)NC(C2CC2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1 26941563 CAGJPODZEXPAJO-HSZRJFAPSA-N 441.527 4.502 30 1 IJEF O=S(=O)(c1ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1)C(F)(F)F 587135384 YSWFFXUSXQEQDE-RQOWECAXSA-N 442.287 4.722 30 1 IJEF CC(C)C[C@@H]1C2=C(Oc3c(C(=O)C(C)C)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O 1857773969 XKKXXMLLEOPTRP-ZDUSSCGKSA-N 428.525 4.917 30 1 IJEF C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@@H](C)CC)CC[C@H]1C 2356495752 CVLZBOJHINAXHY-ZLIOOVMSSA-N 432.601 4.628 30 1 IJEF C=CCN1CCN(CCC=C(c2sccc2C)c2sccc2C)C[C@H](C(=O)O)C1 299860850 HIECEJKQWGRRGX-LJQANCHMSA-N 430.639 4.753 30 1 IJEF CCOC(=O)c1oc2ccccc2c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587876934 QMWQZCLPXYVVHQ-UHFFFAOYSA-N 444.314 4.821 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)[C@@H]2C(=O)O 587908287 XVWMFGYOZYAYIT-NRFANRHFSA-N 441.911 4.667 30 1 IJEF 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4.931 30 1 IJEF C=CCc1ccc(OCCCc2cn(Cc3ccc(Br)cc3)nn2)c(OC)c1 1857630046 FTKRGLPDRXUKJV-UHFFFAOYSA-N 442.357 4.838 30 1 IJEF COC(=O)[C@@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 2356343598 SMUNNMAWNRFDPB-QGBZMOEUSA-N 428.569 4.955 30 1 IJEF CCC(=O)O[C@@H]1[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=CCC(C)(C)C(=O)CCC(C)=C[C@H]12 2356458884 VUROMCHRNZYUIJ-VNRYTLISSA-N 432.557 4.507 30 1 IJEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)nc1 13489586 NMODPAHHKRMSIL-VWLOTQADSA-N 441.441 4.810 30 1 IJEF Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2 40410016 LHEMFJILFRTVQP-UHFFFAOYSA-N 431.542 4.947 30 1 IJEF CCc1c([C@@H](C#N)c2ccccc2Cl)nc(SCc2ccc(OC)cc2)[nH]c1=O 103299844 SFGPRSSNHJJCDL-SFHVURJKSA-N 425.941 4.942 30 1 IJEF C=C1[C@H]2C[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]([C@H](C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(C)=O)C2)[C@@H]13 238775418 KMKCGFJCBRVWDE-MWERTAEASA-N 446.584 4.766 30 1 IJEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c1F 587893433 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30 1 IJEF CCCC[C@@H]1S/C(=N\N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O 13142533 NPXLUVWKJDVGOG-XNVLZDBJSA-N 425.554 4.728 30 1 IJEF CCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\O)cc2)nc(N)n1 26381768 HRMBQEZPSJIQBQ-ZRGSRPPYSA-N 442.317 4.829 30 1 IJEF C=CCN1C[C@@H]2c3nc4ccccc4c(C)c3C[C@H]1CN2Cc1ccc(OC)cc1OC 40950252 COVGTYFDBSEGMI-NBGIEHNGSA-N 429.564 4.530 30 1 IJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 101927279 OSAMNHMHEOXLMQ-IILDOEQHSA-N 448.475 4.978 30 1 IJEF CC(C)C[C@H](O)[C@@H]1O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@]1(C)O 255227520 LPQCXVDOCZNPBE-BISBFTSJSA-N 430.629 4.526 30 1 IJEF N#Cc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3ccccc3Cl)no2)cc1 61898737 CGYYPNUXOAAQED-HXUWFJFHSA-N 434.883 4.819 30 3 IJEF C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C 22938781 YXQSLSJCYHPICP-UMTXDNHDSA-N 447.623 4.601 30 1 IJEF CC(C)S(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1 45367363 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COC1(c2nc3c(F)cccc3s2)C=CC(=NS(=O)(=O)c2ccc(C)cc2)C=C1 27623520 HIPHVYAFZPFJJX-UHFFFAOYSA-N 428.510 4.541 30 1 IJEF N#Cc1c(N/N=C/c2ccc(F)cc2)nc(S)nc1-c1ccc(Br)cc1 96933717 BDCLBRNQZSFNGW-LSHDLFTRSA-N 428.290 4.652 30 1 IJEF O=C1C2=C(C(=O)[C@H]1c1ccccc1)[C@@H](c1cccc(Cl)c1)c1cc3c(cc1N2)OCO3 101691649 GTZQYMLZXVEOOP-LEWJYISDSA-N 429.859 4.816 30 1 IJEF C=C1[C@H]2CC[C@@]3(C)[C@@H]2C(C)=C(CC[C@@H](C)CC[C@H]1OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O 238741202 CVZYEJSLQCOUNP-PSHOXKIYSA-N 446.584 4.910 30 1 IJEF C=C(C)Cn1c(SCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCSC3 653739294 VWGGIQBGAMWBJC-UHFFFAOYSA-N 434.633 4.860 30 1 IJEF Cc1ccc(C(=O)Nc2ccccc2Cl)cc1C#Cc1cc(-c2cnn(C)c2)c[nH]c1=N 1857576988 MUUJQDZLRYGKPH-UHFFFAOYSA-N 441.922 4.509 30 1 IJEF CC(=O)N1N=C(N=C2NC(=O)/C(=C/C=C/c3ccccc3)S2)S[C@]1(C)c1ccccc1 1857769233 DPFRXWFJKPOIJH-UQFASSCESA-N 448.573 4.542 30 1 IJEF COC1CCC2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1[C@]21N=C(C)C(N)=N1 95573530 MQWMIBOBCNOFGX-ZZVXHFGESA-N 432.955 4.995 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)nnc1-c1ccccc1 587880338 JNKMEVRCECOILT-UHFFFAOYSA-N 430.722 4.814 30 1 IJEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 1857562520 CYBQXYCPVYYACV-AWEZNQCLSA-N 426.435 4.792 30 1 IJEF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)NCCC#N)cc1 4041811 WMLPLKURFICRRS-AOYPEHQESA-N 438.531 4.541 30 1 IJEF O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573593 YOQZOVSCRPRBCG-UHFFFAOYSA-N 433.614 4.795 30 1 IJEF biogenic CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)c(OCC#N)c(OC)c1)CC2=O 587456556 QWZDBUSRIYUOFT-GOSISDBHSA-N 446.297 4.725 30 1 IJEF COc1ccc(Cl)cc1C#Cc1c([N+](=O)[O-])c(Br)nn1Cc1ccccc1 587911472 IRJZNKOMQIFLRL-UHFFFAOYSA-N 446.688 4.664 30 1 IJEF COc1cc2c(cc1OC)[C@@](CC#N)(c1cccc(C(F)(F)F)c1[N+](=O)[O-])N(C)[C@H](C)C2 962643501 XIRIDEBGYUAJAX-LRTDBIEQSA-N 449.429 4.664 30 1 IJEF CNCCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1 2356363703 OIRHNDYEKMDYIT-UHFFFAOYSA-N 425.569 4.947 30 1 IJEF COc1cc([C@H]2c3c(O)c(C)cc4c3C3=C(C(=O)C(C)(C)C3=CC4=O)[C@H]2C)cc(OC)c1O 2356566669 PANIJURACLKYNN-BUXKBTBVSA-N 446.499 4.690 30 1 IJEF O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(N2CCN(C/C=C/c3ccccc3)CC2)cc1 64513712 XYYDIIWECJUMTQ-BMZFSJBMSA-N 443.503 4.919 30 1 IJEF C[C@H]1/C=C\C=C/C=C\C=C/C=C\C(=O)C2=C(O)C(=O)C[C@@]2(C)/C=C\C=C/C=C/C(=O)NC1 100303843 OEUMTMCKMRMTAV-WBKAPPDTSA-N 431.532 4.562 30 1 IJEF in-vitro N#Cc1cccc(CN(Cc2cccc(C#N)c2)C2=C[C@@H]3c4ccccc4C(=O)N[C@@H]3C=C2)c1 101426424 GYJNMYVFCJEHDH-VSGBNLITSA-N 442.522 4.782 30 1 IJEF Cc1ccc2[nH]c(=O)c([C@H]3NC(=S)N(c4ccccc4)C4=C3C(=O)CC(C)(C)C4)cc2c1 103277964 GRTCUTAZYYYZME-HSZRJFAPSA-N 443.572 4.916 30 1 IJEF CC(C)[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1 169354063 MFASMRAAELJWJK-SANMLTNESA-N 448.574 4.838 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(=O)O)cc1C(F)(F)F 587893149 VEJRXTFIQYKMPG-UHFFFAOYSA-N 444.236 4.615 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2n[nH]c(N)c2-c2ccc3c(c2)OCO3)o1 587912773 YGZOCGKMJCCDCV-UHFFFAOYSA-N 433.851 4.709 30 1 IJEF COc1cccc2c3c(cnc12)CCN[C@@]3(C)c1cc(C#N)c(S)nc1-c1ccccc1 963048583 UBFXKIYSODTQRG-SANMLTNESA-N 438.556 4.875 30 1 IJEF CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1C 100496692 VRDCNAZRAJHMSS-AYWGPLOBSA-N 446.478 4.944 30 3 IJEF C=CCN1C[C@@H]2C(c3ccccc3)=CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1 29123637 ZFAQQXRBRPIUKC-AHKZPQOWSA-N 429.608 4.697 30 1 IJEF N#Cc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(Br)cc2)cc1 653687095 NRBMDBVJQXIUPR-UHFFFAOYSA-N 449.352 4.823 30 1 IJEF CCCCCCCCC=CC=CC=C[C@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O 2356554103 KRTWHKZMWCZCIK-HKBOAZHASA-N 441.634 4.535 30 1 IJEF COc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1OC 45339289 NRVBZUVHXBZFDN-BWDNKYJZSA-N 442.512 4.510 30 1 IJEF CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)Cn1cnc2c(N)ncnc21 59423597 BNVJJDZQWHEEQX-FQEVSTJZSA-N 447.624 4.794 30 1 IJEF C/C(=N\N=C1\N=C(c2cc3ccccc3oc2=O)CS1)c1nc(-c2ccccc2)[nH]c1C 71340981 YTMKSZKNCJDEFY-NJMPVNFASA-N 441.516 4.808 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2ccc(Br)cc2)N1 587682378 SKTKBGHZJFQACB-RUHJCQMXSA-N 441.138 4.909 30 1 IJEF O=NCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1 587891663 LMMLTMMTKZMAHI-UHFFFAOYSA-N 429.225 4.989 30 1 IJEF COC(=O)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(C=CC(=O)C=C4C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C 2356844471 NVJYYYMJUVAMIE-INCCENQXSA-N 440.580 4.817 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@]3(C)C(=O)CC[C@@H]3[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]31)O2 587410172 YRQYYWIRUISIPH-NUQDPDJTSA-N 447.575 4.992 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@](C)(O)C[C@@H](O)CC(C)(C)O 2356343363 NFZNZUWOOKEBKC-KFAAIOHLSA-N 432.645 4.820 30 1 IJEF CN(C)c1ccc(/C=N/N2C(=N)N(c3ccccc3)C(=S)C2=Nc2ccccc2)cc1 263592264 UEVBPCKRRODYTM-DYVUUJSVSA-N 426.549 4.901 30 3 IJEF C=CCc1cccc2nc([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c12 586937575 QNRCNCGSIZJSGN-IBGZPJMESA-N 429.611 4.681 30 1 IJEF N/N=C(\c1ccccc1)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576019 MGXPEYCTLDRDMQ-DQSVDSSGSA-N 436.467 4.612 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1cnn2[C@H]1CCCCO1 587889359 XUVYZACBUUQOOW-HSZRJFAPSA-N 442.346 4.753 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CNC2CCCC2)c1F 587893831 GHCLOLWOYBJEIP-UHFFFAOYSA-N 433.354 4.875 30 1 IJEF C=C(C(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 2356617332 YCYJLHFHRKUCQX-KGKGMTSPSA-N 448.688 4.547 30 1 IJEF C[C@@H]([C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O)[C@H]1C[C@](C)(O)C(C)(C)O1 2356677889 YOFJICCEYZGYDM-CWKIINNOSA-N 442.640 4.836 30 1 IJEF O=C(NCCCNc1ccnc2cc(Cl)ccc12)C(F)(F)C(F)(F)C(F)(F)F 40861958 ZWESFCWDLRMKOS-UHFFFAOYSA-N 431.739 4.639 30 1 IJEF Cc1cc2c(c(=O)n1-c1ccccc1)[C@H]1O[C@@](c3ccsc3)(Cc3cc(C#N)ccc31)O2 102836968 CIDKJEIZWFCEIU-AZGAKELHSA-N 438.508 4.987 30 1 IJEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@H]1CCCN(C(=O)OC(C)(C)C)C1)CC2=O 587479799 UWVZEKYTPZXARL-FYSMJZIKSA-N 428.529 4.609 30 1 IJEF N#Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1N1CCCCC1 587593165 JQFBJCSADRGFOH-OZXSUGGESA-N 426.472 4.957 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CNCc2ccccc2)c1 587882378 WSIRPGMPOSZAGP-UHFFFAOYSA-N 437.370 4.994 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C1(CCCCC1)C(=O)N2 587884202 FMSSRKVKZAWBKR-UHFFFAOYSA-N 441.358 4.858 30 1 IJEF CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)Nc1ccccn1 2356321956 IUKFSWFSARXIDE-ZRBLBEILSA-N 430.552 4.566 30 1 IJEF COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C#CC2(O)CCCCC2)cc1 61969015 UCYMOIQHFKDDFN-UHFFFAOYSA-N 434.488 4.533 30 3 IJEF C=CCc1cc(Cl)cc(-c2c(CCO)c(=O)n(C)c3ccc(C(F)(F)F)cc23)c1O 35259909 GDIMORZTBARRSZ-UHFFFAOYSA-N 437.845 4.847 30 1 IJEF COCCN(C)C(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1 103290028 JLYXGCSWHPWBKO-UHFFFAOYSA-N 449.599 4.940 30 1 IJEF CCOC(=O)C[C@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340015 TVXDVUWJDHECCD-AZGAKELHSA-N 445.446 4.611 30 1 IJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc2ccccc12 621440086 OUVREFXNZQXVDS-YVTMLLRDSA-N 433.504 4.856 30 1 IJEF CC1(C)OB(c2cnc(Cl)cc2[C@@H]2NCCc3c(Cl)cc(Cl)cc32)OC1(C)C 963118647 GPHIEBAHCICYRH-GOSISDBHSA-N 439.579 4.576 30 1 IJEF C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCC3)C=C2C1=O 13817174 MAEGKPSQKBHFKZ-VWLOTQADSA-N 437.561 4.801 30 3 IJEF CCCCCCCCCCCCCCCC(=O)OC[C@H](O)Cn1cnc2c(N)ncnc21 59423595 BNVJJDZQWHEEQX-HXUWFJFHSA-N 447.624 4.794 30 1 IJEF COc1ccccc1CN1CCC(C#N)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1 72123307 LHPOUZQXHZFLJW-UHFFFAOYSA-N 432.351 4.538 30 1 IJEF CCOC(=O)Cc1coc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886668 ORCYSMOAEBJJQP-UHFFFAOYSA-N 444.314 4.556 30 1 IJEF N[C@H](c1cccc(F)c1)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895614 IMLCXXFIXVLYBV-DEOSSOPVSA-N 441.333 4.891 30 1 IJEF C=C([C@H]1CCCCC12CCCC2)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@H]2C1 2356395053 JXZRZZJPHUZBDE-CPKGHGDHSA-N 445.692 4.735 30 1 IJEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)CC(C#N)(C#N)C(C#N)C#N 2356420199 RTKFWGFLHGHLEO-DRKCKIEBSA-N 444.579 4.582 30 1 IJEF C#CCNC(=O)c1ccccc1[C@]1(c2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1 587467653 BLDNNFXQIOCJGS-MUUNZHRXSA-N 439.511 4.617 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(Cl)nc2)cn1 587889633 QGAWMFLRVAHZQJ-UHFFFAOYSA-N 430.722 4.814 30 1 IJEF COCc1cc(C)nc(N/N=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c1C#N 15953246 JTNAFXIQJPGICF-RMORIDSASA-N 425.832 4.676 30 1 IJEF CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\c1cccc(C(=O)O)c1 16931657 MKRFHHPIQBYTLD-STCVOBJUSA-N 431.311 4.771 30 1 IJEF COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/Cc2ccccc2)cc1 17949712 XQPJLEFVORRPHQ-PCLIKHOPSA-N 428.448 4.781 30 1 IJEF aggregator CCCCCCCOc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 73273672 RYXKWHYRRBTYQN-BVFVYWQFSA-N 427.585 4.662 30 1 IJEF COc1cc(CCN[C@H](C)Cc2cc(OC)ccc2C#Cc2ccccc2)cc(OC)c1 27722384 WPSYODSLCGCWDB-OAQYLSRUSA-N 429.560 4.876 30 1 IJEF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 255246478 NKTPHQGGTBBIOB-YLHDSDKSSA-N 430.629 4.574 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(F)cc1Br 587892856 FQZMTVVLZDLROQ-UHFFFAOYSA-N 433.079 4.745 30 1 IJEF CCN1C=C(C(=O)O)[C@]2(c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c2ccccc21 963193812 LREWVMSQYSVTHC-XCZPVHLTSA-N 435.527 4.862 30 1 IJEF N#Cc1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1 13686000 GVRGGYIFRFDABU-UHFFFAOYSA-N 436.519 4.509 30 1 IJEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)C#CCC2CCCC2)[C@]13C(=O)O 27562326 JXEWVLUMGXVMPQ-AIMZDSORSA-N 438.608 4.856 30 1 IJEF C=C(C(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 257649857 YCYJLHFHRKUCQX-TXYBCTQNSA-N 448.688 4.547 30 1 IJEF endogenous,in-man C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(C)(C)C=O)C(=O)c3ccccc32)N1 587830742 WCAOKXSBYJMGFB-NPMABZOXSA-N 442.328 4.714 30 1 IJEF COc1ccc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587892987 JFNUORRNMLEKLJ-UHFFFAOYSA-N 445.115 4.614 30 1 IJEF C=C1CC[C@H](OC(=O)C=CC=CC=CC=CC(=O)O)[C@H](OC)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C 2356437343 OZEROECWNOAONO-QLJHZWSDSA-N 442.552 4.703 30 1 IJEF COc1cccc([C@@H]2NC(=S)N(Cc3ccc(Br)cc3)C(C)=C2C(C)=O)c1 199727656 SKPLIUVUCDECPL-FQEVSTJZSA-N 445.382 4.752 30 3 IJEF CSC1=NC(=O)/C(=C/c2cn(CCCCCOc3ccc(C#N)cc3)c3ccccc23)N1 43021913 HYEFONQAWNOXSP-JCMHNJIXSA-N 444.560 4.952 30 1 IJEF COC1=C(CC(C)(C)CNC(=O)c2ccc3ccccc3c2)C(=O)c2ccccc2C1=O 82150440 XLTCBIZMJMDOHB-UHFFFAOYSA-N 427.500 4.966 30 1 IJEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@](O)(C#Cc3ccccc3)C[C@]12C 95581262 HMOGBSQXDMBXDD-KZBNDFJCSA-N 434.620 4.988 30 1 IJEF CCOC(=O)C1=C(C)N/C(=C/c2cc(CC)n(-c3ccccc3C(F)(F)F)c2CC)C1=O 95592458 XAVAQNUIWCRNRR-QGOAFFKASA-N 446.469 4.971 30 1 IJEF N#Cc1ccc(OCc2ccc3nonc3c2)cc1O[C@@H](CCC(=O)O)c1ccccc1 207471423 KORCPIYBHNCOHU-QFIPXVFZSA-N 429.432 4.658 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(Cl)cc(C(=O)O)nc12 587888531 JNPRHDKMFXGXBI-UHFFFAOYSA-N 447.705 4.604 30 1 IJEF C[C@H](NCC(F)F)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587892335 QFXJQSFLSBOMGP-ZDUSSCGKSA-N 443.296 4.759 30 1 IJEF O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2ccccc2O)cc1 98082504 UMYCZHGWOWCOSW-SDNWHVSQSA-N 429.501 4.895 30 1 IJEF Cc1ccc([C@H]2N[C@H](c3ccc(C)cc3)[C@H]3CCC[C@H]2C3=N/N=C2/NC(=O)CS2)cc1 299810626 PNQFQCMWZLKRJX-OHUMZHCVSA-N 432.593 4.680 30 1 IJEF CC(C)=CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O 587880924 GVHXOPUCHHCWMZ-UHFFFAOYSA-N 430.331 4.861 30 1 IJEF CCCCCCCCCN1C(=O)[C@@H](CCC(=O)OC)N(C)C(=O)c2ccc(Cl)cc21 1772577199 ZSJLYIHMOCPQCN-LJQANCHMSA-N 436.980 4.831 30 1 IJEF O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCCSC(=S)N2CCOCC2)cc1 1857600918 NPUWASOBIRJGAI-XCVCLJGOSA-N 448.009 4.965 30 1 IJEF Cc1cccc(C#Cc2cccc(OCc3cccc(I)c3)c2)n1 28365433 FZWYBEHKBQZHRT-UHFFFAOYSA-N 425.269 4.973 30 1 IJEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCCc2ccccc2C1 169700375 FMKJWXIQQLHLGL-VSGBNLITSA-N 434.543 4.691 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H]3[C@@H]4CC(=O)C5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]31C)O2 587409902 XNMWIZAOWFJVCA-KQSFGLJRSA-N 445.559 4.768 30 1 IJEF N#CC[C@@]1(c2ccc(Br)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612626 KCUBCRUUQCLVFU-XLIONFOSSA-N 442.290 4.987 30 1 IJEF C=C1CC[C@@H]2[C@]3(C)C[C@H](C=C(C)CO)O[C@@H]3CC[C@@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 2356772818 JMBZAHZJKNMSBL-ONQKQBGVSA-N 442.596 4.990 30 1 IJEF C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 14449588 QISGCNZPAGFKFT-CQBMSCNUSA-N 442.552 4.959 30 1 IJEF endogenous,in-man N#Cc1ccc(Nc2nc(N)nc(Oc3ccc4ccccc4c3Br)n2)cc1 40865344 XFTHBTHVFNCSBT-UHFFFAOYSA-N 433.269 4.777 30 1 IJEF CC[C@H]1[C@@H]2Nc3ccccc3[C@@H](c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 71295756 URIVLHMLWRVACO-BIGMCNFVSA-N 448.588 4.952 30 1 IJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H]4CCCC[C@@H]24)[C@]13C(=O)O 169359572 REZIHIZGGBNRQM-PWNOFYHYSA-N 425.569 4.856 30 1 IJEF C#CCN(Cc1nc2cccc(OC)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193568 MCQGOBNJOFODCN-UHFFFAOYSA-N 437.499 4.956 30 1 IJEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1NC1CCCC1 587892558 AONOKZNVJNENNO-UHFFFAOYSA-N 434.342 4.780 30 1 IJEF COc1ccc2cc([C@H]3C(C(C)=O)=C(C)Oc4nc5c(c(N)c43)CCC5)c(Cl)nc2c1 1857611157 IXQMUWBEWXBYEU-FQEVSTJZSA-N 435.911 4.750 30 1 IJEF CC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@H]1c1ccc(F)cc1 199727805 BPVMNJOPWADUEW-IBGZPJMESA-N 433.346 4.883 30 3 IJEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@@H]1C(C)=CC[C@H]2C(C)(C)C(=O)C=C[C@@]12C 14449584 XLQMXFLVEPHCGW-LGRWACDXSA-N 438.520 4.943 30 1 IJEF biogenic CC(C)C[C@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)c1nc2cc(Cl)c(Cl)cc2[nH]1 29389175 YZOKWMYHTLQIDP-PXAZEXFGSA-N 443.375 4.631 30 1 IJEF C=CC[C@]12CCN(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(Br)cc3)cc12 84687935 KTMFZMIKCHNZLD-RBBKRZOGSA-N 442.357 4.985 30 1 IJEF COC(=O)c1sccc1-c1ccc([C@H]2C3=C(CCCC3=O)N=C(C)/C2=C(\O)OC)o1 102663528 DTXCLNOBBMSOBF-JUJXNAJKSA-N 427.478 4.776 30 1 IJEF CCc1c([C@H](C#N)c2ccccc2Cl)nc(SCc2ccc(OC)cc2)[nH]c1=O 103299846 SFGPRSSNHJJCDL-GOSISDBHSA-N 425.941 4.942 30 1 IJEF N#C[C@@H]1C(=N)OC2=C(CN(Cc3ccccc3)C/C2=C\c2cccnc2)[C@@H]1c1cccnc1 169689301 AHXRJSJXWPDORT-QXQLPTGCSA-N 433.515 4.561 30 1 IJEF CC(C)CCC[C@@H](C)[C@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@]3(O)CC[C@]12C 255273233 VLVFQEPKPIFGQX-DLWPFCBWSA-N 432.645 4.798 30 1 IJEF CC(C)CCC[C@@H](C)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 255273235 VLVFQEPKPIFGQX-QMFXTUPISA-N 432.645 4.798 30 1 IJEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1[N+](=O)[O-] 587877648 DNCCNESLIDPWBR-UHFFFAOYSA-N 441.698 4.664 30 1 IJEF C=C1[C@H]2CC[C@]3(O)[C@]4(C)CCC[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C=C(C)C 2356564546 SOLMAWMHVXESDZ-IHEBLTTJSA-N 430.585 4.731 30 1 IJEF CC1=CC=C[CH]N1CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)cc1 2356850797 PMDYPJXSQUBRPV-UHFFFAOYSA-N 426.840 4.910 30 1 IJEF CCOC(=O)[C@H]1C(=O)C=C(c2cc(C)ccc2O)C[C@H]1c1cccc(Br)c1 1662713 RDHSVIVMQUOVDX-GHTZIAJQSA-N 429.310 4.782 30 1 IJEF COc1ccc(C(=O)[C@H]2C(=O)O[C@](C)(CCC/C(C)=C/C(=O)CC(C)C)[C@@H]2C)c(O)c1 14636266 RCBZGJUPMKCDAF-OIYKWCGJSA-N 430.541 4.883 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@H](O)[C@]2(C)CO2)C[C@@H](O)C[C@@H]1O 29550456 FMKUQGFLXWBDRU-DHUUSVSESA-N 430.629 4.694 30 1 IJEF C=CCc1c(OC)c(NC(=O)CC)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12 42879105 RZNXAUVMTXWAMP-UHFFFAOYSA-N 440.931 4.990 30 1 IJEF COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@H]1SCCS[C@H]1C3)CC2 101100060 IVOXPEAHOOVZCL-LPEYTCNWSA-N 426.607 4.868 30 1 IJEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(F)cc(F)c1Cl 220176837 WDHHKAKOSKYONF-UHFFFAOYSA-N 439.802 4.617 30 1 IJEF CC(C)OC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 253680033 AMDFJLKTWCYQHN-WURZMNNMSA-N 440.580 4.628 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)nc1Cl 587890204 VJDGDAJPMFELIV-UHFFFAOYSA-N 432.532 4.515 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c2c1c(CO)cn2C(=O)OC(C)(C)C 587911534 VEQYVDPWDXHQHM-UHFFFAOYSA-N 441.911 4.987 30 1 IJEF CC(C)(C)C1CCC(CC2=C(OCOP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1 3937340 XQROUHVJZFCDQW-UHFFFAOYSA-N 436.441 4.646 30 1 IJEF C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)C(=O)c2ccc(O)cc2O)c1O 14711591 NYHVTLRKAYFBIT-OAHLLOKOSA-N 440.492 4.674 30 1 IJEF biogenic COc1ccc(-n2nc(C#C[C@@H](C)N(O)C(=O)c3ccco3)cc2-c2ccc(C)cc2)cc1 28101564 BRNKPUSCUPBXLG-LJQANCHMSA-N 441.487 4.721 30 1 IJEF COCc1cc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)ccc1C#N 58569035 ZSUYITZYHVOSGB-ZCYQVOJMSA-N 429.520 4.748 30 1 IJEF C[C@H]1CC[C@@H]([C@@H](C)[C@H]2CC[C@@H]3C4=CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H]1O 255208859 FCMDISUJEUTJIU-ZCWAIGMFSA-N 430.629 4.875 30 1 IJEF O=C1C=C(Nc2ccccc2Br)C(=O)C=C1Nc1ccccc1Br 299823299 DWRYIPSVFQKROU-UHFFFAOYSA-N 448.114 4.655 30 1 IJEF N#CCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2ccccc2)n1 587582442 PQYPEFRSPPEMND-GJZUVCINSA-N 437.455 4.872 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)CC(F)(F)F)cc1 587892765 MNWWPLDDAHDPSM-UHFFFAOYSA-N 428.237 4.839 30 1 IJEF N#Cc1cccc(C[C@@H]2CCC[C@]3(C2)c2ccccc2C[C@@]2(C4CCC4)C(=O)NC(=O)N32)c1 962662926 JCSAEEDNLFOBBF-XNZIZSAOSA-N 439.559 4.833 30 1 IJEF CC1=C2CCC[C@@]3(N[C@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)[C@@]2(C)CCC1=O 962694801 BLJHTSGQHADLJL-YYWHXJBOSA-N 425.422 4.508 30 1 IJEF CNC(=O)COc1c(C)cc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1C 963190760 FXRDOQKBAVSYDI-XNMGPUDCSA-N 439.559 4.641 30 1 IJEF CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CCC#N)c1ccc(Cl)c(Cl)c1)CC2 1772585180 GOMVFWUINXVVRD-GOSISDBHSA-N 447.370 4.716 30 1 IJEF CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(Br)o2)C2=C(CCCC2=O)N1 1857596810 VJJZMDYDXDGRAA-NRFANRHFSA-N 441.325 4.957 30 1 IJEF CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=C(C)C)C[C@@H]1C(C)=CC(=O)[C@H](C(C)C)[C@H]1C=C2C 2356456452 FAXRYUZHCWNRAO-JVBIDQOZSA-N 428.569 4.936 30 1 IJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OC)c(OC)c1 104019795 KLYCENWUJFKPHB-LWJGVMBGSA-N 425.868 4.939 30 1 IJEF CC(C)[C@@H](C)/C=C\[C@H](C)[C@H]1CC[C@@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2C3=O 255251718 OEDKYCMBXKTOPW-OQZZJTOLSA-N 442.640 4.980 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 257497063 NTVAFGGHUHTGEK-WJIYTQOLSA-N 428.613 4.893 30 1 IJEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2ccc(Br)cn2)nc1 587907592 CCDLVMDULPFQKT-UHFFFAOYSA-N 427.685 4.532 30 1 IJEF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccc(Cl)s2)(C(F)(F)F)N1 962711131 SDVQLCYNYCXASU-HZMBPMFUSA-N 447.759 4.964 30 1 IJEF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1ccoc1 1857540787 QKWQDXGTXWJZQO-XZOQPEGZSA-N 431.467 4.866 30 1 IJEF CO[C@@H]1C[C@@H]2C(C)=CC(=O)[C@H](C(C)C)[C@H]2C=C(C)[C@@]2(OC(=O)C=C(C)C)C=C[C@@]1(C)O2 2356803263 WWSNMSHWGHXXDQ-CDKLUZIMSA-N 428.569 4.936 30 1 IJEF CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(-c3ccccc3)c2C)C1 34565782 JUZHEHDMLFNSPC-WOOPDLCSSA-N 430.552 4.701 30 1 IJEF COc1cc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1cccs1 61878121 CDKLQCPPFNJWII-JJFYIABZSA-N 430.869 4.774 30 1 IJEF CC(C)CCC#C[C@@H](O)[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 100939244 KBPRQNVYXNBBKV-CTSVUUOESA-N 426.597 4.712 30 1 IJEF CC[C@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C3C[C@@H](C)OC=C3C(=O)[C@]2(C)OC1=O 102155926 ZEAIQOGZNMITAD-IMHSPSROSA-N 436.504 4.526 30 1 IJEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(OC)c(OC)c1OC 103993323 HXFABHJMVZNPNA-FQEVSTJZSA-N 441.524 4.886 30 1 IJEF COCCOC(=O)[C@@H]1C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 138011772 FPCYLUGIMOLHKM-CWFSZBLJSA-N 429.563 4.574 30 1 IJEF C/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)[C@@](O)(CC(C)=O)C2=CO1 198589042 XTNLWGGVQTXQCS-GAWCDTIYSA-N 440.536 4.552 30 1 IJEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(Cl)cc1Cl 473197887 LLFQWLSRWSGESJ-UHFFFAOYSA-N 438.267 4.992 30 1 IJEF N#Cc1cc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c2cc1C(F)(F)F 587143060 UQUSLHBVTYGKEQ-CYBMUJFWSA-N 427.199 4.597 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(OC(F)F)cc2)N1 587722037 XSKBHLHHAVXHOX-WYRIXSBYSA-N 425.248 4.881 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC#N)nc2-c2ccccc2)N1 587762185 DQHCEYCUCXZDFU-PEBXRYMYSA-N 439.332 4.989 30 1 IJEF COC(=O)c1ccc(COc2ccc(C#Cc3cc(Cl)ccc3OC)cc2[N+](=O)[O-])o1 587902077 INECJPTYALNKDY-UHFFFAOYSA-N 441.823 4.615 30 1 IJEF C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OC(C)C)c1 1857533969 XFODPJQIAJEZAQ-UHFFFAOYSA-N 427.476 4.991 30 1 IJEF CCCCCCCCCCOC(=O)C[C@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1 49881893 CTXOKHRRGGEYEW-FBLLAGFSSA-N 434.573 4.541 30 1 IJEF CCC(=O)Oc1ccc(/C=C/C(=O)/C=C/c2ccc(OC(=O)CC)c(OC)c2)cc1OC 1772605648 URACTQRHCKIHIS-MKICQXMISA-N 438.476 4.630 30 1 IJEF COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@@H](c3ccccc3Cl)C[C@](C)(O)C4)cc12 1857616466 FVGUKPOYBXSMGS-OSPHWJPCSA-N 432.911 4.852 30 1 IJEF C(=N\Nc1ccccn1)\c1ccc2nc(-c3ccc(/C=N/Nc4ccccn4)cc3)cn2c1 40492392 JSMIHGKJOUKAKY-OVUJDUFUSA-N 432.491 4.683 30 1 IJEF 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140192162 VCIOOOVCSTWLKK-UHFFFAOYSA-N 448.679 4.774 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(I)c([N+](=O)[O-])c1Cl 587917268 DZZUQGNOFKBGDM-UHFFFAOYSA-N 448.043 4.915 30 1 IJEF COc1ccc2c(c1)/C(=N/N=C(C)/C=C(\O)c1ccccc1)c1nc3ccccc3c(=O)n1-2 1772576420 UYRIFHAJDMAPSK-QEBSVYEDSA-N 436.471 4.520 30 1 IJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12 82052944 WXTDWTMLFMQYPE-BBPVLXATSA-N 444.015 4.938 30 1 IJEF N#CCCCCC[C@@]1(c2cccc(I)c2)NCCc2ccc(O)cc21 963329358 MYMQIVLBOMECOI-NRFANRHFSA-N 446.332 4.860 30 1 IJEF Cc1cc(F)ccc1Nc1ncnc2cc(NC(=O)CCCCCCC(=O)NO)sc12 1772576734 PZBCVPLLUVMUQC-UHFFFAOYSA-N 445.520 4.667 30 1 IJEF CCN1/C(=C/C2=C(N)/C(=C/c3sc4ccccc4[n+]3CC)C2=O)Sc2ccccc21 1772584656 ABBHYDDCNKUEKE-UHFFFAOYSA-O 432.594 4.861 30 1 IJEF CC(C)[C@@H](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 2356600357 IWGWPVDUFIKVSN-CTSRQNBMSA-N 446.672 4.755 30 1 IJEF C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=C(SCCC(=O)O)C(=O)CC[C@@H]4[C@@H]3CC[C@]21C 2356869374 XLGPRLNIUXINGO-VFIZFINOSA-N 444.593 4.599 30 1 IJEF Cc1cc(Br)cc(Cl)c1Oc1nc(N)nc(Nc2ccc(C#N)cc2)n1 26377910 UXODCBBILPXHTQ-UHFFFAOYSA-N 431.681 4.586 30 1 IJEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(C(F)(F)F)C(F)(F)F)cc1 103219633 IRXXOYNTRSDNLW-UHFFFAOYSA-N 442.262 4.799 30 1 IJEF N#Cc1cccnc1NCc1cccc(-c2nc3c(Cl)c(Br)cnc3[nH]2)c1 587231041 QTEIORVIAZPABM-UHFFFAOYSA-N 439.704 4.920 30 1 IJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(Br)o2)N1 587685321 SJEAQCSDLFEESF-XXFAHNHDSA-N 428.099 4.635 30 1 IJEF CCCO[C@@H](COC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885356 ZQWYSAQVMIEGJE-QFIPXVFZSA-N 434.363 4.818 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]nc(C(F)(F)F)c2c1 587892029 WISOUOQSJREREY-UHFFFAOYSA-N 426.225 4.599 30 1 IJEF COc1ccc2c(c1OC)[C@](c1ccc(C#N)cc1)(C1CCCC1)NCC21CCOCC1 963185378 FEBGPPBVINFHBJ-HHHXNRCGSA-N 432.564 4.661 30 1 IJEF N#Cc1cc(C#N)cc(NC(=O)N[C@H]2CC[C@H](Oc3ccc(C(F)(F)F)cc3)CC2)c1 1772601809 ZOOVSMHBNZZMEA-IRJFHVNHSA-N 428.414 4.960 30 1 IJEF COc1ccc([C@@H](CNC(=O)C=Cc2ccccc2)C(=O)C=Cc2ccccc2)cc1OC 2356332174 AMILGQDSXRGLMA-XMMPIXPASA-N 441.527 4.900 30 1 IJEF COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]2CC(=O)[C@]2(C)[C@H]1CC=C(C(C)=O)[C@@H]2C=O 2356640516 FSJDOSKYUBIXLN-UUDTWUHASA-N 442.596 4.718 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356738743 WWJJKDQPDURSCE-KGZWKRKDSA-N 444.656 4.820 30 1 IJEF CC(=O)c1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(C(C)=O)cc2)cc1 27522372 FAUWLAJFWSIBIJ-UHFFFAOYSA-N 446.419 4.773 30 1 IJEF Cc1ccsc1[C@H](C#N)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1 82065302 KXAIMGBIRLPNNL-PMACEKPBSA-N 425.554 4.613 30 1 IJEF COc1cccc2cc3c(nc12)[C@@]1(CCC(C)(C)C=C1B1OC(C)(C)C(C)(C)O1)NCC3 963062137 WJQNQHVOUGWMLO-SANMLTNESA-N 434.389 4.962 30 1 IJEF Cc1c(-c2ccccc2)n[nH]c1N[C@@]1(C)C(=O)N(/N=C/c2ccccc2)N=C1c1ccccc1 5800852 AJTQOKLLMRRUHR-VEWOPZLGSA-N 448.530 4.836 30 1 IJEF CCN(CC)CCOc1nc(-c2cc(OC)c(Cl)cc2Cl)c2c(C#N)c[nH]c2n1 95576815 CPCBFJRWJFEXLH-UHFFFAOYSA-N 434.327 4.533 30 1 IJEF CN(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587892529 KDSALJYQLFMRRE-UHFFFAOYSA-N 429.269 4.789 30 1 IJEF CCCCCCCN1C=C[C@]2(c3c(F)cccc3C[C@H]3CCCN32)[C@H](CC(=O)OC)C1=O 963117537 XBCHJPCKWMGIMD-IPVFLDMMSA-N 442.575 4.547 30 1 IJEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3ccccc3C)cn3ncnc23)cc1 1772629530 XYDMJJONRRENDU-FQEVSTJZSA-N 425.488 4.865 30 1 IJEF CCC#CCOC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3OCC)n2)cc1 82069915 FZFCEGRJEWEBHO-UHFFFAOYSA-N 448.544 4.709 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccccc1C 104114081 YXFPFVNRYJAMLV-KNZZBEHHSA-N 437.536 4.934 30 1 IJEF Cc1ccc(F)c(NC(=O)c2cccc(Oc3ccnc(-c4cc(C(=O)NO)c[nH]4)c3)c2)c1 116235908 KUYVWUAGELSGSE-UHFFFAOYSA-N 446.438 4.688 30 1 IJEF O=C(/C=C/c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1)c1ccc([N+](=O)[O-])cc1 1772606804 OWIBHPVADJBESS-OVCLIPMQSA-N 440.459 4.710 30 1 IJEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccc(F)cc4[nH]3)CC1)CC2 1857535600 XAOILKGBQXKSEL-XZMJRDFISA-N 444.554 4.916 30 1 IJEF CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)N/C1=N\Cc1ccccc1 36381729 XVMGMYAXAQAHGS-FQEVSTJZSA-N 431.458 4.675 30 1 IJEF O=C(O)CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccccc1 72174873 HICRQQQLXGNUSY-JUMVDPBBSA-N 444.512 4.954 30 1 IJEF COc1ccc(-c2nnc(N/N=C/c3ccc(F)cc3)nc2-c2ccc(OC)cc2)cc1 96935214 RSNVIYOFGKHSPL-CVKSISIWSA-N 429.455 4.808 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(=O)CC(C)(C)O)C[C@@H](O)C[C@@H]1O 102194975 QBJVXMITWJPQNF-LQPBFCBKSA-N 430.629 4.884 30 1 IJEF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C/C(=N\O)[C@]4(C)[C@@H]([C@@H](C)OC(C)=O)CC[C@H]4[C@@H]3CC[C@@H]2C1 136053606 PWYZUSCUVUESPE-GBVVGDNSSA-N 433.589 4.969 30 1 IJEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)CC2=O 587479803 UWVZEKYTPZXARL-GYCJOSAFSA-N 428.529 4.609 30 1 IJEF COc1cccc([C@]2(C[C@@H](C#N)c3ccc(F)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962909441 XHSHROKXVBFKRV-WMDMVVLCSA-N 448.469 4.513 30 1 IJEF N#Cc1cc(Br)c2[nH]c(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)nc2c1 587172186 YRBYGVXQCLEDBS-UHFFFAOYSA-N 441.235 4.792 30 1 IJEF CC1(C)CC[C@]2(c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)[C@@H](C=O)C1 963451720 WOLWVBQSEKAETB-YGRUTGNNSA-N 444.531 4.540 30 1 IJEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)C1=C[C@@H](O)CCC1=O)OC 2356403069 YOJMGEDZKFQKKL-LEWJYISDSA-N 440.024 4.978 30 1 IJEF CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CC[C@H](O)[C@]4(C)CO)[C@]3(C)CC[C@]12C 2356689551 NBZHVWXCQLFQNW-MFMOLIFNSA-N 430.629 4.719 30 1 IJEF C=CCN1[C@@H](C)[C@H](c2ccccc2)Oc2cccc(N3CCC[C@@H](C)C3)c2S1(=O)=O 263591051 QLBJNARBCREKLZ-SELNLUPBSA-N 426.582 4.622 30 3 IJEF C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O)C[C@@H](O)C[C@@H]1O 40164490 KRGCLKZOZQUAFK-BOPHXCOHSA-N 444.656 4.842 30 1 IJEF in-vivo C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(Br)c2)CC1 62241930 WXYKZRGWZIBZOK-UHFFFAOYSA-N 434.765 4.663 30 1 IJEF CC(C)C(=O)N(c1ccccc1)c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1 118145082 UQCDGAYTKGSDLH-UHFFFAOYSA-N 439.556 4.535 30 1 IJEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1C(=O)NCCC#N 299830528 XCFXZKFPTNIUGK-UHFFFAOYSA-N 436.475 4.621 30 1 IJEF N#CCCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc3c(c2)OCO3)n1 587514565 GZOGNBYSUCHISJ-HSZRJFAPSA-N 441.487 4.778 30 1 IJEF CCC[C@H](C)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C#N 587620279 AOAKZSIFFQABEE-ZDUSSCGKSA-N 442.497 4.661 30 1 IJEF C[C@@H]1SC(=N/N=C/c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)NC1=O 1857594204 HFZSDYJSNCCYOU-JYQBEENSSA-N 427.327 4.539 30 1 IJEF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C(C(=O)O)C(=O)c3ccccc32)cc1 36222501 KPIIGJRYOLMSAK-UHFFFAOYSA-N 437.499 4.742 30 1 IJEF CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccc([N+](=O)[O-])cc2)CC1 53295951 YXXCRVGMWXMBAK-GEHQTFBCSA-N 446.617 4.839 30 1 IJEF N#C[C@H](c1ccccc1)c1cnn(Cc2cccc3ccccc23)c(=O)c1Br 73278497 JHVIMKYSKSTVSV-HXUWFJFHSA-N 430.305 4.863 30 1 IJEF C=CCc1cc(OC)c2oc(=O)c(-c3cn(-c4cccc(C(=O)O)c4)c(=S)[nH]3)cc2c1 82154788 UKBNGSYHDLSJFI-UHFFFAOYSA-N 434.473 4.744 30 1 IJEF N#Cc1cnc2cc(F)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1Cl 587895082 BTVLZQBEJLTMPC-UHFFFAOYSA-N 446.696 4.916 30 1 IJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CC(=O)N[C@@H](c1ccc(F)cc1)C2 963191642 HEEOVJOFPYTTRZ-SLQPCKNISA-N 425.507 4.795 30 1 IJEF CC(C)[C@H](C)C=C[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21CO 2356532321 JJAAQDRSVMGWAH-VAUZNGMUSA-N 444.656 4.677 30 1 IJEF CC[C@@]1(c2cccc(Oc3cc(Cc4cnc[nH]4)ccc3C#N)c2)CCCCN(C)C1=O 13523468 BMGIODYUKGDYTO-SANMLTNESA-N 428.536 4.955 30 1 IJEF COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(-c2ccccc2)o1 66252003 TWFQRLIPFCVDFO-NTUHNPAUSA-N 428.444 4.926 30 1 IJEF N#Cc1cc(Br)c2[nH]c([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)nc2c1 587259081 WXHFCZFXTNRGJW-SFHVURJKSA-N 448.324 4.769 30 1 IJEF COC(=O)c1cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2s1 587898391 HGYNVHOBDNVOCD-UHFFFAOYSA-N 432.328 4.705 30 1 IJEF O=[N+]([O-])c1cccc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 33921590 YHZNZQVOZOVOAI-HAHDFKILSA-N 426.440 4.713 30 1 IJEF N#Cc1ccccc1[C@@H](NC(=O)COc1ccccc1)c1cc(Cl)c2cccnc2c1O 40919269 SSFHDASIYWLNDS-HSZRJFAPSA-N 443.890 4.750 30 1 IJEF CSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)NO)cc2)c2ccc(F)cc2)cc1 59264797 PHLPWHKCJXUCTB-HYARGMPZSA-N 436.508 4.524 30 1 IJEF CC(C)CCC#C[C@@H](O)[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 194959842 KBPRQNVYXNBBKV-GHZMSOKPSA-N 426.597 4.712 30 1 IJEF COc1ccc(-c2nnc(-c3ccc4[nH]c(C=NOCc5ccccc5)nc4c3)o2)cc1 587189708 FMWNZCKWWUUZEE-UHFFFAOYSA-N 425.448 4.839 30 1 IJEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCC(C)C 587881203 PWWPEBJMOWSZMU-UHFFFAOYSA-N 448.346 4.525 30 1 IJEF N#Cc1cccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)CCCc3ccccc3)on2)c1 61903971 YDQGQGCTYFAMBH-HSZRJFAPSA-N 442.519 4.875 30 3 IJEF CCCCN(CC#N)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2C(F)(F)F)n1 13794583 GNLYUAPTRMEBTG-UHFFFAOYSA-N 435.498 4.553 30 1 IJEF CCCC(=O)OCCCNC(=Nc1cc(OC)c(Cl)cc1OC)SC(=O)CCC 66066235 GAFMFZMCPSDZQI-UHFFFAOYSA-N 444.981 4.728 30 1 IJEF N#CCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(-c2ccccc2)n1 587582443 PQYPEFRSPPEMND-NVQXNPDNSA-N 437.455 4.872 30 1 IJEF N#CCC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587886631 NXKAWCWOTMTYNX-UHFFFAOYSA-N 425.271 4.546 30 1 IJEF COC(=O)c1c(Br)cc(Cl)c(N)c1C#Cc1cc(Cl)ccc1OC 587900494 RIIJVKXQJDGHRG-UHFFFAOYSA-N 429.097 4.533 30 1 IJEF N#Cc1ccc(CN2C(=O)c3ccccc3[C@@]2(OCCCCO)c2ccc(Cl)cc2)cc1 66128716 KQQJPJXXBGQESJ-SANMLTNESA-N 446.934 4.858 30 1 IJEF CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(Br)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 299835649 MGKGSLVPSRSOEA-QUCCMNQESA-N 444.281 4.677 30 1 IJEF CCOC(=O)[C@@H]1[C@H](c2ccccc2)C(=C(/O)OCC)/C(=N/c2ccc(C)cc2)C[C@]1(C)O 299849687 QHKGZWGWHPGJHF-JECVULIRSA-N 437.536 4.991 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2nc(Cl)nc(Cl)c2o1 587890333 ATMLTVQDBPPTKD-UHFFFAOYSA-N 429.090 4.547 30 1 IJEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587892916 PDCGXZNLIOZENT-UHFFFAOYSA-N 444.236 4.509 30 1 IJEF Cc1nc(C)c(CNc2nc(OC[C@@H]3C[C@@H]3c3ccc(C#N)cn3)nc(Cl)c2C)s1 653784877 LGAGQDRHVWGBON-HOTGVXAUSA-N 440.960 4.573 30 1 IJEF CSc1ncc(-c2cc(-c3ccc4c(c3)OCO4)nc(O)c2C#N)n1Cc1ccccc1 1857619788 IXOMLAGFWDBOEK-UHFFFAOYSA-N 442.500 4.688 30 1 IJEF C=C1CCC=C(C)CC[C@@H]2C([C@H](CC=C(C)C(=O)OC)OC(C)=O)=CO[C@@H](OC(C)=O)[C@H]12 2356668004 ZNXIARVFOPZBNI-SJHORNLWSA-N 446.540 4.540 30 1 IJEF CC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@H]1c1cccc(F)c1 199727937 MXUFGKKLIJNPHT-IBGZPJMESA-N 433.346 4.883 30 3 IJEF CC(C)C[C@H](NC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)s1)C(=O)NCC#N 82065264 LSGRVRYRDSDERM-NRFANRHFSA-N 431.561 4.866 30 1 IJEF CCCCCCCC/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O 89456599 KRTWHKZMWCZCIK-IDDWLGEJSA-N 441.634 4.535 30 1 IJEF CCCCCCOC[C@]12C[C@H]3[C@@H](CC[C@]3(C)O)[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101279318 UWSYLWGIHYVGML-OUFPRQCASA-N 432.601 4.623 30 1 IJEF CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)[C@H](C)CC)n(C)n1 103175092 LZWKNXLCDMJWKP-GOSISDBHSA-N 444.535 4.862 30 1 IJEF C=C(CC/C=C(\C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O)[C@@H](C)O 14454977 YBGLCEKFZBMXSA-BRVCPTFNSA-N 426.509 4.501 30 1 IJEF biogenic,in-vitro C=C(C)c1oc2cc3oc(=O)c(-c4ccc(OC)c(OC)c4)c(O)c3c(OC)c2c1OC 14766513 LREPZESSDJCNNE-UHFFFAOYSA-N 438.432 4.979 30 1 IJEF biogenic,in-vitro Cc1cccc(C)c1Nc1nnc(SCC(=O)[C@H](C#N)c2nc3ccccc3[nH]2)s1 18142739 ODDMJQLIVPPZBW-AWEZNQCLSA-N 434.550 4.743 30 1 IJEF C=C(C(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 119264494 YCYJLHFHRKUCQX-NTZNLSHTSA-N 448.688 4.547 30 1 IJEF in-man CCCCO[C@@H]1CC([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)=NO1 169327080 UXMTYWXLQZWVAM-GWVNQULNSA-N 443.584 4.830 30 1 IJEF COC(=O)c1ccc([C@@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccccc3N)c2)cc1 169717995 HIZVQBAZVBMDBM-DENIHFKCSA-N 431.517 4.514 30 1 IJEF C=CCc1cccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc12 586944928 RUKQRCYCGIJGPT-UHFFFAOYSA-N 445.544 4.640 30 1 IJEF N#Cc1nc(Cl)cc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c12 587052371 QHXLXHAPYOVSQY-UHFFFAOYSA-N 430.682 4.667 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(Cc2cccc(Br)c2)N1 587675594 AKMGZHBYEJWALP-ADLMAVQZSA-N 441.138 4.522 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2cccc(Br)c2)N1 587679109 LTYJEMSVWWCOMD-QEIWDELWSA-N 441.138 4.909 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1nc(C(=O)O)cs1 587897802 VLOXVQGWVCBXDG-UHFFFAOYSA-N 445.327 4.526 30 1 IJEF CC(C)[C@@H](C)CC[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 2356575892 GLJKDOOTTFSYAH-NLLSXOLXSA-N 446.672 4.996 30 1 IJEF Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\n2c(S)nnc2-c2ccncc2)cc1 1035372 LLCAFOHVAONHIC-YSMPRRRNSA-N 437.532 4.672 30 1 IJEF Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C[C@@H]1C(C)C 40934998 FPQLRGSUYCOCNM-OAQYLSRUSA-N 438.963 4.772 30 1 IJEF COc1cc(-c2nc3ccc(/N=C(\O)c4cccc(Cl)c4)cn3n2)cc(OC)c1OC 82079330 XEOPIXPJPQQDNY-UHFFFAOYSA-N 438.871 4.712 30 1 IJEF C[C@H]1C[C@H](C)CN(c2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccc(C#N)cc3)n2)C1 82159448 DWNSBAPFOBCCBJ-OALUTQOASA-N 431.584 4.902 30 1 IJEF C=C(CC[C@](C)(O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)C1=C[C@@H]3O)C(C)C 153338987 SGWDQHWPDIZJSV-RMHRNLEFSA-N 446.672 4.611 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1N1CCCCC1=O 587879436 DKIDZLPFDGHEIF-UHFFFAOYSA-N 449.765 4.874 30 1 IJEF COc1cc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccncc2)c(OC)c1 1772623750 VIZODKYCUQAUPV-MDZDMXLPSA-N 441.487 4.856 30 1 IJEF CC1=CCC(=O)C=CC=Cc2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)SC(=O)[C@@H]2C 1857627371 SYNCCFODXYGLIG-WJONJSRFSA-N 430.595 4.627 30 1 IJEF COC(=O)C1=C(C)[C@](C)(CC=C(C)CCC=C(C)CC[C@@H](O)C(C)(C)O)C(O)=C(C)C1=O 2356361150 VNRQTAPIHLWPOG-IBVKSMDESA-N 448.600 4.872 30 1 IJEF CCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 100692413 JHKPLZCCMOGUEI-UHFFFAOYSA-N 447.495 4.575 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cccc(F)c1 104113674 YKMOIOVLUWQHCQ-QUBKAYKWSA-N 441.499 4.765 30 1 IJEF N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2ccc(Br)cc2-n2cccc23)cc1 205507318 OPJWBGURYRRFOL-UHFFFAOYSA-N 447.336 4.668 30 1 IJEF CC(C)=CC(=O)OCC[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 253691418 SZDYTFWLESPKAK-ZOYFGYGPSA-N 428.569 4.811 30 1 IJEF CCCCCCCCCCCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1 473092118 ZUWQRQPOYBDHOI-UHFFFAOYSA-N 440.588 4.761 30 1 IJEF CCCc1c(O)ccc2c1O[C@@](C(=O)OCC)([C@H](C#N)c1ccc(Cl)cc1)CC2=O 587462041 MREHDUCLAWUJGI-WZONZLPQSA-N 427.884 4.573 30 1 IJEF C=CCn1c2ccccc2n2nc(C)c([C@@]3(C)c4cc(OC)c(OC)cc4C[C@@H](C)N3C)c12 962641689 TVTFKIFEORGXHL-XGCWNURASA-N 444.579 4.941 30 1 IJEF Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNCCO)ccc3o2)ccc2[nH]ccc12 45285399 HOTMBRBDTHIOMH-UHFFFAOYSA-N 437.503 4.982 30 1 IJEF COc1ccc(CSc2nc([C@@H](C#N)c3c(F)cccc3Cl)c(C)c(=O)[nH]2)cc1 103299883 SFYIWBYSHCILGR-HNNXBMFYSA-N 429.904 4.827 30 1 IJEF C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(F)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1 473089050 QONGGTDDWIPGAU-APHAHKARSA-N 449.501 4.535 30 1 IJEF Cc1ccc(F)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1Cl 473194472 JMUKYPOUROYJSM-UHFFFAOYSA-N 435.839 4.786 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)cc2n[nH]cc12 587891854 QEVHAOWLAPQWRP-UHFFFAOYSA-N 426.225 4.599 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1cccc(Cl)c1 621441615 CRYNVOSZZADQTM-LDYFCKCXSA-N 431.916 4.745 30 1 IJEF CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3cccc(Br)c3)cc2)ccn1 1772629950 RTSXYBIVTGWZFF-BJMVGYQFSA-N 437.293 4.892 30 1 IJEF CCCCCCC[C@@H](CC=CCCC(=O)NCC(=CCl)C1=CCC[C@H](O)C1=O)OC 2356386476 KEMQTMQXSBOLLF-UNMCSNQZSA-N 440.024 4.978 30 1 IJEF C=C1[C@H]2C[C@H](OC(C)=O)C(C)=CC[C@H](OC(C)=O)[C@H](C)[C@@H]3CC[C@](C)([C@@H](OC(C)=O)C2)[C@@H]13 2356397937 KMKCGFJCBRVWDE-HROOCLKRSA-N 446.584 4.766 30 1 IJEF Cc1cc2c(c3c1C(=O)C(=Cc1ccco1)O3)CN(C[C@@H]1CCCN3CCCC[C@H]13)CO2 2356835585 KTDDRKXHYSUAPM-GHTZIAJQSA-N 434.536 4.621 30 1 IJEF NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(OCc2ccccc2)c1 64511945 XVVXKTRICZNSGV-GFMRDNFCSA-N 440.366 4.614 30 1 IJEF CCCNc1cc(OCC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587878115 NRHUEPQWNCYTMB-UHFFFAOYSA-N 434.367 4.507 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1 587905657 DDLVCJSCZXZIFA-LJQANCHMSA-N 429.900 4.789 30 1 IJEF CCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(OC(C)=O)C(=O)C=C[C@@H]1OC(C)=O 2356752651 HELIJCZATUDERA-HJOGWXRNSA-N 438.561 4.602 30 1 IJEF CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(F)c2)cc(Cl)c1O 96914315 ZEMMFFRNRGMLOR-UHFFFAOYSA-N 427.867 4.511 30 1 IJEF C=C(C)[C@H]1Cc2c(oc3c4c(cc(=O)c-3c2O)OC(C)(C)C=C4)-c2c(O)cc(O)c(O)c21 169723610 NGCZLGADLBUEEK-GFCCVEGCSA-N 434.444 4.634 30 1 IJEF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cn3cc(C#N)ccc3n2)c(F)c1 224758051 IAMLBFLGOFHIFE-UHFFFAOYSA-N 448.523 4.756 30 1 IJEF C#CCOc1c(Cl)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Br 587414914 YOYACOFFXKYLJF-YJYMSZOUSA-N 433.685 4.612 30 1 IJEF C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3cccc(OC)c3)ncc2Cl)c1 653792866 AGSUQTZXXZFELX-CCVNUDIWSA-N 436.903 4.843 30 1 IJEF N#CN=C(Nc1ccccc1)Nc1cccc([C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1 1857561801 ODXHHHKQTKZZSO-LJQANCHMSA-N 436.523 4.703 30 1 IJEF CCCCCCCCCCC[C@H]1C(=O)C(=O)C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587404597 GBFAWRAAGLKFGR-QYBDOPJKSA-N 441.568 4.929 30 1 IJEF CC(C)S(=O)(=O)/N=C(\O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12 29041420 MBASOEPXYIUDPU-UHFFFAOYSA-N 427.501 4.863 30 1 IJEF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCC(=O)NO 45358974 CADRLZXVKIQPSG-UHFFFAOYSA-N 448.882 4.619 30 1 IJEF C=C(C)[C@H]1CC=C(C)[C@]2(O)[C@@H](C(=O)OCC3CC3)O[C@@H](c3ccccc3Br)[C@H]12 49021784 VQSCCXCBWRHQPX-VUFOIJLHSA-N 447.369 4.732 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccccc1F 82231043 HWHMWNFAIBSALP-ZLWDCAQUSA-N 441.499 4.765 30 1 IJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 103543999 DTJFKFAWSIBZSQ-BAYXNVEISA-N 429.513 4.720 30 1 IJEF C=CCOc1c(Br)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587411618 FOEUKYBPLYPGBI-QVKFZJNVSA-N 445.309 4.910 30 1 IJEF CC(C)(O)C#Cc1ccc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962964293 ZKRMMOWYLPXOFZ-JOCHJYFZSA-N 429.482 4.569 30 1 IJEF COc1ccc(Nc2ncnc3c2[C@@H](c2ccc(OC)cc2)C2=C(CCCC2=O)O3)cc1 1772571966 GLOYJMVYVUHBCE-NRFANRHFSA-N 429.476 4.769 30 1 IJEF CCCCCCC[C@@H](CC=CCCC(=O)NCC(=CCl)C1=CCC[C@@H](O)C1=O)OC 2356386475 KEMQTMQXSBOLLF-RBBKRZOGSA-N 440.024 4.978 30 1 IJEF CC(=O)OCC1=C[C@H]([C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3C=C[C@@]2(C)O)O[C@H]2C=C(C)C(=O)C[C@@H]12 2356479594 WQWLFFAOBHUZOZ-FHYAPGICSA-N 442.596 4.548 30 1 IJEF COc1ccccc1N/C(=C\C(=O)C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 17224280 CRAJLCZRRSWYFN-UCQKPKSFSA-N 430.548 4.802 30 1 IJEF CC(C)[C@@H](C)/C=C/[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO 139392866 NYXIHJMIRFLNCA-LDGOKLABSA-N 444.656 4.533 30 1 IJEF CCCCO[C@H]1CC([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)=NO1 169327077 UXMTYWXLQZWVAM-VBFLCBAVSA-N 443.584 4.830 30 1 IJEF COc1ccc2cc(CC#N)ccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888776 SERFCUSXRUVRLF-UHFFFAOYSA-N 437.326 4.932 30 1 IJEF COc1cccc2c(=O)c3c(OCc4cccc(Cl)c4)cc(OC[C@@H]4CO4)cc3oc12 1772620887 FTGNHYPYJKXCBG-QGZVFWFLSA-N 438.863 4.965 30 1 IJEF Cn1cnc2ccc(N(CC#Cc3cccnc3)c3c(Cl)cccc3Cl)cc2c1=O 1857547810 NMEYILGXUOUOPQ-UHFFFAOYSA-N 435.314 4.825 30 1 IJEF CC(C)C[C@H](O)C(=O)[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356394586 DJBWBBBSKNHXBK-DRCQWMBBSA-N 430.629 4.718 30 1 IJEF C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=C(SCCC(=O)O)C(=O)CC[C@@H]4[C@H]3CC[C@@]21C 2356869373 XLGPRLNIUXINGO-SIDQMIMGSA-N 444.593 4.599 30 1 IJEF O/N=C(/c1ccc(Oc2cccc3c2CCCC3)nc1)N1CCN(c2ccccc2)CC1 72183807 UNEUANIEKUBQSC-SGEDCAFJSA-N 428.536 4.711 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 257622245 XLHFBXMTUNORSV-BIXVHCSUSA-N 430.629 4.685 30 1 IJEF endogenous,in-man Nc1c([N+](=O)[O-])cc(Cl)c(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587876216 ATQOBITWVWJPTD-UHFFFAOYSA-N 447.105 4.501 30 1 IJEF COC(=O)c1ccc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587892169 AOWNQJOKTNSLCH-UHFFFAOYSA-N 444.236 4.509 30 1 IJEF CNC(=O)COc1c(C)cc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1C 963190759 FXRDOQKBAVSYDI-VPUSJEBWSA-N 439.559 4.641 30 1 IJEF C=C(C)[C@@H]1CC[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]2[C@]1(C)CCC(=O)OC)C(=O)OC4 2356324641 KWMGVLCRWUBGGX-GZLQHJCCSA-N 442.552 4.929 30 1 IJEF CCCCCCCCCOCCC/C=C1\C[C@](CO)(COC(=O)C(C)(C)C)OC1=O 49762496 VWNNTFMAYRNRIC-VEWQMQJVSA-N 426.594 4.728 30 1 IJEF CC(/C=C/C(=O)NO)=C\[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@H](O)C[C@H](O)C3)CCC[C@@]21C 49803532 QOEMKJVIXGOYHR-HMABOOFOSA-N 429.601 4.605 30 1 IJEF CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncc(C#N)c3)ccc1O2 223848062 BNJWMFYATZFMQM-SANMLTNESA-N 440.503 4.739 30 1 IJEF CCOC(=O)c1ccc(OC(C)C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878963 ZSHWJVGKLJZSPE-UHFFFAOYSA-N 448.346 4.668 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nccc(OC(F)F)c2c1 587892820 ZDELSHGTNWOBKK-UHFFFAOYSA-N 435.257 4.853 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cnc2n1CCC21CCN(C(=O)OC(C)(C)C)CC1 587912678 VGEZAIZCOPTMLU-UHFFFAOYSA-N 441.959 4.617 30 1 IJEF CC(C)[C@H]1CC[C@@H]([C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)[C@@H](O)O1 2356309001 QWDVZDQDEVDTOE-PNIPQYGLSA-N 428.613 4.795 30 1 IJEF CC(C)(Oc1ccc(C#N)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 13740465 HFMOTQLJYSDUDP-NEHKRYRJSA-N 436.508 4.652 30 1 IJEF CC(C)CCNC(=O)[C@H](CCc1ccccc1)/N=C/[C@H]1C(=O)Nc2c(Cl)cccc21 169724590 FYQKCQFYAMDVSC-GKZOYSEJSA-N 425.960 4.610 30 1 IJEF CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2C3=O 255251714 OEDKYCMBXKTOPW-MBQAFXRHSA-N 442.640 4.980 30 1 IJEF N#Cc1cccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c12 586956278 CUWRTHIOOBLRMB-UHFFFAOYSA-N 434.908 4.506 30 1 IJEF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1 587200671 KUVTWOXHZODMPE-UHFFFAOYSA-N 440.301 4.714 30 1 IJEF N#C[C@H](c1ccc(Br)cc1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546498 OEMZLGOROAMBHQ-PERKRYKHSA-N 436.261 4.792 30 1 IJEF CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]21C 2356689998 IMWVEUCCUSPCTH-LAHWHWRHSA-N 430.629 4.862 30 1 IJEF N#Cc1cc([C@@](O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F 49071891 DXRCWRDHBIVBIS-OAQYLSRUSA-N 429.348 4.974 30 1 IJEF CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)[C@@H](C)CC)n(C)n1 103175090 LZWKNXLCDMJWKP-SFHVURJKSA-N 444.535 4.862 30 1 IJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 103993945 NRWDUODTJPEVGR-WGHLLWIJSA-N 447.487 4.799 30 1 IJEF C[C@@]1(c2cccc(F)c2S(C)(=O)=O)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963190381 NHCUDCXFOVZVMH-NOZRDPDXSA-N 434.536 4.616 30 1 IJEF CC[N@@+]1(CC2CC2)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772578638 FYLNOJUFLOQZLF-SANMLTNESA-O 433.985 4.650 30 1 IJEF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1ccncc1 1857586218 DACKLNRUUJSTJT-BJKOFHAPSA-N 442.494 4.668 30 1 IJEF CN1C(=O)N(C)[C@@H]2[C@@H]1N=C(SCc1ccc(Cl)cc1)N2/N=C/C=C/c1ccccc1 1857753402 WOXBZPMTFJECAI-OJMWPXLOSA-N 439.972 4.593 30 1 IJEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C=O)c1 28347989 NSEVAJAIYPKQON-HHHXNRCGSA-N 432.483 4.949 30 1 IJEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(C)=O)[C@](C)(COC(C)=O)[C@H]1C[C@@H]3OC(C)=O 34265008 FJRCOIRAPBLBBP-BWDXDLCNSA-N 446.584 4.602 30 1 IJEF CN(C)c1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 96176430 IVBYLLWONIUCLY-QFIPXVFZSA-N 445.519 4.923 30 1 IJEF C[C@H](c1cccc2ccccc12)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13472976 VTSXTPMKHFFGTJ-OAEOJWKDSA-N 446.572 4.783 30 1 IJEF CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@@]21C 119295482 WDGGOKUICSKRHH-ZTLCDWFCSA-N 446.672 4.852 30 1 IJEF in-man N#Cc1nc(Cl)cc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c12 587165199 MKDNBLXJDHBYDK-UHFFFAOYSA-N 443.873 4.959 30 1 IJEF O=C(O)c1cccc2c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)F)[nH]c12 587637706 OIARQWWROFPKRQ-UHFFFAOYSA-N 425.178 4.901 30 1 IJEF COc1ccccc1[C@]1(c2cccc(C#N)c2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962621706 HRWBVQPMXATORO-XRHLQHRESA-N 428.532 4.752 30 1 IJEF C=C(C)COCCNc1ccc([C@@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962731984 VNBGIUVALYEQID-JTHBVZDNSA-N 432.486 4.600 30 1 IJEF CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]c(C#N)cc3c2C1 13832105 KVMRAZYLDHPBOZ-OAQYLSRUSA-N 448.611 4.564 30 1 IJEF CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1 34636895 SKVGYSCPLWDVIQ-FTJBHMTQSA-N 445.588 4.525 30 1 IJEF Cc1ccc(OC(F)(F)F)cc1[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962718946 YZJPHSAZBKSHFB-HZPDHXFCSA-N 437.311 4.740 30 1 IJEF COC1=C(O)C(=O)/C(=C(\O)[C@H]2CC=C(CCC=C(C)C)C[C@H]2c2ccccc2)C(=O)C1=O 1857747208 XRHXTEBYWMFWMS-SXMUIAOJSA-N 436.504 4.802 30 1 IJEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356321954 IIAUCUILGPRUPX-RJBTWOJNSA-N 439.625 4.539 30 1 IJEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccccc1F)C=CC2=O 28567620 LLVGAAZTEVHDTH-KBIYZBTBSA-N 426.484 4.875 30 1 IJEF N#C[C@H]1[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1 95798472 YCVPOIPDKZIJEU-CCDWMCETSA-N 431.511 4.642 30 1 IJEF Fc1ccc(-c2n[nH]cc2/C=N/n2c(OCc3ccccc3Cl)n[nH]c2=S)cc1 103281894 CPTRIEUVLMGHIJ-AUEPDCJTSA-N 428.880 4.584 30 1 IJEF N#Cc1cc(Cl)c2[nH]c(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)nc2c1 587170185 LNJASTLPEFNCBN-UHFFFAOYSA-N 432.889 4.756 30 1 IJEF Fc1cnccc1-n1cc(-c2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)nn1 1857635931 KUVHVQQUGPHAET-UHFFFAOYSA-N 442.298 4.692 30 1 IJEF CC(C)=CC(=O)[C@@H](O)c1ccc(-c2ccc(C#C[C@H](CO)C(=O)CC(C)C)s2)s1 2356590332 KLLLXYVPHILUNY-WAIKUNEKSA-N 430.591 4.621 30 1 IJEF C[C@H](NC(=O)C(C)(C)Nc1ccnn1C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 45253354 HCXWHOQYHTVJCF-HTAPYJJXSA-N 449.986 4.667 30 1 IJEF C/C(=N\OC(=O)[C@@H]1CCCN1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 84690281 KXVQYBBBDMPNTM-BNMSKYSASA-N 426.601 4.806 30 1 IJEF COC(=O)[C@@]1(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)cc(Cl)c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c1nc2cc(Cl)nc(C#N)c2[nH]1)c1cccc(Cl)c1 587072547 YLQXHKSXNVCJEI-ZDUSSCGKSA-N 432.311 4.945 30 1 IJEF N#Cc1ccc(CN2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587348384 WLWCYJBRDXPSDV-RUZDIDTESA-N 442.490 4.797 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2ccncc2)cc1 587886007 IGSRXMBMPPEUGN-UHFFFAOYSA-N 425.315 4.678 30 1 IJEF C=C(C)[C@@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)-c2c(O)cc(O)c(O)c21 13373146 ZIYAGIMFLYOZDS-LBPRGKRZSA-N 434.444 4.682 30 1 IJEF endogenous,in-man C=C(C)[C@H]1Cc2c(oc3cc(O)cc(O)c3c2=O)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3 13373269 UIBUSXFOXNXBAR-CYBMUJFWSA-N 434.444 4.682 30 1 IJEF biogenic COc1ccc(NN=C(C(C)=O)c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586987178 KYYKSNPJOFFISC-UHFFFAOYSA-N 437.455 4.566 30 1 IJEF C=CCN(c1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1 621439780 XOEFASSETBFDGP-IUKKYPGJSA-N 444.572 4.762 30 1 IJEF CCCCCCCCCCCCCCCC(=O)NC[C@H]1C[N+](C)(C)C[C@H](CC(=O)O)O1 43328193 UTNAVGQVJRZGPJ-GOTSBHOMSA-O 441.677 4.902 30 1 IJEF 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)O)C[C@H](O)C[C@@H]1O 59207598 WFZKUWGUJVKMHC-OIOIFAHSSA-N 432.645 4.676 30 1 IJEF in-vitro CCCCc1ccc(-c2cn([C@@H]3COC4=C(Cl)C(=O)C(=O)c5cccc3c54)nn2)cc1 96934580 LNZYKDXGDQVOPE-LJQANCHMSA-N 433.895 4.580 30 1 IJEF C=C1[C@H]2C[C@H](OC(=O)c3ccccc3)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O 103144691 UVEPQBWSJVZNTM-ABVDSKQFSA-N 438.564 4.846 30 1 IJEF COc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 113720430 MLRLUDWLRDYPCT-NRFANRHFSA-N 432.476 4.865 30 1 IJEF CC(C)C(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 137516690 QYEJZXNEUPRUDH-WRWCLGNZSA-N 446.672 4.755 30 1 IJEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]2(O)/C=C\I 253700425 KIUMLVBHJJIUCE-PDEKXCABSA-N 426.338 4.808 30 1 IJEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21C=C[C@H](c2ccccc2)C1 261121433 JOPWYSAFJDSBLE-MXSCXNJPSA-N 432.527 4.856 30 1 IJEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)C(=O)c2ccc(O)cc2O)c1O 14711594 NYHVTLRKAYFBIT-HNNXBMFYSA-N 440.492 4.674 30 1 IJEF biogenic C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)OCC(=O)OC(C)(C)C)C[C@@H](O)C[C@@H]1O 40762775 VQCWUCOXBMIMBT-ZTXJXURKSA-N 446.628 4.874 30 1 IJEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)OC)cc2)c(Cl)c1Cl 40935460 HYSBADXAEKBLTL-UHFFFAOYSA-N 436.291 4.946 30 1 IJEF CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1O 587880599 TVBHPWFSXHYJRV-UHFFFAOYSA-N 435.307 4.615 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2nc(C(=O)O)cs2)c1 587897542 IPMNQXYSVUAUFX-UHFFFAOYSA-N 445.327 4.526 30 1 IJEF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cc(B2OC(C)(C)C(C)(C)O2)ccc1[N+](=O)[O-] 963226181 GWFCHNOYRVMNBJ-GAJHUEQPSA-N 436.361 4.640 30 1 IJEF COc1cc(C#N)ccc1[C@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772638082 RTPRAIIYHYRDDS-NRFANRHFSA-N 441.409 4.816 30 1 IJEF N#C[C@H]1[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1 95603395 YCVPOIPDKZIJEU-SDHOMARFSA-N 431.511 4.642 30 1 IJEF CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C4CC4)ccc3n2C2CCC2)nc1 96907016 KRHDJRLGGWZTJW-UHFFFAOYSA-N 434.565 4.864 30 1 IJEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21C=C[C@@H](c2ccccc2)C1 169700379 JOPWYSAFJDSBLE-XTBZXYEFSA-N 432.527 4.856 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2ccc(Cl)cc2[N+](=O)[O-])N1 587692040 ANHAVTGAYDVKTD-WZPYMONGSA-N 441.684 4.708 30 1 IJEF COC1=C(C(C)(C)C)C(=O)[C@]2(c3c(F)cccc3C[C@H]3CCCN32)[C@@H](C(C)(C)C)C1=O 963109741 PXHZPJZASLFLQV-BZNJZZLASA-N 427.560 4.802 30 1 IJEF CC[C@@H]1CC[C@H](C2=C[CH+]N=C2)[C@@H]([C@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 85624654 CDEQJKOVBOIAJW-FHJKJHCTSA-O 440.560 4.839 30 1 IJEF biogenic,in-vitro C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)[C@@H](C)C[C@H](C)C[C@@H](C)CC)CC[C@@H]1C 169313689 CVLZBOJHINAXHY-GWXJSCICSA-N 432.601 4.628 30 1 IJEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccco2)[C@@]13C(=O)O 169372974 PESZDBFYYZZLPN-UQFWZPLGSA-N 440.536 4.751 30 1 IJEF COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]cnc3c2)c1O 299822557 RJDLPECNZOYIMY-NGYBGAFCSA-N 425.080 4.553 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(C)(C)C=O)C(=O)c3ccccc32)N1 587832680 ZULGVOVRWXWHRR-ZLOXQWCVSA-N 442.328 4.714 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@H](CNC(=O)OC(C)(C)C)C(=O)O)cc1 587906316 ZYPJFKLWGUERGE-LJQANCHMSA-N 443.927 4.516 30 1 IJEF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2c1 587965234 IMDZJSLFPNBDKY-YPKPFQOOSA-N 447.516 4.577 30 1 IJEF CN1C(=O)N(C)[C@H]2[C@H]1N=C(SCc1ccc(Cl)cc1)N2/N=C/C=C/c1ccccc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c2ccc(O)cc21)[C@H]1CCC[C@H]3C1 2356779943 GTGMOANVOQYGGN-KJHVGUAVSA-N 447.619 4.606 30 1 IJEF C[C@H]1/C=C\C=C/C=C\C=C/C=C\C(=O)C2=C(O)C(=O)C[C@@]2(C)/C=C\C=C\C=C\C(=O)NC1 100303852 OEUMTMCKMRMTAV-FNMUIFMKSA-N 431.532 4.562 30 1 IJEF in-vitro COCCN1C(=O)CC[C@H](c2nc3cc(C#N)cc(Cl)c3[nH]2)[C@H]1c1ccccc1Cl 587061199 LGQDPIPKAUXZMG-YCRPNKLZSA-N 443.334 4.835 30 1 IJEF N#Cc1cc(Cl)c2nc(-c3cccc(=O)n3CCOc3ccccc3Cl)[nH]c2c1 587064515 UVDOEWCYSVYDAY-UHFFFAOYSA-N 425.275 4.649 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)Oc3cc(OCC#N)ccc32)N1 587735688 XEDZHRCZXICTSR-MCMMXHMISA-N 445.332 4.829 30 1 IJEF CC1=C[C@H](CNCc2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356876687 ZNOOHQHIVMTYDM-YTFSRNRJSA-N 444.583 4.529 30 1 IJEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2Br)s1 12339928 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O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1 3952651 HJGKFMWWLXXTPM-MOSHPQCFSA-N 448.346 4.914 30 1 IJEF CC1=C2[C@H]3OC(=O)[C@]4(CC(c5cc(Cl)ccc5Cl)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906651 DVFSLOJTXTUQRM-DRYCXKJXSA-N 432.303 4.654 30 1 IJEF CCCCCCOC(=O)[C@]12O[C@@]1(CC=C(C)CCC1=CCN=C1)C(=O)c1ccccc1C2=O 2356858307 SYPMAFZKTAXZAX-SVBPBHIXSA-N 449.547 4.824 30 1 IJEF O=C1C=C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@]2(Cc2ccccc2)CC1 28953635 TYWKLNWWKKALNZ-QFIPXVFZSA-N 449.494 4.618 30 1 IJEF COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)ccc1O 40392753 HXZZOJOGBWUNRW-VZUCSPMQSA-N 443.908 4.751 30 1 IJEF Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)[C@@H]3CCC[C@@H]2C3=N/N=C2/NC(=O)CS2)cc1 169295856 PNQFQCMWZLKRJX-SQOUVECCSA-N 432.593 4.680 30 1 IJEF C[C@H](C=O)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356345554 USFJGINJGUIFSY-SWJPZHSASA-N 434.661 4.589 30 1 IJEF Cc1ccc([C@@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2ccco2)o1 100447228 BMFURDNCMBCAMD-LYHOESIGSA-N 442.265 4.565 30 3 IJEF CCCCNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2 14958252 IXJVGFGPNKHQNK-UHFFFAOYSA-N 444.923 4.799 30 1 IJEF COCc1ccccc1C#CC#Cc1cc(CN(C)C)sc1C(=O)C#CC#CC(C)(C)C 40972785 LIJHHQHGEUKBRT-UHFFFAOYSA-N 441.596 4.595 30 1 IJEF C=C1[C@H](OC(C)=O)CC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O 238782207 CVZYEJSLQCOUNP-KNSWWOSFSA-N 446.584 4.910 30 1 IJEF CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@H]12 299804525 XOWMGPADTDPJHZ-QPFAZQEKSA-N 428.594 4.708 30 1 IJEF N#Cc1cc(Br)c2[nH]c(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)nc2c1 586914994 DXDYCNBPEAMNOP-UHFFFAOYSA-N 434.249 4.965 30 1 IJEF C=CCN(C[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)C(=O)OCc1ccccc1 587741101 LRLWBQJKLZKPAC-BTYIYWSLSA-N 447.348 4.988 30 1 IJEF N#Cc1c(-c2cccc(NC(=O)CCN3CCCCC3)c2)cc(-c2ccccc2O)nc1O 13488196 MKFWAPVZUORWHA-UHFFFAOYSA-N 442.519 4.513 30 1 IJEF COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC[18F])c(OC)c2)cc1OC 102057466 ITLCVSCNEORFOE-XBROCWTDSA-N 427.459 4.798 30 1 IJEF C=C(NOC(=O)OCC)[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587749325 OBINJVUUXHMVDG-ASSNKEHSSA-N 449.320 4.557 30 1 IJEF N#CC[C@@]1(c2cncc(Br)c2)c2ccsc2CCN1Cc1cccnc1 962996523 JTFVTCHARKRUEL-HXUWFJFHSA-N 425.355 4.516 30 1 IJEF CCCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@@H](O)CC(=O)NC1=C[C@@](C)(CC)OC1=O 2356753292 KCCAZFOVTBAVFU-PCEGQDSGSA-N 447.616 4.874 30 1 IJEF CC[C@]1(c2cccc(Oc3cc(Cc4cnc[nH]4)ccc3C#N)c2)CCCCN(C)C1=O 13523472 BMGIODYUKGDYTO-AREMUKBSSA-N 428.536 4.955 30 1 IJEF N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cc4ccccc4[nH]3)CC1)CC2 26574156 MBVUGYVCCHAKHM-UHFFFAOYSA-N 440.591 4.819 30 1 IJEF COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CCCC#N)C(=O)NC3=O 27710095 RMOMQQHEVARJNN-UHFFFAOYSA-N 436.471 4.635 30 1 IJEF COC(=O)c1ccc(CO[C@H](c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)o1 28348198 LYXNUWUGKPESTK-RUZDIDTESA-N 441.487 4.953 30 1 IJEF Cn1cncc1[C@H](OCc1c[nH]c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 28375319 ZTECIVPBVZJKDW-XMMPIXPASA-N 430.895 4.607 30 1 IJEF C=C(I)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 261170083 STLPLOKZXSOILW-GPBSYSOESA-N 426.338 4.808 30 1 IJEF CC1(C)OB(c2ccc3c(c2)[C@@]2(CCC3)c3ccc(F)cc3C[C@H]3CCCN32)OC1(C)C 963114463 TUGXTDLCVQFSDF-AJTFRIOCSA-N 433.376 4.725 30 1 IJEF CC1(C)OB(c2ccc3c(c2)[C@]2(CCC3)c3ccc(F)cc3C[C@@H]3CCCN32)OC1(C)C 963114465 TUGXTDLCVQFSDF-CUNXSJBXSA-N 433.376 4.725 30 1 IJEF COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)C[C@@](C)(O)C4)cc12 1857616464 FVGUKPOYBXSMGS-BXKMTCNYSA-N 432.911 4.852 30 1 IJEF C=C1[C@H]2CC[C@]3(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=C(C)[C@@H]23)CC[C@@H](C)CC[C@H]1OC(C)=O 2356615388 CVZYEJSLQCOUNP-MBNRUBSASA-N 446.584 4.910 30 1 IJEF Cn1cncc1[C@@](O)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3ccccc3)c2o1 40898226 OCDYJHKSCLBYLE-MHZLTWQESA-N 430.467 4.861 30 1 IJEF N#Cc1cc([N+](=O)[O-])ccc1-n1nc(-c2cccc(Cl)c2)n(C[C@@H]2CCCO2)c1=S 45210066 RTXJLOUJDZBPKY-KRWDZBQOSA-N 441.900 4.683 30 1 IJEF CCCCN(C)CC#Cc1ccc(-c2ccc3[nH]c(C)c(Br)c(=O)c3c2)cn1 45230354 UZXDQJAIVWFJJG-UHFFFAOYSA-N 438.369 4.744 30 1 IJEF COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4Cl)cc3)c(=O)oc12 95560639 ZFQHYPWXOZXJOE-MDZDMXLPSA-N 432.883 4.687 30 1 IJEF CCCc1c(O)ccc2c1O[C@@H](c1cn(CCC#N)nc1-c1ccc(OC)cc1)CC2=O 587475336 MKKKCJQTUHLPSS-HSZRJFAPSA-N 431.492 4.837 30 1 IJEF C#C[C@@]1(c2ccc(Br)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587555209 FVUXGFUBUFPSMR-KNQAVFIVSA-N 439.236 4.784 30 1 IJEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1C#Cc1cccc(O)c1)c1ccc(C#N)cc1 13554072 RFDWGJYINANKTJ-NDEPHWFRSA-N 444.494 4.575 30 1 IJEF CC(C)c1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(C#N)cc2)CC1 40952640 IJMJZSNLRMYGOM-UHFFFAOYSA-N 432.612 4.680 30 1 IJEF in-vitro N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2 299847264 ZZAIPBCEUCKJJK-QOFSWEROSA-N 431.555 4.834 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(N3CCCC3)cc2)N1 587765584 KGKNFJDNLNAJFQ-IVZQSRNASA-N 428.349 4.880 30 1 IJEF CCN1C(=O)/C(=C\c2cc(C#Cc3cc(Cl)ccc3OC)ccc2O)SC1=S 587921110 SSGKNJMPKSHSAD-XDHOZWIPSA-N 429.950 4.675 30 1 IJEF Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(C#N)c3)n3c2CCO[C@H](CF)C3)ccn1 1772603887 BMFSKNNNHYWJQB-QGZVFWFLSA-N 446.404 4.602 30 1 IJEF Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1C#Cc1cc(-c2cnn(C)c2)c[nH]c1=N 1857540263 JKGXJVABIGLWCA-UHFFFAOYSA-N 441.922 4.509 30 1 IJEF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 587040718 AUBTVRSYDCQUIJ-GOSISDBHSA-N 446.454 4.740 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OC(F)(F)F)ccc1[N+](=O)[O-] 587892072 XNAFVBWJBFFXFI-UHFFFAOYSA-N 447.196 4.511 30 1 IJEF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc(NC(=O)c2cc(-c3ccncc3)[nH]n2)c1 1772654613 AYBVGMTUTNOPAK-RMKNXTFCSA-N 439.431 4.528 30 1 IJEF CCc1cccc(-c2nc(CNc3ccc(C#N)cc3)[nH]c2C2=CC=C3OCO[C@@H]3C2)n1 45317700 OAVLZKVLGCTSPK-JOCHJYFZSA-N 425.492 4.562 30 1 IJEF C=CCc1ccc(Oc2ccc(/C(=N/O)N3CCN(c4ccccc4)CC3)cn2)c(OC)c1 72141207 GTMSXNWWPABRKR-SGEDCAFJSA-N 444.535 4.569 30 1 IJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12 82052946 WXTDWTMLFMQYPE-FYEJASGKSA-N 444.015 4.938 30 1 IJEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@H](C(=O)OCC)[C@@H]1C#Cc1cccc(C)c1 169715375 SSFJRWAXWYVOAE-GOTSBHOMSA-N 429.516 4.591 30 1 IJEF CCCCCCCCCC[C@H]1C(=O)O[C@@H]1CCCCCS(=O)(=O)CCCN(C)C 201549233 OPPMRHKMRYYFNW-FGZHOGPDSA-N 431.683 4.986 30 1 IJEF CCOC(C)(OCC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884623 OQPCYYWTTSXZQH-UHFFFAOYSA-N 434.363 4.950 30 1 IJEF COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]3CC=C(C(C)=O)[C@H](C=O)[C@]3(C)C(=O)C[C@H]12 2356640517 FSJDOSKYUBIXLN-VNCMGKEISA-N 442.596 4.718 30 1 IJEF C=CCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccnn2-c2ccccc2)cc1 13864534 UGYNCIUGKJJUTN-UHFFFAOYSA-N 429.545 4.996 30 1 IJEF O=C(Nc1ccc(F)c(F)c1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68574679 DTLIKORJJUGXSM-MRVPVSSYSA-N 441.143 4.938 30 1 IJEF biogenic C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)OC(C)(C)C)C(=O)/C=C/C(=O)O1 72175194 LPLAACNLNHQITO-CQMOJKFWSA-N 438.561 4.602 30 1 IJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)c(Br)c1 104027230 CZCKMERMPMYMSR-GFXBCDTMSA-N 426.266 4.736 30 1 IJEF CC(C)CC(=O)c1c(O)cc2c(c1O)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O 205777891 XJNGWIWWMVHPRG-MRXNPFEDSA-N 428.525 4.917 30 1 IJEF COc1ccc([C@@](C#N)(CCCN2CCC(N3CCCCC3)CC2)C(C)C)cc1OC 299838203 MGFSDSPFKNNQNC-AREMUKBSSA-N 427.633 4.852 30 1 IJEF N#Cc1cc(Br)c2[nH]c(CCn3ncc4cc(Br)ccc43)nc2c1 587002747 NIDWQAALIITNMM-UHFFFAOYSA-N 445.118 4.552 30 1 IJEF CC(C)c1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n[nH]1 587883195 AEEQLGKZIHIYIW-UHFFFAOYSA-N 427.335 4.612 30 1 IJEF N#Cc1cccc(C[C@@H](NC(=O)c2coc(-c3cccc(-c4ccccc4)c3)c2)C(=O)O)c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c1cc(N/N=C2/C(=O)Nc3ccccc3C2=O)c(OC)cc1N=Nc1ccccc1 263591920 JUUMQWJCCOJYSN-LPNNOLGQSA-N 429.436 4.722 30 3 IJEF N/C(=N\CCCc1c[nH]cn1)NCC[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1 13816388 VZJQWRAJEFEHEY-IBGZPJMESA-N 430.383 4.776 30 1 IJEF C=C1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119280079 VCEIEQKXIVAQBX-QDQUFEAYSA-N 430.629 4.685 30 1 IJEF in-man N#Cc1cc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2cc1C#N 587007724 OFPIXGHGMDBKSI-UHFFFAOYSA-N 446.264 4.505 30 1 IJEF C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccco3)C=C2C1=O 13817180 FUAYWBMACVPWSZ-VWLOTQADSA-N 449.528 4.652 30 3 IJEF C[C@H]1CCC[N+]1(C)CC(=O)c1ccc(-c2ccc(C(=O)C[N+]3(C)CCC[C@H]3C)cc2)cc1 27657227 VZVYOTUPBUMWMH-XICVLRSMSA-N 434.624 4.977 30 1 IJEF CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CNC2CCCCC2)c(OC)c1 44281180 NUVVKQGLRPVPMX-HSZRJFAPSA-N 448.648 4.724 30 1 IJEF C[C@@]1(c2ccc(C#N)cc2OCC2CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572148 OCMSSCSOPKBTGB-OZXSUGGESA-N 427.456 4.930 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccc(Cl)cc2[N+](=O)[O-])N1 587692038 ANHAVTGAYDVKTD-QKYSMQOASA-N 441.684 4.708 30 1 IJEF Cc1cccc2c1[C@H](c1c(F)cc(F)cc1C#N)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963905040 UMRUSXWZVOIFSS-VGOFRKELSA-N 442.462 4.871 30 1 IJEF CC=C(C)C(=O)OCC(C)=CC(=O)O[C@@H]1CCC2=C(O)C(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C 2356549733 JCOHWGZUTSZMSX-FLPMJASOSA-N 430.541 4.911 30 1 IJEF COc1cc(Nc2c(C#N)cnc3ccc(C#Cc4cccnc4)cc23)cc(OC)c1OC 14945484 LHQRFZAHLAINLJ-UHFFFAOYSA-N 436.471 4.671 30 1 IJEF Cc1ccccc1C1(C#N)CCN(CCCNC(=O)[C@H](c2cccc(F)c2)C(C)C)CC1 29389944 IDZICZAULARHJJ-VWLOTQADSA-N 435.587 4.937 30 1 IJEF N#Cc1c(-c2cccnc2)cc(-c2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)nc1N 45286405 QYIOLCDVSQJNQP-UHFFFAOYSA-N 432.439 4.743 30 1 IJEF Cc1nc(C)n(-c2ccc(Nc3cc(-c4ccn(-c5cccc(C#N)c5)n4)ccn3)cc2)n1 71420781 JDLPDCWBWOWIGX-UHFFFAOYSA-N 432.491 4.747 30 1 IJEF C[C@@H](C[C@H](NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)NCC#N)c1ccccc1 82065305 JLDRUDUNIHLMKQ-UUOWRZLLSA-N 445.950 4.939 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118936812 XLHFBXMTUNORSV-DKZURTCYSA-N 430.629 4.685 30 1 IJEF endogenous,in-man Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12 299820096 GVVVKNSBSBPROI-UHFFFAOYSA-N 446.474 4.591 30 1 IJEF COc1cc([C@H](CC=C(C)C)OC(=O)C=C(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299833307 RMKGHYFVGRQVJY-IMSPSDRLSA-N 428.485 4.537 30 1 IJEF N#Cc1cccc(C[C@@H]2CCC[C@]3(C2)c2ccccc2C[C@]2(C4CCC4)C(=O)NC(=O)N32)c1 962662917 JCSAEEDNLFOBBF-IIZLTXOPSA-N 439.559 4.833 30 1 IJEF C[C@H]1C[C@@](O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)C[C@@H](C)O1 1772574700 NIOJWICFLBSISX-KQESFQHQSA-N 448.567 4.902 30 1 IJEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=NO)[C@@]2(C)[C@H]3CC[C@H]2[C@@H](C)OC(C)=O)C1 1857626353 PWYZUSCUVUESPE-VSYOEZHOSA-N 433.589 4.969 30 1 IJEF C=C1[C@H]2CC[C@@]3([C@H]1O)[C@@H](C2)[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1C[C@H]3OC(=O)C=C(C)C 2356634514 GJBZMWJNVIFUKU-ZWMBHNCXSA-N 430.585 4.587 30 1 IJEF CCCCOC1=C(OCCCC)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587790020 DQUCBDCLKJIZQI-YEJXKQKISA-N 440.353 4.745 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccn(-c3cc(C(=O)O)ccn3)n2)cc1 587906446 GGNFJPDVLGNIJO-UHFFFAOYSA-N 429.863 4.694 30 1 IJEF C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(OCC)[C@@H]1C5 28522444 DGQGMYGYVZPSDF-GBQNYCKYSA-N 442.559 4.567 30 1 IJEF N#Cc1cc2nc(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)c(NC3CC3)nc2cn1 144399958 MFIFAPAXXHYXQB-NRFANRHFSA-N 438.457 4.676 30 1 IJEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(F)c(F)cc1Cl 473201088 VPJYGSUSSZANDZ-UHFFFAOYSA-N 439.802 4.617 30 1 IJEF N#CC[C@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540799 RDHYBUFRDJTQLX-SIKLNZKXSA-N 436.261 4.925 30 1 IJEF Nc1ccc(Sc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)nc1 587896925 RNOCIOXDYHSELI-UHFFFAOYSA-N 442.371 4.832 30 1 IJEF CSc1ccc([C@@]2(CC#N)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963169107 GYTPVCWCXDRFCF-DNVCBOLYSA-N 440.874 4.837 30 1 IJEF CSC1=C(C)C(/C=N/Nc2ccc([N+](=O)[O-])cc2)=C(C)N(c2ccccc2)S1(=O)=O 6004258 GACRJEZHCPBXTP-FYJGNVAPSA-N 444.538 4.711 30 1 IJEF N#Cc1cccc(CN(Cc2cccc(C#N)c2)C2=C[C@@H]3c4ccccc4C(=O)N[C@H]3C=C2)c1 101426418 GYJNMYVFCJEHDH-IZLXSDGUSA-N 442.522 4.782 30 1 IJEF NC(=S)NN=C1[C@H]2CCC[C@@H]1[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 169298725 FYFKRWADMFHLDK-WTLGNFPFSA-N 433.408 4.985 30 1 IJEF CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 255273234 VLVFQEPKPIFGQX-NVHRXXRXSA-N 432.645 4.798 30 1 IJEF N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)cc2C#N)cc1Cl 473228972 YXYWWLQVPCEPBN-UHFFFAOYSA-N 445.287 4.725 30 1 IJEF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2c1 587187682 JMTMYCIPWFAHEH-OAHLLOKOSA-N 432.505 4.666 30 1 IJEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC(F)(F)F)c1 587892391 RLWUKBPWCJVMKN-UHFFFAOYSA-N 432.225 4.611 30 1 IJEF COc1ccc(C(=O)O)cc1/N=C/c1ccc(/C=N/c2cc(C(=O)O)ccc2OC)cc1 12403158 SENNYYKNRRDCDR-BKHCZYBLSA-N 432.432 4.601 30 1 IJEF CC(=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 27618494 PYQLJWZNYPKLBI-DBHWAPBGSA-N 426.553 4.829 30 1 IJEF CSc1ccc(SC[C@@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1 28023034 LFEYRBFOCQKHGA-GOSISDBHSA-N 426.485 4.781 30 1 IJEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)CC2 100834681 MBVUGYVCCHAKHM-IHRKKFBRSA-N 440.591 4.819 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(C)cc1 104114235 KZMDFRPYKHOFEJ-KNZZBEHHSA-N 437.536 4.934 30 1 IJEF COC1CCC2(CC1)Cc1cc(F)c(-c3cc(F)cc(C#N)c3)cc1[C@@]21N=C(C)C(N)=N1 210670398 WNIDBJOQKWEFFV-GATLKJJBSA-N 434.490 4.619 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Br)c(F)c1F 587892829 DZYYQTOPXOBROO-UHFFFAOYSA-N 447.106 4.939 30 1 IJEF COc1cc(/C=C2\CC/C(=C\c3cc4c(cc3Br)OCO4)C2=O)ccc1O 653762859 WGSHOWULNAQTPU-HKAZRAOBSA-N 429.266 4.722 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](CO)C(C)(C)O)C[C@@H](O)C[C@@H]1O 29551325 UHMSHZFVGABXAS-SALQYNRASA-N 444.656 4.699 30 1 IJEF Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc([C@@H](C)O)c3o2)cc1 45340041 CSMNUDQDBKCIFQ-MRXNPFEDSA-N 427.460 4.746 30 1 IJEF CCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1cccc(Br)c1 104116235 GDTYZIMYCPJSLT-GROYHEBESA-N 434.338 4.888 30 1 IJEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@H](C2=C[C@@H]3O[C@]34C[C@H](O)CC[C@]4(C)C2=O)[C@@]1(C)CCO 2356561591 AYLJFLHYDODBQI-KQWJFAOBSA-N 430.629 4.838 30 1 IJEF C=CC[C@H]1C(C(=O)OCC)=CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1 72139910 RXWZLJITUXQHEC-GOTSBHOMSA-N 425.550 4.565 30 3 IJEF Cc1nc2cc(/N=C3/SCC(=O)N3C(=O)c3ccccc3)ccc2n1Cc1ccccc1 101086931 IFNWURNYVZLXNC-IMVLJIQESA-N 440.528 4.796 30 1 IJEF N#Cc1cc2nc(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)c(NC3CC3)nc2cn1 144400175 MFIFAPAXXHYXQB-OAQYLSRUSA-N 438.457 4.676 30 1 IJEF CC(C)CC[C@@H](O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C=O 153418779 UAPMHAPCINLWOC-KLXYUPRBSA-N 428.613 4.926 30 1 IJEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(I)cc1)CC2=O 587473292 ZOGUZPPXPMXTSY-HXUWFJFHSA-N 447.272 4.724 30 1 IJEF N#CC[C@@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539064 HLIAEWFHNNBOCU-KNQAVFIVSA-N 436.261 4.925 30 1 IJEF CCCCCNC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883033 STZFBQGMWNJIRM-UHFFFAOYSA-N 431.363 4.624 30 1 IJEF C#CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)C[C@]12NCCc1nc3ccccn3c12 962989191 ZJOGZOAHILQXMF-OHAJYJCWSA-N 443.591 4.569 30 1 IJEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1coc2ccc([N+](=O)[O-])cc2c1=O 963192488 JNAMOSQIFXHAOU-ZCYQVOJMSA-N 437.455 4.914 30 1 IJEF C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO 42876096 KZKDLDINCJUKQF-XYIXAQQTSA-N 448.688 4.549 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(C)s1 104112389 HIUNURXSHRUQOA-ULHOWOOXSA-N 443.565 4.996 30 1 IJEF COCCOC(=O)[C@H]1C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 138011879 FPCYLUGIMOLHKM-RYGJVYDSSA-N 429.563 4.574 30 1 IJEF CCc1[nH]c2ncc(C#Cc3cc(Cl)ccc3OC)cc2c1I 587917423 JMBSPCXJADVSPX-UHFFFAOYSA-N 436.680 4.792 30 1 IJEF CC(C)C(=O)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3CC[C@]12O 2356646139 QYEJZXNEUPRUDH-MSSONADISA-N 446.672 4.755 30 1 IJEF COc1cc(OC)c(-c2nc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1 40584223 PKSCPHVGIYUITN-VAWYXSNFSA-N 428.444 4.841 30 1 IJEF CCCCCCCCCCCCCC[C@H](N)CN(CC(=O)OCC)CC(=O)OCC 43815805 KSAXWNKSXQDQKL-QFIPXVFZSA-N 428.658 4.833 30 1 IJEF COC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)[C@H](O)CC[C@@]13C 85644271 HZEVYBOSABKEMZ-DPXDLHFZSA-N 430.585 4.731 30 1 IJEF C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)C(C)(C)O)C[C@@H](O)C[C@@H]1O 95626195 BWFQMABKLLTETH-UZEGMWDYSA-N 430.629 4.884 30 1 IJEF in-man CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 103993298 CLFASRLMVWZNBC-LOKSUBMMSA-N 429.513 4.720 30 1 IJEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2[C@@H]3O 257510615 PEFVSALFOVYKAA-OOPXKRNCSA-N 444.656 4.772 30 1 IJEF endogenous,in-man CC(C)(C)[C@H]1COC(c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)=N1 587878882 BWNACTDUKXJEIT-OAQYLSRUSA-N 443.374 4.895 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1CN1CCCCC1 587893390 RASQPAJKTRXHCD-UHFFFAOYSA-N 433.354 4.829 30 1 IJEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962957045 NPTVQCUXHJPBIF-QFIPXVFZSA-N 445.485 4.662 30 1 IJEF CCCCCCC#Cc1ccc(CO[C@H]2CN[C@H](C(=O)NCc3ccc(F)cc3)C2)cc1 1857750456 JJMYGNOWBYVDSL-FTJBHMTQSA-N 436.571 4.711 30 1 IJEF C=CCN(CCCCc1ccccc1)CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O 26403007 HODWVCDWQNMTAI-UHFFFAOYSA-N 448.607 4.960 30 1 IJEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC(=O)OC)n(C)c1=O 28952587 NLPISQRRSZIDQO-CRAMIIOFSA-N 430.545 4.549 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N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc2c1 586961432 RGRNVVJHCVTGPV-YSGRDPCXSA-N 440.956 4.782 30 1 IJEF COc1cccc2cc3c(nc12)[C@](c1ccc(C#N)cc1)(c1ccc(Cl)nc1)NCC3 963032364 IHKTXYNTXRQGDO-VWLOTQADSA-N 426.907 4.601 30 1 IJEF Cc1cnc(C(C)(C)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C4CC4)n2C2CC3C2)o1 1857577732 IAXMTTOIYPZWFX-UHFFFAOYSA-N 426.520 4.584 30 1 IJEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H]3O[C@H]3[C@]12C)C(C)C 2356306928 LCSOPIBBIPVMLB-WRMFXLDSSA-N 446.672 4.564 30 1 IJEF C=C(C)[C@@H]1C[C@@H]2CC[C@]3(C)[C@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@]3(O)[C@]23O[C@@H]3[C@@H]1O 2356694186 WZVVIQCDVXFOSY-PNLUNERRSA-N 433.592 4.634 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C[C@]3(C[C@]12C)C(=O)[C@]1(C)CC[C@H](O)C[C@@]1(O)[C@H]3C=O 2356724960 FGACGNLWEYMSOL-OLMZWEOZSA-N 444.656 4.964 30 1 IJEF C=C(C)[C@H]1Cc2c(oc3cc(OC)cc(O)c3c2=O)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3 13373267 CNWSDOLXOOXOCZ-CQSZACIVSA-N 448.471 4.985 30 1 IJEF endogenous,in-man CCCCCCCCC[C@@H](O)C1=C[C@@H](OC(C)C)O[C@H](COC(=O)C(C)(C)C)C1=O 43552944 XJZMDDUAAWCFFL-NJYVYQBISA-N 426.594 4.723 30 1 IJEF CC[C@@H](C)NC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc(C#N)cc1 82158887 IWZBMKCDRYSIRF-MRXNPFEDSA-N 433.943 4.852 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119279839 VCEIEQKXIVAQBX-WSFMAGTHSA-N 430.629 4.685 30 1 IJEF in-man COCCOC(=O)[C@@H]1C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 138012173 FPCYLUGIMOLHKM-CDHQVMDDSA-N 429.563 4.574 30 1 IJEF C/C1=C/[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3C[C@@H](O)[C@@H](C)C[C@@H](OC(=O)c3ccccc3)C1=O)C2(C)C 169355229 NSBCJLAQWOWSBG-VIPBHCRPSA-N 440.580 4.728 30 1 IJEF C#CCOc1c(CC=C)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587796697 UNRBPGJPZXISTF-JLCFBVMHSA-N 444.344 4.961 30 1 IJEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@H](C2=C[C@@H]3O[C@]34C[C@H](O)CC[C@@]4(C)C2=O)[C@]1(C)CCO 2356561594 AYLJFLHYDODBQI-XZDFNBKQSA-N 430.629 4.838 30 1 IJEF C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356710999 CRCTVUFFBCIURJ-LNQDFOMTSA-N 432.645 4.798 30 1 IJEF COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2O)cc1O 45351799 QFXDZJSWQJREBO-WOJGMQOQSA-N 436.460 4.556 30 1 IJEF N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CO[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl 58568502 UBESEYXEUQPQOS-GOTSBHOMSA-N 447.853 4.913 30 1 IJEF COc1c(C(=O)NCC(C)(C)CC2=C(O)C(=O)c3ccccc3C2=O)ccc2ccccc12 82151659 CKLXVWCACRBDTL-UHFFFAOYSA-N 443.499 4.886 30 1 IJEF COc1ccc(CO/C(O)=C2\C(C)=NC3=C(C(=O)CCC3)[C@H]2c2ccc(O)c(OC)c2)cc1 103544738 SPFWWFARPCWRQS-JRFDGAOCSA-N 449.503 4.961 30 1 IJEF CC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[nH]c(-c2ccncc2)c1C 587890483 JBZCYYSNNZFOSA-UHFFFAOYSA-N 440.330 4.605 30 1 IJEF COC(=O)c1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1 587899084 ROQJXNVJSBMMNP-UHFFFAOYSA-N 432.328 4.705 30 1 IJEF CNC(=O)COc1c(C)cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1C 963190549 FXRDOQKBAVSYDI-AHKZPQOWSA-N 439.559 4.641 30 1 IJEF CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(OC(C)=O)=C3C2=CO1 2356641115 DHKQPIFUIWJXRK-SPSFWMDKSA-N 430.884 4.541 30 1 IJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1coc2ccccc2c1=O 102980321 AAUGCZOLWOMGOC-VLBGROSNSA-N 439.533 4.898 30 1 IJEF N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c4cnccc34)c2=O)c1 103265940 LFPVKYVDUAEZML-UHFFFAOYSA-N 445.788 4.504 30 1 IJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OC)c(OC)c1 104019786 KLYCENWUJFKPHB-KIJZHVTOSA-N 425.868 4.939 30 1 IJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(O)(C(F)(F)F)C(F)(F)F)N1 587712099 ZLIZYEWTUBBLQH-JVXZTZIISA-N 438.181 4.583 30 1 IJEF COC[C@H](OC(C)C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884115 FYOODQAAMMIHIR-QFIPXVFZSA-N 434.363 4.816 30 1 IJEF CCCCOCCNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885896 GDAAQZOBUUVRFH-UHFFFAOYSA-N 433.379 4.932 30 1 IJEF Nc1ncc(Sc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)s1 587898345 GOWJJNZAYASIMB-UHFFFAOYSA-N 448.400 4.894 30 1 IJEF COc1cccc([C@@]2(C[C@@H](C#N)c3ccc(F)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962909440 XHSHROKXVBFKRV-QFMFQJCFSA-N 448.469 4.513 30 1 IJEF CC1(C)COB(c2ccc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2)OC1 963197254 SHFILKMONLPFEX-SVBPBHIXSA-N 436.364 4.667 30 1 IJEF CCc1cc([C@@](C#CC2CC2)(OCc2cc(OC)cc(OC)c2)C(F)(F)F)c(=O)[nH]c1C 26838904 OJWOUYDSORQFOY-HSZRJFAPSA-N 449.469 4.651 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 42877332 ALTRINCJVPIQNK-VIBADNOWSA-N 428.613 4.605 30 1 IJEF O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(OC(F)(F)F)c2)c1O 66098315 CRZJOWGXXWBYFY-SNAWJCMRSA-N 431.160 4.648 30 1 IJEF CN(C)CCOC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1 103290014 VXYBEIXZJGRJPA-UHFFFAOYSA-N 449.599 4.940 30 1 IJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 103993939 NRWDUODTJPEVGR-MATQAOQPSA-N 447.487 4.799 30 1 IJEF C=C1[C@@H](CCc2ccoc2)[C@]2(C)CC[C@@H](OC(=O)CC)[C@@](C)(COC(=O)CC)[C@H]2C[C@H]1O 299856575 CUHKOAFJTHFXAE-BQFZYXLFSA-N 446.584 4.847 30 1 IJEF CC(C)(C)OC(=O)c1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587875672 ZJWORAAJOBCIPV-UHFFFAOYSA-N 432.347 4.854 30 1 IJEF C#CCn1c(CCCC)nc(Cl)c1[C@H](Nc1ncccn1)P(=O)(OCC)OCC 1857766030 NYTIYYCXMKFCJA-GOSISDBHSA-N 439.884 4.679 30 1 IJEF C=C1[C@H]2C[C@H](OC(C)=O)C(C)=CC[C@H](OC(C)=O)[C@H](C)[C@@H]3CC[C@](C)([C@H](OC(C)=O)C2)[C@@H]13 2356397939 KMKCGFJCBRVWDE-SDQYGNBBSA-N 446.584 4.766 30 1 IJEF CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(C)c2-c2ccccc2)C1 34565780 ACVQEBXNNLXAGR-WOOPDLCSSA-N 430.552 4.701 30 1 IJEF COC(=O)c1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587877347 GAESLUGWQWHRKP-UHFFFAOYSA-N 445.129 4.797 30 1 IJEF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@@]1(CO1)[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1 1772590700 SIVXDUAUZQQTTR-RZDOUPJZSA-N 437.555 4.856 30 1 IJEF COc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1C 45375227 FZVUSQZMCWMVEM-LRHXISMSSA-N 426.513 4.810 30 1 IJEF C=CCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(S)nc(O)c32)cc1OC 103895672 LOSUCNAJBLEBTR-KRWDZBQOSA-N 439.537 4.894 30 1 IJEF CC(C)=CC(=O)OCC[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 169372986 SZDYTFWLESPKAK-VQUSPXLISA-N 428.569 4.811 30 1 IJEF C#CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]3[C@H](C)CCC(=O)O)[C@@H]2[C@@H]1O 299847789 FLQZMKNYBMRYOS-XEGLPZARSA-N 430.629 4.727 30 1 IJEF CCOC(=O)C[C@@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340018 TVXDVUWJDHECCD-RSXGOPAZSA-N 445.446 4.611 30 1 IJEF N#CCc1ccc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893101 UHIGHCIRTGBTCI-UHFFFAOYSA-N 425.237 4.789 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1[N+](=O)[O-])CCN(C(=O)OC(C)(C)C)C2 587908311 YSFBEMNYMVIIGA-UHFFFAOYSA-N 442.899 4.950 30 1 IJEF COc1cc(/C=C/C(=O)/C=C/c2ccccc2Cl)ccc1OCCCN1CCOCC1 653761921 TUNXXZJYJLCBET-PPZOTWNKSA-N 441.955 4.745 30 1 IJEF CC/C(=N\OC)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 28702575 XYTJOTIBVYKENU-SLYKPICWSA-N 436.508 4.927 30 1 IJEF COc1ccc2c(C)c(CCc3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c(=O)oc2c1C 586918640 PFIRPSLIQCPKNC-UHFFFAOYSA-N 441.409 4.970 30 1 IJEF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc(C#N)cc(Br)c2[nH]1 587198610 NMPRKXHMRBNNEN-UHFFFAOYSA-N 446.308 4.723 30 1 IJEF CCCCCCCCCCOc1cc2c(=O)c(C(=O)NCCOC)c[nH]c2cc1OCC 653838699 BZWYYNZIFLAXCG-UHFFFAOYSA-N 446.588 4.823 30 1 IJEF N#Cc1ccc(OCCN2CCC([C@]3(C4CCCC4)NCCc4ccccc43)CC2)cc1 1857611057 RKPDJLDXPIJEBD-NDEPHWFRSA-N 429.608 4.880 30 1 IJEF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@@]21C 2356593165 ZCLQYYLSPFQSHW-UFPOBHGQSA-N 432.645 4.798 30 1 IJEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)c(C)c1 103670978 IXEFAGJAOSYQLD-FEYWKWKCSA-N 428.488 4.723 30 3 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@H](O)[C@@]2(C)CO2)C[C@@H](O)C[C@@H]1O 29546077 FMKUQGFLXWBDRU-WEPQHMDESA-N 430.629 4.694 30 1 IJEF CCCCCCCCCCCCCC[S@+](C)CC(P(=O)(O)O)P(=O)(O)O 34803943 DNFLWDBIBSLHAH-AREMUKBSSA-O 433.508 4.617 30 1 IJEF CC(=O)S[C@H]1CC(=O)C=C2[C@H]3C[C@H]3[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@]21C 118922755 MQRXDHATTXLHCB-PRCNNANESA-N 440.605 4.564 30 1 IJEF C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 169303581 OPRKPOIDUCMTHC-TZOSQHJISA-N 447.391 4.980 30 1 IJEF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cc(Cl)nc(C#N)c3[nH]1)N2 587030721 HEVXUXBMCBWDBG-UWZPUTRXSA-N 430.946 4.610 30 1 IJEF COc1c(Br)cccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875517 WMIKGVUTHWNFLF-UHFFFAOYSA-N 441.152 4.669 30 1 IJEF C[C@H]1CC(C)(C)OB(c2ccc([C@@]3(C)c4ccsc4CCN3Cc3cccn3C)cc2)O1 962372735 JLSMZBAMMRDZQO-SIBVEZHUSA-N 448.441 4.708 30 1 IJEF C=CCn1c2ccccc2n2nc(C)c([C@@]3(C)c4cc(OC)c(OC)cc4C[C@H](C)N3C)c12 962641677 TVTFKIFEORGXHL-CBZJRKILSA-N 444.579 4.941 30 1 IJEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4sccc4[nH]3)CC1)CC2 1857572152 DSZRSBVETNUWBS-CYWCHRQTSA-N 432.593 4.838 30 1 IJEF CC(C)CCC#C[C@H](O)[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 27564326 KBPRQNVYXNBBKV-JMCWNUPRSA-N 426.597 4.712 30 1 IJEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1 28464812 WIYJZLNIOBZPKQ-UHFFFAOYSA-N 440.034 4.585 30 1 IJEF COC1CCC2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1[C@@]21N=C(C)C(N)=N1 95573529 MQWMIBOBCNOFGX-MTQWGCILSA-N 432.955 4.995 30 1 IJEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccccc1 95581257 GAQJVIHLUNHSPM-UHFFFAOYSA-N 434.502 4.670 30 1 IJEF C#Cc1cccc(Nc2nc(NC(=O)C(C)(C)C)nc3[nH]c(CCc4ccccn4)cc23)c1 95586859 KVGUDVKUMFSIEI-UHFFFAOYSA-N 438.535 4.848 30 1 IJEF CCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 103296461 FPKHRIZMEOMLJD-QFIPXVFZSA-N 444.528 4.906 30 1 IJEF COc1ccc(Br)cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874534 ALNRVADZRQFUCH-UHFFFAOYSA-N 441.152 4.669 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)ccc(C(=O)O)c1Cl 587877313 DKKADVSLBNDQNY-UHFFFAOYSA-N 431.102 4.709 30 1 IJEF Cc1cc(N(Cc2ccc(C#CCN3CCN(C(C)C)CC3)cc2)CC(C)(C)C)nc(C)n1 1772578573 XUCKBWXIPGEUFD-UHFFFAOYSA-N 447.671 4.524 30 1 IJEF COC(=O)[C@H]1C2CCC(CC2)[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28352609 JMFORMOQFWFPLY-AEDUHMMZSA-N 446.551 4.547 30 1 IJEF C[C@@H](C=O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 64624784 GDUNLMLXJUYQIN-VMCITFDSSA-N 434.661 4.589 30 1 IJEF in-vitro N#CCc1c(Br)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877745 UDPFYQRTUHVUIZ-UHFFFAOYSA-N 436.136 4.532 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(CN2C(=O)CCc3c(C)nc(C)nc32)cc1 587906248 WKHGXUYDLANAQY-UHFFFAOYSA-N 431.923 4.635 30 1 IJEF N#Cc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccccc3Cl)no2)cc1 61898736 CGYYPNUXOAAQED-FQEVSTJZSA-N 434.883 4.819 30 3 IJEF CCCCCCCCOc1cccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2C(=O)O)c1 261161613 QYQGSUOWISLTCK-UHFFFAOYSA-N 447.553 4.780 30 1 IJEF C=C1CC([C@]2(CCCCC3OCCO3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587614928 DPKLZFRFZFFZRD-BVAGGSTKSA-N 436.504 4.992 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cc(Cl)cc1C(=O)O 587878117 NSPCLDNBTUDLOO-UHFFFAOYSA-N 431.102 4.709 30 1 IJEF C=C(C)[C@@H]1CC[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@H]2[C@@]1(C)CCC(=O)OC)C(=O)OC4 2356324642 KWMGVLCRWUBGGX-KBFVSZBXSA-N 442.552 4.929 30 1 IJEF CC(C)(Oc1ccccc1C#N)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 13740476 CZDKCNXUHKTAES-NEHKRYRJSA-N 436.508 4.652 30 1 IJEF Nc1cccc(CO[C@H]2C(=O)Nc3ccc(Cl)cc3[C@@]2(C#CC2CC2)C(F)(F)F)c1 14944003 SZPNYUBPMKBWNZ-PZJWPPBQSA-N 434.845 4.673 30 1 IJEF COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c(OC)c1 49069016 XXYUPOPISQEQJN-RZLLDZTLSA-N 432.929 4.948 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](C)[C@](C)(O)CO)C[C@@H](O)C[C@@H]1O 169357442 BXQJQHRLBLTYMC-ISBZPDETSA-N 444.656 4.699 30 1 IJEF C[C@@H]1CCC[C@]1(C)C1=CC(=O)[C@](C)(O)[C@H]2[C@H]1[C@@H]1C(=O)[C@@H](O)[C@@H]2C=C1[C@]1(C)CCCC1(C)C 2356469397 LSSQZFIORSJPIO-SKASFSJISA-N 440.624 4.638 30 1 IJEF C[C@@H](c1cccc2ccccc12)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13472979 VTSXTPMKHFFGTJ-DQLWACAZSA-N 446.572 4.783 30 1 IJEF O=C1CCCC2=C1[C@@H](c1ccccc1C(F)(F)F)N=C(Nc1nc3ccccc3o1)N2 66166379 JPDWKLZTGQEFDM-LJQANCHMSA-N 426.398 4.966 30 1 IJEF CC(C)=CC[C@@]12C[C@H]3C(C)(C)[C@H](C(C)(C)O)C[C@@]3(C(=O)C(C(=O)CC(C)C)=C1O)C2=O 200165947 RWAROQISUZNVLC-TVVQXOPJSA-N 430.585 4.732 30 1 IJEF in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(COc2ccc(O)cc2)cc1 587883826 ZQGSORPPODBNQO-UHFFFAOYSA-N 440.326 4.988 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc(I)cc(Br)n1 587917752 RXTMRSGIBMUATP-UHFFFAOYSA-N 448.485 4.511 30 1 IJEF CC(C)(C#N)[C@@H]1CCC[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963412648 FCYWWMCIIPPXEE-BERHBOFZSA-N 441.531 4.865 30 1 IJEF CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CC[C@H](O)[C@]4(C)CO)[C@]3(C)CC[C@@]12C 2356689552 NBZHVWXCQLFQNW-QBEJSUDQSA-N 430.629 4.719 30 1 IJEF Cc1c(O)c(C(=O)C(C)C)c(O)c([C@@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O 14695531 LQOPKPCZNCPZQE-ZDUSSCGKSA-N 446.540 4.706 30 1 IJEF biogenic CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1ccccc1C#N 28564724 IFLUFFSBJVKYGR-KAYWLYCHSA-N 427.592 4.648 30 1 IJEF O=C(C[C@@H](CC(=O)Nc1ccc(Br)cc1)c1ccc(Cl)cc1Cl)NO 103232229 TYGGYLVGODBCDX-SNVBAGLBSA-N 446.128 4.764 30 1 IJEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1 587892010 VMEUSRGAAUOXEP-UHFFFAOYSA-N 428.237 4.925 30 1 IJEF CC(C)C(=O)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3CC[C@]12O 2356646138 QYEJZXNEUPRUDH-JRUQIPPNSA-N 446.672 4.755 30 1 IJEF C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(OC)c2)C[C@H]1C 22938764 XQTZSVYIDWTVDS-YZIHRLCOSA-N 449.639 4.894 30 1 IJEF O=C1S/C(=N\c2ccccc2Cl)N(CCNc2ccnc3cc(Cl)ccc23)C1=O 40394536 UQSYKLOFFFDPEH-QQTULTPQSA-N 445.331 4.743 30 1 IJEF O=C([C@@H]1Cc2ccccc2[C@@](c2ccc(F)cc2Cl)(C(F)(F)F)N1)C(F)(F)F 962765002 LTWVEFJOKJPRRC-GOEBONIOSA-N 425.731 4.931 30 1 IJEF CCCCCCCCCCN1C(=O)[C@H](CCC(=O)OC)NC(=O)c2cc(Cl)ccc21 1772579225 GKRBCTBVBYCHSV-IBGZPJMESA-N 436.980 4.879 30 1 IJEF C=C(C(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 118937050 YCYJLHFHRKUCQX-ICHLRNHJSA-N 448.688 4.547 30 1 IJEF endogenous,in-man COC(=O)[C@H](CCC#N)[C@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339119 RIJNFNMEPSKSRJ-OWHZGTRUSA-N 439.483 4.768 30 1 IJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)Oc3cc(OCC#N)ccc32)N1 587735689 XEDZHRCZXICTSR-WHEQGISXSA-N 445.332 4.829 30 1 IJEF COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c(O)c1CC=C(C)C 1857534541 ZAZLZMFXJGGOKU-FMIVXFBMSA-N 442.508 4.840 30 1 IJEF NC(N)=NC(=O)Cn1c(-c2ccc(Oc3ccccc3)cc2)ccc1-c1cccc(F)c1 29039709 AZBVANULJWKERS-UHFFFAOYSA-N 428.467 4.554 30 1 IJEF C[C@@](C#N)(COc1cc(Cl)ccc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1 29044192 LCRHPJDLDGODHC-QGZVFWFLSA-N 433.213 4.983 30 1 IJEF O=C(/C=C(\O)P(=O)(O)O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 101431535 PWZZMYNGYNUHCI-OEAKJJBVSA-N 440.388 4.604 30 1 IJEF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C(O)=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255271895 UPPDUUYKGCTGGI-ZZDOZULESA-N 442.596 4.555 30 1 IJEF C=C[C@](C)(O)CCC=C(C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 2356384864 PGBVSJKVNNPZJQ-VWLOTQADSA-N 426.509 4.501 30 1 IJEF COc1ccc(CN2C(=O)c3ccccc3[C@@H](/C=N\OCc3ccc(Cl)cc3)C2=O)cc1 8672028 UJLXCCYALPRPQB-YZYFAYFQSA-N 448.906 4.817 30 1 IJEF 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(F)cc1 19723263 VTCZHDRRMPJKNI-NKZODRPWSA-N 429.488 4.621 30 1 IJEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@H](c4ccccc4)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 40764014 ZAPZKNCLCONWMU-XHLRFQELSA-N 438.564 4.724 30 1 IJEF CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1C)OC(=O)[C@H](CC(C)C)NC=O 49881626 RMXQCPQLDMFJSJ-CMOCDZPBSA-N 425.610 4.931 30 1 IJEF CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CC#N)c2ccccc2O3)cc1 95593955 FXXKLSRQCJNKDK-UHFFFAOYSA-N 431.580 4.700 30 1 IJEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@@](C)(O)CO 146520512 GDIBDBUYVICGLY-LGSJYTTQSA-N 432.645 4.677 30 1 IJEF CC(=O)S[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@@H]3[C@H](CC[C@]4(C)[C@@H]3[C@@H]3C[C@H]3[C@@]43CCC(=O)O3)[C@]21C 299809694 MQRXDHATTXLHCB-VQYREAGNSA-N 440.605 4.564 30 1 IJEF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnn1-c1ccc(C#N)cc1 587582031 NFIGNVABAOFNCZ-JYFHCDHNSA-N 437.455 4.635 30 1 IJEF N[C@H](Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)CC(F)(F)F 587893281 YIHFVWNABQBQDL-GOSISDBHSA-N 443.296 4.526 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(CN2CCCCC2)c1 587894558 OQYIDVSCEPZYNT-UHFFFAOYSA-N 433.354 4.829 30 1 IJEF C[C@]1([C@@H](C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(F)cc2C[C@@H]2CCCN21 963101734 LRYRPOHCGBEFCR-RCZSKKKRSA-N 431.433 4.859 30 1 IJEF CN(C)Cc1cc(/C=N/NC(=N)C[C@H](O)c2cc3ccccc3c3ccccc23)ccc1O 1772634643 NWSSUOUFPHSJOX-SJHQEIOHSA-N 440.547 4.785 30 1 IJEF COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O[C@H](C)c2ccccc2)=CC(=O)C[C@H]1C 1772642113 SCRIZINBCCMOCV-ICBMNTSNSA-N 442.895 4.942 30 1 IJEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356721394 CSEIKYIGVBFUKD-BMLKLSOBSA-N 448.688 4.691 30 1 IJEF CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)N=C(N)N)cc1 28826084 VZSMTBLDWPKVRW-UHFFFAOYSA-N 427.957 4.867 30 1 IJEF in-vivo CCCCCCCCCCCCCCCCOC[C@H](O)CO[P@@](=O)(O)OCCN 59123583 OKXWJISJKQKUTN-NRFANRHFSA-N 439.574 4.938 30 1 IJEF CC1(C)O[C@@]23CC[C@@H]1[C@](N)(CCO)[C@@H]2C#C[C@@H]1C=C[C@H](c2ccc(O)cc21)[C@@H]1CCC[C@H]3C1 85543166 GTGMOANVOQYGGN-ZRRBAULKSA-N 447.619 4.606 30 1 IJEF biogenic,in-vitro COc1ccc(/C=C2\Oc3cc(OCCCCN4CCCCC4)ccc3C2=O)cc1OC 299830111 WNHXTKQNNAKEAU-UQQQWYQISA-N 437.536 4.965 30 1 IJEF N#Cc1cc2c(nc1N)Oc1ccc(Cl)cc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587497485 BDJLPSRCJNOMBE-VWLOTQADSA-N 443.890 5.082 30 1 IJEF C=C(NOC(=O)OCC)[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587746996 KGPYNGGYNDQOFY-ASSNKEHSSA-N 449.320 4.557 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc([N+](=O)[O-])c1Cl 587877756 UMFLFKFSFRDJRE-UHFFFAOYSA-N 432.090 4.919 30 1 IJEF COc1c(C#N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587892262 DDXBGWLHPQLVJP-UHFFFAOYSA-N 441.236 4.603 30 1 IJEF O=Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(C(F)(F)F)c1F 587892727 LTRXUYMXAIFXAI-UHFFFAOYSA-N 432.200 4.674 30 1 IJEF CCOC(=O)c1cc2c(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[nH]1 587896384 RYIBKSWCFIUAHZ-UHFFFAOYSA-N 447.293 4.501 30 1 IJEF COc1ccc(C(=O)Nc2cc(C#Cc3cc(Cl)ccc3OC)ccc2C(=O)O)cc1 587903826 QNFBCKAWTXRARN-UHFFFAOYSA-N 435.863 4.708 30 1 IJEF CC(=O)c1ccc2c(c1)[C@](C)(c1ccc(C#N)cc1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962631327 KIHRBHJAFGZSNQ-NVQXNPDNSA-N 448.519 4.579 30 1 IJEF N#C[C@@]1(c2cccc3ccccc23)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926886 NRTWYGVZIWOEHB-BDYUSTAISA-N 436.467 4.704 30 1 IJEF COc1cccc([C@H]2NC(=S)N(Cc3ccc(Br)cc3)C(C)=C2C(C)=O)c1 199727675 SKPLIUVUCDECPL-HXUWFJFHSA-N 445.382 4.752 30 3 IJEF CCCCCCCCNCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC 43589933 CKGVJOXFTXGZOR-UHFFFAOYSA-N 447.551 4.544 30 1 IJEF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cn3c(C#N)cccc3n2)c(F)c1 224796949 SFLYWHLMUGFEEZ-UHFFFAOYSA-N 448.523 4.756 30 1 IJEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(Cl)ccc1Cl 473201214 YYVUXGPNXJOCCH-UHFFFAOYSA-N 438.267 4.992 30 1 IJEF N#CC[C@]1(c2cccc(I)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587508719 WULWNLVLMBPJDJ-OAQYLSRUSA-N 443.284 4.944 30 1 IJEF C#C[C@]1(c2ccc(Br)cc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587720933 UGEHNYRRZUKBKC-XTZNXHDOSA-N 441.113 4.901 30 1 IJEF N#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4ccc(Cl)s4)n23)cc1 1857549861 APPLZWSQZGKEGP-UHFFFAOYSA-N 437.937 4.704 30 1 IJEF O=C1NC(=Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)S/C1=C/c1ccc(O)cc1 1857651302 VCOZIINQLPDZDC-CAOOACKPSA-N 438.578 4.603 30 1 IJEF CCCCCCCC[C@H](CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1c[cH-]c(=O)nc1 2356292677 UGAJDRMLZCYKCU-IFMALSPDSA-N 425.573 4.508 30 1 IJEF CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32CO)[C@H]2CC(=O)C(C(C)=O)=C[C@]12C 2356802407 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30 1 IJEF CC(C)=CC[C@@]12C[C@H]3C(C)(C)[C@@H](C(C)(C)O)C[C@@]3(C(=O)C(C(=O)CC(C)C)=C1O)C2=O 200123402 RWAROQISUZNVLC-PWAJYCBGSA-N 430.585 4.732 30 1 IJEF in-vitro Nc1c(Br)cc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877735 TVSZLTRBAZTRDU-UHFFFAOYSA-N 446.559 4.702 30 1 IJEF CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C#N)cc2)N1S(=O)(=O)c1ccc(C)cc1 61947026 QPDSJKSFCGZFAS-OFNKIYASSA-N 438.549 4.572 30 3 IJEF CC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@H]1c1cccc(Br)c1 199728494 PJSAYSVMMOMYBI-IBGZPJMESA-N 433.346 4.883 30 3 IJEF CC(C)(Oc1ccc(C#N)cc1)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27758339 HFMOTQLJYSDUDP-GFLRHQKQSA-N 436.508 4.652 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1ccc(C)o1 104111622 RZJSZWJGUPWIQT-QCOPNLEKSA-N 441.524 4.917 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S)c(OC(F)(F)F)c1 587892091 YCUYMGHYJJEWJE-UHFFFAOYSA-N 434.266 4.891 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)ccc1S 587897208 WXEGBGCVHXWKRE-UHFFFAOYSA-N 429.166 4.755 30 1 IJEF CC1=C2[C@H]3OC(=O)[C@]4(CC(c5c(Cl)cccc5Cl)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906631 YXEOFPQQIQETJL-WZQAJFFDSA-N 432.303 4.654 30 1 IJEF N#Cc1ccc(CN2C(=O)/C(=C/C(=O)Nc3ccc4ncccc4c3)c3ccccc32)cc1 299863493 PEFDRZFKEJYBAM-HZHRSRAPSA-N 430.467 4.675 30 1 IJEF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc(C#N)c(C#N)cc3[nH]2)c1C 587165711 KAVJXGHERGDLGZ-UHFFFAOYSA-N 441.466 4.642 30 1 IJEF CCCc1c(O)ccc2c1O[C@H](c1c(C)nn(-c3ccccc3)c1N=CN(C)C)CC2=O 587479101 YMVGYLOMGYEWMX-QFIPXVFZSA-N 432.524 4.767 30 1 IJEF CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602993 KKQGCRICZUVTSB-NVQXNPDNSA-N 440.451 4.754 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2C3=O 2356410559 OEDKYCMBXKTOPW-GGYHRWRBSA-N 442.640 4.980 30 1 IJEF NCC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CCCCC1 587883330 GXRAZPWVLWZPLT-UHFFFAOYSA-N 429.391 4.864 30 1 IJEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O)C[C@@H](O)C[C@@H]1O 2356343369 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30 1 IJEF C=C(I)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C 261170084 STLPLOKZXSOILW-RFVXBFLTSA-N 426.338 4.808 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2cccc(Br)c2)N1 587679110 LTYJEMSVWWCOMD-TZOQJCELSA-N 441.138 4.909 30 1 IJEF Cc1c(F)ccc2c1[C@@H](c1ccc(N3CCN(Cc4ccccc4)CC3)c(C#N)c1)NCC2 962303156 VIANCPJARUVXCY-MUUNZHRXSA-N 440.566 4.563 30 1 IJEF COc1cc(/C=N/c2c(C#N)c3n(c2C(=O)Nc2ccc(Cl)cc2)CCC3)ccc1O 45302407 FESKDUJQTSFXDP-LGJNPRDNSA-N 434.883 4.676 30 1 IJEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)/C=C/c1ccc(OC)c(OC)c1 103221897 SWCQLWBYOHFJPO-SPYOTLFBSA-N 440.536 4.573 30 1 IJEF CC(C)OC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21 118934067 AMDFJLKTWCYQHN-TZSUDYKVSA-N 440.580 4.628 30 1 IJEF C=C(C)[C@H](O)CC/C(C)=C/Cc1c(CCC(=O)c2ccc(O)cc2O)ccc(O)c1O 138070453 RHOHQOPGVUZPEB-MYNVMIGVSA-N 426.509 4.531 30 1 IJEF CC(C)(C)OC(=O)c1c(C[C@H](O)CC#N)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626773 XDLOMXISAMDUNF-SNVBAGLBSA-N 436.352 4.978 30 1 IJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc(OC(F)F)c2)N1 587722731 ZOEBPVMRKJKLSF-JEOXALJRSA-N 425.248 4.881 30 1 IJEF CCCCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587878624 MYINFRIULLFOLH-UHFFFAOYSA-N 431.363 4.542 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cc[nH]c2cc1Br 587885487 KRBQLUNCYMCTLB-UHFFFAOYSA-N 436.136 4.948 30 1 IJEF COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=C[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 2356343600 SMUNNMAWNRFDPB-TWBMWSOESA-N 428.569 4.955 30 1 IJEF C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O 40423253 PMFICSJNAUBMIQ-QRQCRPRQSA-N 426.509 4.796 30 1 IJEF biogenic,in-vitro CCC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1 95579422 OYVJXWZSTBCONR-YTZIBCIGSA-N 426.564 4.626 30 1 IJEF CCOC(=O)[C@H]1C(C)=NC(c2ccccc2)=C(C(=O)SCC)[C@@H]1C#Cc1ccccc1 169715289 BWDRMELMFYIMKJ-YADHBBJMSA-N 431.557 4.999 30 1 IJEF CCCCCCC[C@@H](C/C=C/CNC(=O)CC/C(=C/Cl)C1=C[C@@H](O)CCC1=O)OC 238777270 ASOWSHYKVLERPZ-OLXCGIODSA-N 440.024 4.978 30 1 IJEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 257521916 QISGCNZPAGFKFT-XILJYEPBSA-N 442.552 4.959 30 1 IJEF endogenous,in-man COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCCCCOc1ccc(C#N)cc1 299824248 IOTIJAMVAISEKW-AEEMYVKYSA-N 448.519 4.841 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)O2 587404166 OMIPLBUYUXMUDG-UXLZSFLFSA-N 449.591 4.784 30 1 IJEF CC1=C2C(=CO[C@@H](C)[C@H]2C)C(O)=C([C@H](C)C2=C(O)C3=CO[C@H](C)[C@H](C)C3=C(C)C2=O)C1=O 2356383429 MVJMGPQOEJNXCO-HBCZWNLISA-N 438.520 4.923 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@@]12O[C@H]2C3=O 2356410561 OEDKYCMBXKTOPW-UVIOECJHSA-N 442.640 4.980 30 1 IJEF C#CC(=O)N(c1cccc(C(F)(F)F)c1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 1376622 VZTQXVREHYBMCU-OAQYLSRUSA-N 432.417 4.611 30 1 IJEF N#Cc1cnc(N2CCC(N[C@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)s1 72185728 UCVSFUDZGLPCAO-HXUWFJFHSA-N 427.936 4.550 30 1 IJEF COc1ccc(/C=C/C(=O)c2ccc(NC(=O)COc3ccc(C(C)=O)cc3)cc2)cc1 82153701 OCNUVZBGFZIRKF-FZSIALSZSA-N 429.472 4.811 30 1 IJEF N#CCc1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1 210251639 LZKZPMTXIDEEQT-UHFFFAOYSA-N 444.450 4.706 30 1 IJEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cccc(C(F)(F)F)c1 220176567 UWYVZDXSJUPFHF-UHFFFAOYSA-N 437.374 4.704 30 1 IJEF C/C1=C\CC(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)SC(=O)[C@@H]2C 473115495 SYNCCFODXYGLIG-OYRQPNHFSA-N 430.595 4.627 30 1 IJEF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587192107 RBRMKHYSDQBIKQ-UHFFFAOYSA-N 440.912 4.568 30 1 IJEF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(C#N)cc2[nH]1 587221535 VZDUBMUZZZEDHZ-LJQANCHMSA-N 434.496 4.524 30 1 IJEF CCCCCCCCCCC[C@H]1C(=O)C(=O)C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587404596 GBFAWRAAGLKFGR-HFJWLAOPSA-N 441.568 4.929 30 1 IJEF C=C[C@]1(C)C=C2[C@H](OC(C)=O)C[C@H]3[C@](C)(CCC[C@@]3(C)COC(=O)CC(=O)OC)[C@H]2CC1 2356521007 GXVUROLHKHUMHW-SRUPGKAWSA-N 446.584 4.770 30 1 IJEF C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1cccnc1)CC2 36480009 YZXHMXKDZSVFQN-UHFFFAOYSA-N 428.580 4.653 30 1 IJEF CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 95577563 PFHWJUXVOQEJTM-QHCPKHFHSA-N 443.547 4.849 30 1 IJEF COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(C#N)cc2)cc1 103279685 UZIVESYMIVXJFY-UHFFFAOYSA-N 427.548 4.982 30 1 IJEF C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(OC)c2c(=O)c(-c3ccc(O)cc3)coc12 14780970 DNAYEEIMWQDAPB-NRFANRHFSA-N 436.504 4.868 30 1 IJEF biogenic,in-vitro CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@@]21C 119295598 WDGGOKUICSKRHH-IQUQATSASA-N 446.672 4.852 30 1 IJEF in-man CCCc1nc(-c2nc3c(Br)cc(C#N)cc3[nH]2)nn1-c1ccccc1F 587156364 MXQZUKSQLJXDGN-UHFFFAOYSA-N 425.265 4.536 30 1 IJEF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C(F)(F)C(F)(F)C(F)(F)C(F)F 587545703 HEDIZEBUCNCGHD-RISCZKNCSA-N 442.258 4.893 30 1 IJEF COC1=C(C(C)(C)C)C(=O)[C@]2(c3c(F)cccc3C[C@H]3CCCN32)[C@H](C(C)(C)C)C1=O 963109739 PXHZPJZASLFLQV-BVRTZSTKSA-N 427.560 4.802 30 1 IJEF C[C@H](NC(=O)C1(C#N)CC1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772582982 UYMNXEOBHKVPEW-BVZFJXPGSA-N 447.554 4.983 30 1 IJEF C/C(O)=N\c1ccc(NC(=O)[C@H]2Cc3c(-c4cccc(/N=C(\C)O)c4)ccnc3O2)cc1 61898778 DCMLBMRRFSFZEX-JOCHJYFZSA-N 430.464 4.907 30 3 IJEF C=CCN1C[C@H]2c3nc4ccccc4c(C)c3C[C@@H]1CN2Cc1ccc(OC)cc1OC 40429858 COVGTYFDBSEGMI-NLFFAJNJSA-N 429.564 4.530 30 1 IJEF Cc1c(Br)cccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874656 FESIOCRJPAODEH-UHFFFAOYSA-N 425.153 4.969 30 1 IJEF CCCCOc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879339 BTIRGCOJZPQILV-UHFFFAOYSA-N 435.307 4.791 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(Cl)n1 587890013 KMOFXADFSSZFHC-UHFFFAOYSA-N 432.532 4.515 30 1 IJEF CCOC(=O)c1cc(F)c(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587892239 OJLFKJGRCCQITA-UHFFFAOYSA-N 442.701 4.673 30 1 IJEF Cc1sc2c(c1C)CCN[C@@]2(CB1OC(C)(C)C(C)(C)O1)c1cccc([N+](=O)[O-])c1 963034404 YRRMGDWJCGDPPE-QFIPXVFZSA-N 428.363 4.755 30 1 IJEF CCOc1ccc(Nc2c(CC(C)C)c(N[C@@H]3CCCNC3)c(C#N)c3ccnn23)cc1 45334603 NJIZCDLWQQFMAL-LJQANCHMSA-N 432.572 4.711 30 1 IJEF C=CCc1ccc(OCC(=O)OCC)c(-c2ccc(OCC(=O)OCC)c(CC=C)c2)c1 72118637 MTKZZAYNNVQTEM-UHFFFAOYSA-N 438.520 4.694 30 1 IJEF COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@@H](O2)C2=C(CC(C)(C)CC2=O)O3)cc1 102892669 WGYLETLZQPCYTG-RSXGOPAZSA-N 436.504 4.853 30 1 IJEF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587114168 XAEYUZKILSGRNH-SFHVURJKSA-N 440.347 4.872 30 1 IJEF Cc1c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1-c1ccc(C#N)cc1 587764123 OEHPPNNBSYALQS-XMHCIUCPSA-N 439.332 4.752 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(C)(C)C=O)C(=O)c3ccccc32)N1 587832677 ZULGVOVRWXWHRR-JCQPUDPBSA-N 442.328 4.714 30 1 IJEF C=CC/N=C1\N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1 36381693 CNQJFPNEYPZGIK-NRFANRHFSA-N 443.469 4.841 30 1 IJEF CC[C@@H]1[C@@H]2Nc3ccc(Cl)cc3C(C)(C)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 71281917 MGKGPNANXOTYLE-CEWLAPEOSA-N 434.989 4.751 30 1 IJEF Cc1ccc2c3c(c(CCC=O)c(CNC(=O)OC(C)(C)C)nc13)-c1ccccc1C2=O 586995932 KPWFCQQAGSORLE-UHFFFAOYSA-N 430.504 4.911 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(S(C)(=O)=O)c(OCc2ccccc2)c1 587917785 SZHZUXHCSKFQCF-UHFFFAOYSA-N 426.921 4.731 30 1 IJEF Cc1ccc(OC(F)(F)F)cc1[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962718766 YZJPHSAZBKSHFB-CVEARBPZSA-N 437.311 4.740 30 1 IJEF CC1(C)OB(c2ccc([C@]3(C4CC4)c4ccc(F)cc4C[C@H]4CCCN43)cc2)OC1(C)C 963112960 YCJBOBHSLKUEAD-YIXXDRMTSA-N 433.376 4.799 30 1 IJEF CC1=CN(CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)[CH]C=C1 2356807272 VZSLKLSLAHAIDD-UHFFFAOYSA-N 426.840 4.910 30 1 IJEF CCc1cc([C@](C#CC2CC2)(OCc2c(F)cccc2OC)C(F)(F)F)c(=O)[nH]c1C 26849060 OFTSPHWPCJFQCN-QFIPXVFZSA-N 437.433 4.781 30 1 IJEF N#C[C@@H]1[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1 95869189 YCVPOIPDKZIJEU-DSITVLBTSA-N 431.511 4.642 30 1 IJEF COc1ccc(/C=C/C(=O)c2c(OC)cc(O)c(CC=C(C)C)c2O)c(OC)c1OC 299866298 VQPRSCHYGZBPMA-DHZHZOJOSA-N 428.481 4.537 30 1 IJEF COc1ccc(C(C)=NOCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1 299872393 GMMSBTRWDLEUBP-UHFFFAOYSA-N 445.273 4.696 30 1 IJEF aggregator CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1C#N 13732401 MWLIILCWIIOLDI-UHFFFAOYSA-N 435.531 4.733 30 1 IJEF CC(=O)NCCSC(=O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356535130 XROBPOHDDGQXBF-KGIJRRDNSA-N 443.653 4.943 30 1 IJEF C/C1=C\[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3C[C@@H](O)[C@@H](C)C[C@@H](OC(=O)c3ccccc3)C1=O)C2(C)C 58492114 NSBCJLAQWOWSBG-OVBUCZESSA-N 440.580 4.728 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)Oc3cc(OCC#N)ccc32)N1 587730579 FXYUEMBCUTVLCM-XMHCIUCPSA-N 445.332 4.829 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 587892431 HNNCZIRKSZIBLK-UHFFFAOYSA-N 431.197 4.631 30 1 IJEF C#CCNC(=O)c1ccc2c(c1)C1=C(C2=O)[C@H](c2cccc(O)c2)Sc2ccccc2N1 1857593909 KNCDPXXXFVJUDS-VWLOTQADSA-N 438.508 4.622 30 1 IJEF 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](CC(C)C)C1=O 2356536734 AAOOVFKOTYJAEJ-CGZUYVIDSA-N 443.584 4.578 30 1 IJEF CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32CO)[C@@H]2CC(=O)C(C(C)=O)=C[C@@]21C 2356802408 SEQDXXRKGOIMDC-YWGSGJROSA-N 444.612 4.654 30 1 IJEF Cc1ccc(CN2CCC(NC(=O)NCc3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1 28874124 HZRGVZMMYQNHJY-UHFFFAOYSA-N 438.575 4.998 30 1 IJEF N#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)(F)F)c1 40864266 PPDRFHHQBGCYNZ-UHFFFAOYSA-N 438.438 4.975 30 1 IJEF CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(C4CC4)cc3n2C2CCC2)nc1 68247456 LOAUPGZZYOIXPD-UHFFFAOYSA-N 434.565 4.864 30 1 IJEF N#Cc1ccc(-c2nc(NCCc3ccc(Cl)cc3)ncc2C(=O)N2CCCC2)cc1 82159452 ATRCRGQSIMHOTO-UHFFFAOYSA-N 431.927 4.559 30 1 IJEF C[C@@H](NCCc1ccc(NC(=O)Nc2cnc(C#N)cn2)cc1Cl)c1ccc(F)cc1 140071809 PVOFLDYQBCBZIT-CQSZACIVSA-N 438.894 4.678 30 1 IJEF CCNC(=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C)cc1C1CCC1 150237194 DBTYLQWMSHSBDG-UHFFFAOYSA-N 429.564 4.904 30 1 IJEF CC(C)OC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12 253680024 AMDFJLKTWCYQHN-OZLDKRLDSA-N 440.580 4.628 30 1 IJEF COc1ccc2[nH]cc([C@@]3(CC#N)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2c1 587802866 OANRMXGAMNZQCM-QKVFXAPYSA-N 428.305 4.770 30 1 IJEF Cn1c2c(c3cc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)ccc31)CCCC2=O 587884346 JGXNKGXNVCKJKS-UHFFFAOYSA-N 439.342 4.715 30 1 IJEF CCOc1cc2oc(C(=O)O)cc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886884 TYHJOVUZKVFWLR-UHFFFAOYSA-N 446.286 4.547 30 1 IJEF N#CCc1cc(C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892674 KRPFSDAPYZEYPN-UHFFFAOYSA-N 425.237 4.789 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c([N+](=O)[O-])cccc1C(F)(F)F 587892872 OHNDUIHDEPLHDP-UHFFFAOYSA-N 431.197 4.631 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(Br)c1O 587900455 QCWAJEVBTHNPCK-UHFFFAOYSA-N 431.511 4.561 30 1 IJEF CCOC(=O)Nc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 26377677 SAUKHYMJIKIYCG-UHFFFAOYSA-N 443.294 4.953 30 1 IJEF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C#N)cc(Cl)c3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239653 MRSWAYNSVORMSI-OLPMXTGOSA-N 430.936 4.643 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@]3(C)C(=O)CC[C@@H]3[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]31)O2 587410176 YRQYYWIRUISIPH-SWQIKIHLSA-N 447.575 4.992 30 1 IJEF CC1(C)OB(c2ccc3c(c2)CC[C@@]32NCCc3cc(-c4ccccc4)ccc32)OC1(C)C 962672261 WFGSCJJLOITBTG-LJAQVGFWSA-N 437.392 4.988 30 1 IJEF C=C(CC)C(=O)c1ccc(OCC(=O)NCCc2ccc(OC)cc2)c(Cl)c1Cl 1772613872 DQAPMDBDKZMBAL-UHFFFAOYSA-N 436.335 4.889 30 1 IJEF CC1(C)O[C@@]23CC[C@H]1[C@@](N)(CCO)[C@@H]2C#C[C@H]1C=C[C@@H](c2ccc(O)cc21)[C@H]1CCC[C@H]3C1 2356779942 GTGMOANVOQYGGN-FLVHIDQASA-N 447.619 4.606 30 1 IJEF N#C[C@H](c1ccccc1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O 73391161 ZHUJUPQARYSQKL-HXUWFJFHSA-N 430.305 4.863 30 1 IJEF COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2NC2CCCCCC2)c1 95582591 ZYXNFQLXPYQVIA-NRFANRHFSA-N 443.551 4.697 30 1 IJEF CC(=O)Nc1cccc(/N=C/c2c(C)nn(-c3ccc(Br)c(C)c3)c2O)c1 104693672 YLSCUMKKFQGBDZ-SSDVNMTOSA-N 427.302 4.666 30 1 IJEF CCOC(=O)c1ccc(N2C(=O)C=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 165834650 RJJCCENEVZBSSE-VWLOTQADSA-N 441.483 4.769 30 1 IJEF CCCCCCOC[C@]12C[C@@H]3[C@H](C)C(=O)C[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 195277589 BKZCWAIQCBLYOI-AUMQMIHQSA-N 430.585 4.687 30 1 IJEF C=C(CC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356626316 SGWDQHWPDIZJSV-PATIHZKBSA-N 446.672 4.611 30 1 IJEF O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(O)c3)S/C2=N\c2ccccc2)cc1 40916661 WIJDKGGGJSWIQY-TUIQHYKLSA-N 430.485 4.895 30 1 IJEF CCCCCCCc1cc(O)cc2oc(Cc3cc(O)cc(O)c3C(=O)O)cc(=O)c12 85886291 LMGKTOJVNILBOX-UHFFFAOYSA-N 426.465 4.712 30 1 IJEF biogenic Cc1ncc([N+](=O)[O-])n1CCOc1cccc(/C=N/Nc2nc(-c3ccccc3)cs2)c1 299826450 FZFJVYURKLQLAD-ZMOGYAJESA-N 448.508 4.748 30 1 IJEF O=C1C(O)=C([C@@H](c2ccccc2F)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21 1772644658 YKWMCZRXOOZIGR-LJQANCHMSA-N 442.398 4.661 30 1 IJEF COc1cc2c(cc1OC)C(=O)[C@H](C[C@@H]1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2 1857634345 HMFPNGCVUHYYTQ-VXKWHMMOSA-N 431.532 4.958 30 1 IJEF CC[C@@H]1C#CC[C@H](Cc2ccc(O)c(OC3CCCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 2356564034 RRHHSSQZDAWQTM-NCAYHCJHSA-N 428.569 4.769 30 1 IJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(OC(C)=O)=C3C2=CO1 2356641112 DHKQPIFUIWJXRK-DAOPMYJZSA-N 430.884 4.541 30 1 IJEF C=CC1=C2C=C(C3CC3)N(Cc3ccccc3)C=C2C(=O)[C@@](C)(OC(=O)c2ccco2)C1=O 13817828 GRWWMACDDGGXLD-MHZLTWQESA-N 441.483 4.523 30 1 IJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@H](O)C#CCC2CCCC2)[C@]13C(=O)O 102205375 JXEWVLUMGXVMPQ-AJBHIFKISA-N 438.608 4.856 30 1 IJEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2ncc[nH]c-2n1 586979192 SGQASBVOHPVPOT-UHFFFAOYSA-N 427.693 4.833 30 1 IJEF CCOC(=O)c1oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1C 587886516 IXMYDGAEJCJEDY-UHFFFAOYSA-N 444.314 4.935 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2nc(Cl)c(Cl)nc12 587888400 HIEFZBJRJXMVMQ-UHFFFAOYSA-N 439.129 4.954 30 1 IJEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccc(Cl)cc2Cl)C1 1857554276 JIVFVDKUAKBZON-KWRYHKOTSA-N 439.314 4.947 30 1 IJEF C=C(C)[C@@H]1CC[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]2[C@@]1(C)CCC(=O)OC)C(=O)OC4 1857565365 KWMGVLCRWUBGGX-ORSSICPCSA-N 442.552 4.929 30 1 IJEF C=C([C@H]1CCCCC12CCCC2)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@@H]2C1 2356395055 JXZRZZJPHUZBDE-RYGARLMKSA-N 445.692 4.735 30 1 IJEF CC(=O)OCC1=C[C@H]([C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3C=C[C@@]2(C)O)O[C@@H]2C=C(C)C(=O)C[C@H]12 2356479596 WQWLFFAOBHUZOZ-LSORNUJDSA-N 442.596 4.548 30 1 IJEF C=CCc1cc(OC)c(OC)cc1O[C@H](C)[C@@H](OC(C)=O)c1ccc(OC)c(OC)c1 2356713158 AQTBBFSRSWPHIU-OYLFLEFRSA-N 430.497 4.521 30 1 IJEF C=C(C)[C@H]1Cc2c(oc3c(CC=C(C)C)c(O)cc(O)c3c2=O)-c2c(O)cc(O)c(O)c21 13373181 YLQHACOUEASQOY-CYBMUJFWSA-N 436.460 4.713 30 1 IJEF biogenic Cc1ccc(OCCCCN(Cc2ccccc2)Cc2ccc(/C=C/C(=O)NO)o2)cc1 96915089 CVXPSEOAGUXFLC-FOCLMDBBSA-N 434.536 4.968 30 1 IJEF N#Cc1cccc(CN(Cc2cccc(C#N)c2)C2=C[C@H]3c4ccccc4C(=O)N[C@@H]3C=C2)c1 101426422 GYJNMYVFCJEHDH-WUFINQPMSA-N 442.522 4.782 30 1 IJEF CCCCCCOC[C@]12C[C@H]3[C@@H](CC[C@]3(C)O)[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169371637 UWSYLWGIHYVGML-WRTQPYPISA-N 432.601 4.623 30 1 IJEF CC(C)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223694353 QXOWNAJPOLEAOE-NRFANRHFSA-N 427.577 4.743 30 1 IJEF CC(C)=CCOc1ccc2c(C)c(Cc3nc4cc(C#N)c(C#N)cc4[nH]3)c(=O)oc2c1C 586917084 DAYKGUBSFLGYBC-UHFFFAOYSA-N 438.487 4.965 30 1 IJEF N#CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2ccccc2)n1 587582440 PQYPEFRSPPEMND-ATIYNZHBSA-N 437.455 4.872 30 1 IJEF CC1(C)OB(c2ccc([C@@]3(C4CC4)c4ccc(F)cc4C[C@H]4CCCN43)cc2)OC1(C)C 963112953 YCJBOBHSLKUEAD-KCWPFWIISA-N 433.376 4.799 30 1 IJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(Cl)nc(N)nc1N1CCCC1 963185261 FCDUOLHTBJRQRR-IRLDBZIGSA-N 444.970 4.525 30 1 IJEF C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)[C@]2(OC(C)(C)C(=C)C)CCCN2C1=O 2356717047 FRBBRXZVWXUWHM-HHHXNRCGSA-N 447.579 4.792 30 1 IJEF C[C@@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(C(F)(F)F)cc1 29043743 CNPIYNYNTLGKRT-GOSISDBHSA-N 441.331 4.687 30 1 IJEF N#Cc1cccc(C2(N3CCC4(CC3)C(=O)NC[C@@H]4c3ccc(F)cc3)CCCCC2)c1 40566935 LFLDNVRJTVJSAC-XMMPIXPASA-N 431.555 4.853 30 1 IJEF C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 45289841 OPRKPOIDUCMTHC-YASQQSCSSA-N 447.391 4.980 30 1 IJEF COCCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C)cc1C 299830428 WQAOZEYXVYSTJF-UHFFFAOYSA-N 430.508 4.791 30 1 IJEF C[C@]1(c2cccc(F)c2S(C)(=O)=O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963190382 NHCUDCXFOVZVMH-UKILVPOCSA-N 434.536 4.616 30 1 IJEF CC(C)(C#N)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1 1911574434 SRKDCGUSWAONMJ-HSZRJFAPSA-N 442.515 4.753 30 1 IJEF CC(=O)O[C@]1([C@@H]2OC(C(=O)CC(C)C)=C(C)[C@@H]3CC[C@@H](C)[C@@H]32)Oc2cccc(C)c2C1=O 2356464909 FUSPELHEBSYWMX-PCNGCYGBSA-N 440.536 4.780 30 1 IJEF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)c3cc(CCC(=O)O)[n+](CC(=O)O)cc3CC[C@H]21 38940082 OSDURHXYMXPYAH-KCXKOMAXSA-O 428.593 4.522 30 1 IJEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 42887368 CXPIFTPKWGXGCI-YMLDZVRYSA-N 448.688 4.691 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(C)cc1 104114251 KZMDFRPYKHOFEJ-JDEZJVPRSA-N 437.536 4.934 30 1 IJEF C=C1CC[C@H](O)[C@@H](O)/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@](C)(O)C(C)(C)O 238763212 DTCMIYFEJWTWML-CBLNBBAMSA-N 444.656 4.842 30 1 IJEF COC(=O)CN(C(=O)OC(C)(C)C)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906721 PSDOQAWTPMLOBJ-UHFFFAOYSA-N 429.900 4.663 30 1 IJEF CS[C@H]1CC[C@H](NC(=O)c2cnc(-n3ccc4cc(C#N)cnc43)cc2NC(C)C)CC1 1772608147 MZNIMZWVULFJIH-WGSAOQKQSA-N 448.596 4.516 30 1 IJEF C[N@@+]1(CC2CCC2)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772632048 XLZAJWPMOAQERC-SANMLTNESA-O 433.985 4.650 30 1 IJEF CC(C)[C@@H](C)C=C[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 2356487223 SXXIPQYFYIDVCY-NLLSXOLXSA-N 444.656 4.772 30 1 IJEF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)c3cc(CCC(=O)O)[n+](CC(=O)O)cc3CC[C@H]21 38940083 OSDURHXYMXPYAH-SYUUKGODSA-O 428.593 4.522 30 1 IJEF CCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)cc2c1 49067834 QJPYUDWUMOXMRD-RMKNXTFCSA-N 426.490 5.000 30 1 IJEF CO/N=C(\c1ccccc1/C=N/O[C@@H](C)c1cccc(C(F)(F)F)c1)c1nccn1C 103194329 FGODETMFEHELKH-VOFQYGHGSA-N 430.430 4.949 30 1 IJEF C#CCN(Cc1nc2ccc(OC)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194009 XCYRUDBGMMBTRV-UHFFFAOYSA-N 437.499 4.956 30 1 IJEF COC(=O)c1ccc(Oc2ccc3nc(C#Cc4ccc([N+](=O)[O-])c(C)c4)[nH]c3c2)cc1 587261614 DMAHWFBLNPMPCY-UHFFFAOYSA-N 427.416 4.758 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(O)(C(F)(F)F)C(F)(F)F)N1 587712097 ZLIZYEWTUBBLQH-JMCQJSRRSA-N 438.181 4.583 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Br)c(F)c1 587891808 GCYTUGLTSDHBCI-UHFFFAOYSA-N 433.079 4.745 30 1 IJEF C=C(C[C@H](O)[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 137873947 ABAPYVVRZZEXPC-DWWLUTIESA-N 446.672 4.611 30 1 IJEF C=C1[C@H](OC(=O)[C@@]2(C)O[C@@H]2C)[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 238777826 ZLUFZWBQPPVUMF-RGWYKFSJSA-N 430.585 4.828 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(Cc2ccc(Cl)cc2)c1 587885611 QIJGKZIVWHJQIX-UHFFFAOYSA-N 432.738 4.602 30 1 IJEF Cc1cc(C#N)cc(C)c1Oc1cc(NC2CCNCC2)nc(Nc2ccc(C#N)cc2)n1 103251471 UMPVSHNDWNRRAV-UHFFFAOYSA-N 439.523 4.537 30 1 IJEF COc1cc(OC)cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587341299 WUVCXJXJGZYPRM-NOZRDPDXSA-N 433.435 4.717 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@H]3[C@@H]4CC(=O)C5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]31C)O2 587409901 XNMWIZAOWFJVCA-FFKGODKYSA-N 445.559 4.768 30 1 IJEF CCOC(=O)c1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2o1 587885642 QUAJEFJAACNGKO-UHFFFAOYSA-N 430.287 4.627 30 1 IJEF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1ccco1 1857611804 IAXHAFSCLXCCNH-XZOQPEGZSA-N 431.467 4.866 30 1 IJEF C=C(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356683910 GGUKDEVDQIQJKX-UQFQCKOQSA-N 444.656 4.675 30 1 IJEF N#Cc1cccc(C2(N3CCC4(CC3)C(=O)NC[C@H]4c3ccc(F)cc3)CCCCC2)c1 40566934 LFLDNVRJTVJSAC-DEOSSOPVSA-N 431.555 4.853 30 1 IJEF COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1O 95617651 OAAPYTCHFIIVON-AREMUKBSSA-N 440.584 4.790 30 1 IJEF endogenous,world CC1=C[C@@H]2/C=C/C[C@H](C)CCC[C@@H](O)/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 195512110 QSSICOOAJDSOCS-WQHLFVEZSA-N 447.619 4.795 30 1 IJEF CCCCOC1=C(OCCCC)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587792845 LPVRMMMLECHOCX-ZSEKCTLFSA-N 440.353 4.745 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(C(=O)O)o2)cc1 587883545 NSRYCPWGOLRXDR-UHFFFAOYSA-N 428.271 4.662 30 1 IJEF CCOC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587886984 YGCBKNQCFSNSPI-UHFFFAOYSA-N 430.287 4.627 30 1 IJEF COc1ccc(Nc2ncnc3c2[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)O3)cc1 1772635553 FCHMGDNYFLHAST-HXUWFJFHSA-N 444.447 4.668 30 1 IJEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1CCc1c[nH]c2ccccc12 13817309 UGZPXPDLBJZWKP-HHHXNRCGSA-N 446.547 4.774 30 3 IJEF O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(Br)c2)c1O 66073974 KGKZSVBVXSAVOB-SNAWJCMRSA-N 426.060 4.512 30 1 IJEF COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1 73137880 FSISZZUTXBKRHB-JOCHJYFZSA-N 448.906 4.565 30 1 IJEF CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/Nc3ccccc3)C[C@H]1[C@@H]2C(=O)OC 473104196 OQXABNSYRNOHGC-PQFDNZKTSA-N 444.579 4.676 30 1 IJEF C=CCNc1nc(N)c([C@]2(c3ccc(C)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587534652 DOBXOWXMNSFEDS-AREMUKBSSA-N 445.588 5.419 30 1 IJEF COc1cc(Br)ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874799 GYFJPHYGOJJPAQ-UHFFFAOYSA-N 441.152 4.669 30 1 IJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CC(=O)N[C@H](c1ccc(F)cc1)C2 963191648 HEEOVJOFPYTTRZ-WEWMWRJBSA-N 425.507 4.795 30 1 IJEF COc1cc(OC)c(C(=O)/C=C/c2cccc(N3CCOCC3)c2)c(O)c1CC=C(C)C 1857611484 ITTVFRZCYUKCDP-PKNBQFBNSA-N 437.536 4.651 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1ccc(C(F)(F)F)cc1)=CCC[C@@]1(C)O[C@H]21 1857772055 VJCNGVCENMSOTN-PSHVLCQKSA-N 436.426 4.618 30 1 IJEF Cc1ccc([C@@H]2C/C(=N\CCCN(C)C)c3c(n(O)c4ccc(Cl)cc4c3=O)C2)cc1 27092420 GWSXRAPGOHEMFJ-BJKXRTFMSA-N 437.971 4.671 30 1 IJEF Cn1cncc1[C@@H](OCc1cn(C)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 28376793 OWIMVCPAUUXHEZ-VWLOTQADSA-N 444.922 4.617 30 1 IJEF O/N=C(\NCc1cc(F)ccc1F)c1cccnc1Oc1c(F)c(F)cc(F)c1F 72101329 DWNDNBOIYSAOBF-UHFFFAOYSA-N 427.304 4.634 30 1 IJEF Cc1ccc(-n2c(SC/C(O)=N/Cc3cccs3)nc3nncc-3c2O)cc1Cl 103934477 YPSDXWYBQYGHHU-UHFFFAOYSA-N 445.957 4.745 30 1 IJEF CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12 253701565 XOWMGPADTDPJHZ-SYODEJJESA-N 428.594 4.708 30 1 IJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc2ccccc12 621440084 OUVREFXNZQXVDS-PXNUNSLBSA-N 433.504 4.856 30 1 IJEF Cc1cnc(C#N)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 653667717 ACNXPVVZLNUXMJ-UHFFFAOYSA-N 436.471 4.582 30 1 IJEF C=C1CC[C@H](OC(=O)C=CC=CC=CC=CC(=O)O)[C@H](OC)[C@@H]1[C@]1(C)O[C@H]1CC=C(C)C 2356437342 OZEROECWNOAONO-QFMIYWLSSA-N 442.552 4.703 30 1 IJEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CCOCC4)n3)cc2c1 13606258 NXWSHKALJVLTCA-UHFFFAOYSA-N 426.472 4.943 30 1 IJEF N#C[C@@H](c1ccccc1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O 73391163 ZHUJUPQARYSQKL-FQEVSTJZSA-N 430.305 4.863 30 1 IJEF C=C(CC[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C)[C@@H](COC(C)=O)OC(C)=O 238771542 ARIHUQLCVUPYQK-YQSOIZMPSA-N 434.573 4.770 30 1 IJEF COc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587340299 UTZPIZHOONCOIS-NOZRDPDXSA-N 433.435 4.717 30 1 IJEF C=C(C)C(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@@H](C(C)(C)O)C4)c1C 1857767584 DRPWODLTOCAOKC-MRXNPFEDSA-N 445.563 4.633 30 1 IJEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@@](C)(O)CO 33820693 GDIBDBUYVICGLY-CLKUJDLHSA-N 432.645 4.677 30 1 IJEF in-vitro CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/CC(C)(C)C(=O)CC/C(C)=C/[C@@H]12 138386317 VUROMCHRNZYUIJ-LTVJXCNCSA-N 432.557 4.507 30 1 IJEF CC1(C)CC[C@@]2(c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)[C@H](C=O)C1 963451717 WOLWVBQSEKAETB-PUIUQNQWSA-N 444.531 4.540 30 1 IJEF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21 2356849332 PVFXSQPBFXRMRD-ZMSGYCMXSA-N 437.632 4.977 30 1 IJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(=O)CCC(=O)OC)[C@@H]1CCC1=CC(=O)OC1 6018716 MMRRZJHBHGKINI-QIHUWEDASA-N 432.557 4.525 30 1 IJEF COc1cc(OC)c(C(=O)/C=C/c2cccc(Br)c2)c(O)c1CN1CCCC1 45354718 BXEJLZDALODZPJ-CMDGGOBGSA-N 446.341 4.664 30 1 IJEF C[C@H](C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 64624786 GDUNLMLXJUYQIN-BRDFLADDSA-N 434.661 4.589 30 1 IJEF in-vitro CCc1ccc(S(=O)(=O)NC2=C/C(=N\c3ccccc3OC)C(=O)c3ccccc32)cc1 101959479 PDYYXABZVWLHJH-WNAAXNPUSA-N 446.528 4.546 30 1 IJEF CCCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587881267 RXVDNAVUUVFQBH-UHFFFAOYSA-N 434.319 4.581 30 1 IJEF CN1CCN(N=C2CC[C@]3(C)[C@H]4CC[C@@]5(C)C(C6=CC(=O)OC6)=CC=C5[C@@H]4CC[C@@H]3C2)CC1 2356445775 ODDWMTINKZQETM-OXFPBINNSA-N 449.639 4.572 30 1 IJEF CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C=O)CC[C@@]12C 2356459476 NBODFSYIUFTBQG-IDEOUNPDSA-N 428.613 4.926 30 1 IJEF COc1ccc(OCCN2CCN(CCC[C@](C#N)(c3ccccc3)C(C)C)CC2)cc1 22927331 RSOOGBMIZJEJRB-HHHXNRCGSA-N 435.612 4.589 30 1 IJEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(CO)[C@@]3(O)CC[C@@]21C)C(C)C 136450848 HZSADHSTTKALKQ-JOQGMCGLSA-N 446.672 4.613 30 1 IJEF N#Cc1ccc2nc(NCC(F)F)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2c1 144498170 RWSHRZAJYMIUKD-UHFFFAOYSA-N 443.448 4.916 30 1 IJEF CC[C@@H]1[C@@H]2Nc3ccccc3[C@H](c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 169352855 URIVLHMLWRVACO-URBBEOKESA-N 448.588 4.952 30 1 IJEF C[C@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 195171430 OPRKPOIDUCMTHC-JORZTUPXSA-N 447.391 4.980 30 1 IJEF NC(=S)NN=C1[C@H]2CCC[C@H]1[C@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 253650611 FYFKRWADMFHLDK-STEAMIEHSA-N 433.408 4.985 30 1 IJEF N#Cc1cc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2cc1C(F)(F)F 587004472 WXAIGXVMYHOSNY-AWEZNQCLSA-N 448.246 4.940 30 1 IJEF Cc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587892170 MACKMJLXVAKRLA-UHFFFAOYSA-N 429.116 4.914 30 1 IJEF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cncc(C#N)c2)[C@H]1c1cccs1 1857586051 SSZSPMPGIDSIOO-FCHUYYIVSA-N 430.533 4.590 30 1 IJEF C=C1[C@H]2[C@@H](OC(C)=O)[C@@H]3CCC(C)=C([C@@H](OC(C)=O)C[C@@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356306855 SWONFRKOCZLVGR-PLQIRGAZSA-N 446.584 4.910 30 1 IJEF C/C(O)=N\c1ccc(NC(=O)[C@]2(C)Cc3c(-c4cccc(C(=N)O)c4)ccnc3O2)cc1 61927903 JOFCXDJZQUXIPN-DEOSSOPVSA-N 430.464 4.572 30 3 IJEF O=C(O)/C=N/O[C@@H](c1ccc(OCc2nc3cccnc3s2)cc1)C1CCCCC1 27748968 SPVDGZLZQYVQOE-HLQTZPMBSA-N 425.510 4.979 30 1 IJEF CCOC(=O)/C=C/c1c(-c2ccccc2)nc2n(c1=O)[C@@H](C)CC/C2=N\Nc1ccccc1 28254695 ZDTVRCSWKKQXRN-SFETXKQOSA-N 442.519 4.658 30 1 IJEF CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)CCSC 43327998 ICFLJHGXRDQSAM-YADHBBJMSA-N 441.726 4.875 30 1 IJEF Clc1ccc(Nc2nc(NCc3ccccc3)nc(NN=Cc3ccccn3)n2)cc1 299857650 OIGXFUQKECSIRB-UHFFFAOYSA-N 430.903 4.722 30 1 IJEF COc1cc2c3c(c1)O[C@@H](c1cn(C(=O)OC(C)(C)C)c4ccc(C#N)cc14)[C@@H](C2)C3=O 587432657 YNVSJRIRAIRTAB-GAJHUEQPSA-N 430.460 4.793 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc2c(C=O)cn(S(=O)(=O)c3ccccc3)c2c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c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C 22938566 CUYUGMHVGXPLGA-SWYRRKHMSA-N 437.603 4.978 30 1 IJEF CO/N=C(\c1ccccc1/C=N/O[C@H](C)c1ccccc1C(F)(F)F)c1nccn1C 103180465 FDEHKNNIPFGBIS-JBHYNXGPSA-N 430.430 4.949 30 1 IJEF N#Cc1nc(Cl)cc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c12 587025833 ILRCZXVHXWOOIU-XKQJLSEDSA-N 425.945 4.619 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ncnc(Cl)c2cc1Cl 587886658 OOAJUIIQTZGWTR-UHFFFAOYSA-N 439.129 4.954 30 1 IJEF Nc1c(Cl)cc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892687 LACLYTSQDQEVNV-UHFFFAOYSA-N 435.660 4.958 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1 587902739 OOBHKHCFNOMPAS-UHFFFAOYSA-N 426.944 4.806 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(F)(F)F 587913682 CCYWFUVEERBSEI-UHFFFAOYSA-N 443.874 4.552 30 1 IJEF CC1(C)COB(c2ccc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc2)OC1 963197256 SHFILKMONLPFEX-SXOMAYOGSA-N 436.364 4.667 30 1 IJEF Cc1ccnc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1 95582065 VHRJRZFNWVJDQM-UHFFFAOYSA-N 448.529 4.978 30 1 IJEF C[C@H]1CCCc2c1nc(NC(=S)NC(=O)c1ccccc1)c(C#N)c2-c1cccn1C 169403770 DTIHAKOTDFNCCR-HNNXBMFYSA-N 429.549 4.525 30 1 IJEF N#Cc1cccnc1NCc1cccc(-c2nc3c(Br)cnc(Cl)c3[nH]2)c1 587230153 IEDZFMJTFDCALU-UHFFFAOYSA-N 439.704 4.920 30 1 IJEF O=c1c2c3c(sc2ncn1/N=C/c1ccc(Cl)cc1)CN(Cc1ccccc1)CC3 653764391 XROVTWWOPCHJEZ-RPPGKUMJSA-N 434.952 4.552 30 1 IJEF COCCOCC[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505023 WXFHYLPDYNKHIU-KICSVEGRSA-N 433.616 4.937 30 1 IJEF CCc1nc(N)ccc1C#Cc1c(-c2ccc(C(=O)N3CCCC3)c(F)c2)ccnc1CC 202384926 LFYPWGHGCLLBTC-UHFFFAOYSA-N 442.538 4.626 30 1 IJEF C=CCc1ccc(OCCCc2cn(Cc3ccccc3Br)nn2)c(OC)c1 1857635918 GFXJSGVKNIKXTI-UHFFFAOYSA-N 442.357 4.838 30 1 IJEF COc1ccc2c(c1)c1c3c(c4c5ccccc5n(CCCC#N)c4c1n2C)C(=O)NC3=O 14944036 GNDQZUHGDSHJEI-UHFFFAOYSA-N 436.471 4.635 30 1 IJEF CC(=O)OC[C@H]1C2=C(C(=O)C(Br)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@H]12 205648151 WMQHHRZAZZWFPK-DLQQFWPKSA-N 437.374 4.765 30 1 IJEF C[C@H]1CCC(=O)O[C@H]2C[C@]3(C)[C@H]4[C@H](O)C[C@@H]5C(C)(C)C(=O)C=C[C@]56C[C@]46CC[C@@]3(C)[C@H]12 255221818 JTYFNPPXDSFFCZ-MVSJJODTSA-N 426.597 4.693 30 1 IJEF C=C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccc(OC)cc3)oc12 299820808 ITUKDKJIZUOMKK-KRWDZBQOSA-N 446.455 4.912 30 1 IJEF CCCc1c(O)ccc2c1O[C@](C)([C@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1)CC2=O 587464154 JRMKAQGZZPSCQS-VGSWGCGISA-N 446.425 4.866 30 1 IJEF N#CCOc1ccc(Br)cc1[C@@H]1c2cccc(F)c2CCN1[C@@H]1CCSC1 962717416 UUBFOSCLRLGWAN-VFNWGFHPSA-N 447.373 4.944 30 1 IJEF C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(c3cnc(C4CC4)cn3)C(=O)O2)C1 1857590000 ZKTUOTOXMOHSDN-DQEYMECFSA-N 442.523 4.551 30 1 IJEF O=C(O)CCCCO/N=C(/c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)n1ccnc1 13738908 MVLFFWAWLSEFGL-IHNLPELVSA-N 425.916 4.996 30 1 IJEF CCCCCCCCCCC[C@@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1 85877675 BOANJIXVLGYHLA-RUZDIDTESA-N 438.745 4.809 30 1 IJEF biogenic COc1ccc([C@@H]2C3=C(Nc4[nH]nc(-c5ccccc5)c42)c2ccccc2C(=O)C3=O)cc1 103266845 AZPKFFRMFCGULR-HXUWFJFHSA-N 433.467 4.819 30 1 IJEF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc(Cl)nc(C#N)c3[nH]1)N2 587030719 HEVXUXBMCBWDBG-JHFYRWCBSA-N 430.946 4.610 30 1 IJEF C=CCN(C[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)C(=O)OCc1ccccc1 587738800 CZZJNTTZRYOXKK-BEFAXECRSA-N 447.348 4.988 30 1 IJEF CC(C)(C)n1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21 587896234 OKGDTRUXWCGKCZ-UHFFFAOYSA-N 432.326 4.948 30 1 IJEF C=CCc1ccc(OC)c(O[C@H](C)[C@@H](OC(C)=O)c2ccc(OC)c(OC)c2)c1OC 45351085 UUAVCSCWNKVAGM-IVZQSRNASA-N 430.497 4.521 30 1 IJEF biogenic C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C 137578533 ZFOHABSAPGXGJH-NFPFBVMUSA-N 448.688 4.691 30 1 IJEF CC(C)CCC#C[C@H](O)[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 253637752 KBPRQNVYXNBBKV-HPFVLYCFSA-N 426.597 4.712 30 1 IJEF Cc1cc(C=O)c(C)n1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882375 WQUHOROWQXFNQN-UHFFFAOYSA-N 439.342 4.924 30 1 IJEF COc1sc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897527 HXGJUHGSCZJVHM-UHFFFAOYSA-N 433.154 4.536 30 1 IJEF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C(O)=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356425973 UPPDUUYKGCTGGI-YSGLBVSFSA-N 442.596 4.555 30 1 IJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCc2cnc[nH]2)C1=O 2356580127 LRDWHMBNXVZVHJ-RNKGKRHBSA-N 437.584 4.579 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@](C)(O)C[C@H](O)[C@H](O)C(C)C 2356590401 MRYORDBNMGSEIJ-NNKIXODWSA-N 432.645 4.676 30 1 IJEF CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(Cc3ccccc3)c2C)C1 38360100 SQQLRUQGUJKQAM-DKUDOZJNSA-N 444.579 4.625 30 1 IJEF Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C(C)(C)O)c3o2)cc1 45351552 DPSYAEWABAXSIW-UHFFFAOYSA-N 441.487 4.920 30 1 IJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CCc4c[nH]c5ccccc45)C(C)=O)[C@H]3C[C@@H]12 82051836 RUIWWQYLJKRZNK-HNVWRSRTSA-N 434.580 4.873 30 1 IJEF C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(C(=O)OCc5ccccc5)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3 102951588 QJSRAQJVJRQWLX-LVDHDHOHSA-N 438.564 4.719 30 1 IJEF COc1cc(/C=C2\CCCc3c2nc(N)c(C#N)c3-c2ccc(O)c(OC)c2)ccc1O 473134446 CMDCWHOXLDXNLO-MHWRWJLKSA-N 429.476 4.508 30 1 IJEF CCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O 1772571613 NSQAQZIGURRCJE-GFCCVEGCSA-N 432.513 4.542 30 1 IJEF C=C(C[C@H](O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356386909 ABAPYVVRZZEXPC-BNFBSLCESA-N 446.672 4.611 30 1 IJEF C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1OC 14780959 MGGKKQSMNYJQEX-NRFANRHFSA-N 436.504 4.868 30 1 IJEF biogenic Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)s2)ccc2[nH]ccc12 45252974 JNXDDALKPXMKQB-UHFFFAOYSA-N 442.592 4.963 30 1 IJEF C=C1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 119272145 NTVAFGGHUHTGEK-NVSGPKSRSA-N 428.613 4.893 30 1 IJEF in-man CCCN(CCC)C[C@@H](O)CN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1ccccc1 169307358 POBBMBLNRAJIKB-XWKFZOPVSA-N 437.609 4.774 30 1 IJEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccc(CN)c1 169704801 BJBLNPIEOSLSLT-UHFFFAOYSA-N 449.514 4.706 30 1 IJEF O=C(O)COc1cccc2c1CCC[C@H]2CCO/N=C(\c1ccccc1)c1cccnc1 26025456 HZJWMQYWOBONQF-QJBTZEIISA-N 430.504 4.824 30 1 IJEF CCCCCCCCCCCCCCCC(=O)N1CCC[C@@H]1[C@H](O)CP(=O)(O)O 43640909 VDNUOTUEHHFXCO-NHCUHLMSSA-N 433.570 4.997 30 1 IJEF O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)SC1=S 66252126 QFNISYYUYSTDKU-KKJJYVQDSA-N 443.933 4.522 30 1 IJEF COc1ccc2[nH]cc([C@@]3(CC#N)N[C@H](C)Cc4cc(Br)c(F)cc43)c2c1 587802860 OANRMXGAMNZQCM-GTJPDFRWSA-N 428.305 4.770 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1 587906138 RXXOIDWEKMKJOI-UHFFFAOYSA-N 441.955 4.967 30 1 IJEF C[C@](C#N)(COc1cc(Cl)ccc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1 29044194 LCRHPJDLDGODHC-KRWDZBQOSA-N 433.213 4.983 30 1 IJEF N#Cc1ccc(OCCCCCn2cc(/C=C3\N=C(S)NC3=O)c3ccccc32)cc1 43079731 FGIKASKTKROYNK-STZFKDTASA-N 430.533 4.519 30 1 IJEF CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CNC2CCCCC2)c(OC)c1 44281183 NUVVKQGLRPVPMX-QHCPKHFHSA-N 448.648 4.724 30 1 IJEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]21C 62178927 DZIWDYAOHLYJGW-DDEQHYEBSA-N 431.576 4.600 30 1 IJEF C[C@H](C[C@@H](NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)NCC#N)c1ccccc1 82065308 JLDRUDUNIHLMKQ-HOYKHHGWSA-N 445.950 4.939 30 1 IJEF C#CCOCCCCCCOc1ccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)cc1 1772639545 JXUFMMUZOYFQOP-UHFFFAOYSA-N 446.595 4.571 30 1 IJEF CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCCC2)C[C@@]2(C(=O)OCC)CCCC=C12 95566860 PMYYCRYBAWFUDD-RLWLMLJZSA-N 446.632 4.825 30 3 IJEF CC[C@@]1(c2cccc(Oc3cc(Cc4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O 13523477 GEOWAWJUOWQWJH-MHZLTWQESA-N 442.563 4.965 30 1 IJEF C/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccnc1)C(=O)O 13557796 ZHWJNOXYARXBIJ-QQNPRBCQSA-N 427.460 4.775 30 1 IJEF Cc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NO)c[nH]4)c3)cc2)c1 116233828 BQXJKTNDTCAOCP-UHFFFAOYSA-N 443.463 4.940 30 1 IJEF CN(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1c(Cl)cccc1Cl 118359004 QQIFVPIHTLBONE-UHFFFAOYSA-N 438.355 4.947 30 1 IJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1NCC(F)F 587892583 ULECPOBUSMBMKR-UHFFFAOYSA-N 425.306 4.998 30 1 IJEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(O)nc(O)nc2[nH]1 587964737 GZLFKVVFOJMJEG-VMQAFWMYSA-N 426.561 4.701 30 1 IJEF CC1(C)C=Cc2c(cc3c4c2sc2ccccc2c4nn3CCOS(C)(=O)=O)O1 26579782 WACHLTZFCFJXBX-UHFFFAOYSA-N 428.535 4.565 30 1 IJEF COc1c(C(=O)OC[C@H](C)CC2=C(O)C(=O)c3ccccc3C2=O)ccc2ccccc12 28459977 OTKJZYWARYVFPT-OAHLLOKOSA-N 430.456 4.923 30 1 IJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C(=O)OC2CCCCC2)[C@@]13C(=O)O 40818589 GOPLECLSPSZDAM-SWBNSDISSA-N 428.569 4.787 30 1 IJEF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccc(C#N)cc3)n2)C1 82159447 DWNSBAPFOBCCBJ-KDURUIRLSA-N 431.584 4.902 30 1 IJEF N#CC1(COc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CCC1 587882384 WXZJLUUFGSTEKP-UHFFFAOYSA-N 427.331 4.776 30 1 IJEF COc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587892258 DAJSORRUSSOIPN-UHFFFAOYSA-N 430.253 4.926 30 1 IJEF C=C(c1ccc(OC)c(C#CCCCC(=O)OCC)c1)c1cc(OC)c(OC)c(OC)c1 1857541430 CYXQVFLKNGKXEL-UHFFFAOYSA-N 438.520 4.867 30 1 IJEF C=C(C(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 2356617333 YCYJLHFHRKUCQX-QMBTZTELSA-N 448.688 4.547 30 1 IJEF CC(C)[C@H](C)C=C[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO 2356653654 NYXIHJMIRFLNCA-GKTHOFNDSA-N 444.656 4.533 30 1 IJEF CC(C)CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2 14958263 XVVSOWSUELKWKU-UHFFFAOYSA-N 444.923 4.655 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)[C@@](C)(O)CO)C[C@@H](O)C[C@@H]1O 169357441 BXQJQHRLBLTYMC-RITDPBSNSA-N 444.656 4.699 30 1 IJEF Oc1ncnc2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc12 586979146 RCNGIDBBNHJWJT-UHFFFAOYSA-N 443.692 4.587 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@]3(C)C(=O)CC[C@H]3[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]31)O2 587410170 YRQYYWIRUISIPH-NQMOYAIESA-N 447.575 4.992 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)c2[nH]cnc2c1 587891776 OOCGUIUGHAIMMI-UHFFFAOYSA-N 426.225 4.599 30 1 IJEF C=C1[C@H]2CC[C@]3([C@H]1O)[C@H](OC(=O)C=C(C)C)C[C@@H]1[C@](C)(C(=O)OC)CCC[C@]1(C)[C@H]3C2 2356634510 GJBZMWJNVIFUKU-UJQWCKRZSA-N 430.585 4.587 30 1 IJEF C=CCCCCCCCCCCCC[C@]1(O)C=C[C@@H]2N(CCCCNC(=N)N)CCCN21 2356822315 FUESHOQABYQNRA-RSXGOPAZSA-N 447.712 4.709 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(CO)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 3798287 ZJTNZJXJGKCJEG-ALXHSOSYSA-N 432.645 4.677 30 1 IJEF O=[S@]1O[C@H](c2ccc(Cl)cc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 26007115 LWWFITJFMDRZES-DDWQGHIRSA-N 444.727 4.501 30 1 IJEF CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@H]([C@H](C)C=O)C(=O)C=C12 26473623 HQTRGVTXQWSLRW-KAAUXXNMSA-N 432.557 4.522 30 1 IJEF C=C(C)c1ncccc1C(=O)Nc1ccc(C(C)C)cc1N1CCN(c2cnccn2)CC1 84614568 OKOHGNSSDWOETK-UHFFFAOYSA-N 442.567 4.607 30 1 IJEF CC[C@H]1C#CC[C@H](Cc2ccc(O)c(OC3CCCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 85628405 RRHHSSQZDAWQTM-RBODFLQRSA-N 428.569 4.769 30 1 IJEF biogenic,in-vitro CCCCCCCCCCCC[C@@H]1C=C2C(=O)O[C@@]3(C)O[C@@]4(C)OC(=O)[C@]1(C=O)[C@H]4[C@@H]23 169703049 NQKYSWXFFIKVTK-YXJOVCLVSA-N 432.557 4.848 30 1 IJEF COC(=O)c1cc(Cl)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1 587090095 LGNGGOKLCZFDBY-UHFFFAOYSA-N 428.638 4.928 30 1 IJEF COc1cc(C(=O)NCCCCCCCCC/C=[N+](\[O-])C(C)(C)C)cc(OC)c1OC 1857553243 YJGIWJVULLXPNM-QQXSKIMKSA-N 436.593 4.943 30 1 IJEF CC[C@H]1[C@@H]2Nc3ccc(Cl)cc3C(C)(C)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 71281919 MGKGPNANXOTYLE-SESVDKBCSA-N 434.989 4.751 30 1 IJEF C[C@H]1[C@@H](NC(=O)c2cnc(N3CCCCC3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@@H]1C2(C)C 82154653 ITNUVARRIPRVFK-QRRACGJLSA-N 443.595 4.806 30 1 IJEF CC(C)(C)Nc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879925 KXGIBTRIIBKIEZ-UHFFFAOYSA-N 434.323 4.822 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc(Br)c1Cl 587888908 DCZNWPKGEZIOME-UHFFFAOYSA-N 432.532 4.515 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(C2(CNC(=O)OC(C)(C)C)COC2)cc1 587906186 UEDAHCJWEAVNOE-UHFFFAOYSA-N 427.928 4.541 30 1 IJEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4cccnc4)cc3O2)cc1 1857558021 SAFFALVHMVVWEJ-CVDCTZTESA-N 429.472 4.549 30 1 IJEF O=C(/C=C/c1cccc(NS(=O)(=O)c2ccccc2Cl)c1)c1nc2ccccc2[nH]1 1857645124 XJUSQQJJUGBSHI-OUKQBFOZSA-N 437.908 4.913 30 1 IJEF Cc1cccc(Nc2nnc(SCC(=O)[C@H](C#N)c3nc4ccccc4[nH]3)s2)c1C 18046599 MLVGQTINZBPXIO-AWEZNQCLSA-N 434.550 4.743 30 1 IJEF COc1ncccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccoc2)cc1 96176692 OUOREWFYOHFSLK-QFIPXVFZSA-N 432.476 4.865 30 1 IJEF COc1cccc(CNC(=O)c2ccc3cc(Oc4ccc(C#N)cc4)ccc3n2)c1OC 584629273 CLFCTDVRRZKIGP-UHFFFAOYSA-N 439.471 4.846 30 1 IJEF COc1ccc(Nc2ncnc3c2[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)O3)cc1 1772614134 GBEMVZOHWBVQLB-HXUWFJFHSA-N 444.447 4.668 30 1 IJEF O=C1/C(=N\N=C\c2coc3ccccc3c2=O)c2ccccc2N1Cc1ccc(Cl)cc1 1857538454 ZTJPHTVCOZTYFS-YAMSDLRVSA-N 441.874 4.816 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(COCC#CC(C)(C)O)[C@H]2CC[C@@H]3C(C)C)C[C@@H](O)C[C@@H]1O 3960106 JZBYHWKQWSLBDQ-NBCLANQFSA-N 442.640 4.554 30 1 IJEF CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)C(F)(F)F)C(=O)NCC#N 14971235 QKEJYPYBQSRFEX-PMACEKPBSA-N 439.428 4.879 30 1 IJEF CCCCCCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2cccc([N+](=O)[O-])c21 38152103 QVEVCSDHUZIDCF-UHFFFAOYSA-N 446.507 4.921 30 1 IJEF COc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(I)c1 587180429 QULNXDYMMNZJKC-UHFFFAOYSA-N 443.166 4.734 30 1 IJEF Cc1cc(C(=O)OC(C)(C)C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878529 JBISQRXCAJARSQ-UHFFFAOYSA-N 432.347 4.968 30 1 IJEF COC(=O)c1sc2nc(-c3ccccn3)c(C#Cc3cc(Cl)ccc3OC)cc2c1N 587921058 QEDAKQDSVLWSNM-UHFFFAOYSA-N 449.919 4.789 30 1 IJEF C=C(C)CN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1 1772604315 RIDKTDMXJSXQEJ-ATIYNZHBSA-N 431.580 4.956 30 1 IJEF C=C1OC(C)=CC(O)=C1C(=O)/C=C/c1ccc(Oc2cn(-c3ccc(OC)cc3)nn2)cc1 1857546134 AXSYNLZMZHVXAV-AWNIVKPZSA-N 443.459 4.910 30 1 IJEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1NC(=O)c1ccccc1)c1ccc(C#N)cc1 13559225 XXEJXGJRAHZBLT-SANMLTNESA-N 447.498 4.722 30 1 IJEF C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 14449589 QISGCNZPAGFKFT-FGFYRLLUSA-N 442.552 4.959 30 1 IJEF endogenous,in-man C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)[C@]2(C)CO2)C[C@@H](O)C[C@@H]1O 29544783 FMKUQGFLXWBDRU-GYKRDULBSA-N 430.629 4.694 30 1 IJEF COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCCF)c(OC)c2)cc1OC 102076679 ITLCVSCNEORFOE-UHVVPZLISA-N 428.456 4.798 30 1 IJEF COc1ccc(/C=N/n2cnc3c(c2=N)[C@H](c2ccccc2)C2=C(CCCC2)N3)cc1OC 103191784 KWBWMLRSUAXDAF-SGJFRXDBSA-N 441.535 4.647 30 1 IJEF CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 255213994 GUERPVMWCQXYEU-MRMGEWNISA-N 444.656 4.820 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(F)ccc(Br)c1F 587894751 YKHAHFFRCIRTQJ-UHFFFAOYSA-N 447.106 4.939 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)[C@H]2C(=O)O 587908289 XVWMFGYOZYAYIT-OAQYLSRUSA-N 441.911 4.667 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(N)c2)cc1 587919130 GRJBPFNVGSHNOH-UHFFFAOYSA-N 447.343 4.785 30 1 IJEF COC(=O)C1=C(C)[C@@](C)(CC=C(C)CCC=C(C)CC[C@H](O)C(C)(C)O)C(O)=C(C)C1=O 2356361151 VNRQTAPIHLWPOG-RXFWQSSRSA-N 448.600 4.872 30 1 IJEF CO/C(=C/C(=O)C(Cl)(Cl)Cl)CC/C(=C\C(=O)C(Cl)(Cl)Cl)OC 6041115 HPKGONPDLFYGCN-KQQUZDAGSA-N 432.942 4.706 30 1 IJEF C[C@](C#N)(COc1ccccc1C(F)(F)F)NC(=O)c1ccc(OC(F)(F)F)cc1 29044588 IAUBRDAMLNUACO-KRWDZBQOSA-N 432.320 4.695 30 1 IJEF CO/N=C(\c1ccccc1/C=N/O[C@@H](C)c1ccc(C(F)(F)F)cc1)c1nccn1C 103191109 SEKNHDZUFFRCRA-VOFQYGHGSA-N 430.430 4.949 30 1 IJEF CN(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccccc1C(F)(F)F 118143632 FCIRIZADGAQBMB-UHFFFAOYSA-N 437.462 4.659 30 1 IJEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1nnc(C(C)C)[nH]1 150063884 BCJPTUSEXOLHJM-UHFFFAOYSA-N 428.540 4.872 30 1 IJEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)OC2CCCCC2)[C@@]13C(=O)O 195293897 GOPLECLSPSZDAM-LSTYTIFMSA-N 428.569 4.787 30 1 IJEF Cc1c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1-c1ccc(C#N)cc1 587763785 MLCPYPAVDPPPCQ-MCMMXHMISA-N 439.332 4.752 30 1 IJEF Cc1ccccc1Nc1ncnc2cc(NC(=O)CCCCCCC(=O)NO)sc12 1772628352 DFCKIDWUCNZKQX-UHFFFAOYSA-N 427.530 4.528 30 1 IJEF N#Cc1nnn(CCn2c(-c3ccccc3)c(-c3ccccc3)oc2=O)c1-c1ccccc1 1857654665 ZBCXNQHQLMGSNQ-UHFFFAOYSA-N 433.471 4.606 30 1 IJEF COCc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc2sc(C)nc2c1 96176737 IBLUFVIMFLNVNV-NRFANRHFSA-N 436.533 4.876 30 1 IJEF COc1ccc(C(=O)Nc2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)cc1 102957575 IKJMTNUIIZTYRD-UHFFFAOYSA-N 432.863 4.889 30 1 IJEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 205185510 MCQZOFFNRLHOQF-XPTCQIDMSA-N 446.672 4.899 30 1 IJEF CCCc1c(O)ccc2c1O[C@@](C(=O)OCC)([C@@H](C#N)c1ccc(Cl)cc1)CC2=O 587462025 MREHDUCLAWUJGI-FDDCHVKYSA-N 427.884 4.573 30 1 IJEF CN(C)C(=O)c1ccc(CNc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1 1857567843 PBBTURGYDJSXIM-UHFFFAOYSA-N 437.425 4.692 30 1 IJEF C=C1CCC=C(C)CC[C@@H]2C([C@H](CC=C(C)C(=O)OC)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 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C=C(CC[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356424835 WSMFTAOUFQTYDT-IHYAEPDHSA-N 446.672 4.611 30 1 IJEF C=CCN1CCN([C@H](c2ccccc2)c2ccc(C(=O)Nc3ccc(OC)cc3)cc2)CC1 28760487 YGFATRWSUQNXGF-HHHXNRCGSA-N 441.575 4.841 30 1 IJEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c(Cl)c1Cl 40919062 BHUATUDNWJUAIJ-UHFFFAOYSA-N 439.251 4.774 30 1 IJEF CCOC(=O)c1c(/N=C/c2nc(-c3cccc(OC)c3)oc2O)sc2c1CCCC2 103537905 WDHWGCSHZBQOAN-FSJBWODESA-N 426.494 4.923 30 1 IJEF C[C@H](NCCc1ccc(NC(=O)Nc2cnc(C#N)cn2)cc1Cl)c1ccc(F)cc1 140073087 PVOFLDYQBCBZIT-AWEZNQCLSA-N 438.894 4.678 30 1 IJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2([C@@H](O)C#CCC2CCCC2)[C@]13C(=O)O 169360045 JXEWVLUMGXVMPQ-FFGLEBOOSA-N 438.608 4.856 30 1 IJEF CCCCCCC[C@@H](CC(=O)CCc1ccc(O)c(OC)c1)n1cnc2c(N)ncnc21 238761507 NLNHJQPOBHCYDD-SFHVURJKSA-N 439.560 4.616 30 1 IJEF N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccccc2F)c1 299871703 ZABCDKZHWJTAQM-UHFFFAOYSA-N 427.457 4.528 30 1 IJEF Cc1cc(Cl)ccc1C#Cc1nc2c(I)cnc(Cl)c2[nH]1 587067275 RKEQYDKVVMHNTO-UHFFFAOYSA-N 428.060 4.578 30 1 IJEF CCCCOc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C=O)cc1OC 587877497 NHVHPGGOZXMSLB-UHFFFAOYSA-N 448.346 4.704 30 1 IJEF N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6nccnc56)CC4)CC3)c2c1 101181692 HHLZERFRYKABGR-OYRHEFFESA-N 436.563 4.831 30 1 IJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 101927282 OSAMNHMHEOXLMQ-JAABVPQISA-N 448.475 4.978 30 1 IJEF CC(=O)N(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1c(C)cccc1C 118352293 QYZSGXRETVRSTK-UHFFFAOYSA-N 439.556 4.516 30 1 IJEF CC1=C[C@@H]2C=CC[C@H](C)CCC[C@@H](O)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 299816772 QSSICOOAJDSOCS-BCVVUIFASA-N 447.619 4.795 30 1 IJEF C#CCOc1c(Cl)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587691017 BEUSGZXQCYUCJU-JEOXALJRSA-N 438.724 4.886 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCc2ccccc2)n1 587890156 SDXOXEGJVWVEIP-UHFFFAOYSA-N 425.315 4.678 30 1 IJEF COc1ccc(C(=O)[C@@H]2C(=O)O[C@@](C)(CCCC(C)=CC(=O)CC(C)C)[C@@H]2C)c(O)c1 2356510918 RCBZGJUPMKCDAF-SEIFXHLTSA-N 430.541 4.883 30 1 IJEF Cc1nsc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1 95584904 QCSHEAVOKYIGDL-UHFFFAOYSA-N 448.529 4.978 30 1 IJEF CC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O 206301571 DTGVHLBCMZQKBB-UHFFFAOYSA-N 432.557 4.681 30 1 IJEF CCOc1ccccc1[C@](N)(c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(F)(F)F 587091890 HMEJVTYIKIQMPZ-KRWDZBQOSA-N 428.336 4.617 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NC2CCCCC2)cc1 587885302 YKTYDIDPLYZJMO-UHFFFAOYSA-N 443.374 4.766 30 1 IJEF C=C(C)[C@H]1Cc2c(O)c(-c3cc(=O)c4c(O)c5c(cc4o3)OC(C)(C)C=C5)cc(O)c2O1 13460530 KXXRGKKZNNZXRP-QGZVFWFLSA-N 434.444 4.641 30 1 IJEF biogenic COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N\Cc2ccccc2)cc1 150338677 XQPJLEFVORRPHQ-XYGWBWBKSA-N 428.448 4.781 30 1 IJEF aggregator COC1=C[C@@H](C(=O)NCc2ccc(Br)cc2)[C@H](C)[C@@H](c2ccccc2)CC1=O 169354813 SKYMYOCIGAJCBX-UIAACRFSSA-N 442.353 4.605 30 1 IJEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@]21C 2356543384 PDOBRXPSYHWYSM-NITDYADCSA-N 430.629 4.574 30 1 IJEF C#CCN(C)Cc1cc2cc(OCCC3CCN(Cc4ccccc4)CC3)ccc2n1C 72316997 MDLQDZAGZXYYJT-UHFFFAOYSA-N 429.608 4.924 30 1 IJEF CCCCCNC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880227 UFJBFLPPOCBMOT-UHFFFAOYSA-N 431.363 4.624 30 1 IJEF O=C[C@@H](Oc1ccc(Cl)cc1)[C@@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962955855 LRUXNUKGVKMGAW-QUCCMNQESA-N 439.861 4.698 30 1 IJEF N#Cc1ccccc1C[C@@]1(c2ccccc2C(F)(F)F)NCCc2c(C(=O)O)cccc21 963130521 JIQSTQWWQXWDPK-XMMPIXPASA-N 436.433 4.907 30 1 IJEF CC1(C)N=C(C2CCCCC2)c2ccc(C#N)cc2N(c2ccc(NCCN)cc2)C1=O 1857586578 VPHICMKCJCZEGG-UHFFFAOYSA-N 429.568 4.755 30 1 IJEF CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]4O 2356332299 DLLUWZHECHNYLY-AKFNGLTASA-N 430.629 4.622 30 1 IJEF COC1(c2cc(F)cc(Sc3ccc4c(c3)CC/C4=N\OCC#N)c2)CCOCC1 28762621 ZZXPUGKZTONMBD-XTCLZLMSSA-N 426.513 4.819 30 1 IJEF COc1ccc([C@](C#N)(CCCN2CCN(c3ccccc3F)CC2)C(C)C)cc1OC 299836869 IEOIAFRLSPTDBB-SANMLTNESA-N 439.575 4.863 30 1 IJEF N#Cc1nc(Cl)cc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c12 587178897 NTEJIIRTZJWLLI-UHFFFAOYSA-N 448.573 4.773 30 1 IJEF N#CC[C@]1(c2ccc(-n3cccn3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343809 VJSGLAKLBWHAHP-AOYPEHQESA-N 439.446 4.885 30 1 IJEF N#Cc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3c2c(Br)cc2n[nH]cc23)cc1 587621790 IZXVUFXCSQJVHK-UHFFFAOYSA-N 433.187 4.928 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C(=N/N)c2ccccc2)(c2ccccc2)N1 587748256 VYDLYRTWZDIZAL-QSCAQHFNSA-N 438.344 4.729 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(OCc2ccccc2)c1 587888200 HHCDYNAYHPDVPD-UHFFFAOYSA-N 425.315 4.678 30 1 IJEF COc1sc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587897398 BGQWSDARFWLJPD-UHFFFAOYSA-N 433.154 4.536 30 1 IJEF COc1cc2c(cc1OC)C(=O)[C@@H](C[C@H]1C=CN(Cc3ccccc3C)C=C1C(C)=O)C2 1772583917 UXXRHYNFNMKJKO-KNQAVFIVSA-N 431.532 4.876 30 1 IJEF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23O[C@@H]3[C@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C 2356312509 DBJWGAREGVFGBK-SKWFASNFSA-N 434.661 4.686 30 1 IJEF CCCCCC=C(C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(c3c(C)cccc3O)OC=C2C1=O 2356595878 WJUXIDJEIYLXTQ-SANMLTNESA-N 436.504 4.862 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C[C@]3(C[C@]12C)C(=O)[C@]1(C)CC[C@H](O)C[C@]1(O)[C@H]3C=O 2356724958 FGACGNLWEYMSOL-CWTKDWHXSA-N 444.656 4.964 30 1 IJEF C=C(C(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 119264259 YCYJLHFHRKUCQX-GJXJNPLQSA-N 448.688 4.547 30 1 IJEF in-man C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 119279967 VCEIEQKXIVAQBX-NGSWUALHSA-N 430.629 4.685 30 1 IJEF in-man N#Cc1ccc(Oc2ccc3[nH]c(=NCc4ccc(OCCCN)cc4)sc3c2)cc1 1857538740 VOBRJUVHEAXQEY-UHFFFAOYSA-N 430.533 4.722 30 1 IJEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CC(=O)CC(C)(C)O)C[C@H](O)C[C@@H]1O 2356430226 QBJVXMITWJPQNF-NDXCEMSSSA-N 430.629 4.884 30 1 IJEF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)[C@H](O)C[C@H](C)C(C)(C)O 2356793556 KOYUOKDHYAXWHZ-QWGMAEMHSA-N 448.688 4.932 30 1 IJEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/c2cccc(F)c2)cc1 73223617 NLKWFVHGMYXEKR-SDNWHVSQSA-N 438.480 4.745 30 1 IJEF CO[C@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN/C(=N\c1ccc(C)cc1)S2 96938410 AXKDWQOBQCHKKI-XXBNENTESA-N 425.554 4.942 30 1 IJEF C/C=C(/C)C(=O)OC1=C(C)[C@H](O)C/C(=C(/C)[C@@H](CC=C(C)C)OC(=O)/C(C)=C\C)C1=O 219667593 REHFFKHCGCXUQM-BZAUSXKXSA-N 430.541 4.654 30 1 IJEF Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1C 299830475 WWCLRNJDXKXZEO-UHFFFAOYSA-N 441.557 4.836 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12 587888715 MROGRBWTGCTSFV-UHFFFAOYSA-N 435.694 4.537 30 1 IJEF CCCCCCC[C@H](C(=O)OCC)[C@@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966789 ADBGWLPTMNMKCK-AOSWFRPUSA-N 445.934 4.972 30 1 IJEF CCCCCCC#Cc1ccc(CO[C@H]2CN[C@H](C(=O)NCc3cccc(OC)c3)C2)cc1 1857634494 ZYCXPYVSYIWSNO-SXOMAYOGSA-N 448.607 4.581 30 1 IJEF C[C@@H]([C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O)[C@H]1C[C@@](C)(C(C)(C)O)O1 2356610552 PICAJQQOEBUQNI-CWKIINNOSA-N 442.640 4.836 30 1 IJEF CN1N=C(c2ccccc2)c2cc(Cl)ccc2N=C1N/N=C/c1ccc(N(C)C)cc1 1637767 KNGNRWVXLRCHPV-WGOQTCKBSA-N 430.943 4.715 30 1 IJEF CS(=O)(=O)c1ccc(-n2nc(COc3cc(F)cc(C#N)c3)cc2-c2ccccc2)cc1 13585679 QZDHBGDHOYXBBJ-UHFFFAOYSA-N 447.491 4.533 30 1 IJEF C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@@H]1C 22938570 CUYUGMHVGXPLGA-LZCXECNNSA-N 437.603 4.978 30 1 IJEF CCCCCCCCCCCCCC[C@@H](N)CN(CC(=O)OCC)CC(=O)OCC 43815807 KSAXWNKSXQDQKL-JOCHJYFZSA-N 428.658 4.833 30 1 IJEF C=CCc1cccc2nc(-c3ccccc3NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[nH]c12 586949518 XUJZRCLDDUURJV-UHFFFAOYSA-N 448.504 4.976 30 1 IJEF CC1(C)OB(c2ccc3c(c2)[C@]2(CCC3)c3ccc(F)cc3C[C@H]3CCCN32)OC1(C)C 963114464 TUGXTDLCVQFSDF-AMGIVPHBSA-N 433.376 4.725 30 1 IJEF COc1ccc([C@H]2C/C(=N\CCCN(C)C)c3c([nH]c4ccc(Cl)cc4c3=O)C2)cc1 27085620 FFECHBLBZDOIHC-UPWLQVFWSA-N 437.971 4.661 30 1 IJEF C[C@H](/C(O)=N/C[C@@H]1CCCO1)[C@@H]1Sc2ccccc2N(Cc2ccccc2F)C1=O 34145254 GSKVHDNNNZKYSS-WJPUGNRLSA-N 428.529 4.605 30 1 IJEF OC(c1cnc(C2CCN(c3ccc(F)cc3)CC2)s1)(C(F)(F)F)C(F)(F)F 64549522 HHAZUVFRIAGIHM-UHFFFAOYSA-N 428.373 4.978 30 1 IJEF CO/N=C(/C)c1ccc(N2C(=O)c3[nH]nc(C(C)(C)C)c3[C@@H]2c2ccccc2OC)cc1 96177164 SUSXTKKRRKSDCU-WHXCVRPHSA-N 432.524 4.836 30 1 IJEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 103994258 IMAANAOAIXRXDX-AZZGVMCLSA-N 434.330 4.837 30 1 IJEF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCCCC#N 587570506 JCGXIYVGBJYUCJ-DHLKQENFSA-N 431.444 4.786 30 1 IJEF C[C@]1([C@H](C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(F)cc2C[C@H]2CCCN21 963101737 LRYRPOHCGBEFCR-SYYKKAFVSA-N 431.433 4.859 30 1 IJEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cc(C(=O)O)ccc2Cl)cc1 1857539672 JNYHJRMYSBMLAX-FMIVXFBMSA-N 427.847 4.779 30 1 IJEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1C#Cc1ccccc1)c1ccc(C#N)cc1 3819449 BBVMIKDYONNPSU-MUUNZHRXSA-N 428.495 4.869 30 1 IJEF C[C@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)nc2N1 13124788 VGXCVJYJBDMTEG-MJVIPROJSA-N 448.543 4.625 30 1 IJEF CCCCCCCCCC(=O)N1CCN([C@H](CC)c2nc3ccccc3c(=O)n2C)CC1 49710939 PVIPZYSUGZMDHY-HSZRJFAPSA-N 440.632 4.670 30 1 IJEF COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2/C=C(\Br)C(C)=O)cc1 98084714 ZVBWCOJRFBXZAX-ODLFYWEKSA-N 442.269 4.781 30 1 IJEF COc1ccc(CCN(C)[C@H]2CC[C@@](C#N)(c3ccc(OC)c(OC)c3)CC2)cc1OC 103018076 CCKZPJOFNUSUGY-PGCGBBBBSA-N 438.568 4.599 30 1 IJEF CC(C)[C@H](C)C=C[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 2356679790 HCTBYXCIKJUVQB-ZBZDQMLMSA-N 442.640 4.548 30 1 IJEF O=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)NO 26579082 RQIQFTZXYLTNAK-UHFFFAOYSA-N 430.213 4.913 30 1 IJEF COCCCn1c(CN2C(=O)/C(=N/OC3CCCCC3)c3ccccc32)nc2ccccc21 43063240 NIGRJKBHFGGOME-AZPGRJICSA-N 446.551 4.673 30 1 IJEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(=O)OCC)[C@@H]1C#Cc1cccc(C)c1 169715374 SSFJRWAXWYVOAE-XZOQPEGZSA-N 429.516 4.591 30 1 IJEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3cccc(F)c3)CC1)CC2 299808103 LRAKDNHVXFFUJJ-KVSPAWLASA-N 445.582 4.876 30 1 IJEF N#CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(-c2ccccc2)n1 587582441 PQYPEFRSPPEMND-BKMJKUGQSA-N 437.455 4.872 30 1 IJEF N#Cc1cccc(C[C@]2(c3ccccc3C(F)(F)F)NCCc3c(C(=O)O)cccc32)c1 963128142 ZXPVDRBFEUKLAY-DEOSSOPVSA-N 436.433 4.907 30 1 IJEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C)=CCN1[CH]N(C)c2ncnc(N)c21 2356687110 FDEITHSKBFKLEE-HXZQRMBDSA-N 438.640 4.930 30 1 IJEF CC#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC 13492805 PLQLHGCLAWKBJG-UHFFFAOYSA-N 435.281 4.583 30 1 IJEF O=C(/C=C/c1cn([C@@H](/C=C/c2ccccc2)Cc2cccc(-c3ccccc3)c2)nn1)NO 72177345 LCEKXXMPMNCKTM-IJYAKESJSA-N 436.515 4.961 30 1 IJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)C#Cc2ccccc2)[C@]13C(=O)O 100937830 XVJREYIJBKDWBQ-NFTXDXDUSA-N 430.544 4.532 30 1 IJEF CCCCCCCS(=O)(=O)c1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587449423 OVMKTDHOTISOGD-HYBUGGRVSA-N 428.550 4.928 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c2cc[nH]c2c1 587889029 QNFUWADBGCJGJL-UHFFFAOYSA-N 436.136 4.948 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCCC2)c1 587913747 FSHKPIINWUNNSP-UHFFFAOYSA-N 443.874 4.552 30 1 IJEF C[C@H](C=O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 64624787 GDUNLMLXJUYQIN-HYHRANBUSA-N 434.661 4.589 30 1 IJEF in-vitro O/N=C(\NCc1cc(F)ccc1F)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72183294 OSGRUFKWKMIGDY-UHFFFAOYSA-N 427.304 4.634 30 1 IJEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4Cc3cc(-c4ccccc4)on3)cc2)c1 100106062 QGIPKGDFANHPBP-GEDMQLAQSA-N 432.527 4.820 30 1 IJEF CC(C)[C@@H](C)/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@]1(C)CC[C@]13O[C@@]21[C@H](O)[C@@H]1O[C@@]12C[C@@H](O)CC[C@@]23C 257460901 KAQBBVJKPGNKRN-VIYVMDRISA-N 444.656 4.868 30 1 IJEF endogenous,in-man CC(C)CCC[C@@](C)(O)[C@@H]1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO 2356332671 HYVXADHHWJJRCX-ZNMDJWFJSA-N 428.613 4.639 30 1 IJEF C[C@H](/C(O)=N/C[C@@H]1CCCO1)[C@H]1Sc2ccccc2N(Cc2ccccc2F)C1=O 34145252 GSKVHDNNNZKYSS-HZUJVAHNSA-N 428.529 4.605 30 1 IJEF Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1C#Cc1cc(-c2cnn(C)c2)c[nH]c1=N 1857540977 FZODOKBVEGNIFJ-UHFFFAOYSA-N 441.922 4.509 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 2356464604 PPPHAARYIMWGSU-CEMNDEGGSA-N 440.624 4.948 30 1 IJEF CC=C(C)C(=O)[C@@H](O)c1ccc(-c2ccc(C#C[C@H](CO)C(=O)CC(C)C)s2)s1 2356586721 LILLNCWTELOYKV-MWTRTKDXSA-N 430.591 4.621 30 1 IJEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 14449591 QISGCNZPAGFKFT-MBOISDLSSA-N 442.552 4.959 30 1 IJEF endogenous,in-man CCCCC/C=C\C[C@@]1(O)C=C(Br)C(=O)/C1=C/C=C/CCCC(=O)OC 101557331 SEUGRXZAXYVQIH-WSLYZSCVSA-N 425.363 4.932 30 1 IJEF COc1cc(Br)c(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)cc1OC 115232368 GPPBDRUBCOWLIV-KRWDZBQOSA-N 449.276 4.667 30 1 IJEF CC1(C)OB(c2cnc(Cl)cc2[C@H]2NCCc3c(Cl)cc(Cl)cc32)OC1(C)C 963118648 GPHIEBAHCICYRH-SFHVURJKSA-N 439.579 4.576 30 1 IJEF C=C1CCC[C@H](C)[C@H](OC(C)=O)CC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O 2356489755 IXEOVPVVFOJDJQ-PDMXFNFCSA-N 446.584 4.910 30 1 IJEF CN(C)c1ccc(C#Cc2ncnc(NCCc3c[nH]cn3)c2-c2ccc(Cl)cc2)cc1 28646484 HCSPMMMGFIPPMD-UHFFFAOYSA-N 442.954 4.641 30 1 IJEF O=C(O)c1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(C(=O)O)cc3)cc2)cc1 169306889 SAIVGXSOAFBTSD-IAGONARPSA-N 426.424 4.875 30 1 IJEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccccc1I)CC2=O 587472674 UTNIMRHHDZYRTN-HXUWFJFHSA-N 447.272 4.724 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)Cc2ccccn2)cc1 587884566 NDXQYWMZGHEHNJ-UHFFFAOYSA-N 437.326 4.524 30 1 IJEF CCCCCCCCc1ccc(OCCCC(=O)C(=O)NCCCC(=O)OCC)cc1 1857615469 MCEWEKKGIFHUFX-UHFFFAOYSA-N 433.589 4.777 30 1 IJEF COC1=C(O)c2c(n(C)c3ccccc3c2=O)[C@@](CC=C(C)CCC=C(C)C)(OC)C1=O 2356571507 TYOPPPFKARDLAQ-AREMUKBSSA-N 437.536 4.919 30 1 IJEF COc1nc(CC=C(C)CC=CC(C)=C[C@H](C)[C@H](O)[C@@]2(C)O[C@@H]2C)c(C)c(O)c1OC 2356632462 CEBWOMXCEYSUQN-VEROOCSVSA-N 431.573 4.669 30 1 IJEF C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@@H]1O[C@@H]1[C@]1(O)C(C)(C)[C@H](OC(=O)c3ccccc3)CC[C@@]21C 2356832266 JUGDFKRNCFZTTL-JXEWVSTNSA-N 436.548 4.736 30 1 IJEF CN[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)[C@@H](NC(=O)C=C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 40954743 CLUQFEVBBPGSGA-FXLGMTMQSA-N 426.645 4.803 30 1 IJEF biogenic C=CC(=C)CC[C@@]1(C)[C@@H](C)CC[C@]23[C@H](C[C@H](O)C[C@H]12)[C@H](OC(=O)CCC)O[C@@H]3OC(C)=O 96914961 PPMBXKDPXYHOGH-UVOJXFSVSA-N 448.600 4.907 30 1 IJEF COc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3ccnc3)c(C#N)c(N)n2)cc1 169327786 VROALRHOJUCUJL-UHFFFAOYSA-N 447.502 4.558 30 1 IJEF CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(OC(C)=O)=C3C2=CO1 238740801 DHKQPIFUIWJXRK-OYVYHWHUSA-N 430.884 4.541 30 1 IJEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2cncnc2[nH]1 586978738 FCTCBBCVYHINRZ-UHFFFAOYSA-N 427.693 4.882 30 1 IJEF CCOC(=O)[C@H]1C(=O)C=C(c2cc(C)ccc2O)C[C@@H]1c1cccc(Br)c1 1662711 RDHSVIVMQUOVDX-WIYYLYMNSA-N 429.310 4.782 30 1 IJEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1C#Cc1cccc(O)c1)c1ccc(C#N)cc1 13554073 RFDWGJYINANKTJ-MUUNZHRXSA-N 444.494 4.575 30 1 IJEF COc1ncccc1[C@@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccco2)cc1 96176476 PXMXXVIFKVBABH-HXUWFJFHSA-N 432.476 4.865 30 1 IJEF COc1ccc(CCNC(=O)c2ccc(C(=O)/C=C/C=C/c3ccncc3)cc2)cc1OC 1857535344 WHAVHIWROGTVFT-GGWOSOGESA-N 442.515 4.524 30 1 IJEF CC(C)[C@@H](C)C=C[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO 2356653655 NYXIHJMIRFLNCA-GRANYBFCSA-N 444.656 4.533 30 1 IJEF C=CC(=C)CC[C@@]1(C)[C@@H](C)CC[C@]23[C@H](C[C@@H](O)C[C@H]12)[C@H](OC(=O)CCC)O[C@@H]3OC(C)=O 96914962 PPMBXKDPXYHOGH-CZROZBDGSA-N 448.600 4.907 30 1 IJEF CC(C)[C@@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@@H]3CC[C@]12C 257592880 WDGGOKUICSKRHH-KVSYVSNTSA-N 446.672 4.852 30 1 IJEF endogenous,in-man Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]31)O2 587405682 YFOCXAGLCCYBOC-XBLHDAPHSA-N 449.591 4.784 30 1 IJEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N1CCCCC1 587881049 KFWYQOUVKRYFJI-UHFFFAOYSA-N 429.347 4.507 30 1 IJEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(Cl)nc(N)nc1N1CCCC1 963185264 FCDUOLHTBJRQRR-RBBKRZOGSA-N 444.970 4.525 30 1 IJEF N#Cc1ccc(=N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccccc3)CC2)[nH]c1 1857746410 VCNSLPOQKMCPOO-HCGLCNNCSA-N 425.536 4.515 30 1 IJEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC(=O)C(C)(C)O)C[C@H](O)C[C@H]1O 2356603208 BWFQMABKLLTETH-COEYPVNYSA-N 430.629 4.884 30 1 IJEF CC(C)Oc1c(/C(O)=N/c2nn[nH]n2)n(-c2ccccc2)c2cc(Cl)c(Cl)cc12 28769116 XWLUYKVULONOCC-UHFFFAOYSA-N 431.283 4.874 30 1 IJEF CC(=O)/C(Br)=C/c1cn(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccc(F)cc1 98084713 VUWRKTNPWCNTCQ-ZDLGFXPLSA-N 430.233 4.911 30 1 IJEF CC(=O)S[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@H]12 299809947 ZPVMZOPEIQIRIH-QIEFISAZSA-N 440.605 4.564 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(Cc2cccc(Br)c2)N1 587675597 AKMGZHBYEJWALP-ZMZPIMSZSA-N 441.138 4.522 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2ccc(Br)cc2)N1 587682226 RLKRLBSYTHQZQB-TZOQJCELSA-N 441.138 4.909 30 1 IJEF CCN(C)C(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc(C#N)cc1 82158965 ACSYMFCCORAUFI-UHFFFAOYSA-N 439.441 4.738 30 1 IJEF Cc1c(Oc2ccccc2OCCn2ccc(O)nc2=O)cc(Cl)c2ccc(C#N)cc12 584905077 KFUNYNPQHKSQRQ-UHFFFAOYSA-N 447.878 4.807 30 1 IJEF in-vitro CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587264022 QHZUGNOISCGVEZ-SNVBAGLBSA-N 448.357 4.713 30 1 IJEF COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@H](O2)C2=C(CC(C)(C)CC2=O)O3)cc1 36379188 WGYLETLZQPCYTG-AHWVRZQESA-N 436.504 4.853 30 1 IJEF CC(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)Nc4ccccc4)CCCCN3[C@H]2CO)cc1 95874444 JJXWNDWNGUIKBW-PVHODMMVSA-N 445.607 4.541 30 1 IJEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@](C)(O)C[C@@H](O)[C@@H](O)C(C)C)CC[C@@H]12 223940074 MRYORDBNMGSEIJ-ATWRLLBHSA-N 432.645 4.676 30 1 IJEF in-vitro C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Br)o2)N1 587685317 SJEAQCSDLFEESF-FVMDXXJSSA-N 428.099 4.635 30 1 IJEF CC(=O)O[C@]1([C@@H]2OC(C(=O)CC(C)C)=C(C)[C@@H]3CC[C@@H](C)[C@H]32)Oc2cccc(C)c2C1=O 2356464907 FUSPELHEBSYWMX-JSNQNQQQSA-N 440.536 4.780 30 1 IJEF COc1nc(CC=C(C)CC=CC(C)=C[C@H](C)[C@H](O)[C@]2(C)O[C@@H]2C)c(C)c(O)c1OC 2356632459 CEBWOMXCEYSUQN-BZNNTKIOSA-N 431.573 4.669 30 1 IJEF N#Cc1cncc(-c2cccc(OCCN3CCOCC3)c2)c1Nc1ccc2[nH]ccc2c1 40874516 PNCPCHTVYFDRTP-UHFFFAOYSA-N 439.519 4.556 30 1 IJEF C=C(C(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 119264617 YCYJLHFHRKUCQX-WZISPIGSSA-N 448.688 4.547 30 1 IJEF in-man CCCCCCCCOc1cc2nc([C@@H]3CSCC(=O)N3)[nH]c2cc1Br 587043735 LYMYGXMCUUQAQZ-INIZCTEOSA-N 440.407 4.969 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C[C@@](C)(O)C(F)(F)F)(C(F)(F)F)N1 587710844 UNVZNOPPQQXYRB-BLBGDKDGSA-N 438.181 4.583 30 1 IJEF COc1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)ccc1OCCN1CCOCC1 1772586087 GAKKISWAYPBZRR-QHHAFSJGSA-N 436.335 4.609 30 1 IJEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CC(C#N)(C#N)C(C#N)C#N 2356420201 RTKFWGFLHGHLEO-RGAJKIOOSA-N 444.579 4.582 30 1 IJEF C=CCN(CC=C)c1nc(NCc2cc(F)cc(F)c2)nc(Oc2ccc(OC)cc2)n1 82066296 PFEPOHBVNFNXIH-UHFFFAOYSA-N 439.466 4.741 30 1 IJEF CC(C)[C@@H](C)CC[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@@]21C 136377748 LHCJUGVREBOUPD-AVSXZLHXSA-N 446.672 4.755 30 1 IJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@H]4CCCC[C@@H]24)[C@]13C(=O)O 169359574 REZIHIZGGBNRQM-IPKGCSEVSA-N 425.569 4.856 30 1 IJEF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cc(C#N)c(C#N)cc4[nH]3)nc2n1 587115103 NTXZBAOXGUEAHO-UHFFFAOYSA-N 441.442 4.772 30 1 IJEF N#CC[C@]1(c2ccc(Br)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612628 KCUBCRUUQCLVFU-YLJYHZDGSA-N 442.290 4.987 30 1 IJEF C=CCOc1cc(Cl)c([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OCC 963231855 RNURGDZYVIEBII-OFNKIYASSA-N 438.911 4.540 30 1 IJEF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cc(C#N)ccn2)[C@H]1c1cccs1 1857610822 DQCMXDBMLZLEKQ-FCHUYYIVSA-N 430.533 4.590 30 1 IJEF CC=C(C)C(=O)O[C@H]1[C@]2(CO2)[C@H]2CC[C@@H]3[C@@]4(C)CCC[C@@](C)(C(=O)OC)[C@H]4CC[C@@]31C2 2356392430 CGNRSXHCMQZVBZ-VTLFDDEASA-N 430.585 4.829 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356507150 XLHFBXMTUNORSV-IYMUTKJJSA-N 430.629 4.685 30 1 IJEF C=CCOc1cc(OC)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(OCC=C)c1 40954133 MTHCJDQBQMRBND-MDZDMXLPSA-N 440.492 4.747 30 1 IJEF CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccc(N(C)C)cc2)CC1 53293759 XEJQTMGCUGLUHC-HUPBQPKPSA-N 444.689 4.997 30 1 IJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)C2CCC2)[C@@]13C(=O)O 100929362 DLXZWZZIARHTNR-UOTWGXJGSA-N 428.569 4.644 30 1 IJEF C=C1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C 118937151 NTVAFGGHUHTGEK-DPOCCQNNSA-N 428.613 4.893 30 1 IJEF endogenous,in-man CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1C 166392740 VOAYXBVNQZNDJQ-DFTBRHRKSA-N 426.564 4.544 30 1 IJEF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21C=C[C@@H](c2ccccc2)C1 169700378 JOPWYSAFJDSBLE-QPVYNBJUSA-N 432.527 4.856 30 1 IJEF N#Cc1nc(Cl)cc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c12 587025832 ILRCZXVHXWOOIU-JQFCIGGWSA-N 425.945 4.619 30 1 IJEF CC[C@H](C)COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O 587880990 ITNSQZSGKOYMCV-INIZCTEOSA-N 432.347 4.941 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]cc(I)c2c1Cl 587917106 BELYTWMQMGLBTF-UHFFFAOYSA-N 443.071 4.883 30 1 IJEF CC=C(C)C(=O)O[C@H](C[C@]12[C@@H](O)O[C@H](C[C@H]1C)[C@]1(C)[C@@H]2CC[C@@H]2O[C@]21C)c1ccoc1 2356753361 RKAHMZRIDIUDEY-NMVYCQCPSA-N 430.541 4.537 30 1 IJEF Cc1ccc(-c2nnc(S)n2/N=C/c2c[nH]nc2-c2ccc(Cl)cc2Cl)cn1 95586023 WWPLODCXYAXONA-NUGSKGIGSA-N 430.324 4.516 30 1 IJEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(=O)SCC)[C@@H]1C#Cc1ccccc1 169715292 QXPZELRTKFJHKP-FCHUYYIVSA-N 431.557 4.999 30 1 IJEF CC(=O)S[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12 299809950 ZPVMZOPEIQIRIH-YSKNUUOZSA-N 440.605 4.564 30 1 IJEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(Cl)ccc2Oc2nc(N)c(C#N)cc21 587463264 URYPORKWOGDEQK-DEOSSOPVSA-N 447.878 4.862 30 1 IJEF CC(C)CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C=O 587880828 DPOXTSFZZCVFRR-UHFFFAOYSA-N 432.347 4.941 30 1 IJEF Cn1c(C(=O)O)c(Cl)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884920 VFFZEAVIOYKFES-UHFFFAOYSA-N 449.721 4.547 30 1 IJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)cc1F 587893128 MNWJJLXLTOQJQI-UHFFFAOYSA-N 429.116 4.914 30 1 IJEF CN1Cc2c(C3=C[C@H]4CCC[C@@H](C3)N4C(=O)CC#N)[nH]c3nccc(c23)-c2cc(F)ccc21 1772585360 ZEVJMCSDOPPXAO-MSOLQXFVSA-N 441.510 4.769 30 1 IJEF Cc1c(CCO)sc[n+]1CCCCCCCCCCCOc1ccc(C(N)=NO)cc1 1857564331 VPOWXNVXWAKNNQ-UHFFFAOYSA-O 448.653 4.563 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O 2356445593 HNYDOPFRXKGAFR-WIFMVYPVSA-N 432.645 4.676 30 1 IJEF O=C1C=C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)C[C@]2(Cc2ccccc2)CC1 28953633 TYWKLNWWKKALNZ-JOCHJYFZSA-N 449.494 4.618 30 1 IJEF CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccccc3)C2)cc1 28953686 YGAPRLXEVVTMID-SANMLTNESA-N 437.605 4.897 30 1 IJEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1cccc(Br)c1 103202921 VSVPFDFCUZHXRD-XXLSZOLASA-N 433.342 4.919 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H]2CNCCN2C(=O)OC(C)(C)C)c1 587904942 FMYMSSLRDCDPAQ-NRFANRHFSA-N 426.944 4.630 30 1 IJEF 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Cc1c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1-c1ccc(C#N)cc1 587764122 OEHPPNNBSYALQS-WHEQGISXSA-N 439.332 4.752 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]3O[C@]34C[C@H](O)CC[C@@]4(C)C(=O)[C@]12O 2356481054 BHDMCKRBTNLIGX-PUWRNTLYSA-N 444.656 4.916 30 1 IJEF N#Cc1cc(S(=O)(=O)Nc2ncsn2)ccc1Oc1ccccc1-c1ccccc1 95581313 TZZBWJOOWKKURR-UHFFFAOYSA-N 434.502 4.670 30 1 IJEF CCCCCc1ccc(-c2cn([C@H]3COC4=C(Cl)C(=O)C(=O)c5cccc3c54)nn2)cc1 96934583 PISQISDORFIFBK-FQEVSTJZSA-N 447.922 4.970 30 1 IJEF COc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3Cc4ccc(C#N)cc4C3)CC2)c1 100964721 OJCBIYVJAWOBLI-YZFNARPKSA-N 429.564 4.661 30 1 IJEF COC(=O)c1cc(C=O)n2c([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cccc12 963195695 VCRBCTSZAGLTKU-SXOMAYOGSA-N 449.510 4.751 30 1 IJEF N#Cc1c(/N=C/c2ccc(O)cc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2 1857598528 RUYOIFKVHOOUJH-DHRITJCHSA-N 449.308 4.777 30 1 IJEF C[C@H]1C=CC=CC=CC=CC=CC(=O)C2=C(O)C(=O)C[C@@]2(C)C=CC=CC=CC(=O)NC1 2356725918 OEUMTMCKMRMTAV-KDYSTLNUSA-N 431.532 4.562 30 1 IJEF CC(C)CC(=O)[C@@]1(O)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@H]1C 2356803211 WVJJHXROHBWNIU-DEXCIPFKSA-N 426.597 4.861 30 1 IJEF CCCCCCC[C@H]1C(=O)C=C(I)[C@H]1OCCCCCC(=O)O 42887754 AEIHLYLFNBJVQX-KSSFIOAISA-N 436.330 4.895 30 1 IJEF COc1cc2nc(NCCc3ccccc3)nc(NCc3ccc(C#N)cc3)c2cc1OC 45229752 UFQPWOMNUHDMFK-UHFFFAOYSA-N 439.519 4.785 30 1 IJEF N#Cc1cc(Nc2nc3n(n2)CCC[C@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1 95578837 BVCWYGUUPRWTEA-SFHVURJKSA-N 433.878 4.797 30 1 IJEF COc1ccc(CCN(C)[C@H]2CC[C@](C#N)(c3ccc(OC)c(OC)c3)CC2)cc1OC 101432872 CCKZPJOFNUSUGY-WVPZODRTSA-N 438.568 4.599 30 1 IJEF C=C(NOC(=O)OCC)[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587747001 KGPYNGGYNDQOFY-ZSEKCTLFSA-N 449.320 4.557 30 1 IJEF CCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H]1N[C@H](CC)Cc2c1[nH]c1ccccc21 962942661 FZOZWKVJWQACMA-KOSHJBKYSA-N 446.400 4.880 30 1 IJEF C[C@H]1CCC(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@]46CC[C@]3(C)[C@@H]12 2356588139 JTYFNPPXDSFFCZ-HJYYQUAQSA-N 426.597 4.693 30 1 IJEF N#Cc1ccc(Oc2ccccc2C(=O)O)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 53294018 LBRSBMPJWFLCEE-UHFFFAOYSA-N 428.853 4.503 30 1 IJEF COc1cc2c3c(c1)O[C@H](c1ccc(OCc4ccccc4C#N)c(OC)c1)[C@@H](C2)C3=O 587427247 CSDVXYHUCRLEAX-RXFWQSSRSA-N 427.456 4.643 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(O)(C(F)(F)F)C(F)(F)F)N1 587712101 ZLIZYEWTUBBLQH-KRTXAFLBSA-N 438.181 4.583 30 1 IJEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OCC(C)C)c1 587883002 RCLPNCHHODGNHP-UHFFFAOYSA-N 448.346 4.525 30 1 IJEF CC(C)c1nnc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)o1 587883567 OEQNEHCVDAJELK-UHFFFAOYSA-N 428.319 4.877 30 1 IJEF N#CCOc1ccc(Br)cc1[C@H]1c2cccc(F)c2CCN1[C@@H]1CCSC1 962717414 UUBFOSCLRLGWAN-QVKFZJNVSA-N 447.373 4.944 30 1 IJEF Cc1cccc(C)c1CC[C@]1(c2ccccc2C#N)N[C@H](C(=O)O)Cc2cc(F)ccc21 962898823 OVGUVRBJTNUKOH-AHKZPQOWSA-N 428.507 4.790 30 1 IJEF COc1cc2c(Nc3cccc(C#N)c3)ncnc2cc1OCCCN1CCC(C)CC1 1857634992 FEQUJGJCGQIUNY-UHFFFAOYSA-N 431.540 4.754 30 1 IJEF C=C(C[C@H](O)[C@@]1(C)O[C@@]12[C@H](O)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 2356413859 BIENNSRLKGVARP-YDBACFEFSA-N 444.656 4.772 30 1 IJEF S=C(N/N=C\c1ccc2ccccc2n1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 1857551836 MBVRJQPJEAIJFJ-OYKKKHCWSA-N 444.391 4.572 30 1 IJEF CC(=O)O[C@@H]1C=C(C)C(=O)C[C@@H]1[C@]1(O)CC[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CCC[C@@]32C)C1 2356793537 HJDXFONDAYDQOT-JHGVQUDRSA-N 446.628 4.588 30 1 IJEF 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)O)C[C@H](O)C[C@@H]1O 33953833 WFZKUWGUJVKMHC-IDDYMQHTSA-N 432.645 4.676 30 1 IJEF in-vitro Cn1c(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)nc(-c2ccccc2)c(C#N)c1=O 103295812 ZVWKSHCOMWASGR-XMMPIXPASA-N 431.499 4.675 30 1 IJEF N#Cc1cc(-c2ccnc(Nc3ccc(-c4cn[nH]c4)cn3)c2)ccc1OC1CCOCC1 146539686 MJTMCXPFKSSYRZ-UHFFFAOYSA-N 438.491 4.707 30 1 IJEF Fc1cc(C(F)(F)F)c2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2c1 587118458 NFCWQRSCEPKGHJ-UHFFFAOYSA-N 445.136 4.941 30 1 IJEF CCCCOC1=C(OCCCC)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587593845 FEQIEXAGITUOKF-DFBJGRDBSA-N 438.476 4.520 30 1 IJEF C=C(C)CN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1 1857747991 RIDKTDMXJSXQEJ-BKMJKUGQSA-N 431.580 4.956 30 1 IJEF CNCc1cc(C#CCCN2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1 28825142 BJWZNXSSJMLUNB-UHFFFAOYSA-N 437.653 4.688 30 1 IJEF in-vitro O=C(O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 33319733 LLKMHYDZDXYSDG-LPCFMYKTSA-N 430.485 4.959 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1 587909231 NEEWZSNVXMJHEZ-UHFFFAOYSA-N 441.959 4.509 30 1 IJEF Cc1ccc(N2CCc3ncnc(NCc4ncc(Cl)cc4Cl)c3C2)c(C#N)c1 148828897 OQZFQIHVHFJDIX-UHFFFAOYSA-N 425.323 4.533 30 1 IJEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Cl)c(Cl)cc2[nH]1 587087803 VAZKGRGXLABJOE-UHFFFAOYSA-N 431.066 4.952 30 1 IJEF CC1(C)CCC[C@@]2(C)[C@@]3(CCC4=CC(=O)OC4)OC=C[C@@]12[C@H]1C[C@@]3(C)C#CCCC(=O)O1 2356375978 NBZVGLTURQMTDR-WFWLFVLUSA-N 438.564 4.854 30 1 IJEF Clc1cccc(CO/N=C2\c3cccc(Br)c3CC[C@@H]2Cn2cncn2)c1 40917973 YJIBVDFYZHNRHZ-WZGVVIIOSA-N 445.748 4.878 30 1 IJEF Cn1nc(C(F)(F)F)c(/C=C/C(=O)/C=C/c2c(C(F)(F)F)nn(C)c2Cl)c1Cl 473112288 CKHSPEAIDQJXCD-GGWOSOGESA-N 447.166 4.794 30 1 IJEF C#CC(=O)N(c1cccc(C(F)(F)F)c1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 1376621 VZTQXVREHYBMCU-NRFANRHFSA-N 432.417 4.611 30 1 IJEF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C#N)cc1 49020078 VCPUBNUGXTXHRJ-UHFFFAOYSA-N 445.263 4.696 30 1 IJEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1 103995365 HOLNWLRMKGOECU-LBMWUGKUSA-N 429.538 4.578 30 1 IJEF C=C(C)[C@@H]1CC=C(CN2CC[C@@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)CC1 169295941 ZBXLGYOKYOJGEL-ZJSXRUAMSA-N 446.595 4.975 30 1 IJEF N#Cc1cc(Cl)c2[nH]c(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)nc2c1 587140568 NMZYEWATRGOCFA-UHFFFAOYSA-N 444.850 4.834 30 1 IJEF CC(C)Oc1ccc([N+](=O)[O-])cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875003 MGNOQXSPFVNGSI-UHFFFAOYSA-N 435.307 4.594 30 1 IJEF N#Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1N1CCCCCC1 587878160 POIPQKMYOWFKNP-UHFFFAOYSA-N 440.374 4.956 30 1 IJEF COc1ccc2cc(C=O)ccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889186 WMMKJOKJJYREBD-UHFFFAOYSA-N 426.299 4.678 30 1 IJEF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1C(F)(F)F 962708523 ZIDXNOYVBFMZLX-HOCLYGCPSA-N 437.311 4.560 30 1 IJEF O=C(O)[C@H]1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccc(Cl)cc2Cl)C1 1857554275 JIVFVDKUAKBZON-DSKMXOTJSA-N 439.314 4.947 30 1 IJEF N#Cc1ccc(COc2cccc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c2)cc1 1857602464 RXMXSKGMPSEPOQ-RUZDIDTESA-N 428.532 4.673 30 1 IJEF C=C[C@]1(C)C=C2[C@H](OC(C)=O)C[C@@H]3[C@](C)(COC(=O)CC(=O)OC)CCC[C@@]3(C)[C@H]2CC1 2356521008 GXVUROLHKHUMHW-ZBPFRAERSA-N 446.584 4.770 30 1 IJEF C=C1CO[C@]2(OCC)C=C3C=C[C@H](OC(=O)C=CC=C[C@H](C)CC)[C@H](C)[C@@]3(C)C[C@@]12O 2356671147 PETGWKRQLLLVIQ-OJDMETNFSA-N 428.569 4.649 30 1 IJEF C=CCN1CCN(/C(=N\c2ccccc2Cl)c2ccc(C(=O)N(CC)CC)cc2)CC1 13972862 JQSHOKDBXPSCMM-PNHLSOANSA-N 439.003 4.704 30 1 IJEF Cc1ccc(Nc2ncc(/C(O)=N/CCCN3CCOCC3)c3ccccc23)cc1Cl 34855310 FMDLIRDGQPQDCE-UHFFFAOYSA-N 438.959 4.967 30 1 IJEF CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1 95874447 JJXWNDWNGUIKBW-PFBJBMPXSA-N 445.607 4.541 30 1 IJEF CCOCCOC(=O)[C@@H]1C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 138282449 CCCOBHPOSIIAGP-MAODMQOUSA-N 443.590 4.964 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C(=N/N)c2ccccc2)(c2ccccc2)N1 587748251 VYDLYRTWZDIZAL-JVOXPKDWSA-N 438.344 4.729 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)COC21CN(C(=O)OC(C)(C)C)C1 587908895 LHIGZTOKPQIHJM-UHFFFAOYSA-N 425.912 4.725 30 1 IJEF Cc1ccc([C@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1C 962713273 UGUUCEQQKDCFMS-AEFFLSMTSA-N 435.339 4.866 30 1 IJEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)CC(C#N)(C#N)C(C#N)C#N 2356420200 RTKFWGFLHGHLEO-FTYJQFIZSA-N 444.579 4.582 30 1 IJEF C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1c1ccc(NC(=O)c2ccccc2F)cc1 230563564 BQENZEBAJRAJAO-IBGZPJMESA-N 428.511 4.660 30 1 IJEF CC(=O)c1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897179 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CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H]4CCCC[C@H]24)[C@]13C(=O)O 137988829 REZIHIZGGBNRQM-LZNIRWQESA-N 425.569 4.856 30 1 IJEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)CC2 253634279 MBVUGYVCCHAKHM-WBANQOEISA-N 440.591 4.819 30 1 IJEF COc1nc(Nc2ccc(C#N)cc2)nc(Nc2c(C)cc(C)cc2Br)n1 299827158 OZMDMKBWNGONNJ-UHFFFAOYSA-N 425.290 4.618 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccccc1OCC(F)(F)F 587892504 JACIEJQZCOBLKA-UHFFFAOYSA-N 430.253 4.839 30 1 IJEF COc1cc2c(-c3cc(-c4ccc(F)cc4F)c(C#N)c(N)n3)c[nH]c2c(OC)c1OC 72175559 VYDCQUKASNCAFB-UHFFFAOYSA-N 436.418 4.655 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CNCc2ccccc2)cc1 587884575 NMWWSLYHPVPZSF-UHFFFAOYSA-N 437.370 4.994 30 1 IJEF COc1ccc(Oc2nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cs2)cc1 587897724 QSQYURWODSILSH-UHFFFAOYSA-N 447.343 4.961 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(Br)c1O 587899503 FQIXKAOMCKFXBW-UHFFFAOYSA-N 432.495 4.685 30 1 IJEF C[C@@H]1C=CC=CC=CC=CC=CC(=O)C2=C(O)C(=O)C[C@@]2(C)C=CC=CC=CC(=O)NC1 1911585162 OEUMTMCKMRMTAV-JIPXPUAJSA-N 431.532 4.562 30 1 IJEF CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccccc2[N+](=O)[O-])CC1 53226450 YQYQHYGLVUUAOJ-GEHQTFBCSA-N 446.617 4.839 30 1 IJEF CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](COS(C)(=O)=O)C1=O 100894213 JQPSNBPGZFOHIV-LJQANCHMSA-N 446.606 4.751 30 1 IJEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(=O)SCC)[C@H]1C#Cc1ccccc1 169715294 QXPZELRTKFJHKP-FGZHOGPDSA-N 431.557 4.999 30 1 IJEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(C)=C\C)[C@H]12 238748148 ACMMUAGBTIFJCQ-FPPJWZAOSA-N 428.525 4.528 30 1 IJEF N#Cc1cccc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cccc(Cl)c2)c1 299861090 HTMGCCBNHBIGON-UHFFFAOYSA-N 425.922 4.903 30 1 IJEF O=C[C@]1(c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324850 UZMXAJSTLXSBEN-IFMALSPDSA-N 441.252 4.747 30 1 IJEF COc1ccc(OC)c(N[C@H]2C3=C(OC2(C)C)c2ccc4c(C)cccc4c2C(=O)C3=O)c1 1772571797 FLVFQNJLFXTFNJ-SANMLTNESA-N 443.499 4.931 30 1 IJEF Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(C#N)c3)n3c2CCOCC3)cc(C)n1 1772574719 OPQPNNDWLAICGL-UHFFFAOYSA-N 428.414 4.572 30 1 IJEF CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@@H](CC2CCNCC2)C2=C(CCCC2=O)N1 1857583929 CJEJZAPXRVGVEQ-MRXNPFEDSA-N 448.394 4.822 30 1 IJEF C=C1C[C@H](OC(C)=O)[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CCC[C@@]32C)O[C@@H]2C=C(C)C(=O)C[C@H]12 2356506546 MFXHMTFUSJVXOV-BARYUFOMSA-N 444.612 4.771 30 1 IJEF COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2cc(OC)cc(OC)c2)cc1 28110143 BKOOULKRMYPLAF-VHXPQNKSSA-N 432.472 4.676 30 1 IJEF CO/N=C(\c1ccccc1/C=N/O[C@@H](C)c1ccc(OC(F)(F)F)cc1)c1nccn1C 103194346 LRWSAFVFKVHNGG-VOFQYGHGSA-N 446.429 4.829 30 1 IJEF CCC#CCOc1cc(Br)ccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587413330 MURVHRNKGPSWBU-VGSWGCGISA-N 427.294 4.739 30 1 IJEF C#CCOc1c(CC=C)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587796699 UNRBPGJPZXISTF-RCDICMHDSA-N 444.344 4.961 30 1 IJEF C[C@H](C(=O)CC[C@@H](C)CO)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356452906 HOQRRDCNLLTOEP-RKMLXVFDSA-N 430.629 4.719 30 1 IJEF COC(=O)c1ccc(CO[C@@H](c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)o1 28348192 LYXNUWUGKPESTK-VWLOTQADSA-N 441.487 4.953 30 1 IJEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@H]3[C@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@H]4CC[C@]12C 44362166 XQXDAPQKPSCPHM-NLTWFDRHSA-N 446.672 4.708 30 1 IJEF Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1 71317222 CSVAYJICHSGDHD-UHFFFAOYSA-N 444.498 4.979 30 1 IJEF CC(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Nc4ccccc4)CCCCN3[C@H]2CO)cc1 95874445 JJXWNDWNGUIKBW-KWXIBIRDSA-N 445.607 4.541 30 1 IJEF CC(C)(C)c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1 473201225 ZOTHBQKLYMDPNV-UHFFFAOYSA-N 425.485 4.983 30 1 IJEF COc1cc([C@H]2c3c(O)c(C)cc4c3C3=C(C(=O)C(C)(C)C3=CC4=O)[C@@H]2C)cc(OC)c1O 2356566668 PANIJURACLKYNN-BLVKFPJESA-N 446.499 4.690 30 1 IJEF C=C(C(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 2356617334 YCYJLHFHRKUCQX-RSQAGGDFSA-N 448.688 4.547 30 1 IJEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2Br)s1 12339930 IQXGHFONIMELNX-ZDUSSCGKSA-N 437.359 4.609 30 1 IJEF C=C[C@@H](c1ccc(O)cc1)c1c(O)cc(OC)c(C(=O)CCc2ccc(OC)cc2)c1O 14557324 MRZMRKHXPCRTSJ-FQEVSTJZSA-N 434.488 4.954 30 1 IJEF biogenic C[C@H](C#N)CCCCCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N 27877159 PYXLEKUYGSXGBQ-KRWDZBQOSA-N 443.530 4.920 30 1 IJEF O=C(/C=C/c1cn([C@H](/C=C/c2ccccc2)Cc2cccc(-c3ccccc3)c2)nn1)NO 72177346 LCEKXXMPMNCKTM-NFWBPRKJSA-N 436.515 4.961 30 1 IJEF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCCCC2)nc1-c1ccc(C#N)cc1 82158549 DOOILEYJEAIZTI-UHFFFAOYSA-N 439.563 4.976 30 1 IJEF CC1=C2CC[C@@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)[C@@H](O)[C@]5(C)CC[C@]34C)[C@@H]2C[C@H](O)C1=O 95919250 UUGCGHAFZPEHIC-NCYGMZJHSA-N 442.640 4.862 30 1 IJEF biogenic,in-vitro C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O 149848356 PFTQIVMILQKDQN-JLCFBVMHSA-N 442.508 4.501 30 1 IJEF Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cc(Cl)cc(Cl)c2)no1 198297782 ILZPRXDNNGYJNH-KRWDZBQOSA-N 433.247 4.974 30 1 IJEF C=CC[C@@H]1C=C(C(=O)OC)N(C(=O)C(F)(F)F)[C@@H](c2ccccc2Br)[C@H]1C 254005435 CPBBOYBYTDXJKF-HWWQOWPSSA-N 446.263 4.780 30 1 IJEF C=C(C(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 257649856 YCYJLHFHRKUCQX-QNLPBTPISA-N 448.688 4.547 30 1 IJEF endogenous,in-man CC(=O)S[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@@H]3[C@H](CC[C@]4(C)[C@@H]3[C@@H]3C[C@@H]3[C@@]43CCC(=O)O3)[C@@]21C 299809693 MQRXDHATTXLHCB-KPTISOGJSA-N 440.605 4.564 30 1 IJEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)OC(C)(C)C)c1 587878472 GRSRPZPIRSRQQL-UHFFFAOYSA-N 448.346 4.668 30 1 IJEF N#Cc1c2n(c3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc13)CCCC2 653866803 WZHJIUZBRLBDCP-UHFFFAOYSA-N 448.574 4.551 30 1 IJEF COc1cccc2cc3c(nc12)[C@H](c1cn(CCC#N)nc1-c1ccc(F)c(F)c1)NCC3 963072383 YYAWSHDQSDDNAI-VWLOTQADSA-N 445.473 4.534 30 1 IJEF CCO/N=C(\C)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 28702555 HYYOQUHDAOEILR-XDQFAZSOSA-N 436.508 4.927 30 1 IJEF O=C1C2=C(C(=O)[C@H]1c1ccccc1)[C@H](c1cccc(Cl)c1)c1cc3c(cc1N2)OCO3 40899899 GTZQYMLZXVEOOP-NHCUHLMSSA-N 429.859 4.816 30 1 IJEF CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)n1cc(CCCC)nn1 44093792 MNGGMTRLTOQLJY-VXNXHJTFSA-N 425.658 4.967 30 1 IJEF N#Cc1c(-c2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)nc1N1CCOCC1 95590880 UJLDOMQBGNNFKN-UHFFFAOYSA-N 426.307 4.902 30 1 IJEF CC(C)[C@@H](C)[C@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@@]21C 119295237 WDGGOKUICSKRHH-UBLDTOFWSA-N 446.672 4.852 30 1 IJEF in-man C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)COC(=O)c2ccccc2)[C@@H]1C/C=C1\C=COC1=O 169346719 JQDZTLIXKSAVFC-AMOAYSONSA-N 436.548 4.980 30 1 IJEF CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(C(C)C2=C(O)C3=CO[C@H](C)[C@@H](C)C3=C(C)C2=O)C1=O 238774307 MVJMGPQOEJNXCO-HOJOPBEUSA-N 438.520 4.923 30 1 IJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)OC(C)(C)C 587880139 DXOBKKWSJOURGD-UHFFFAOYSA-N 432.347 4.968 30 1 IJEF Cc1cc([C@@H](O)C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892273 FBGWLLNRPCDKIE-LJQANCHMSA-N 430.253 4.608 30 1 IJEF C=CCC1=C[C@@]2(OC(=O)c3ccccc3)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 29215683 SRZMHDZFCOCDMI-ISCRSJHHSA-N 446.499 4.976 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]cc(C3=CCNCC3)c2c1 587886697 PMEHYFXCAGPFIF-UHFFFAOYSA-N 438.358 4.562 30 1 IJEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(C)=O)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3OC(C)=O 136034233 FJRCOIRAPBLBBP-VCGCXVSOSA-N 446.584 4.602 30 1 IJEF CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602989 KKQGCRICZUVTSB-GJZUVCINSA-N 440.451 4.754 30 1 IJEF C=CCN(C[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)C(=O)OCc1ccccc1 587738801 CZZJNTTZRYOXKK-DNVCBOLYSA-N 447.348 4.988 30 1 IJEF COC(=O)c1cc(C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892271 DWBVDGKILDYMLX-UHFFFAOYSA-N 444.236 4.509 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(Cl)nn2)s1 587897428 CLQCFORIZMCGMM-UHFFFAOYSA-N 436.751 4.876 30 1 IJEF CC(C)(C)C[N@@+]1(C)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772611780 YGWMFEGWAYVBBI-SANMLTNESA-O 436.001 4.896 30 1 IJEF N#Cc1cccc(OC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 1857593880 FXMFZVNEZQXTHI-UHFFFAOYSA-N 433.458 4.742 30 1 IJEF C=CC(=C)CC[C@]1(C)[C@H](C)CC[C@]23[C@H](OC(C)=O)O[C@H](OC(=O)CCC)[C@@H]2C[C@@H](O)C[C@H]13 2356696249 PPMBXKDPXYHOGH-SBFRHOCSSA-N 448.600 4.907 30 1 IJEF COc1cccc(CN2CCC(C#N)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)c1 72124480 ZSJPMCWIEZJFLK-UHFFFAOYSA-N 432.351 4.538 30 1 IJEF O=c1n(CC#CCN2CCCCCC2)nc(-c2ccccc2)n1-c1cccc2ccccc12 103171436 WMDMLFAJTMXHMT-UHFFFAOYSA-N 436.559 4.734 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 139574037 XLHFBXMTUNORSV-CQOZKXSPSA-N 430.629 4.685 30 1 IJEF CC[C@@H]1O[C@@]1(C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1[nH]c(OC)c(OC)c(=O)c1C 166608817 UXKOWSKTTJGCJD-ZLJLDUBRSA-N 445.600 4.646 30 1 IJEF 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30 1 IJEF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C 136454745 WDGGOKUICSKRHH-UWDHJCPDSA-N 446.672 4.852 30 1 IJEF COc1ccc2[nH]cc([C@]3(CC#N)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2c1 587800195 ATWPRHXBQWAIMB-QKVFXAPYSA-N 428.305 4.770 30 1 IJEF CC(C)CC[C@@H](O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356468026 OOTWVICJYKMZRC-CCRUHRTMSA-N 432.645 4.653 30 1 IJEF CCCCCCOC(=O)[C@]12O[C@]1(CC=C(C)CCc1cc[nH]c1)C(=O)c1ccccc1C2=O 2356599494 BVQBMNMDOQNXRW-SXOMAYOGSA-N 449.547 4.994 30 1 IJEF Cn1cncc1[C@@H](OCc1c[nH]c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 28375312 ZTECIVPBVZJKDW-DEOSSOPVSA-N 430.895 4.607 30 1 IJEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)C2 101149072 JRKCKOYEMVTKCR-DQMBHMMVSA-N 426.564 4.777 30 1 IJEF Cc1c(COc2c(F)cc(F)cc2F)c2c(O)cc(/N=C/CCN(C)C)c(O)c2n1C 169693563 WXFIORRFKFHNHP-GOTRBWPWSA-N 435.446 4.548 30 1 IJEF CCOC(=O)[C@H]1C(=O)C=C(c2ccc(Br)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 299835647 MGKGSLVPSRSOEA-AZUAARDMSA-N 444.281 4.677 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1 587892012 VQNQIFYSHQVIMF-UHFFFAOYSA-N 447.196 4.511 30 1 IJEF C#CCOc1c(CC=C)cc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1OCC 962720010 YFKRYVKAKLRBRC-IRLDBZIGSA-N 443.465 4.561 30 1 IJEF CC1=CC(=O)[C@@H](OC(=O)Nc2ccc(C)cc2)[C@@H](c2ccccc2Br)N1C 61936372 QSKREHQZPBQESJ-WOJBJXKFSA-N 429.314 4.834 30 3 IJEF O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(F)c1)C(F)(F)F 38154332 ZOGDIXCANQGWLS-OAHLLOKOSA-N 429.307 4.992 30 1 IJEF CC#Cc1cncc(-c2cc3c(cc2C)CC2(CCC(OC)CC2)[C@]32N=C(C)C(N)=N2)c1 210662615 FGCFYPLYGHWAIM-DFTBRHRKSA-N 426.564 4.544 30 1 IJEF N#Cc1nc(Cl)cc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c12 587025834 ILRCZXVHXWOOIU-XYPHTWIQSA-N 425.945 4.619 30 1 IJEF CCCCCCCC(=O)NCCCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587228611 UJLOVMKWEDZWOZ-UHFFFAOYSA-N 431.536 4.748 30 1 IJEF C=CCNc1nc(N)c([C@]2(c3ccc(C)cc3)CC(=O)c3ccc(O)c(CCC)c3O2)s1 587495849 VBSHVEMTRBPWMZ-RUZDIDTESA-N 449.576 5.199 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(=O)O)c2ccccc12 587876658 JXJBDYUKGROQFL-UHFFFAOYSA-N 426.299 4.750 30 1 IJEF COc1cc(OC)c2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888262 IXDCFZYGOLENHF-UHFFFAOYSA-N 428.315 4.874 30 1 IJEF FC(F)Oc1ccc(/C=N\n2c(Cc3ccc(Br)cc3)n[nH]c2=S)cc1 12487982 MTOLHBJBDYZERN-FBHDLOMBSA-N 439.285 4.778 30 1 IJEF N#CC[C@@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540797 RDHYBUFRDJTQLX-KNQAVFIVSA-N 436.261 4.925 30 1 IJEF CCCCOCCNc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879060 HNTGDHSGGGQPIF-UHFFFAOYSA-N 433.379 4.932 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccnc(Cl)n2)cc1 587883829 ZYLDFPVXSNSNSM-UHFFFAOYSA-N 430.722 4.814 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](CC(=O)O)NC(=O)OC(C)(C)C 587902499 FYRLOOMFYRRCEO-IBGZPJMESA-N 429.900 4.789 30 1 IJEF COc1cc(Nc2cncc(Oc3ccc4c(c3)CCC/C4=N\O)n2)cc(OC)c1OC 40937614 AKOGDKUGIDCVSD-OVVQPSECSA-N 436.468 4.553 30 1 IJEF CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H]1CNC[C@@H]1c1ccc(F)cc1 45211359 ZRSHWTTZBXBNOP-QZTJIDSGSA-N 448.382 4.825 30 1 IJEF C#CCNC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C 103248348 JSXLPXFQNZANLF-UHFFFAOYSA-N 443.591 4.613 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257561717 VCEIEQKXIVAQBX-VRPAOBSLSA-N 430.629 4.685 30 1 IJEF endogenous,in-man CCOc1cc2c(cc1OCC)[C@H]1[C@H](CO)CS/C(=N\c3ccc(C)cc3)N1CC2 261309332 SEPRMCYSVJLYRI-FYRPBQMPSA-N 426.582 4.735 30 1 IJEF CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(Br)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 299835648 MGKGSLVPSRSOEA-ICSRJNTNSA-N 444.281 4.677 30 1 IJEF CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c([nH]c3ccccc32)c(C)n1 1857764879 COXYRLGRSGLGHD-UHFFFAOYSA-N 430.508 4.586 30 1 IJEF CCCCCCCCS(=O)(=O)Nc1ccc(C(=O)c2ccccc2OC)cc1C(=O)O 473168092 KAZGVJTVWLRYEA-UHFFFAOYSA-N 447.553 4.727 30 1 IJEF CCOC(=O)C[C@@]1(c2cccc(C#N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339161 RNHMVWYVTKPCBJ-RSXGOPAZSA-N 445.446 4.611 30 1 IJEF CC1=C2CCC[C@@]3(N[C@@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)[C@@]2(C)CCC1=O 962694799 BLJHTSGQHADLJL-QMMLZNLJSA-N 425.422 4.508 30 1 IJEF CN(C)C(=O)c1ccc2c(c1)[C@](CCCCC#N)(c1ccc(C(F)(F)F)cc1)NCC2 962930133 KJRMJMFNBSKCCI-QHCPKHFHSA-N 429.486 4.880 30 1 IJEF C=C1[C@H]2CC[C@@]3(O)[C@](CC[C@H]4[C@@](C)(C(=O)OC)CCC[C@]43C)(C2)[C@H]1OC(=O)C(C)=CC 2356477512 YTLOZRSCDVGDQP-AXNHXVPQSA-N 430.585 4.731 30 1 IJEF COc1cc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccccc1F 33642160 HIZKAMXEGAKRAZ-ROTLSHHCSA-N 442.830 4.851 30 1 IJEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCc2ccccc2CC1 141107368 VSAVTZPKBOTXML-MUUNZHRXSA-N 434.543 4.691 30 1 IJEF CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/Nc3ccccc3)C[C@H]1[C@@H]2C(=O)OC 473104200 OQXABNSYRNOHGC-WGJNMMIYSA-N 444.579 4.676 30 1 IJEF C#CCOc1c(CC=C)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587794765 PRALPJBBBXYQTH-JLCFBVMHSA-N 444.344 4.961 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc(C)cnc1N1CCN(C(=O)OC(C)(C)C)CC1 587902917 DYJCOVOQLCQIKE-UHFFFAOYSA-N 441.959 4.509 30 1 IJEF C=C(C=NO)[C@]1(OC)C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC(C)=C[C@@H](C)CC)[C@H]2C 2356334446 HGOCAVZPSXRMSN-YLHMJYMVSA-N 441.568 4.960 30 1 IJEF CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N\Cc1cccc(C(F)(F)F)c1 36381735 JZHWLILSOBXDOP-FQEVSTJZSA-N 431.458 4.675 30 1 IJEF C/C(=N\CCCn1ccnc1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O 110958870 UWUCPBNIWKZPBG-YZSQISJMSA-N 442.548 4.538 30 1 IJEF Cc1ccc(N(Cc2cn(Cc3ccccc3)nn2)C2=CC(=O)c3ccccc3C2=O)cc1 299824714 HJQXZHSYFCFPHM-UHFFFAOYSA-N 434.499 4.605 30 1 IJEF N#CC[C@]1(c2ccc(N3CCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599074 ZDEUCWMFLRHVNZ-ZEQKJWHPSA-N 426.472 4.763 30 1 IJEF CC(C)(C)OC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894752 YKUHISJIJNXAGY-UHFFFAOYSA-N 436.310 4.798 30 1 IJEF C(=N\Nc1ccccn1)\c1ccc(-c2cn3cc(/C=N\Nc4ccccn4)ccc3n2)cc1 40492391 JSMIHGKJOUKAKY-FLZZTMJYSA-N 432.491 4.683 30 1 IJEF C=CCc1ccc(OC)c(O[C@@H](C)[C@H](OC(C)=O)c2ccc(OC)c(OC)c2)c1OC 45351073 UUAVCSCWNKVAGM-NYHFZMIOSA-N 430.497 4.521 30 1 IJEF biogenic COc1ccc(CO/C(O)=C2\C(C)=NC3=C(C(=O)CCC3)[C@H]2c2ccc3c(c2)OCO3)cc1 104002922 DLDRCXGCPGAWCX-JRFDGAOCSA-N 447.487 4.976 30 1 IJEF CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21 118933972 XOWMGPADTDPJHZ-ISIDMKFXSA-N 428.594 4.708 30 1 IJEF CC(C)CC#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1 199118169 XEVZWBIMTOQUAY-UHFFFAOYSA-N 429.568 4.754 30 1 IJEF CC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(C)(C)C 587881344 USNMORKLCWXCID-UHFFFAOYSA-N 431.363 4.960 30 1 IJEF CC(=O)Oc1ccc(N=C2C=C(Cl)C3(NCCc4c(C)ccnc43)C(Cl)=C2)cc1 963078094 WSCLZPSZQLYWPA-UHFFFAOYSA-N 428.319 4.688 30 1 IJEF COc1c(-c2cc(-c3ccc(C)o3)c(C#N)c(=N)[nH]2)c(O)c(Br)c2occc12 1857598393 WDFITUYPGUVBFT-UHFFFAOYSA-N 440.253 4.824 30 1 IJEF C=CCc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccc(OC)cc2)c(OC)c1 72182105 YNMGLZKMQHWVHZ-UHFFFAOYSA-N 433.508 4.854 30 1 IJEF COC(=O)c1ccc(-n2c(C)cc([C@]3(CC#N)CC(=O)c4cc(C)cc(N)c4O3)c2C)cc1 587391374 WGIAAZHGIRMFHQ-SANMLTNESA-N 443.503 4.546 30 1 IJEF CCc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587877943 VZBTXGUNNYBDIL-UHFFFAOYSA-N 440.168 4.611 30 1 IJEF COc1cc(-c2cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1 72173359 MPDYIKDDGORHNP-INIZCTEOSA-N 428.471 4.830 30 1 IJEF Cc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(-c3cccnc3C#N)c(F)cc2F)N=C(N)S1 221391834 MCYSRDKWCCPOAF-UGKGYDQZSA-N 439.491 4.911 30 1 IJEF COc1cc(OC)c(-c2coc3cc(OCc4ccccc4C#N)ccc3c2=O)cc1OC 299838145 LMXGAODXGSQWRY-UHFFFAOYSA-N 443.455 4.936 30 1 IJEF Cn1nc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130649 NHXXULOFUJNERW-UHFFFAOYSA-N 441.401 4.523 30 1 IJEF CO[C@]1(C(C)C)C=C2C(=O)C[C@@]3(C)[C@@](C)(CCC[C@@]3(C)COC(=O)CCC(=O)O)[C@@H]2CC1 2356580199 NASOHMFLGZORKU-CDICLKDFSA-N 448.600 4.948 30 1 IJEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1NC(=O)c1ccccc1)c1ccc(C#N)cc1 13559226 XXEJXGJRAHZBLT-AREMUKBSSA-N 447.498 4.722 30 1 IJEF O=C1CCCC2=C1[C@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3ccccc31)O2 36379212 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433.464 4.625 30 1 IJEF N#C[C@@H]1[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1 95866550 YCVPOIPDKZIJEU-SDHSZQHLSA-N 431.511 4.642 30 1 IJEF Cc1c(Cc2ccccc2)c(=O)n2c3ccccc3n(CC[C@H]3CCCCN3C)c2c1C#N 473125782 YIMOVOMAUJHSCP-JOCHJYFZSA-N 438.575 4.900 30 1 IJEF CC1=CC(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C(C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2 2356537386 QLGBMJAKRNXWHJ-WTADFOMQSA-N 434.532 4.583 30 1 IJEF Cc1cc(Br)ccc1-n1nc(C)c(/C=N/c2cccc3nsnc23)c1O 15961226 QTTLPAZWBPVUPY-AWQFTUOYSA-N 428.315 4.713 30 1 IJEF C=CCc1c(OC(C)=O)c2cccnc2n(-c2ccc(OCc3ccccc3)cc2)c1=O 26250944 YJWSZCPIEVKMTK-UHFFFAOYSA-N 426.472 4.619 30 1 IJEF CN1C(=O)COC(c2ccccc2)(c2ccccc2)c2cc(-c3ccc(C#N)n3C)ccc21 40940472 WTJKKEJFBOOIPY-UHFFFAOYSA-N 433.511 4.849 30 1 IJEF COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2cc(Cl)ccc2Cl)CC1 72182673 VJFDSJDNCRVNSG-MOHJPFBDSA-N 438.311 4.510 30 1 IJEF C[C@@H]1[C@@H](Nc2ncc(C(=O)N3CCCC3)c(-c3ccc(C#N)cc3)n2)C[C@H]2C[C@@H]1C2(C)C 82159519 SDORNCWBLWWTHG-NHRGSCSFSA-N 429.568 4.734 30 1 IJEF CCOC(=O)[C@@H]1C(C)=NC(c2ccccc2)=C(C(=O)SCC)[C@@H]1C#Cc1ccccc1 169715288 BWDRMELMFYIMKJ-FGZHOGPDSA-N 431.557 4.999 30 1 IJEF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587198084 GEJFJXVQIPMTOU-UHFFFAOYSA-N 435.409 4.979 30 1 IJEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(Cl)ccc2Oc2nc(N)c(C#N)cc21 587463265 URYPORKWOGDEQK-XMMPIXPASA-N 447.878 4.862 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2ccc(Br)cc2)N1 587682373 SKTKBGHZJFQACB-FWVNDXEPSA-N 441.138 4.909 30 1 IJEF C[C@]1(c2ccc(OC(F)(F)F)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697137 FGXTVFIUZUJFEF-DOTOQJQBSA-N 437.311 4.606 30 1 IJEF C=C(C)COCCNc1ccc([C@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962731983 VNBGIUVALYEQID-GMAHTHKFSA-N 432.486 4.600 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccccc1Cl)=CCC[C@@]1(C)O[C@@H]21 1857549216 PKNQCOKURLZVPV-VGNZETRYSA-N 428.912 4.652 30 1 IJEF Cc1cc(Cl)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1C#N 220176753 WTHRITNPGPQOGM-UHFFFAOYSA-N 442.859 4.519 30 1 IJEF 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4.868 30 1 IJEF endogenous,in-man C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255194209 ALTRINCJVPIQNK-RMLSTIEYSA-N 428.613 4.605 30 1 IJEF Cc1c(S(=O)(=O)/N=C(/NO)Nc2ccc(Cl)cc2)sc2ccc(Cl)cc12 6010137 WTFNAXCOXIJAQD-UHFFFAOYSA-N 430.338 4.652 30 1 IJEF CC1=C2[C@H]3OC(=O)[C@@]4(CC(c5c(Cl)cccc5Cl)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906632 YXEOFPQQIQETJL-SOVIXYKVSA-N 432.303 4.654 30 1 IJEF COc1ccc(CSc2nc([C@H](C#N)c3c(F)cccc3Cl)c(C)c(=O)[nH]2)cc1 103299885 SFYIWBYSHCILGR-OAHLLOKOSA-N 429.904 4.827 30 1 IJEF CCCCOC1=C(OCCCC)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587593847 FEQIEXAGITUOKF-KBMIEXCESA-N 438.476 4.520 30 1 IJEF COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccccc4F)nn3)cc2)cc1 1772589512 TXCLJOHIKRPNTG-OVCLIPMQSA-N 443.478 4.949 30 1 IJEF Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1[C@@H]2[C@H](C)[C@]23O[C@H]2C[C@H](C)CN13 2356346831 ZSZIYSIYMPMVLO-XBVCEAFHSA-N 425.613 4.502 30 1 IJEF 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447.575 4.992 30 1 IJEF C=C(NOC(=O)OCC)[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587749328 OBINJVUUXHMVDG-YEJXKQKISA-N 449.320 4.557 30 1 IJEF Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1NC(=O)OC(C)(C)C 587887519 QHVWDXGGJVSDSS-UHFFFAOYSA-N 448.350 4.754 30 1 IJEF CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\C3CCCC3)C[C@H]1[C@H]2C(=O)OC 1857754582 DJJUELLNXSPWFZ-ATNCZHNNSA-N 448.611 4.825 30 1 IJEF C=C1[C@H]2C[C@H](OC(C)=O)C(C)=CC[C@H](OC(C)=O)[C@H](C)[C@@H]3CC[C@@](C)([C@@H](OC(C)=O)C2)[C@@H]13 2356397934 KMKCGFJCBRVWDE-DZBSRIEPSA-N 446.584 4.766 30 1 IJEF CC(=O)O[C@H]1C=C[C@@H](C#Cc2ccc(C(C)(C)C)cc2)O[C@@H]1COC(=O)Nc1ccccc1 199742152 BHGSHTQDEUXUIW-DSNGMDLFSA-N 447.531 4.840 30 3 IJEF COc1cc2c(-c3cc(-c4ccc(F)c(F)c4)c(C#N)c(N)n3)c[nH]c2c(OC)c1OC 72176188 BWMONRKEXPZWDW-UHFFFAOYSA-N 436.418 4.655 30 1 IJEF N#CC[C@@]1(c2ccccc2I)CC(=O)c2ccc3c(c2O1)CCCC3 587503043 HCUDBXREFVCHID-NRFANRHFSA-N 443.284 4.944 30 1 IJEF O=C(/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)Nc1ccccc1 28865244 CQVQWHYADZWSIO-GPYHVJMRSA-N 448.522 4.760 30 1 IJEF CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C2=C1OCCO2 43543987 ZTJQXUCZWQVXNX-PZJWPPBQSA-N 440.577 4.556 30 1 IJEF CN1CCC(N(C)/C(=N\O)c2cccnc2Oc2ccccc2OCc2ccccc2)CC1 72101110 CEMJHECCUGRRSS-FVDSYPCUSA-N 446.551 4.615 30 1 IJEF COC(=O)c1cc(Br)c(Cl)c(C#Cc2cc(Cl)ccc2OC)c1O 587899343 BJQPLPQAPOFIII-UHFFFAOYSA-N 430.081 4.657 30 1 IJEF N#CC[C@]1(c2cc3ccccc3o2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963182872 RYXFLFCMQCEPOC-JLTOFOAXSA-N 434.801 4.861 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@](C)(O)C[C@H](O)CC(C)(C)O 2356343362 NFZNZUWOOKEBKC-BITDZIRTSA-N 432.645 4.820 30 1 IJEF 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](CC(C)C)C1=O 2356536737 AAOOVFKOTYJAEJ-ULXUPOFUSA-N 443.584 4.578 30 1 IJEF COc1ccccc1/N=C(\O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1 2908903 LAQWZINXRFXUKL-UHFFFAOYSA-N 441.509 4.975 30 1 IJEF Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1 3820260 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TVYAXFAMENEYDM-UHFFFAOYSA-N 425.579 4.670 30 1 IJEF Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12 215319161 SKZJSARUKPUIFQ-UHFFFAOYSA-N 446.474 4.591 30 1 IJEF Cc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c2c1C[C@H](C)O2 587886712 QALHRWYNUZAWBT-AWEZNQCLSA-N 439.342 4.884 30 1 IJEF O=C(/C=C/c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1)c1nc2ccccc2[nH]1 1857761879 KPAYABFDDANSEG-VAWYXSNFSA-N 437.908 4.913 30 1 IJEF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C(O)=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356425970 UPPDUUYKGCTGGI-AATHQDSUSA-N 442.596 4.555 30 1 IJEF C=C1C[C@H](OC(C)=O)[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CCC[C@@]32C)O[C@H]2C=C(C)C(=O)C[C@@H]12 2356506549 MFXHMTFUSJVXOV-GJEOZWCBSA-N 444.612 4.771 30 1 IJEF CCc1cc([C@](C#CC2CC2)(OCc2c(F)cccc2F)C(F)(F)F)c(=O)[nH]c1C 26838615 LXMKHFOOUFIQNM-NRFANRHFSA-N 425.397 4.912 30 1 IJEF C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1ccncc1)CC2 36480010 GCLDSLHTTBFNQW-UHFFFAOYSA-N 428.580 4.653 30 1 IJEF CC(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)/C=C/c3ccc4c(c3)OCO4)cc2)cc1 73197265 SVOIFWYHIQBQHW-SWGQDTFXSA-N 443.455 4.532 30 1 IJEF CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccc3)cc2/C1=[N+](/C)[O-] 101141151 DIOHVXFVUSNWHS-BYCLXTJYSA-N 427.500 4.616 30 1 IJEF COc1ccc(C(=O)[C@H]2C(=O)O[C@@](C)(CCC/C(C)=C/C(=O)CC(C)C)[C@@H]2C)c(O)c1 139750349 RCBZGJUPMKCDAF-WBQURHGQSA-N 430.541 4.883 30 1 IJEF CC(C)n1c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc(Br)c1Br 587004963 GJZQGCZENVUOSP-UHFFFAOYSA-N 433.107 4.881 30 1 IJEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Cl)cc(Cl)c2[nH]1 587087053 LJXFCSURPIAZRK-UHFFFAOYSA-N 431.066 4.952 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C[C@](C)(O)C(F)(F)F)(C(F)(F)F)N1 587710583 SXSUTTVSJCOPBL-RDZIJCNDSA-N 438.181 4.583 30 1 IJEF COc1ccc(Cl)cc1C#Cc1c(N)c(Br)cc(Br)c1O 587900451 PZWVLTYODWDEAG-UHFFFAOYSA-N 431.511 4.561 30 1 IJEF COc1cc2c(cc1OC)C(=O)[C@@H](C[C@@H]1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2 1857634343 HMFPNGCVUHYYTQ-FCHUYYIVSA-N 431.532 4.958 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C[C@]3(C[C@]12C)C(=O)[C@]1(C)CC[C@H](O)C[C@]1(O)[C@@H]3C=O 2356724959 FGACGNLWEYMSOL-LKGNSETFSA-N 444.656 4.964 30 1 IJEF Fc1cc2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2cc1C(F)(F)F 587118621 QDXRPRURFMZOJA-UHFFFAOYSA-N 445.136 4.941 30 1 IJEF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1-c1ccc(C#N)cc1 587582024 NFIGNVABAOFNCZ-BVAGGSTKSA-N 437.455 4.635 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(C#N)c1I 587917658 NQBLUMAYDUAYTI-UHFFFAOYSA-N 428.056 4.878 30 1 IJEF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccc(Cl)s2)(C(F)(F)F)N1 962711135 SDVQLCYNYCXASU-IINYFYTJSA-N 447.759 4.964 30 1 IJEF C[C@@H](C#N)CCCCCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N 27877166 PYXLEKUYGSXGBQ-QGZVFWFLSA-N 443.530 4.920 30 1 IJEF C=C(CC[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(CO)[C@H]3CC[C@@]21C)C(C)C 40894519 YHXSSRWVHUDCDJ-GUNASTJBSA-N 448.688 4.693 30 1 IJEF biogenic,in-vitro C/C(=N\OCCN1CCOCC1)c1ccc(Nc2c3ccccc3nc3occc23)cc1 72109354 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442.485 4.894 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cccc(F)c1 104113665 YKMOIOVLUWQHCQ-YXVMOUGDSA-N 441.499 4.765 30 1 IJEF COc1cccc([C@]2(c3cccc(C#N)c3)c3ccsc3CCN2Cc2cccn2C)n1 962374162 OHVLASUGGVBPCU-SANMLTNESA-N 440.572 4.712 30 1 IJEF C=CCc1c(O)ccc2c1[C@@]1(CC2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962952491 HIXFZXDWWIXFHZ-XMMPIXPASA-N 429.482 4.981 30 1 IJEF Cc1ccccc1CC[C@@]1(c2ccc(C#N)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963227245 GDHSKQCTMFIJLO-PXJZQJOASA-N 447.538 4.890 30 1 IJEF C=C1CCCC(C)(C)[C@@H]2CC[C@](C)([C@H](COC(C)=O)[C@@H](COC(C)=O)CC(=O)OC)[C@@H]12 2356603222 CLRUDHGMBZRSJT-MXDNHJOGSA-N 436.589 4.707 30 1 IJEF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 2356725195 KWZUSESKWWNGER-GSAFUZBJSA-N 426.553 4.606 30 1 IJEF O/N=C(/c1cccnc1Oc1ccc(F)c(Cl)c1)N1CCN(c2ccccc2)CC1 72183236 KFDXTLFZYYRZOZ-QLYXXIJNSA-N 426.879 4.624 30 1 IJEF CC(=O)O[C@@H]1C[C@@]2(C)C[C@@](O)([C@H]3CC(=O)C(C)=C[C@H]3O)CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12 85639861 DSZZAWMJNZOMHU-IWNJVDBKSA-N 446.628 4.588 30 1 IJEF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCCCC#N 587570507 JCGXIYVGBJYUCJ-RCZVLFRGSA-N 431.444 4.786 30 1 IJEF Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(Cl)cc1)CCN(Cc1ccccc1)C3 653775522 KIIPJBWMYJLBIJ-LGJNPRDNSA-N 448.979 4.860 30 1 IJEF CC=C(C)C(=O)[C@H](O)c1ccc(-c2ccc(C#C[C@H](CO)C(=O)CC(C)C)s2)s1 2356586723 LILLNCWTELOYKV-WAIKUNEKSA-N 430.591 4.621 30 1 IJEF C=C(CC[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@]12C)C(C)C 2356788797 CMFURINKGNDZMC-CJPFGXJJSA-N 448.688 4.691 30 1 IJEF C#Cc1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)(=O)=O 36487246 OHBSRDVTDNFMJQ-UHFFFAOYSA-N 446.613 4.526 30 1 IJEF CCCN(CCC)C[C@H](O)CN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1ccccc1 169307359 POBBMBLNRAJIKB-CHOBLARPSA-N 437.609 4.774 30 1 IJEF O=c1[nH]c(O)c(Cc2ccc(OCCO/N=C/c3ccc(-c4ccccc4)cc3)cc2)s1 169716343 LIMZNSBJVOABTB-YZSQISJMSA-N 446.528 4.829 30 1 IJEF CCOc1cc(/C=C/c2nc3cc(Cl)nc(C#N)c3[nH]2)cc(Br)c1OC 586978348 PGCMYORBUMIXDN-SNAWJCMRSA-N 433.693 4.823 30 1 IJEF CCOC(=O)c1cc(C(=O)/C=C/c2ccc(Br)cc2)n2ccc(OC)cc12 653840590 DZAIAPALPTXITL-RMKNXTFCSA-N 428.282 4.783 30 1 IJEF CCCc1c(O)ccc2c1O[C@@](c1ccc(C#N)cc1)([C@H]1CC[C@H](C(=O)O)CC1)CC2=O 587469687 OQCDPGDGZPZHJS-IAKTWSEQSA-N 433.504 4.968 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1 587905521 XVXBHIGPYRQLEP-UHFFFAOYSA-N 426.944 4.806 30 1 IJEF CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC(=O)c1c(O)ncc(C2(O)CCC(O)CC2)c1O 2356731809 CFXXFGCOVLKQAW-KGYBWOFOSA-N 443.584 4.929 30 1 IJEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)c(C)c1 103670983 IXEFAGJAOSYQLD-UGUGFTGJSA-N 428.488 4.723 30 3 IJEF Cc1c(-c2ccccc2)n[nH]c1N[C@]1(C)C(=O)N(/N=C/c2ccccc2)N=C1c1ccccc1 5800853 AJTQOKLLMRRUHR-JXXQQCOQSA-N 448.530 4.836 30 1 IJEF CC(=O)Nc1ccc(OCCN(CC(F)(F)F)c2ccc(C#N)cc2C(F)(F)F)cc1 45322660 JHKYJDDFOUODSI-UHFFFAOYSA-N 445.363 4.983 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccccc1F 82231044 HWHMWNFAIBSALP-QUBKAYKWSA-N 441.499 4.765 30 1 IJEF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C(=O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 141805843 FYASCXLQDJNFAF-VHAOTLFYSA-N 428.613 4.893 30 1 IJEF N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)cn3)c2C1 148695534 DRTIWPFAAYZULE-UHFFFAOYSA-N 444.848 4.590 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C 257497065 NTVAFGGHUHTGEK-ZMQFVGEESA-N 428.613 4.893 30 1 IJEF endogenous,in-man CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C 2356640910 WDGGOKUICSKRHH-FLZSRFQJSA-N 446.672 4.852 30 1 IJEF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@]2(C)[C@H]1C=O 2356682238 HPGVQRPNSXRCOC-IDRKDLPNSA-N 428.525 4.804 30 1 IJEF C=C(C)[C@@H]1C[C@@H]2CC[C@]3(C)[C@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@]3(O)[C@]23O[C@H]3[C@@H]1O 2356694181 WZVVIQCDVXFOSY-FPTOWEIUSA-N 433.592 4.634 30 1 IJEF C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@@H](C)CC)CC[C@@H]1C 72110820 CVLZBOJHINAXHY-RVWYXZHUSA-N 432.601 4.628 30 1 IJEF CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2sc(-c3ccccc3)nc2C)c1 96937911 ZRBUGCYDIVWFQV-JFLMPSFJSA-N 431.521 4.927 30 1 IJEF CCOC(=O)[C@@H]1[C@@H](c2ccccc2)C(=C(/O)OCC)/C(=N/c2ccc(C)cc2)C[C@]1(C)O 299849690 QHKGZWGWHPGJHF-WWIOKOKZSA-N 437.536 4.991 30 1 IJEF C=CCNS(=O)(=O)c1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1 587208944 HASLQCFOIBUDSN-UHFFFAOYSA-N 426.497 4.578 30 1 IJEF C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@H](OC(C)=O)C3=C(C)CC[C@@H]([C@H](OC(C)=O)[C@@H]12)C3(C)C 2356306856 SWONFRKOCZLVGR-WNAOJLKHSA-N 446.584 4.910 30 1 IJEF N#Cc1ccccc1OCCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 95564625 BRMSPSQDTUIWSS-UHFFFAOYSA-N 426.560 4.975 30 3 IJEF CC1CCN(C(=O)c2cnc(NCCc3cccc(F)c3)nc2-c2ccc(C#N)cc2)CC1 82159770 OUBFCPOXHPYVKM-UHFFFAOYSA-N 443.526 4.681 30 1 IJEF CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CCN2C=CCC=C2)c(OC)c1 100054989 ACLSKWDHORDEQR-QHCPKHFHSA-N 444.616 4.925 30 1 IJEF Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCC(C)C)nc(-c3cccnc3)n2)c1 299859407 XJRJCELFAXDLRC-UHFFFAOYSA-N 439.523 4.675 30 1 IJEF CCCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1 587882930 OFTNIZBJGWPJKO-UHFFFAOYSA-N 434.319 4.581 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cccc([C@H](CC(=O)O)NC(=O)OC(C)(C)C)c1 587904280 HJMGKULFKOHPRH-IBGZPJMESA-N 429.900 4.789 30 1 IJEF COc1cccc2cc3c(nc12)[C@@](c1ccc(C#N)cc1)(c1ccc(Cl)nc1)NCC3 963032361 IHKTXYNTXRQGDO-RUZDIDTESA-N 426.907 4.601 30 1 IJEF CCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCNC[C@@H]1C 1857613910 PIRQMHYOSPIDAZ-ZKKXHLJNSA-N 449.378 4.788 30 1 IJEF CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1[C@@H](O)CP(=O)(O)O 43640912 VDNUOTUEHHFXCO-SFTDATJTSA-N 433.570 4.997 30 1 IJEF CCOC(=O)c1cc2cc(CC#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587876795 NOQMANIYTFFHLN-UHFFFAOYSA-N 444.314 4.821 30 1 IJEF COc1cccc2c3c(cnc12)CCN[C@]3(C)c1cc(C#N)c(S)nc1-c1ccccc1 963048581 UBFXKIYSODTQRG-AREMUKBSSA-N 438.556 4.875 30 1 IJEF C#CC(=O)N(c1cccc(C(F)(F)F)c1)[C@@H](C(=O)NCc1ccccc1)c1cccs1 12492964 FKRRUJNRRPBMBC-OAQYLSRUSA-N 442.462 4.791 30 1 IJEF CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)[C@@H]3CC[C@@H](C3)C2=O)c(Cl)c1 43058491 VIXCLRUCUMWJFF-UONOGXRCSA-N 446.977 4.972 30 1 IJEF in-vitro COc1cc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccc(F)cc1 59367209 MWBHUXDVKMRAGZ-ROTLSHHCSA-N 442.830 4.851 30 1 IJEF OC(c1cnc(C2CCN(c3cccc(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F 64540116 HZCRLFRRIDQNJK-UHFFFAOYSA-N 428.373 4.978 30 1 IJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)C2CCC2)[C@@]13C(=O)O 100929376 DLXZWZZIARHTNR-CVDWJUJPSA-N 428.569 4.644 30 1 IJEF CC(C)[C@@H](C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@@]21C 119384461 WDGGOKUICSKRHH-IPFIUSNUSA-N 446.672 4.852 30 1 IJEF endogenous,in-man Cc1cc(C2CCC2)c(-c2cn[nH]n2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150287135 MKRNRUXOMIVJRF-UHFFFAOYSA-N 425.536 4.939 30 1 IJEF CNC(=O)c1cc(Oc2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2)ccn1 1772585661 IHKBDXYHZSIZBA-NYYWCZLTSA-N 437.293 4.892 30 1 IJEF COc1c(CC=C(C)C)c(O)cc2c1C[C@H](C1=CC(=O)C(O)=C(CC=C(C)C)C1=O)CO2 103241686 LUEGFADCLCQHCT-INIZCTEOSA-N 438.520 4.707 30 1 IJEF CCOCCOC(=O)[C@H]1C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 138282334 CCCOBHPOSIIAGP-TYCQWZJGSA-N 443.590 4.964 30 1 IJEF O=C(O)CCCSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896205 IMSLDPAUAWKXKK-UHFFFAOYSA-N 436.360 4.661 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cnn(CC2CCN(C(=O)OC(C)(C)C)CC2)c1 587909307 ONHKMUYDPJHRLB-UHFFFAOYSA-N 429.948 4.592 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc2c1N/C(=C/Cl)NC2=O 587909969 FPFPPCNOLTYIDD-SXGWCWSVSA-N 438.108 4.704 30 1 IJEF CCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCNC[C@H]1C 1857613909 PIRQMHYOSPIDAZ-KEDPEKRHSA-N 449.378 4.788 30 1 IJEF C=C[C@]1(C)C=C2[C@@H](CC1)[C@]1(C)CCC[C@@](C)(COC(=O)CC(=O)OC)[C@H]1C[C@H]2OC(C)=O 2356521006 GXVUROLHKHUMHW-QLLGXLILSA-N 446.584 4.770 30 1 IJEF C=CCCCCCCCCCCCC[C@@]1(O)C=C[C@H]2N(CCCCNC(=N)N)CCCN21 2356822314 FUESHOQABYQNRA-AZGAKELHSA-N 447.712 4.709 30 1 IJEF N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21 4238501 ZMRWDFLSEXHYAR-UHFFFAOYSA-N 438.274 4.866 30 1 IJEF CC(=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 27625253 PYQLJWZNYPKLBI-FUDKVBPWSA-N 426.553 4.829 30 1 IJEF COC(=O)[C@@H]1C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 38199170 SWCIDKFNZHVGSD-RTWAWAEBSA-N 441.439 4.600 30 1 IJEF CC[C@@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C3C[C@H](C)OC=C3C(=O)[C@]2(C)OC1=O 102155917 ZEAIQOGZNMITAD-VVTXNTNOSA-N 436.504 4.526 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CO)[C@@H]1O 169300858 WHBBADNSHRCBQJ-QDTDKSAXSA-N 446.672 4.923 30 1 IJEF CCN(CC#CC#CC(C)(C)OC)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1 169977569 QOHZDEJDJNDBJB-UHFFFAOYSA-N 447.695 4.782 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(Cc2cccc(Br)c2)N1 587678754 LOBNJWIMHFLJCC-ADLMAVQZSA-N 441.138 4.522 30 1 IJEF CC(C)(C)OC(=O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587874825 HSQFAWJLRBLOJG-UHFFFAOYSA-N 432.347 4.854 30 1 IJEF COc1ccc(C(=O)[C@@H]2C(=O)O[C@](C)(CCCC(C)=CC(=O)C=C(C)C)[C@@H]2C)c(O)c1 2356825573 HEPPCRQWPRZKNX-CFRFINDLSA-N 428.525 4.803 30 1 IJEF COc1cc2c(cc1OC)[C@@H](/C(O)=N/Cc1cccs1)[C@H]1c3ccccc3CCN1C2=O 8661696 ZCJRLCHDMSXUGJ-DHIUTWEWSA-N 448.544 4.759 30 1 IJEF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1cc(C)cc(/C=N/O)c1O)CC2 1772652037 XOWDITUUJBEQIO-RXKZJVHISA-N 432.520 4.674 30 1 IJEF 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](CC(C)C)NC1=O 2356719545 AYJMWTNWNSZQBH-KSQJCDAQSA-N 443.584 4.578 30 1 IJEF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CC[C@@]2(C=O)C(C)=CCC[C@@H]21 2356827889 IQJAFKZSGBEOOJ-AQRIHKAZSA-N 437.632 4.977 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(C)(C)C=O)=CC(=O)c1ccccc12 587826158 GYLGKMCMOHIJDC-NPMABZOXSA-N 442.328 4.714 30 1 IJEF CNC(=O)[C@]1(c2c(C)[nH]c3ccccc23)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963199430 YHUSJUGVKGYHOD-LBNVMWSVSA-N 434.543 4.589 30 1 IJEF 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](CC(C)C)C1=O 2356536736 AAOOVFKOTYJAEJ-KSQJCDAQSA-N 443.584 4.578 30 1 IJEF C=C(CC[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)C(C)C 2356788800 CMFURINKGNDZMC-XZBSKCISSA-N 448.688 4.691 30 1 IJEF Cc1ccc(-n2nc(C)c(/C=N/c3ccc4c5c(cccc35)C(=O)N(C)C4=O)c2O)c(C)c1 104702202 FWUFETLVHQRVIP-UVHMKAGCSA-N 438.487 4.633 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(Cc2cccc(Br)c2)N1 587675596 AKMGZHBYEJWALP-VOJFVSQTSA-N 441.138 4.522 30 1 IJEF CCCNc1cc(OCCC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587878337 YIPVPFQTAUQIRZ-UHFFFAOYSA-N 448.394 4.897 30 1 IJEF N#Cc1ccc(-n2cc(COc3cccc(C(F)(F)F)c3F)nn2)cc1C(F)(F)F 1772635158 UELJXJDVLVAIQV-UHFFFAOYSA-N 430.283 4.895 30 1 IJEF Cc1ccccc1[C@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Br)cc1 96273731 QRJKRUIJMCAZBY-LWGCSBEDSA-N 425.326 4.857 30 1 IJEF CCCCCCCCCCCC[C@@H]1C=C2C(=O)O[C@@]3(C)O[C@@]4(C)OC(=O)[C@]1(CO)[C@H]4[C@@H]23 169703050 KXDJAEOZUAHXNZ-YXJOVCLVSA-N 434.573 4.641 30 1 IJEF CC1(C)C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(OCC#N)cc2O1 587571833 MQLKPOQKVLWKSQ-ATIYNZHBSA-N 443.455 4.713 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(Br)cn1 587889711 UXBVRPCNZKXQTI-UHFFFAOYSA-N 432.532 4.515 30 1 IJEF COC(=O)c1c2c(c3ccccc3c1O)O[C@@H](CC(C)C)C1=C2C(=O)c2ccccc2C1=O 2356347117 JNQIJCNHBFXDDR-SFHVURJKSA-N 442.467 4.972 30 1 IJEF COc1ccc(C(=O)[C@@H]2C(=O)O[C@@](C)(CCC=C(C)CC(=O)C=C(C)C)[C@H]2C)c(O)c1 2356420645 JCHUJOKQEYMWGU-JCNMPKRYSA-N 428.525 4.803 30 1 IJEF CC(C)=CCC[C@H](C)[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 2356490107 XCBBQSGRJITHQH-ZTMKUFMFSA-N 432.645 4.821 30 1 IJEF 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](CC(C)C)C1=O 2356536735 AAOOVFKOTYJAEJ-GSMXNCKUSA-N 443.584 4.578 30 1 IJEF N#CN/C(=N/C1CCCCC1)Nc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1 13796578 KSBITYJDPRHPMG-AUEPDCJTSA-N 431.540 4.939 30 1 IJEF COC(=O)c1c2c(c3ccccc3c1O)O[C@@H](C=C(C)C)C1=C2C(=O)c2ccccc2C1=O 14594112 JUJAEKDGBNVPIX-SFHVURJKSA-N 440.451 4.892 30 1 IJEF biogenic,in-vitro CCN1C(C)=C(C(=O)OC)[C@@H](c2cccs2)N/C1=N\Cc1cccc(C(F)(F)F)c1 66139493 FSGJJJARBVRJJF-GOSISDBHSA-N 437.487 4.736 30 1 IJEF NC(=S)NN=C1[C@@H]2CCC[C@@H]1[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 169298724 FYFKRWADMFHLDK-OHDICMOHSA-N 433.408 4.985 30 1 IJEF N#CC[C@]1(c2ccccc2I)CC(=O)c2ccc3c(c2O1)CCCC3 587503046 HCUDBXREFVCHID-OAQYLSRUSA-N 443.284 4.944 30 1 IJEF COc1cccc(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 28566687 WGRNSVGQKAXSAX-VBAAAUHDSA-N 438.520 4.744 30 1 IJEF CCCCCCCCCC(=O)N(C)CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 34717649 NDFNNAKZGHJJMW-FQEVSTJZSA-N 434.602 4.559 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(F)cc1 82231058 JCOOCMZIZQCKNS-YXVMOUGDSA-N 441.499 4.765 30 1 IJEF COc1cc(OC)c(-c2cc(-c3cc(C(C)C)c(O)cc3C)[nH]c(=O)c2C#N)c(OC)c1 103286978 IQJOJSNCLVAZLZ-UHFFFAOYSA-N 434.492 4.744 30 1 IJEF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(COc4ccc(C#N)cc4)c1)[C@@H](C2)C3=O 587430985 XMPHQUCWZYLJJQ-HFZDXXHNSA-N 427.456 4.643 30 1 IJEF C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@]12C 587562257 UDNFFJWUMYBNIH-BIQFEJKFSA-N 431.536 4.743 30 1 IJEF C=C(NOC(=O)OCC)[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587746998 KGPYNGGYNDQOFY-LRTDBIEQSA-N 449.320 4.557 30 1 IJEF CCOc1ccc(N=Nc2c(N)nn3c(N)c(C#N)c(-c4ccc(Cl)cc4)nc23)cc1 957605583 IHLNFBPSMZGDOQ-UHFFFAOYSA-N 432.875 4.900 30 1 IJEF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]312 2356725196 KWZUSESKWWNGER-OIFVWGBLSA-N 426.553 4.606 30 1 IJEF O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2ccccc2-c2ccccc2)C1 95595154 OHSXMGUTKUWAOC-TWDAMHRMSA-N 427.548 4.741 30 1 IJEF Cc1ccc(C(=O)NC2=C(c3ccc(OC(F)(F)F)cc3)C(=O)c3ccccc3C2=O)o1 169340621 RJZFJXOIGYWRHK-UHFFFAOYSA-N 441.361 4.707 30 1 IJEF COc1cc(OC)cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587341303 WUVCXJXJGZYPRM-ZCYQVOJMSA-N 433.435 4.717 30 1 IJEF N[C@@H](Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)CC(F)(F)F 587893289 YIHFVWNABQBQDL-SFHVURJKSA-N 443.296 4.526 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1cccc(Cl)c1 621441614 CRYNVOSZZADQTM-CCPTVDRVSA-N 431.916 4.745 30 1 IJEF O=C1Nc2c(Br)cc(Br)cc2C1=C1Sc2ccccc2C1=O 2356870360 XQLDZGSHGYZKSH-UHFFFAOYSA-N 437.112 4.863 30 1 IJEF C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1 28823598 ULVQHUJNLXHURY-UHFFFAOYSA-N 444.347 4.559 30 1 IJEF COc1cc2cc(C(=O)[C@@H]3CCC[N@@+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC 261139893 MWKUYSVHHMBCJK-PUAOIOHZSA-N 448.605 4.690 30 1 IJEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 261526124 ZCLQYYLSPFQSHW-CFENXJPASA-N 432.645 4.798 30 1 IJEF O=C(/C=C/c1cccc(C(F)(F)F)c1)c1c(CO)oc2cc(Br)cnc12 587276409 OCWKKAPBNLXHPU-SNAWJCMRSA-N 426.188 4.998 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2oc(C(F)(F)F)nc12 587892120 ZDIPENKKRXQCRZ-UHFFFAOYSA-N 427.209 4.864 30 1 IJEF COC(=O)c1c(C)[nH]c2c1[C@@]1(CCC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963197321 ZFPVZIDWGUGBNZ-YIXXDRMTSA-N 425.532 4.813 30 1 IJEF C=CCOc1cc(Cl)c([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OCC 963231856 RNURGDZYVIEBII-REWPJTCUSA-N 438.911 4.540 30 1 IJEF COc1cc(CCN(C)C)c(CC=C(C)CCC[C@@H](C)C(=O)C=CC(C)(C)O)cc1O 2356807756 YBVPYQFUOBBQTF-HXUWFJFHSA-N 431.617 4.696 30 1 IJEF COc1ccc(SC2=C(Sc3ccc(OC)cc3)C(=O)c3cnncc3C2=O)cc1 28881400 CDXGWXLANXNLRS-UHFFFAOYSA-N 436.514 4.669 30 1 IJEF CCOc1cc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O 82055591 OZXLPHRGAKICEO-FQEVSTJZSA-N 445.899 4.743 30 1 IJEF C=C[C@]1(C)C=C2[C@H](OC(C)=O)C[C@@H]3[C@](C)(CCC[C@@]3(C)COC(=O)CC(=O)OC)[C@H]2CC1 238739877 GXVUROLHKHUMHW-VUCALGJUSA-N 446.584 4.770 30 1 IJEF COC(=O)c1sccc1N(C)C(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587919047 QFURIMHXQJRZAF-UHFFFAOYSA-N 439.920 4.873 30 1 IJEF C[C@@]1(c2cn(CC(N)=O)c3ccccc23)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963197852 UDJDQWNQTQZUMU-XCZPVHLTSA-N 434.543 4.513 30 1 IJEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CCN1[CH]N(C)c2ncnc(N)c21 2356687112 FDEITHSKBFKLEE-SVRAQHHESA-N 438.640 4.930 30 1 IJEF COc1cc2c(cc1OC)[C@H](/C(O)=N/Cc1cccs1)[C@H]1c3ccccc3CCN1C2=O 8661698 ZCJRLCHDMSXUGJ-XZOQPEGZSA-N 448.544 4.759 30 1 IJEF CCN(CC)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 13682411 PKKRQPPSMXAKFM-UHFFFAOYSA-N 439.922 4.840 30 1 IJEF CC[C@@H](C)/N=C(\O)[C@@H]1c2ccccc2C(=O)N1Cc1cc(Br)ccc1OC 20152505 RKRVBPALJNFGSR-YJYMSZOUSA-N 431.330 4.910 30 1 IJEF CC[C@H]1CCCCN1c1ccc(Br)cc1NC(=O)Nc1cnc(C#N)cn1 71788702 AYYTWYYRVXRBNM-HNNXBMFYSA-N 429.322 4.524 30 1 IJEF Cc1[nH]c2ccccc2c1CCN(CCC(F)F)Cc1ccc(/C=C/C(=O)NO)cc1 72116508 NILBGKYIZSUBNV-ZHACJKMWSA-N 427.495 4.695 30 1 IJEF C=CCN1C[C@H](C)N(/C(=N\c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C 100801022 GTAXEQQQCOPTQC-SRPIYJHASA-N 432.612 4.828 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)c(F)cc1Br 587893515 VYEIAJGDBVQARC-UHFFFAOYSA-N 447.106 4.939 30 1 IJEF N#C[C@H](c1cccc(C(F)(F)F)c1)[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962695065 CANFQEJCOSPWME-OIISXLGYSA-N 446.322 4.811 30 1 IJEF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@H]2CC[C@@H]3O[C@@]3(C)[C@]12C 2356674036 ZYYZPLNIGCEJBE-BGMXISODSA-N 428.525 4.746 30 1 IJEF CC(=O)N1c2ncncc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl 40878580 PDPJFIIVNBFWRY-LJQANCHMSA-N 431.323 4.946 30 1 IJEF N#Cc1cc([N+](=O)[O-])ccc1-n1nc(-c2cccc(Cl)c2)n(C[C@H]2CCCO2)c1=S 45210070 RTXJLOUJDZBPKY-QGZVFWFLSA-N 441.900 4.683 30 1 IJEF COc1cc(C#N)cc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CC3)CCC(OC)CC2)c1 211020339 OOYVWTJLOZOKAU-IOQAHRNWSA-N 442.563 4.740 30 1 IJEF CC(C)=CC(=O)[C@H](O)c1ccc(-c2ccc(C#C[C@@H](CO)C(=O)CC(C)C)s2)s1 238767780 KLLLXYVPHILUNY-HJPURHCSSA-N 430.591 4.621 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@H]1[C@@H]2C 255269552 SZLRXUPOQHFTJG-LADGBKMVSA-N 428.613 4.605 30 1 IJEF N#Cc1ccc(CN2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 587348389 WLWCYJBRDXPSDV-VWLOTQADSA-N 442.490 4.797 30 1 IJEF N#CCc1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877810 HINBABMRJWQTJX-UHFFFAOYSA-N 436.136 4.532 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(Br)c1C(=O)O 587899666 HDXAMOUSBLRGNB-UHFFFAOYSA-N 444.506 4.972 30 1 IJEF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@]34O[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]4O 2356518995 KAQBBVJKPGNKRN-BGELZUQHSA-N 444.656 4.868 30 1 IJEF CCCN(CCC)CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C 95601193 NGHZDZQWFBVOTI-RCNLLYRESA-N 427.629 4.861 30 1 IJEF COc1ccc(C(=O)[C@@H]2C(=O)O[C@@](C)(CCC/C(C)=C\C(=O)CC(C)C)[C@H]2C)c(O)c1 210426774 RCBZGJUPMKCDAF-KUYZAOTBSA-N 430.541 4.883 30 1 IJEF O=C(/C=C/c1ccc(O)cc1)/C(C(=O)Nc1ccccc1)=C(O)/C=C/c1ccc(O)cc1 221620776 SJTBAEVBGCSWQY-GLHVWVKTSA-N 427.456 4.844 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2cccc(Br)c2)N1 587679108 LTYJEMSVWWCOMD-LOTHZSBOSA-N 441.138 4.909 30 1 IJEF Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@H]3c3ccc(C#N)cn3)nc(Cl)c2C)s1 653784878 LGAGQDRHVWGBON-HZPDHXFCSA-N 440.960 4.573 30 1 IJEF C=C(C)[C@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)-c2c(O)cc(O)c(O)c21 13373147 ZIYAGIMFLYOZDS-GFCCVEGCSA-N 434.444 4.682 30 1 IJEF endogenous,in-man CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 255259675 PPPHAARYIMWGSU-VWLVVCIOSA-N 440.624 4.948 30 1 IJEF CCOc1cc(/C=C\c2nc3cc(Cl)nc(C#N)c3[nH]2)cc(Br)c1OC 586978347 PGCMYORBUMIXDN-PLNGDYQASA-N 433.693 4.823 30 1 IJEF Cc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(Cl)c2)no1 587878544 JPWFIRWGWQWQFA-UHFFFAOYSA-N 434.710 4.716 30 1 IJEF N#Cc1cnc2c(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1Cl 587895001 AFNAQGNILOVTMF-UHFFFAOYSA-N 446.696 4.916 30 1 IJEF Cc1ccc(SC2CCN(c3ncc(C#N)cc3NC(=O)c3ccccn3)CC2)cc1 1857574377 VTSBNTNLGFPIDZ-UHFFFAOYSA-N 429.549 4.670 30 1 IJEF CC=C(C)C(=O)O[C@@H]1C[C@@H]2O[C@]23Cc2occ(C)c2[C@H](OC(=O)C(C)=CC)[C@@]3(C)[C@H]1C 2356378122 XCQYIXISDRZOBS-KEXYQEPVSA-N 428.525 4.756 30 1 IJEF CC(C)[C@H](C)CC[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@@]21C 2356689647 ROLZEBKYDCJBRI-PEGINKIHSA-N 444.656 4.772 30 1 IJEF C=CCc1cc(OC)c(OC)cc1O[C@@H](C)[C@@H](OC(C)=O)c1ccc(OC)c(OC)c1 2356713156 AQTBBFSRSWPHIU-IZHWHUGBSA-N 430.497 4.521 30 1 IJEF CSc1ccc(Oc2ccc(/C(=N/O)N[C@H]3CCN(Cc4ccccc4)C3)cn2)cc1 72185302 XWYRYBSKBKAQAO-FQEVSTJZSA-N 434.565 4.596 30 1 IJEF CCCCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2c(C(=O)O)cccc12 587639041 ZGICUYXLFCTSNY-FQEVSTJZSA-N 442.556 4.524 30 1 IJEF C=CCN(C[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)C(=O)OCc1ccccc1 587741109 LRLWBQJKLZKPAC-YCRPNKLZSA-N 447.348 4.988 30 1 IJEF CCCCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)n1 587891743 MZTNBAIFOSFLBJ-UHFFFAOYSA-N 432.273 4.719 30 1 IJEF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c2c1 587965233 IMDZJSLFPNBDKY-BUHFOSPRSA-N 447.516 4.577 30 1 IJEF COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)cc2)cc1 1857648892 YCJUPLJCRBCLMY-MKMNVTDBSA-N 447.487 4.626 30 1 IJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CCc4c[nH]c5ccccc45)C(C)=O)[C@H]3C[C@H]12 82051834 RUIWWQYLJKRZNK-OGKTUHGLSA-N 434.580 4.873 30 1 IJEF O=C(/C=C/c1c2ccccc2cc2ccccc12)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO 95557358 NYFBYQMYNXEZNX-JBXKERDYSA-N 449.510 4.720 30 1 IJEF N#Cc1ccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1F 587143720 XEQHEBHSQFQVGF-UHFFFAOYSA-N 426.860 4.695 30 1 IJEF COc1ccc(Br)c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587874530 ABSWQWFWOMVQNK-UHFFFAOYSA-N 441.152 4.669 30 1 IJEF N#CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)(F)F 587891952 UKOSSIWPOCCXBY-UHFFFAOYSA-N 441.236 4.668 30 1 IJEF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 5579430 GTNWXKLPDQMOGT-ZHACJKMWSA-N 428.491 4.662 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C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CO)[C@@H]1O 194878470 WHBBADNSHRCBQJ-SDKHENCKSA-N 446.672 4.923 30 1 IJEF CCOc1ccc(/C=C/C(C)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879728 GTRKXGAIHQCLTA-VOTSOKGWSA-N 430.331 4.705 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)ccc(Br)c1F 587893569 XYIQHYZFTPFDPJ-UHFFFAOYSA-N 433.079 4.745 30 1 IJEF CC(C)(C)OC(=O)c1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894089 SIIRYHYHLPLDRI-UHFFFAOYSA-N 436.310 4.798 30 1 IJEF N#CCCCCC[C@@]1(c2cccc(Br)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962911900 ZXSYNQMCZFKOGB-UNMCSNQZSA-N 445.332 4.905 30 1 IJEF COc1ccc(N/C=C/C(=O)c2cccnc2Nc2cc(OC)c(OC)c(OC)c2)cc1 1857767012 WZSOMXITGRJJSS-ACCUITESSA-N 435.480 4.668 30 1 IJEF CC[C@@H](/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1 29462041 LNKMOOPORUFFTH-HXUWFJFHSA-N 433.643 4.882 30 1 IJEF CCCn1c(C)nc2cc(C#N)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587888004 AMPQSBDPDRMUBY-UHFFFAOYSA-N 439.346 4.644 30 1 IJEF CCCCCCOC[C@@]12C[C@@H]3[C@H](C)C(=O)C[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 100879629 BKZCWAIQCBLYOI-SAHJPAJKSA-N 430.585 4.687 30 1 IJEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(OC)c(OC)c1OC 103993327 HXFABHJMVZNPNA-HXUWFJFHSA-N 441.524 4.886 30 1 IJEF CC(=O)O[C@@]1([C@@H]2OC(C(=O)CC(C)C)=C(C)[C@H]3CC[C@H](C)[C@H]32)Oc2cccc(C)c2C1=O 238768933 FUSPELHEBSYWMX-WKEMHGQMSA-N 440.536 4.780 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2ccccc2)nc1 587887636 WIAZYEMINXVGQH-UHFFFAOYSA-N 425.315 4.678 30 1 IJEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4c(F)cccc4[nH]3)CC1)CC2 1857610209 BBDMXTWOSHZMDJ-LBZQVFOQSA-N 444.554 4.916 30 1 IJEF CC(C)CC=C[C@H](C)[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 2356605411 GFCYJQXBFCGJSP-ZTMKUFMFSA-N 432.645 4.677 30 1 IJEF CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1cccc(OC2CCCC2)c1 43450380 HQICHEFECSWXCX-FQEVSTJZSA-N 427.478 4.635 30 1 IJEF CN1CCN(c2ccnc3ccc(NC(=O)Nc4cccc5c(C#N)cccc45)cc23)CC1 45193233 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COc1ccc(N2C(C(=O)c3ccccc3)=C(O)C(=O)[C@@H]2c2ccc(F)cc2)c(OC)c1 1857652978 IDUOPKZWCQRADN-NRFANRHFSA-N 433.435 4.626 30 1 IJEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)C1=CCC[C@@H](O)C1=O)OC 2356386473 KEMQTMQXSBOLLF-IFMALSPDSA-N 440.024 4.978 30 1 IJEF CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)NCCC#N)cc1 4041830 WMLPLKURFICRRS-AHWVRZQESA-N 438.531 4.541 30 1 IJEF C=CCNC(=O)c1cccc(Oc2ccc(NC(=S)NC(=O)c3ccccc3)cc2)c1 40873471 FCNYIHDLSFYYMI-UHFFFAOYSA-N 431.517 4.522 30 1 IJEF Cc1ccc(O)cc1CC[C@@H]1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@]23O[C@@H]2C[C@H](C)CN13 95558796 ZSZIYSIYMPMVLO-YABRITBBSA-N 425.613 4.502 30 1 IJEF C#CCN(Cc1nc2cc(Cl)ncc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190961 QMBHHNMTUOJSCL-UHFFFAOYSA-N 442.906 4.996 30 1 IJEF COc1ccc([C@@]2(c3ccccc3C#N)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962769618 SPNYKLIFSYVNDN-LADGPHEKSA-N 436.433 4.504 30 1 IJEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=NO)[C@]2(C)[C@@H]([C@H](C)OC(C)=O)CC[C@@H]32)C1 1857626352 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Cc1c(O)ccc2c1[C@]1(CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@H]5[C@@H]4CC[C@@]31C)N[C@H](C(=O)O)C2 963468690 IOXPBYVXTQLSCL-OHMNHVDSSA-N 449.591 4.637 30 1 IJEF COC(=O)c1c(C#Cc2cc(Cl)ccc2OC)cc(Cl)c(N)c1Br 587901001 XZYHQPNLWCCLLC-UHFFFAOYSA-N 429.097 4.533 30 1 IJEF COc1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772638084 RTPRAIIYHYRDDS-OAQYLSRUSA-N 441.409 4.816 30 1 IJEF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@H]2CC[C@@H]3O[C@@]3(C)[C@@]12C 2356674037 ZYYZPLNIGCEJBE-JEFYEJJLSA-N 428.525 4.746 30 1 IJEF NC(N)=NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)ccc1-c1ccc2ccccc2c1 29040059 DFAPMUZHZODMDQ-UHFFFAOYSA-N 436.437 4.794 30 1 IJEF C[C@H]1C(=O)N(CCCCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1 38148514 HOPXHIBFQDUWSS-NRZQDARISA-N 439.947 4.639 30 1 IJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 103993927 NRWDUODTJPEVGR-NSQBHFMMSA-N 447.487 4.799 30 1 IJEF C=CCNc1nc(N)c([C@@]2(c3ccc(C)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587534657 DOBXOWXMNSFEDS-SANMLTNESA-N 445.588 5.419 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OC[C@@H]2CCCCO2)c1 587882237 QKVUKQCJNNRPBB-NRFANRHFSA-N 432.347 4.652 30 1 IJEF C[C@@H]1CCC(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@]46CC[C@]3(C)[C@@H]12 2356588140 JTYFNPPXDSFFCZ-KXSCXWERSA-N 426.597 4.693 30 1 IJEF C/C(=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccnc1)C(=O)O 13557797 ZHWJNOXYARXBIJ-MRAZWZEMSA-N 427.460 4.775 30 1 IJEF COc1ccc([C@@H](C)NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 95582889 GZWODPLSQNZXFQ-WIYYLYMNSA-N 443.551 4.503 30 1 IJEF C#CCOc1c(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587541181 DNHINXQVGPGPHN-OFNKIYASSA-N 436.847 4.769 30 1 IJEF O=C[C@@H](Oc1ccc(Cl)cc1)[C@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962955860 LRUXNUKGVKMGAW-UYAOXDASSA-N 439.861 4.698 30 1 IJEF C=CCNC1=N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1Cc1ccccc1C(F)(F)F 199429480 JEWOXNSFWIFQHF-NRFANRHFSA-N 443.469 4.841 30 3 IJEF COc1cc(C(=O)OC2=C(CC=C(C)C)C(=O)c3ccccc3C2=O)cc(OC)c1OC 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C[C@H](c1ccc2ccccc2c1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13472972 HJQAHFSQODKSPR-OAEOJWKDSA-N 446.572 4.783 30 1 IJEF CC(C)(Cc1ccc2ccccc2c1)NC[C@H](O)[C@H]1CCCN1Cc1ccccc1C#N 28564713 IFLUFFSBJVKYGR-SXOMAYOGSA-N 427.592 4.648 30 1 IJEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccco2)[C@@]13C(=O)O 169372973 PESZDBFYYZZLPN-QYFULWNOSA-N 440.536 4.751 30 1 IJEF CCCCCCCCCCC[C@@H]1C(=O)C(=O)C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587404591 GBFAWRAAGLKFGR-DWXRJYCRSA-N 441.568 4.929 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(Br)c1O 587878010 XOXPIUPEMNMRBX-UHFFFAOYSA-N 447.543 4.825 30 1 IJEF CCCCOCCOc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879484 QQLBHSZJIOZXTP-UHFFFAOYSA-N 434.363 4.899 30 1 IJEF N#CN=C(Nc1ccccc1)Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1 1857561800 ODXHHHKQTKZZSO-IBGZPJMESA-N 436.523 4.703 30 1 IJEF O/N=C(/c1ccc(OCCCCCCCC/C(=N\O)N2CCCC2)cc1)N1CCCC1 1857614251 MEKCXOHTXAGCKT-MRAZZECGSA-N 430.593 4.911 30 1 IJEF CC(C)CC=C[C@H](C)[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 2356605408 GFCYJQXBFCGJSP-GLTBLYTASA-N 432.645 4.677 30 1 IJEF C=C[C@H]1C[N+]2(CC(=O)c3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 28823475 LUTQRSGQMUCMGK-XORXTTGCSA-N 443.567 4.571 30 1 IJEF CCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cc(OC)c(OC)c(OC)c2)N1 43569722 AAUSDWBDAWOYDM-MBSDFSHPSA-N 438.634 4.673 30 1 IJEF COCCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccc(C#N)cc2)n1 82158851 HGSQIZHPNWREJL-UHFFFAOYSA-N 443.551 4.514 30 1 IJEF CCn1c(-c2ccc(NS(=O)(=O)C(C)C)cc2)c(C#N)c2ccc(OC(F)F)cc21 96908666 GEOUOFNUERJWKK-UHFFFAOYSA-N 433.480 4.951 30 1 IJEF CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1N 587877398 IKZDFCWAXLQZAQ-UHFFFAOYSA-N 440.168 4.611 30 1 IJEF Cc1c(F)cccc1[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962703782 MVBGICJMBOQCMU-DOTOQJQBSA-N 439.302 4.697 30 1 IJEF CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 2356690000 IMWVEUCCUSPCTH-XJBXYDCHSA-N 430.629 4.862 30 1 IJEF N#Cc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2F)cc1 3959845 MTCWKLMXBNAKHF-UXBLZVDNSA-N 441.418 4.785 30 1 IJEF N#Cc1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1 586956463 KYWXODVQYMOWCB-UHFFFAOYSA-N 434.908 4.506 30 1 IJEF C#CCOc1c(CC=C)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587796698 UNRBPGJPZXISTF-PEBXRYMYSA-N 444.344 4.961 30 1 IJEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587892410 GXIVBQCBZSQHBR-UHFFFAOYSA-N 444.236 4.509 30 1 IJEF C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C 22937378 LBLDMHBSVIVJPM-LZCXECNNSA-N 435.612 4.544 30 1 IJEF CN(C)c1ccc(-c2nnc(Sc3ccc(C#N)c([N+](=O)[O-])c3)n2Cc2ccco2)cc1 45334953 ODDVCKZJFADJKJ-UHFFFAOYSA-N 446.492 4.583 30 1 IJEF CC(C)CCC#C[C@@H](O)[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 253637757 KBPRQNVYXNBBKV-IPUDKIDISA-N 426.597 4.712 30 1 IJEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Sc1c(F)c(F)c(F)c(F)c1F 473094074 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CC(C)=CC(=O)C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C 255196414 AQJVHPMXPMCGLF-GUKQNFHTSA-N 430.629 4.574 30 1 IJEF N#Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587875299 QXBLZTHUSRNWJJ-UHFFFAOYSA-N 436.136 4.532 30 1 IJEF COC(=O)c1cc(C=O)n2c([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cccc12 963195694 VCRBCTSZAGLTKU-SVBPBHIXSA-N 449.510 4.751 30 1 IJEF N#Cc1cccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)CCCc3ccccc3)on2)c1 61903972 YDQGQGCTYFAMBH-QHCPKHFHSA-N 442.519 4.875 30 3 IJEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1C(=O)Nc1ccccc1)c1ccc(C#N)cc1 3819689 QPSAUOPJRGVDPC-SANMLTNESA-N 447.498 4.722 30 1 IJEF C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)CC)CC[C@@H]1C 72110819 CVLZBOJHINAXHY-AUWADMPFSA-N 432.601 4.628 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1ccc(C)o1 104111613 RZJSZWJGUPWIQT-MNDVRACMSA-N 441.524 4.917 30 1 IJEF N#Cc1cc(Br)c2[nH]c(-c3cccc(CNc4ncccc4C#N)c3)nc2c1 587229673 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C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(OCC)[C@H]1C5 29340120 DGQGMYGYVZPSDF-CSZVXOJQSA-N 442.559 4.567 30 1 IJEF CCCCCCCCCOCCC/C=C1\C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O 49762494 VWNNTFMAYRNRIC-FTAOIEMSSA-N 426.594 4.728 30 1 IJEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)CC2 100887957 JGLGOAQPUQITLD-DQMBHMMVSA-N 426.564 4.777 30 1 IJEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@]12O[C@@H]2[C@@H]4O 118936949 KAQBBVJKPGNKRN-DPXRPCNGSA-N 444.656 4.868 30 1 IJEF endogenous,in-man CC[C@@H](C)n1ncc(I)c1-c1nc2c(Cl)cc(C#N)cc2[nH]1 587181015 LJHZBEJZQJUZTJ-MRVPVSSYSA-N 425.661 4.527 30 1 IJEF CC(=O)c1c(C)[nH]c([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C 587344437 GSYVVODIYAEKGH-RCZVLFRGSA-N 432.451 4.847 30 1 IJEF CCOC(=O)c1cc(C)cc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878206 RIMDQNWRMOQJNE-UHFFFAOYSA-N 438.738 4.842 30 1 IJEF CC1(C)CC(=O)/C(=C/c2c[nH]c3ccccc23)[C@@]2(C1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962890126 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4.868 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC[C@](C)(O)CO)C[C@@H](O)C[C@@H]1O 100967743 LUMQIGNPUDCMLN-SEZLTJOTSA-N 432.645 4.677 30 1 IJEF CN(C)[C@H]1CC[C@H](N=c2c(C#N)c[nH]c3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 473210104 BUSBLFFHUYTWKO-IYARVYRRSA-N 438.934 4.978 30 1 IJEF C[C@@]1(c2cc3c(o2)C(=O)C(Br)=CC3=O)CC(=O)c2ccc3c(c2O1)CCCC3 587498135 NWAPNXPMOJFQKF-QFIPXVFZSA-N 441.277 4.697 30 1 IJEF Cc1ccc2c(=Nc3cccc(C(F)(F)F)c3)[nH]oc2c1C#Cc1cnc2cccnn12 1857792378 GDBAAUWGHRTFSE-UHFFFAOYSA-N 433.393 4.763 30 1 IJEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O)C[C@@H](O)C[C@H]1O 2356343368 NHRGJVVEKNHIIE-KEGRZBFUSA-N 432.645 4.676 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)C[C@H](O)C(=O)C(C)(C)O 2356374992 LYVJVKJTSXESPC-AOIZEKHASA-N 430.629 4.884 30 1 IJEF CCc1cc([C@](C#CC2CC2)(OCc2cc(OC)cc(OC)c2)C(F)(F)F)c(=O)[nH]c1C 26838900 OJWOUYDSORQFOY-QHCPKHFHSA-N 449.469 4.651 30 1 IJEF 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30 1 IJEF Cc1sc(N)nc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587897639 NGHYTZHSHGGAHO-UHFFFAOYSA-N 430.360 4.718 30 1 IJEF C=CCCCCCCCCCCCC[C@]1(O)C=C[C@H]2N(CCCCNC(=N)N)CCCN21 2356822312 FUESHOQABYQNRA-AHWVRZQESA-N 447.712 4.709 30 1 IJEF CC[C@H](/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1 29462044 LNKMOOPORUFFTH-FQEVSTJZSA-N 433.643 4.882 30 1 IJEF C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3O)oc12 33833087 AKHPAIVSJWSTFS-AWEZNQCLSA-N 440.492 4.568 30 1 IJEF biogenic,in-vitro COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(C)s1 104112383 HIUNURXSHRUQOA-PDJOWERCSA-N 443.565 4.996 30 1 IJEF Nc1cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2cn1 586979051 PHIYBPZJWAPXJD-UHFFFAOYSA-N 441.720 5.069 30 1 IJEF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cccc([C@@H](C)C#N)c4)[nH]c3c2)cc1 587187268 FQCBNXDHYGACEW-HNNXBMFYSA-N 432.505 4.666 30 1 IJEF COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1C(F)(F)F 962708519 ZIDXNOYVBFMZLX-GDBMZVCRSA-N 437.311 4.560 30 1 IJEF Cc1ccc(OC(F)(F)F)cc1[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962718945 YZJPHSAZBKSHFB-HOTGVXAUSA-N 437.311 4.740 30 1 IJEF N#CN/C(=N/C1CCCCC1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1 13796574 QGTKGOGDYIAADK-YDZHTSKRSA-N 431.540 4.939 30 1 IJEF CCCCCCCCCC(=O)N(C)CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1 34717648 NDFNNAKZGHJJMW-HXUWFJFHSA-N 434.602 4.559 30 1 IJEF C=CCN1C[C@@H]2[C@@H](c3ccccc3)CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1 29123503 NHSCFHJJYJIBGA-OYUWMTPXSA-N 431.624 4.787 30 1 IJEF CC(C)(Oc1ccccc1C#N)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242431 CZDKCNXUHKTAES-DSYICPLMSA-N 436.508 4.652 30 1 IJEF C#CCN(C)Cc1cc2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2n1C 73197575 ZOKJNFBIMVLFEW-UHFFFAOYSA-N 443.635 4.967 30 1 IJEF C=C1CC[C@@H]2[C@](C)(COC(=O)c3cccs3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O 169346704 HNTARIPJABKTBQ-WOXWTLOHSA-N 442.577 4.694 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C(=N/N)c2ccccc2)(c2ccccc2)N1 587748253 VYDLYRTWZDIZAL-NAYPEAEKSA-N 438.344 4.729 30 1 IJEF CC1=C2C(=CO[C@H](C)[C@@H]2C)C(O)=C(C(C)C2=C(O)C3=CO[C@H](C)[C@H](C)C3=C(C)C2=O)C1=O 2356383428 MVJMGPQOEJNXCO-DPDCMNJDSA-N 438.520 4.923 30 1 IJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C2=NO[C@@H]4CCCC[C@@H]24)[C@]13C(=O)O 169359571 REZIHIZGGBNRQM-VXQAKNKISA-N 425.569 4.856 30 1 IJEF Ic1ccc(-c2csc(N/N=C/c3ccc4c(c3)OCO4)n2)cc1 84654609 YXAGKLCZTDEDDY-UFWORHAWSA-N 449.273 4.589 30 1 IJEF COc1ncccc1[C@@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2cccs2)nc1 96176481 SWSFEWIHQQAGBE-LJQANCHMSA-N 449.532 4.729 30 1 IJEF COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2cscn2)cc1 96176767 PSVBCOIQUWYBGK-NRFANRHFSA-N 434.517 4.944 30 1 IJEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)Cc4ccc(Br)cc4)[C@@H]3C[C@H]12 103223763 WLEWTPXNBXEKPB-VVIZLYFNSA-N 447.369 4.847 30 1 IJEF N#Cc1ccc(N2CCN(CC[C@H](NC(=O)C3CCCCC3)c3ccccc3)CC2)cc1 299859827 YTBHPCQNWRHYOM-SANMLTNESA-N 430.596 4.508 30 1 IJEF COc1cc2c3c(c1)O[C@H](c1cn(C(=O)OC(C)(C)C)c4ccc(C#N)cc14)[C@@H](C2)C3=O 587432658 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N#Cc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4Cc3cc(-c4ccccc4)on3)cc2)c1 100106057 QGIPKGDFANHPBP-YXMKGMTQSA-N 432.527 4.820 30 1 IJEF Cn1c(C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(C#N)cc4C3)CC2)cc2ccccc21 473129036 DYTTXOUBUJAEAG-WBANQOEISA-N 440.591 4.787 30 1 IJEF COc1cc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(OC)c1 1772650976 RAPCUWSSTHVHJC-VAWYXSNFSA-N 441.487 4.856 30 1 IJEF C=C(CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO 2356434960 KZKDLDINCJUKQF-KAAPHYMZSA-N 448.688 4.549 30 1 IJEF CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CC[C@H](O)[C@]4(C)CO)[C@@]3(C)CC[C@]12C 2356689550 NBZHVWXCQLFQNW-BJFZTOOJSA-N 430.629 4.719 30 1 IJEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(F)cccc2Cl)c2cccc(OC)c12 102146143 CMRGHEJSBUSEBX-GRSHGNNSSA-N 431.847 4.678 30 1 IJEF C=C(C(=O)CCCC)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3 205814872 AFBSFKFKTTVWPG-UHFFFAOYSA-N 444.507 4.889 30 1 IJEF COc1ccc2[nH]cc([C@]3(CC#N)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2c1 587802865 OANRMXGAMNZQCM-LAJNKCICSA-N 428.305 4.770 30 1 IJEF O=c1oc2ccccc2cc1-c1csc(N/N=C/c2cc([N+](=O)[O-])ccc2Cl)n1 1857600417 QGCUYJPZACEWCI-ZVBGSRNCSA-N 426.841 4.924 30 1 IJEF COc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587340296 UTZPIZHOONCOIS-ILBGXUMGSA-N 433.435 4.717 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1Cl)OC(F)(F)O2 587891817 GLCOBGBAUSSMED-UHFFFAOYSA-N 432.637 4.679 30 1 IJEF 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](CC(C)C)NC1=O 2356719544 AYJMWTNWNSZQBH-GSMXNCKUSA-N 443.584 4.578 30 1 IJEF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C=O)CC[C@H]1C 2356827890 IQJAFKZSGBEOOJ-CZOQGKOKSA-N 437.632 4.977 30 1 IJEF Cc1cc(C)n(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c(=O)c1C#N 21920270 OHXARSFYJDOBKO-RWPZCVJISA-N 433.471 4.818 30 1 IJEF C=CCO[C@@H](CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1 40898618 HCNUBLOPMOSFBZ-INIZCTEOSA-N 432.351 4.608 30 1 IJEF N#C/N=C1\N(CCCCCCCOc2ccc(Cl)cc2)C(=O)CCN1c1ccncc1 100013758 CXLNUWOKQXZWNO-VYIQYICTSA-N 439.947 4.640 30 1 IJEF C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 255244136 NFHHCMZNOCPXHX-GENVUCNQSA-N 446.628 4.747 30 1 IJEF C[C@]12C=CC(=O)C=C1NC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)CC[C@H]12 473244511 MSFRWPLRCGZNMZ-ZZIGLEFLSA-N 448.651 4.762 30 1 IJEF COc1ccc(-c2cc(OCCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cn1 1857548818 CSTSAJZAKVPVRV-UHFFFAOYSA-N 438.528 4.624 30 1 IJEF CCCCCCCCN1C=N[C@H]2C(=O)NC(Cc3ccc(OCc4ccccc4)cc3)=N[C@@H]21 1857559013 UVHFXXQRRGRGBJ-CLJLJLNGSA-N 446.595 4.736 30 1 IJEF COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCc4ccc(C#N)cc4)c3)coc2c1 1857765829 FKPDPKCAEVVAMM-UHFFFAOYSA-N 443.455 4.936 30 1 IJEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2CO)c1 28347465 GZLGCYSBOHBCCK-HHHXNRCGSA-N 434.499 4.629 30 1 IJEF O=C(Nc1c(F)cccc1F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68574681 GIXFZHOJCNLJPY-MRVPVSSYSA-N 441.143 4.938 30 1 IJEF biogenic C=C1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 257561716 VCEIEQKXIVAQBX-UMDWMCTFSA-N 430.629 4.685 30 1 IJEF endogenous,in-man Cc1ccc([C@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2ccco2)o1 100447232 BMFURDNCMBCAMD-VZCCSQPZSA-N 442.265 4.565 30 3 IJEF CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 72112534 SHEVHDAEQQGJSN-AREMUKBSSA-N 447.559 4.970 30 1 IJEF COc1ccc(/N=C(\O)[C@@H](C)N2Cc3ccc(-c4cccc(F)c4)nc3C2=O)cc1OC 82083832 PJCORTBQUOTONC-CQSZACIVSA-N 435.455 4.537 30 1 IJEF Cc1cnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)nc1 95583807 IAXSGEMBBOLMCJ-UHFFFAOYSA-N 442.500 4.917 30 1 IJEF CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@@H]2[C@H]4O 119256528 KAQBBVJKPGNKRN-HDCZBCOASA-N 444.656 4.868 30 1 IJEF in-man CCCCCCCC/C=C\CCCCCCCCOC[C@@H]1[C@@H](O)[C@@H](O)CN1C(C)=O 144945082 CQAHYGOXELTTHD-UPPLUCKESA-N 425.654 4.993 30 1 IJEF 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N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2 101263018 FGNNTMOHGQLEJO-SKOOCABISA-N 445.582 4.876 30 1 IJEF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cc2N1 587127247 UQXGODOULBIARR-KSBSHMNSSA-N 440.298 4.783 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cnc1Cl 587881152 HLXQORLOPOKSFD-UHFFFAOYSA-N 432.532 4.515 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(F)c1[C@H](O)C1CCCCC1 587895435 GIVJRJWUPZNVII-HSZRJFAPSA-N 449.353 4.852 30 1 IJEF C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@@]5(C)C4=CC(=O)[C@@]3(C)[C@H]1[C@@H]2C 618005856 YLZUMNXGXFXZNQ-DFEIESBVSA-N 428.613 4.893 30 1 IJEF N#Cc1ccncc1NC(=O)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1 653821019 JYZMCRJMGYINOA-UHFFFAOYSA-N 447.926 4.749 30 1 IJEF NC(N)=NC(=O)Cn1c(-c2ccc(F)cc2)ccc1-c1ccc(Oc2ccccc2)cc1 29039954 HMLZJVXASTZJHZ-UHFFFAOYSA-N 428.467 4.554 30 1 IJEF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255287317 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C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccc(C#N)cc3)n2)C1 82159449 DWNSBAPFOBCCBJ-RTBURBONSA-N 431.584 4.902 30 1 IJEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Sc1c(F)c(F)c(F)c(F)c1F 473094071 VROFYOXPUCWSNZ-IBGZPJMESA-N 426.362 4.828 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(O)c(Br)c1 587877290 CIRBICYXVBGERA-UHFFFAOYSA-N 447.543 4.825 30 1 IJEF N#Cc1ccc(NC(=O)N[C@H]2CC[C@H](Oc3ccc(C(F)(F)F)cc3)CC2)cc1C#N 1772622738 UMOAUOYJELIXPQ-IRJFHVNHSA-N 428.414 4.960 30 1 IJEF C=C(C)[C@@H]1CC[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@H]2[C@]1(C)CCC(=O)O)C(=O)OC4 2356333785 VVUHSOKZRNWEQD-PCYHDRSOSA-N 428.525 4.841 30 1 IJEF C=C(CC[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@@]21C)C(C)C 2356392648 KUOJYQNHTYROAZ-DYGIQUBDSA-N 444.656 4.675 30 1 IJEF COc1ccc(/N=C(\O)Cn2c(-c3ccc(C)cc3)nc3ccccc3c2=O)c(OC)c1 34138362 AYASWXFDRSGSSK-UHFFFAOYSA-N 429.476 4.677 30 1 IJEF COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/Cc2ccc(F)cc2)cc1 101639066 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2356445774 ODDWMTINKZQETM-IVRYKIHNSA-N 449.639 4.572 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[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 2356745792 XQXLKJKVUPEFQO-JEMKKXPGSA-N 446.672 4.923 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)[C@@]2(C)CO2)C[C@@H](O)C[C@@H]1O 29547997 FMKUQGFLXWBDRU-MKUSHMBISA-N 430.629 4.694 30 1 IJEF C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3ccc(C#N)cc3)c2c1 35079430 XWQKSJSOBQAYST-ZDUSSCGKSA-N 438.892 4.745 30 1 IJEF C[C@]1(c2ccc(C#N)cc2OCC2CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572147 OCMSSCSOPKBTGB-JYFHCDHNSA-N 427.456 4.930 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1[nH]nc2ccc(C(F)(F)F)cc12 587891731 MRPJDEBPBZWTAS-UHFFFAOYSA-N 426.225 4.599 30 1 IJEF COC(=O)c1cc(C=O)n2c([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cccc12 963195693 VCRBCTSZAGLTKU-RRPNLBNLSA-N 449.510 4.751 30 1 IJEF Cc1c([C@@H](C#N)c2cccc3ccccc23)nc(SCC(=O)c2ccccc2)[nH]c1=O 40767280 CSEQGKDAFGEBHP-NRFANRHFSA-N 425.513 4.862 30 1 IJEF CC(=O)O[C@@H]1C[C@]2(C)C[C@](O)([C@@H]3CC(=O)C(C)=C[C@@H]3O)CC[C@@H]2[C@]2(C)CCCC(C)(C)[C@H]12 85899490 DSZZAWMJNZOMHU-SPBJVBRBSA-N 446.628 4.588 30 1 IJEF biogenic C[C@]12CC[C@@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1Cc1cnn(-c3ccc(F)cc3)c1N2 169300398 XSSVTVCWOLXSMA-JCYLMZJRSA-N 435.543 4.681 30 1 IJEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]2(O)/C=C/I 253633863 KIUMLVBHJJIUCE-GHHGEOSUSA-N 426.338 4.808 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2cccc(Br)c2)N1 587681219 QZVMEDHYNMDUHZ-RUHJCQMXSA-N 441.138 4.909 30 1 IJEF CCC(CC)[C@]1(CC#N)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963448353 OJVDHYLEYGDVIM-BKMJKUGQSA-N 429.520 4.865 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)C(C)=CCC[C@@]1(C)O[C@@H]21 1857627639 WZBUAPITNNWISM-ZLGIVVLRSA-N 436.426 4.616 30 1 IJEF CC=C(C)C(=O)O[C@H](C[C@]12[C@@H](O)O[C@H](C[C@H]1C)[C@]1(C)[C@@H]2CC[C@H]2O[C@@]21C)c1ccoc1 2356753360 RKAHMZRIDIUDEY-MMNMUFBQSA-N 430.541 4.537 30 1 IJEF CC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@H]1c1ccc(Br)cc1 199728393 XLCYWEIBAFKUKP-IBGZPJMESA-N 433.346 4.883 30 3 IJEF N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c4ncccc34)c2=O)c1 103265934 CVAURPNMBSXXSS-UHFFFAOYSA-N 445.788 4.504 30 1 IJEF C[C@@]1(c2ccc(OC(F)(F)F)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697140 FGXTVFIUZUJFEF-RDJZCZTQSA-N 437.311 4.606 30 1 IJEF CCCCCCCCC[C@@H](O)C1=C[C@@H](OC(C)C)O[C@H](COC(=O)C(C)(C)C)[C@H]1O 43562132 TVIBKVHVNMSLJS-CZYKHXBRSA-N 428.610 4.515 30 1 IJEF N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCCC(F)(F)F)c2n1 64559195 UIOCKFRXFKTTHB-UHFFFAOYSA-N 429.233 4.959 30 1 IJEF CO[C@H](C[C@H](CCCCCNCCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 71296877 RQBZWNAQMGTMRV-NZQKXSOJSA-N 434.527 4.557 30 1 IJEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4ccccc4Br)[C@@H]3C[C@H]12 103202919 BUYZBVMIYIOLQK-CKCBDMBYSA-N 433.342 4.919 30 1 IJEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587087547 RJHVWBFYMYYFNY-UHFFFAOYSA-N 448.163 4.803 30 1 IJEF CC(C)(C)OC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1 587878575 KZDZAWDMHWNURF-UHFFFAOYSA-N 448.350 4.633 30 1 IJEF Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)cc1Cl 1857606781 IFRKEBKVBQOACR-HSZRJFAPSA-N 444.918 4.751 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)C(C)=CCC[C@@]1(C)O[C@H]21 1857757623 WZBUAPITNNWISM-NJCLPOECSA-N 436.426 4.616 30 1 IJEF CC(C)[C@H](C)CC[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 2356689650 ROLZEBKYDCJBRI-ZBZDQMLMSA-N 444.656 4.772 30 1 IJEF N#Cc1c(Cl)c(Cl)c2c(C(=O)c3ccccc3)c3n(c(=N)c2c1Cl)CCCN3 102826179 XGKQBFKEFANRAC-UHFFFAOYSA-N 431.710 4.999 30 1 IJEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(Nc2ccccc2)CC1 220971667 RYETZJKNDURPJI-UHFFFAOYSA-N 432.503 4.528 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C2=C(OC[C@@H]2C)c2ccc3c(C)cccc3c21 587406740 DQJLTMAIPKIQFS-QZXCRCNTSA-N 425.484 4.860 30 1 IJEF COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(OC)c1OC 1772626519 HPBGEKUEBHSRSE-ACCUITESSA-N 441.487 4.856 30 1 IJEF CC(C)C[C@H](O)[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@]1(C)O 2356409555 LPQCXVDOCZNPBE-IANHTCPQSA-N 430.629 4.526 30 1 IJEF O=C(O)CCCCO/N=C(\c1ccccc1)[C@H](Cc1ccc(Cl)cc1)n1ccnc1 3922266 MVLFFWAWLSEFGL-QLZSYIJGSA-N 425.916 4.996 30 1 IJEF C=C(C)[C@@H]1Cc2c(O)c(-c3cc(=O)c4c(O)c5c(cc4o3)OC(C)(C)C=C5)cc(O)c2O1 13460528 KXXRGKKZNNZXRP-KRWDZBQOSA-N 434.444 4.641 30 1 IJEF biogenic CC(C)(Oc1ccccc1C#N)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27752562 CZDKCNXUHKTAES-XDWBNTDTSA-N 436.508 4.652 30 1 IJEF COC(=O)[C@H]1C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 38199169 SWCIDKFNZHVGSD-LEWJYISDSA-N 441.439 4.600 30 1 IJEF CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 71316766 PDQVXSLEVMUDAV-PCLIKHOPSA-N 428.448 4.932 30 1 IJEF CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1 95874450 JJXWNDWNGUIKBW-GMQQYTKMSA-N 445.607 4.541 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(F)cc1F 587893216 NSMXUAFHIGAHQX-UHFFFAOYSA-N 433.079 4.745 30 1 IJEF COc1cc(F)c(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893418 SAQKBGMEECPHHG-UHFFFAOYSA-N 445.115 4.614 30 1 IJEF Cc1c2c(n(CCc3ccc(Cl)cc3)c1C)N[C@H](c1ccccc1)[C@@H](C#N)S2(=O)=O 1653565 IFOAYRQIXAMJIB-NHCUHLMSSA-N 439.968 4.834 30 1 IJEF 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)O)C[C@@H](O)C[C@@H]1O 13509761 WFZKUWGUJVKMHC-DRLBFNKMSA-N 432.645 4.676 30 1 IJEF in-vivo C[C@@](C#N)(COc1ccc(Cl)cc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1 29044203 OWSFXMCYAKOQRU-QGZVFWFLSA-N 433.213 4.983 30 1 IJEF C=CCc1ccc(OC)c(O[C@@H](C)[C@@H](OC(C)=O)c2ccc(OC)c(OC)c2)c1OC 45351081 UUAVCSCWNKVAGM-OYHNWAKOSA-N 430.497 4.521 30 1 IJEF biogenic Cc1ccc(CCNc2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)cc1 82158838 CRIABKZSWGJBKS-UHFFFAOYSA-N 425.536 4.604 30 1 IJEF NC(=S)NN=C1[C@@H]2CCC[C@@H]1[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 169298314 MDOYNWIJNLRWJA-NCXUSEDFSA-N 433.408 4.985 30 1 IJEF CC(C)CNc1nc(C#CC(C)(C)C)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 199110514 MOFCEFOYLIOQQL-UHFFFAOYSA-N 429.568 4.754 30 1 IJEF N[C@H](c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)c1cccc(F)c1 587896375 RSHWXAAVZAKXEL-XMMPIXPASA-N 441.333 4.891 30 1 IJEF COC(=O)c1c(C)[nH]c2c1[C@]1(CCC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963197313 ZFPVZIDWGUGBNZ-HOFKKMOUSA-N 425.532 4.813 30 1 IJEF O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4c(Cl)cccc4Cl)ccc23)cc1 1857644847 YHCGPKKDFTVYDA-UHFFFAOYSA-N 441.274 4.908 30 1 IJEF COc1ccc(C2=C(O)NC(=O)C2=Nc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1 1911571717 RHYZROVMVONXSU-UHFFFAOYSA-N 447.878 4.730 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@H]3O 2356626220 PEFVSALFOVYKAA-WDILNNAUSA-N 444.656 4.772 30 1 IJEF COCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCOC 13812999 TUZMSVARIRHFNQ-UHFFFAOYSA-N 444.285 4.578 30 1 IJEF Clc1ccc(Nc2nc(NCc3ccccc3)nc(N/N=C/c3ccccn3)n2)cc1 45324435 OIGXFUQKECSIRB-CVKSISIWSA-N 430.903 4.722 30 1 IJEF CSc1nn(-c2ccccc2)c2ncnc(N/N=C/c3ccc([N+](=O)[O-])cc3Cl)c12 84739048 IMGMRNBWMYUGAS-AUEPDCJTSA-N 439.888 4.545 30 1 IJEF COCc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc2c(c1)cc(C)n2C 96176705 BSXUUMSXVQBDMS-QHCPKHFHSA-N 432.520 4.758 30 1 IJEF C[C@H]1CCCN(CC#CCn2nc(-c3ccccc3)n(-c3cccc4ccccc34)c2=O)C1 103171433 RYXLZHRKNFTDBS-QFIPXVFZSA-N 436.559 4.590 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257622248 XLHFBXMTUNORSV-WOWNXDEKSA-N 430.629 4.685 30 1 IJEF endogenous,in-man N#Cc1cc(Br)c2[nH]c([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)nc2c1 587167515 SVXQTIWCALPGGV-MRXNPFEDSA-N 428.265 4.705 30 1 IJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(C)(C)C=O)C(=O)c3ccccc32)N1 587832678 ZULGVOVRWXWHRR-NPMABZOXSA-N 442.328 4.714 30 1 IJEF C=CCn1c(CN2C3=Nc4ccccc4C(=O)NC3=Nc3ccccc32)nc2ccccc21 95559534 UZAYWCIBUBUIMD-UHFFFAOYSA-N 432.487 4.746 30 1 IJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)C#Cc2ccccc2)[C@]13C(=O)O 100937818 XVJREYIJBKDWBQ-JGHVCASRSA-N 430.544 4.532 30 1 IJEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@](C)(O)C[C@H](O)[C@@H](O)C(C)C)CC[C@@H]12 223940208 MRYORDBNMGSEIJ-YADRHZPBSA-N 432.645 4.676 30 1 IJEF in-vitro C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@@H](C=C(C)CO)C[C@@]23C)[C@H]1Cc1c(O)c(C)c(C)oc1=O 2356772816 JMBZAHZJKNMSBL-BNVFNJBESA-N 442.596 4.990 30 1 IJEF CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)NCCC#N)cc1 4041813 WMLPLKURFICRRS-RSXGOPAZSA-N 438.531 4.541 30 1 IJEF CCCCCCCCCCCCCC[S@@+](C)CC(P(=O)(O)O)P(=O)(O)O 34803940 DNFLWDBIBSLHAH-SANMLTNESA-O 433.508 4.617 30 1 IJEF C=C(C(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 257649854 YCYJLHFHRKUCQX-FZEBACTKSA-N 448.688 4.547 30 1 IJEF endogenous,in-man CCOc1ccc(/C=C\C(=O)c2c(CO)oc3cc(Br)cnc23)cc1OCC 587273982 RATPDMXEMRDLBS-ALCCZGGFSA-N 446.297 4.776 30 1 IJEF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1C(F)(F)F 962708521 ZIDXNOYVBFMZLX-GOEBONIOSA-N 437.311 4.560 30 1 IJEF CCCCCCCCCC=CC(=O)CCc1c(O)c(C=O)c2c(c1O)C(=O)O[C@H]2OC 2356326733 YRXWGGJQBXWLGR-XMMPIXPASA-N 432.513 4.924 30 1 IJEF COc1ncccc1[C@@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccoc2)cc1 96176477 CNECRWIIDYMLCR-HXUWFJFHSA-N 432.476 4.865 30 1 IJEF CO[C@@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN/C(=N\c1ccc(F)cc1)S2 96938463 VWDTUAGOBVYYGD-AVRDEDQJSA-N 429.517 4.773 30 1 IJEF COc1c(Br)cc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893716 ACNXZWXEQUIOEC-UHFFFAOYSA-N 445.115 4.614 30 1 IJEF CC(C)[C@@H]1CC[C@@H]([C@]2(O)CC[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)[C@@H](O)O1 2356307395 VUEPULOAVQLJOL-VFIGVUNOSA-N 430.629 4.875 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O 2356445592 HNYDOPFRXKGAFR-QHFHCVOASA-N 432.645 4.676 30 1 IJEF Nc1cc(C(F)(F)F)c(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893258 XTMPWMWTUJLXCU-UHFFFAOYSA-N 435.660 4.958 30 1 IJEF COc1ccc(/C=C/C(O)=C(\C)C(=O)/C=C(\O)c2ccc(OC)c(OC)c2)cc1OC 1911581748 AHNMIELMRFHECN-RWOOQQJTSA-N 426.465 4.734 30 1 IJEF C=C(C)[C@@H]1CC[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@H]2[C@]1(C)CCC(=O)OC)C(=O)OC4 2356324638 KWMGVLCRWUBGGX-CBJYTOFKSA-N 442.552 4.929 30 1 IJEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)C#Cc2ccccc2)[C@]13C(=O)O 27558805 XVJREYIJBKDWBQ-ZLOJHQGWSA-N 430.544 4.532 30 1 IJEF CCCCCCCCCCC[C@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1 85877678 BOANJIXVLGYHLA-VWLOTQADSA-N 438.745 4.809 30 1 IJEF biogenic CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@H](O)CCc2ccccc2)[C@]13C(=O)O 100775443 KQEAJNOTTYWIBP-AJBHIFKISA-N 436.592 4.905 30 1 IJEF Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1/C=N/c1ccc(O)c(C(=O)O)c1 169330013 ZONLTRUWNXQUFZ-QPJQQBGISA-N 440.670 4.589 30 1 IJEF N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1O[C@@H](CCC(=O)O)c1ccccc1 207480267 GWLDCADVQBCGRQ-NRFANRHFSA-N 431.444 4.851 30 1 IJEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cccc(C(F)(F)F)c2[nH]1 587086495 AXCWVHHZTCHGSC-UHFFFAOYSA-N 430.173 4.664 30 1 IJEF Cc1cc2c(cc1F)C1(NCC2)C(Br)=CC(=NCl)C=C1Br 962143833 JKYDFZWAWANFOV-UHFFFAOYSA-N 434.534 4.641 30 1 IJEF CC1(C)CC[C@@]2(c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc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endogenous,in-man C=CCOc1c(Br)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587411909 GFKMVANWXBYZGV-JLTOFOAXSA-N 431.282 4.520 30 1 IJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccc2OC(F)F)N1 587721260 WJGKCLRKVIBMLB-WLRWDXFRSA-N 425.248 4.881 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OC(F)(F)C(F)F 587892627 WHOOUZMUSDZNLT-UHFFFAOYSA-N 434.216 4.941 30 1 IJEF N#Cc1ccc(/C=C/c2nc3cccc(Cl)c3c(=O)n2-c2cccc(C(=O)O)c2)cc1 1857560980 OKUGWKKGSOUFEV-VAWYXSNFSA-N 427.847 4.779 30 1 IJEF C[C@H]([C@@H]1C[C@@](C)(C(C)(C)O)O1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 2356610555 PICAJQQOEBUQNI-YBWZAYFXSA-N 442.640 4.836 30 1 IJEF N#C[C@@]1(S(=O)(=O)c2ccccc2)CC=C(C(=O)OC(c2ccccc2)c2ccccc2)C1 230512475 IWPRYCVDXKUZTJ-AREMUKBSSA-N 443.524 4.776 30 3 IJEF C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O 38840805 PFTQIVMILQKDQN-FPTDNZKUSA-N 442.508 4.501 30 1 IJEF biogenic C=CCN(CC=C)c1nc(NCc2ccccc2OCC)nc(Oc2ccc(OC)cc2)n1 82066264 FITOJDPQVSNLOE-UHFFFAOYSA-N 447.539 4.862 30 1 IJEF C[C@H]1[C@@H](Nc2ncc(C(=O)N3CCCC3)c(-c3ccc(C#N)cc3)n2)C[C@H]2C[C@@H]1C2(C)C 82159518 SDORNCWBLWWTHG-MWRLGJARSA-N 429.568 4.734 30 1 IJEF NC(=S)N/N=C(/COc1ccc(Br)cc1)c1ccc(-c2ccccc2)cc1 473111854 BTHJRCKLXSZPTD-GFMRDNFCSA-N 440.366 4.732 30 1 IJEF CC1(C)OB(c2ccc([C@]3(C4CC4)c4ccc(F)cc4C[C@@H]4CCCN43)cc2)OC1(C)C 963112957 YCJBOBHSLKUEAD-WNCULLNHSA-N 433.376 4.799 30 1 IJEF 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)s1 20562019 BVUKQAJVBPBCPG-AOINJBJFSA-N 431.554 4.852 30 1 IJEF Cc1cc(C(=O)c2ccc(C#N)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O 29234143 DAHVGRPZAWSZNE-UHFFFAOYSA-N 435.823 4.617 30 1 IJEF CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2cccc([N+](=O)[O-])c2)CC1 53226467 PGXGSSMMBIPTPM-GEHQTFBCSA-N 446.617 4.839 30 1 IJEF C=CCN(C)c1nc(NCc2cccc(C(F)(F)F)c2)nc(Oc2ccc(OC)cc2)n1 82067276 FMXPJBOPDOFHBQ-UHFFFAOYSA-N 445.445 4.926 30 1 IJEF CCCCCCCCCCCCOC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC 100034941 CVTCBGUQBZQGEG-OAQYLSRUSA-O 440.582 4.779 30 1 IJEF CC[C@H](C)c1cc(C(=O)N(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(C)=O)n(C)n1 103280544 OIZMVUYOPOJCGY-KRWDZBQOSA-N 430.508 4.786 30 1 IJEF CCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 103294885 OISLHKIRQBAUBM-NRFANRHFSA-N 430.501 4.516 30 1 IJEF C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(F)cc2)nn1 1857757960 RHTVLXHPACVURQ-KCXKOMAXSA-N 431.511 4.841 30 1 IJEF CC(C)[C@@H](C)/C=C/[C@@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21CO 255221117 JJAAQDRSVMGWAH-VKJONOAPSA-N 444.656 4.677 30 1 IJEF CC1(C)C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(OCC#N)cc2O1 587571834 MQLKPOQKVLWKSQ-BKMJKUGQSA-N 443.455 4.713 30 1 IJEF Cc1oncc1C(=O)Nc1ccc(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 587245673 WYBIIEGYFSTREI-UHFFFAOYSA-N 425.370 4.593 30 1 IJEF CC(C)[C@H]1CC[C@H]([C@@]2(O)CC[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)[C@H](O)O1 40394315 VUEPULOAVQLJOL-XPWOJOHSSA-N 430.629 4.875 30 1 IJEF O=C1Nc2ccc3ncsc3c2[C@H]1/C=N/c1ccc(S(=O)(=O)Nc2ccccc2)cc1 169685159 KDKUNKCGYYDVFM-UXHMZNKVSA-N 448.529 4.535 30 1 IJEF COc1cc(/C=C/C(=O)c2c(OC)cc(O)c(CC=C(C)C)c2O)cc(OC)c1OC 299857556 FLYYWBBGFZLRPV-CSKARUKUSA-N 428.481 4.537 30 1 IJEF N#Cc1cc(Br)c2[nH]c(/C=C\c3cc4c(cc3Br)OCO4)nc2c1 586999016 RZNSYWAJHOMPDX-UPHRSURJSA-N 447.086 4.859 30 1 IJEF O=S(=O)(c1ccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1)C(F)(F)F 587135383 YSWFFXUSXQEQDE-DUXPYHPUSA-N 442.287 4.722 30 1 IJEF Cc1cc(C#Cc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)ccc1[N+](=O)[O-] 587261907 JTRLPUXSPKLSBC-UHFFFAOYSA-N 428.286 4.977 30 1 IJEF C[C@H](CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)CC(=O)O 587884824 QKHOUMYAQMOTQX-MRXNPFEDSA-N 432.347 4.747 30 1 IJEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(CO)[C@@]3(O)CC[C@]12C)C(C)C 2356381310 HZSADHSTTKALKQ-OYIFBGKMSA-N 446.672 4.613 30 1 IJEF CO[C@@H]1C[C@](C)(CC2=CC(C)(C)CCC2)C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1 2356795504 MCVWNQNHJWTLJN-JHAMFVRWSA-N 430.585 4.851 30 1 IJEF COC(=O)c1c2c(c3ccccc3c1O)O[C@H](C=C(C)C)C1=C2C(=O)c2ccccc2C1=O 14594113 JUJAEKDGBNVPIX-GOSISDBHSA-N 440.451 4.892 30 1 IJEF biogenic COc1ccc(-n2nc(C#C[C@H](C)N(O)C(=O)c3ccco3)cc2-c2ccc(C)cc2)cc1 28101569 BRNKPUSCUPBXLG-IBGZPJMESA-N 441.487 4.721 30 1 IJEF COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CNc3ccccc3)ccc21 42888162 MQOXVHSANORTIN-UHFFFAOYSA-N 439.519 4.809 30 1 IJEF O=C(NCCOC(=O)c1cc(F)cc(C(F)(F)F)c1)c1cc(F)cc(C(F)(F)F)c1 84741694 HULFGIIWPGSVFE-UHFFFAOYSA-N 441.274 4.589 30 1 IJEF C#CCn1cc(C(=O)O)c(=O)c2c3nc(-c4ccccc4)c(-c4ccccc4)nc3ccc21 169308509 XCRDKILUXHRAEE-UHFFFAOYSA-N 431.451 4.610 30 1 IJEF N#CC[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538482 AVVSUCZRFDCIKB-SIKLNZKXSA-N 436.261 4.925 30 1 IJEF N#Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c1 587874926 KDUWDABECVWZHO-UHFFFAOYSA-N 436.136 4.532 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCN(C(=O)OCC(C)C)CC2)cc1 587907507 MQROYHIGBPVGST-UHFFFAOYSA-N 426.944 4.663 30 1 IJEF C=CCn1c(S)nnc1[C@@H](C)Oc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587918885 MIBBSFIWRMUWLV-OAHLLOKOSA-N 425.941 4.955 30 1 IJEF CCCCCCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1 38155353 LEXPXIZYFRSZSD-HXUWFJFHSA-N 428.510 4.525 30 1 IJEF C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 45289847 OPRKPOIDUCMTHC-QJIOVAHFSA-N 447.391 4.980 30 1 IJEF C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccc(OC)cc3)ncc2Cl)c1 653792974 IRNBFQOHWGUHAP-CCVNUDIWSA-N 436.903 4.843 30 1 IJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2([C@@H](O)CCc2ccccc2)[C@]13C(=O)O 169302633 KQEAJNOTTYWIBP-FFGLEBOOSA-N 436.592 4.905 30 1 IJEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)cc1C(F)(F)F 587892753 MKQVSAGSYHHVIM-UHFFFAOYSA-N 435.660 4.958 30 1 IJEF O=Cc1csc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)n1 587897645 NIULIOGSUZAOSP-UHFFFAOYSA-N 429.328 4.640 30 1 IJEF CCC1=CC(=O)[C@H]([C@]2(CC)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)C(=O)O1 963818154 RNPBLFYMQMRRGR-IGKIAQTJSA-N 444.531 4.534 30 1 IJEF N#C[C@]1(S(=O)(=O)c2ccccc2)CC=C(C(=O)OC(c2ccccc2)c2ccccc2)C1 230512222 IWPRYCVDXKUZTJ-SANMLTNESA-N 443.524 4.776 30 3 IJEF N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc3c2OCO3)cc1 28389365 KUKOQVKXENRBFD-UHFFFAOYSA-N 448.482 4.787 30 1 IJEF Cc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccc(C#N)cc2)[nH]c1=O 28862917 AUMHWBPDWJZTPV-UHFFFAOYSA-N 444.343 4.823 30 1 IJEF CC(=O)N1c2ncncc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl 40878576 PDPJFIIVNBFWRY-IBGZPJMESA-N 431.323 4.946 30 1 IJEF O=c1oc2ccccc2cc1-c1csc(N/N=C\c2cc(Br)ccc2O)n1 72116245 RIYLKNXZAIUGFK-NKVSQWTQSA-N 442.294 4.831 30 1 IJEF O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2ccccc2-c2ccccc2)C1 95595153 OHSXMGUTKUWAOC-LNVYCVNDSA-N 427.548 4.741 30 1 IJEF CC1=NN(c2nc3ccc(Cl)cc3s2)C(=O)/C1=N/Nc1ccc(Br)cc1 103203429 JPUBYUQARGIZPC-PXLXIMEGSA-N 448.733 4.903 30 1 IJEF Cc1ccc(CC[C@@]2(c3cccc(C#N)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1C 962894120 HWNRQZFEPYYMEK-IGKIAQTJSA-N 428.507 4.790 30 1 IJEF C=C(C[C@H](O)[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356386911 ABAPYVVRZZEXPC-PQMGKZBRSA-N 446.672 4.611 30 1 IJEF CCCCCCCCCCCCCC(=O)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 71330008 GFBZJEBTDUFJTJ-LEWJYISDSA-N 434.577 4.543 30 1 IJEF CCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(OC(C)=O)C(=O)C=C[C@H]1OC(C)=O 95919096 HELIJCZATUDERA-VXNXHJTFSA-N 438.561 4.602 30 1 IJEF biogenic,in-vitro Cc1ccc(NC(=S)N/N=C2\C(=O)N(Cc3ccc(F)cc3)c3ccc(F)cc32)cc1 103206057 MJVSWWVPEHUGDA-MEFGMAGPSA-N 436.487 4.511 30 1 IJEF C=C1CC/C=C(\C)CC[C@@H]2C([C@@H](C/C=C(\C)C(=O)OC)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 145423641 ZNXIARVFOPZBNI-TUJNXDPHSA-N 446.540 4.540 30 1 IJEF CCCCOC1=C(OCCCC)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587790022 DQUCBDCLKJIZQI-ZSEKCTLFSA-N 440.353 4.745 30 1 IJEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CCN1CN(C)c2ncnc(N)c21 2356782273 DKTYOOHSBIGARJ-SVRAQHHESA-N 439.648 4.769 30 1 IJEF C=C(CC[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)C(C)C 2356788799 CMFURINKGNDZMC-SRCDZDDBSA-N 448.688 4.691 30 1 IJEF Cc1cc2c(c3c1C(=O)C(=Cc1ccco1)O3)CN(C[C@H]1CCCN3CCCC[C@@H]13)CO2 2356835586 KTDDRKXHYSUAPM-NQIIRXRSSA-N 434.536 4.621 30 1 IJEF CCCCCCCC1=Cc2ccc(F)cc2[C@H](C(C(=O)OC)C(=O)OC)N1C(=O)OC 8860404 UAEUOVJVLJIELM-HXUWFJFHSA-N 435.492 4.612 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H]4C[C@@H](CC(C)(C)O)CO4)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O 45364368 NFOYMSRCBLLQKN-ZMBZQWDFSA-N 444.656 4.940 30 1 IJEF CCCCCCCc1ccc(C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 100692460 ZAVSTDHOBGBUAC-UHFFFAOYSA-N 431.496 4.738 30 1 IJEF O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3ccc(Cl)cc3Cl)n1)CC2 113846001 VUYOYAHDFFNJMT-MRXNPFEDSA-N 429.307 4.539 30 1 IJEF CCCc1c(O)ccc2c1O[C@](C(=O)OCC)([C@H](C#N)c1ccc(Cl)cc1)CC2=O 587462033 MREHDUCLAWUJGI-JPYJTQIMSA-N 427.884 4.573 30 1 IJEF N/N=C(\c1ccccc1)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576025 MGXPEYCTLDRDMQ-PMXHVWLGSA-N 436.467 4.612 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2oc3ccccc3c(=O)c2c1 587884489 MOXINXVYIRDCLN-UHFFFAOYSA-N 436.294 4.963 30 1 IJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc2ccccc12 621440085 OUVREFXNZQXVDS-QRVIPAJUSA-N 433.504 4.856 30 1 IJEF O=C([C@H]1Cc2ccccc2[C@@](c2ccc(F)cc2Cl)(C(F)(F)F)N1)C(F)(F)F 962764998 LTWVEFJOKJPRRC-GDBMZVCRSA-N 425.731 4.931 30 1 IJEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3)cc2)cc1 28712218 PPVVWQOLUFYRCA-GIDUJCDVSA-N 438.480 4.745 30 1 IJEF O/N=C(/c1ccc(Oc2cccc3c2CCCC3)nc1)N1CCN(c2ccc(F)cc2)CC1 72101509 HXWBLHQMHSBMCA-WCTVFOPTSA-N 446.526 4.850 30 1 IJEF Nc1cccc(CN2C(=O)CN(/N=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)C2=O)c1 95579010 KEJBGMQASDJTCI-KIBLKLHPSA-N 443.290 4.634 30 1 IJEF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Cl)c(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C 95603573 BBBLKNKZNNFAET-GJZGRUSLSA-N 445.911 4.716 30 1 IJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C(=O)C#Cc2ccccc2)[C@]13C(=O)O 100937834 XVJREYIJBKDWBQ-FYQKEIMZSA-N 430.544 4.532 30 1 IJEF CC(=O)O[C@]1([C@@H]2OC(C(=O)CC(C)C)=C(C)[C@H]3CC[C@H](C)[C@H]32)Oc2cccc(C)c2C1=O 238734624 FUSPELHEBSYWMX-XAFCOPFISA-N 440.536 4.780 30 1 IJEF N#CC[C@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539065 HLIAEWFHNNBOCU-SIKLNZKXSA-N 436.261 4.925 30 1 IJEF COc1ccc(C2=Cc3ccc(F)cc3[C@H](CC(=O)CO)N2c2ccc(C#N)cc2)cc1 653798402 MAWTVMZPBJSUSS-SANMLTNESA-N 428.463 4.717 30 1 IJEF O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3ccccc3)cc2-c2ccc(F)c(F)c2)cc1 116563376 CWLLRSZGVIEFEZ-UHFFFAOYSA-N 447.441 4.676 30 1 IJEF N#C[C@H](c1cccc(C(F)(F)F)c1)[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962695050 CANFQEJCOSPWME-DJIMGWMZSA-N 446.322 4.811 30 1 IJEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](OC(C)=O)C(=C)[C@H]23)[C@@](C)(OC(=O)CCC)CCC1=O 2356417530 DJZHFDSQOGZEDW-QEJXHMMCSA-N 446.584 4.561 30 1 IJEF C[C@H]1CC[N+](C)(CC(=O)c2ccc(-c3ccc(C(=O)C[N+]4(C)CC[C@@H](C)C4)cc3)cc2)C1 27648571 NHIMKJGHMGZYFT-XICVLRSMSA-N 434.624 4.692 30 1 IJEF C[C@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 58480461 OPRKPOIDUCMTHC-FUSNZBBUSA-N 447.391 4.980 30 1 IJEF O=C[C@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324405 YTOTWEJDNAFIMI-IFMALSPDSA-N 441.252 4.747 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(N3CCCC3)cc2)N1 587765939 LFDRQORKXCFKSG-QRQCRPRQSA-N 428.349 4.880 30 1 IJEF CCCCOc1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878716 QRNLCHHYSBFTPL-UHFFFAOYSA-N 434.319 4.581 30 1 IJEF Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1NC(=O)OC(C)(C)C 587890050 MLNNBMLNRRDBSU-UHFFFAOYSA-N 448.350 4.754 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(OCC(F)(F)F)c1 587892167 AOTDTSKLPHSFGA-UHFFFAOYSA-N 430.253 4.839 30 1 IJEF O=C(O)CCCCO/N=C(\c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)n1ccnc1 11687336 MVLFFWAWLSEFGL-OETJPTMFSA-N 425.916 4.996 30 1 IJEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OCC)CC2)C3)c1 169708854 YTYDNLGBBFZDFG-YTZIBCIGSA-N 426.564 4.626 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2cccc(Br)c2)N1 587681218 QZVMEDHYNMDUHZ-RHXQLXPWSA-N 441.138 4.909 30 1 IJEF CCC(=O)C1=C(CC)O[C@@](c2ccc(OC)c(O)c2)(c2cc(OC)c(OC)c(OC)c2)C1 1772627379 KXNLGZNEYIVIMF-VWLOTQADSA-N 442.508 4.734 30 1 IJEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H]4O[C@]45C[C@@H](O)CC[C@]5(CO)[C@H]3CC[C@@]21C)C(C)C 1857655377 GGULIGMXXSRILG-QOUBHGGGSA-N 444.656 4.917 30 1 IJEF Cc1noc([C@H]2CC=CC[C@@H]2c2ccc(CNc3nccc(C)c3NC(=O)CC#N)cc2)n1 28356881 TVUZVAJBVCKDJL-RTWAWAEBSA-N 442.523 4.763 30 1 IJEF CC#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2C2CCCCC2)n[nH]1 49066477 JKWXVGOCMJQBHM-UHFFFAOYSA-N 435.553 4.892 30 1 IJEF C=C1CN(C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)[C@]1(C(=O)OC)c1ccccc1F 103277888 ACYIQGXGWMPDPU-JOCHJYFZSA-N 436.310 4.877 30 1 IJEF CC1(C)CC[C@]2(c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)[C@H](C=O)C1 963451718 WOLWVBQSEKAETB-SFBLDSMTSA-N 444.531 4.540 30 1 IJEF COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(N3CCN(c4ccccc4)CC3)cc1)C2 1772652937 IFPARRBNOVWNHQ-JWGURIENSA-N 440.543 4.853 30 1 IJEF C=CCN(CC=C)C(=O)c1ccc2oc3ccc(C(=O)N(CC=C)CC=C)cc3c(=O)c2c1 169315482 CZEYHGLWTIRLGE-UHFFFAOYSA-N 442.515 4.575 30 1 IJEF C#C[C@]1(c2ccc(Br)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587555199 FVUXGFUBUFPSMR-DENIHFKCSA-N 439.236 4.784 30 1 IJEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1COC1CCC1 587882999 RAOZWELJFISCHN-UHFFFAOYSA-N 432.347 4.782 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ccc(O)cc2)nc1 587887408 MFFKBHVAMQDFFX-UHFFFAOYSA-N 427.287 4.597 30 1 IJEF Cc1ccc([C@@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1C 962713280 UGUUCEQQKDCFMS-SJLPKXTDSA-N 435.339 4.866 30 1 IJEF COC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 6733340 OEUVRNOGDFBELT-GIJQJNRQSA-N 427.884 4.782 30 1 IJEF C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H](C[C@H]12)C3(C)C 40379830 IZZSSHPUMGSXRG-RECADABPSA-N 446.584 4.910 30 1 IJEF CC(C)C[C@H](NC(=O)O[C@@H](c1ccccc1)c1ccccc1C(F)(F)F)C(=O)NCC#N 82065224 IUWQSQULNPWYNK-PMACEKPBSA-N 447.457 4.575 30 1 IJEF N#CCCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1 95577865 NCGAWJMJSZBSLI-UHFFFAOYSA-N 428.540 4.584 30 1 IJEF O=C1NC(CCc2ccc(O)cc2)=C(C(=O)CCc2ccc(O)cc2)[C@@H](c2ccccc2)N1 96269908 HINLEBWRXRYJRP-AREMUKBSSA-N 442.515 4.541 30 1 IJEF 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2356628321 OWQHCRABNNQOPE-FWUWTONKSA-N 448.688 4.549 30 1 IJEF Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccnc2)cc1 104005991 WDEARBKXCOTMKC-NXLSWJSLSA-N 437.499 4.536 30 3 IJEF CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@@H]1CO 95878220 MTDUMNSNQNAKJZ-ZSQFBXSQSA-N 429.564 4.506 30 1 IJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)Oc3cc(OCC#N)ccc32)N1 587735690 XEDZHRCZXICTSR-XMHCIUCPSA-N 445.332 4.829 30 1 IJEF CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1-n1cccc1C=O 587881464 YJJPFJNFJATHKD-UHFFFAOYSA-N 439.342 4.869 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc2sc(S)nc12 587896130 OBFXXAZNAVFTFV-UHFFFAOYSA-N 425.337 4.741 30 1 IJEF CCCCCCCCCCCCC[C@@H]1CC(=O)NCCCNCCCCNCCCN1 14141377 BIJLNPCGAYTFAD-RUZDIDTESA-N 438.745 4.905 30 1 IJEF biogenic C[C@H](Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)CN(C)C)CC(C)(C)C 72120457 YBZFKSTWHPIENP-NCUBBLFSSA-N 428.621 4.758 30 1 IJEF CC[C@@H](C)Nc1nc(Oc2ccc(OC)cc2)nc(N(CCC#N)Cc2ccccc2)n1 82066550 XVXWOHSSVFWHAQ-GOSISDBHSA-N 432.528 4.803 30 1 IJEF CCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O 95560379 ZTCCOJFSLSTQBW-UHFFFAOYSA-O 440.560 4.819 30 1 IJEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)c2ccco2)[C@@]13C(=O)O 101334310 PESZDBFYYZZLPN-ZTQYBHIGSA-N 440.536 4.751 30 1 IJEF CCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 139751569 HYRGWRYSRJVQQM-JQIJEIRASA-N 440.547 4.777 30 1 IJEF Oc1c(Br)ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587089907 IMUAXWVXXDLCKW-UHFFFAOYSA-N 431.052 4.956 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cnc2c(c1)cc(C)n2S(=O)(=O)c1ccccc1 587918985 DORCUQIRYUMELZ-UHFFFAOYSA-N 436.920 4.644 30 1 IJEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]21C 2356543386 PDOBRXPSYHWYSM-VBQMQKFESA-N 430.629 4.574 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356609315 VCEIEQKXIVAQBX-QOXKDRGHSA-N 430.629 4.685 30 1 IJEF COc1cc(CCN[C@@H](C)Cc2cc(OC)ccc2C#Cc2ccccc2)cc(OC)c1 5763081 WPSYODSLCGCWDB-NRFANRHFSA-N 429.560 4.876 30 1 IJEF N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cccc(F)c2)c1 68197401 RNMHRQDNECENMT-UHFFFAOYSA-N 427.457 4.528 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 257497062 NTVAFGGHUHTGEK-DEMGVTRASA-N 428.613 4.893 30 1 IJEF endogenous,in-man CCC1=CC(=O)[C@H]([C@@]2(CC)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)C(=O)O1 963818155 RNPBLFYMQMRRGR-RPLLCQBOSA-N 444.531 4.534 30 1 IJEF C#CCN(Cc1ccc2cccc(O)c2n1)[C@H](C#N)CC1CCN(Cc2ccccc2)CC1 1772645793 MFWCFENQSTYMSU-SANMLTNESA-N 438.575 4.570 30 1 IJEF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCC#N 4214515 YJWUOQJTLIPUSE-MOPGFXCFSA-N 436.350 4.501 30 1 IJEF COc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587340303 UTZPIZHOONCOIS-ZCYQVOJMSA-N 433.435 4.717 30 1 IJEF C[C@]1([C@H](C#N)c2nc3ccccc3[nH]2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349659 VGXSGYWUPFKAJC-YBGOQADZSA-N 427.435 4.833 30 1 IJEF C[C@H]1C[C@@H](NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)CC[C@H]1C 68575689 VFLLUUUBAAVPHL-VEVYYDQMSA-N 439.265 4.962 30 1 IJEF biogenic N#CCCN(CCC#N)C(=O)c1cnc(NCC2CCCCC2)nc1-c1ccccc1F 82151240 ROLZPRQRHLQCGL-UHFFFAOYSA-N 434.519 4.544 30 1 IJEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)c(F)c1 1857569825 WPOJCUGUKQUDAG-AWEZNQCLSA-N 437.334 4.535 30 1 IJEF COc1ccc(OCCN2CCN(CCC[C@@](C#N)(c3ccccc3)C(C)C)CC2)cc1 22927334 RSOOGBMIZJEJRB-MHZLTWQESA-N 435.612 4.589 30 1 IJEF CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]21C 43010258 UYBJISPAOAQTKQ-CIMCPGRJSA-N 445.603 4.991 30 1 IJEF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1)CC2=O 587464151 JRMKAQGZZPSCQS-HTAPYJJXSA-N 446.425 4.866 30 1 IJEF C#CCOc1c(CC=C)cc([C@@H]2c3cccc(Br)c3CCN2C)cc1OC 963288497 CEYGNLFIKDJOCN-JOCHJYFZSA-N 426.354 4.776 30 1 IJEF CCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O 1772614011 UECDYBKDDWOBDO-CYBMUJFWSA-N 446.540 4.932 30 1 IJEF C=C(C(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 2356617331 YCYJLHFHRKUCQX-AVCFEMGUSA-N 448.688 4.547 30 1 IJEF C[C@H]1C=CC=CC=CC=CC=CC(=O)C2=C(O)C(=O)C[C@]2(C)C=CC=CC=CC(=O)NC1 2356725916 OEUMTMCKMRMTAV-IDISGSTGSA-N 431.532 4.562 30 1 IJEF O=c1oc2ccccc2c2c(=O)c3ccc(OC/C(=N/O)c4ccc(Cl)cc4)cc3oc12 6041796 JZRBAKFQJKBJKQ-ITYLOYPMSA-N 447.830 4.963 30 1 IJEF N#C[C@H](c1ccsc1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O 73334508 XNYSKUXJMIQJBB-GOSISDBHSA-N 436.334 4.924 30 1 IJEF C/C=C(/C)C(=O)OC1=C(C)[C@H](O)C/C(=C(/C)[C@H](CC=C(C)C)OC(=O)/C(C)=C\C)C1=O 219667663 REHFFKHCGCXUQM-ZLHRMPERSA-N 430.541 4.654 30 1 IJEF Cc1ccc(CC[C@@]2(c3ccc(C#N)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1C 963526850 OUEJPNYAQAGYJE-LSYYVWMOSA-N 440.543 4.664 30 1 IJEF CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC#N)cc1 13585241 JQFXPRPZRVAQMJ-UHFFFAOYSA-N 434.583 4.895 30 1 IJEF CO/C(O)=C(/C=N/c1ccc(Oc2ccc(F)cc2F)nc1)NC(=O)c1ccccc1 102368468 AETOXRUEEAPJQX-KCRGJLTBSA-N 425.391 4.658 30 1 IJEF COc1ccc([C@@]23Cc4cc(C#N)ccc4[C@H](O2)C2=C(CC4(CCCCC4)OC2=O)O3)cc1 102868613 CNLFSBKUOFGZFE-RPLLCQBOSA-N 443.499 4.968 30 1 IJEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4ccc(Br)cc4)[C@@H]3C[C@H]12 103202987 BRKULMSCILIWTH-ILWQLHPUSA-N 433.342 4.919 30 1 IJEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 230095569 QISGCNZPAGFKFT-RKZHYGFVSA-N 442.552 4.959 30 1 IJEF endogenous,in-man CCCc1c(O)ccc2c1O[C@](c1ccc(C#N)cc1)([C@H]1CC[C@H](C(=O)O)CC1)CC2=O 587469695 OQCDPGDGZPZHJS-MIRXNBLZSA-N 433.504 4.968 30 1 IJEF CC(C)(C)OC(=O)NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883884 CGFCVDRCHUGUAP-UHFFFAOYSA-N 447.362 4.729 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H]4C[C@@H](CC(C)(C)O)CO4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 45365692 CNMZHTWOXPFOND-RFNNFNIESA-N 430.629 4.694 30 1 IJEF O/N=C(/c1ccc(Oc2cc(Cl)ccc2Cl)nc1)N1CCN(C2CCCC2)CC1 72185363 JLDBWAVSDLFFBK-DAFNUICNSA-N 435.355 4.877 30 1 IJEF COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2O)cc1 84689234 LJHVHMVJYAPNBM-NTEUORMPSA-N 441.487 4.516 30 1 IJEF CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(Cc3ccc(C(F)(F)F)cc3)c2C)C1=O 95592349 DNMUNAVAHAXIHZ-YBFXNURJSA-N 432.442 4.522 30 1 IJEF C=CCN1C[C@@H]2CC[C@H](C1)N2[C@@H](c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1 117706190 JEULLQVXTDRYFU-WEWMWRJBSA-N 447.623 4.601 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(F)(F)OC(F)(F)O2 587892180 MEYADWNVJLTKAE-UHFFFAOYSA-N 448.199 4.712 30 1 IJEF O=C1C(O)=C([C@H](c2ccccc2F)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21 1772644657 YKWMCZRXOOZIGR-IBGZPJMESA-N 442.398 4.661 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1cccc(Cl)c1)=CCC[C@@]1(C)O[C@@H]21 1857553527 JKNWXWKHKAEWTP-NJUMRRETSA-N 428.912 4.652 30 1 IJEF C=C1[C@H]2CC[C@]3(O)[C@]4(C)CCC[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C(C)=CC 2356477515 YTLOZRSCDVGDQP-VDFSZGSOSA-N 430.585 4.731 30 1 IJEF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]1C=O 2356682239 HPGVQRPNSXRCOC-ILHBRFDESA-N 428.525 4.804 30 1 IJEF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C[C@@H]5O[C@@]54[C@H]3CC[C@@H]2C1 27625271 PYQLJWZNYPKLBI-JQKFLSNNSA-N 426.553 4.829 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](O)[C@@H]1O 38791741 JGIYYEHLYUOKSD-ZZTGEZCQSA-N 432.645 4.676 30 1 IJEF CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1 95874448 JJXWNDWNGUIKBW-OYUWMTPXSA-N 445.607 4.541 30 1 IJEF Cc1cccc(C)c1N(C)c1ccc(C(=O)N(C)CCCCCCC(=O)NO)c(F)c1 118362553 MPNNGZOMIOMBOW-UHFFFAOYSA-N 429.536 4.738 30 1 IJEF CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1cccc[n+]1[O-] 169695046 MISGVPYITHFBLI-HXUWFJFHSA-N 434.517 4.564 30 1 IJEF CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 253701576 XOWMGPADTDPJHZ-VZNNMGDNSA-N 428.594 4.708 30 1 IJEF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cccc([C@H](C)C#N)c4)[nH]c3c2)cc1 587187269 FQCBNXDHYGACEW-OAHLLOKOSA-N 432.505 4.666 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(OC(F)F)cc2)N1 587722711 ZKDHLCZUBVHOLN-NSPYISDASA-N 425.248 4.881 30 1 IJEF CCCOc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C=O)cc1OCC 587877248 AIKOGBKYVVKYAK-UHFFFAOYSA-N 448.346 4.704 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2cnc3n2CCCC3)c1 587882206 PEZULANMXCCFCP-UHFFFAOYSA-N 438.358 4.904 30 1 IJEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1Br 587893118 LZAQVCPBFBRVRN-UHFFFAOYSA-N 445.115 4.614 30 1 IJEF C=C1[C@H](O)[C@@H]2Cc3c(c(C)c4oc5ccc(C)c(O)c5c(=O)c4c3C)O[C@@]2(C)OC1(C)C 2356585455 QTBGKLUEEXQABZ-ZJEXDUHMSA-N 436.504 4.570 30 1 IJEF O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4cccc(Cl)c4Cl)ccc23)cc1 1857766896 NFUIZQIVSDFWMF-UHFFFAOYSA-N 441.274 4.908 30 1 IJEF CCCCCCCC/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O 40164380 KRTWHKZMWCZCIK-VRZYSOTLSA-N 441.634 4.535 30 1 IJEF endogenous,in-man CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(Cl)ccc3n2C2CCC2)nc1 96907018 KNLVJXUZAUGNBR-UHFFFAOYSA-N 428.945 4.640 30 1 IJEF CCCCCCOC[C@@]12C[C@H]3[C@@H](CC[C@]3(C)O)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101279314 UWSYLWGIHYVGML-MUFJXIJSSA-N 432.601 4.623 30 1 IJEF CCCOc1ccc(-n2c(O)cc(SC(=N)N/N=C(\C)c3cccs3)c2O)cc1 169693977 QDOBLEYWHALLAV-LPYMAVHISA-N 430.555 4.779 30 1 IJEF CCCc1c(O)ccc2c1O[C@@](CC#N)([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)CC2=O 587479809 UWVZEKYTPZXARL-VOIUYBSRSA-N 428.529 4.609 30 1 IJEF COc1ccc2[nH]cc([C@]3(CC#N)N[C@H](C)Cc4cc(Br)c(F)cc43)c2c1 587802867 OANRMXGAMNZQCM-XUSGNXJCSA-N 428.305 4.770 30 1 IJEF Cc1ccc(-n2cccc2C=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880086 PVNTXEHOSSXFMO-UHFFFAOYSA-N 425.315 4.615 30 1 IJEF CO[C@@]12CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]1[C@@H](C)OC2=O 1772587701 QIIZMAGDAORQMI-VNHNMHPSSA-N 438.474 4.871 30 1 IJEF N#Cc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1 1857540547 YVBCMZPFSJOCJN-UHFFFAOYSA-N 444.604 4.619 30 1 IJEF O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(O)cc3)S/C2=N\c2ccccc2)cc1 40916950 FHPLESDMRPVJTF-TUIQHYKLSA-N 430.485 4.895 30 1 IJEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4cccc(Br)c4)[C@@H]3C[C@H]12 103202924 VSVPFDFCUZHXRD-ILWQLHPUSA-N 433.342 4.919 30 1 IJEF N#CCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 224578764 QVTKALPYOIDRQN-OAQYLSRUSA-N 436.393 4.701 30 1 IJEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H](C)Oc1ccc(C#N)cc1 587864792 PRNRMQXNDYZZKJ-CQSZACIVSA-N 429.398 4.947 30 1 IJEF O=C1/C(=C/c2cc(OCc3ccncc3)c(O)cc2Br)Sc2ncccc21 1857549031 WVYRKOHRTMRBKN-NVMNQCDNSA-N 441.306 4.853 30 1 IJEF CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(Cl)cc(C#N)c3)cs2)cc1 1857747391 YNFHFYCRFKATTL-UHFFFAOYSA-N 444.965 4.915 30 1 IJEF CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C([C@H](C)C2=C(O)C3=CO[C@H](C)[C@H](C)C3=C(C)C2=O)C1=O 2356383427 MVJMGPQOEJNXCO-APCWTUGXSA-N 438.520 4.923 30 1 IJEF CC(=CCC[C@]1(C)O[C@H]1C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 2356405420 SPZXMDFSIVOCCT-LMKMVOKYSA-N 426.509 4.741 30 1 IJEF CCCC(=O)O[C@@]1(C(=O)CC)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356498981 NYLJGSLNIOEAHY-JDTXEAQDSA-N 430.585 4.550 30 1 IJEF C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O 40423252 PMFICSJNAUBMIQ-NYHFZMIOSA-N 426.509 4.796 30 1 IJEF biogenic N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2[C@@H]2C=CC=CO2)cc1Cl 58582511 DQHHUEYMKOMMQD-IEIRFRATSA-N 431.879 4.534 30 1 IJEF CCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OCCN 59123589 OKXWJISJKQKUTN-OAQYLSRUSA-N 439.574 4.938 30 1 IJEF in-vitro N#Cc1cccc(CN2C(=O)/C(=C/C(=O)Nc3ccc4ncccc4c3)c3ccccc32)c1 299865256 TVJAOKBWOMEHBU-HZHRSRAPSA-N 430.467 4.675 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4C(=O)C[C@@]31C)O2 587408968 RZCYKPFYKVADJK-CZVMBPIWSA-N 447.575 4.992 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)cc(Br)c1 587896420 SZGGSJVAQDNZFF-UHFFFAOYSA-N 429.116 4.800 30 1 IJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1coc2ccc([N+](=O)[O-])cc2c1=O 963192484 JNAMOSQIFXHAOU-NOZRDPDXSA-N 437.455 4.914 30 1 IJEF COc1ccc(OC)c(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)c1 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425.315 4.678 30 1 IJEF CCC(=O)C1=C(CC)O[C@](c2ccc(OC)c(O)c2)(c2cc(OC)c(OC)c(OC)c2)C1 1772627378 KXNLGZNEYIVIMF-RUZDIDTESA-N 442.508 4.734 30 1 IJEF COc1cccc(-c2[nH]c(=NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)c1 1857654701 JBHVIGYZHVIDRH-UHFFFAOYSA-N 438.487 4.545 30 1 IJEF C=C(C)C[C@@H](O)c1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C=CC(C)(C)O2 2356725782 UBDPKVHRYPYJQX-GOSISDBHSA-N 436.460 4.761 30 1 IJEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1C#Cc1ccccc1)c1ccc(C#N)cc1 11686879 BBVMIKDYONNPSU-NDEPHWFRSA-N 428.495 4.869 30 1 IJEF CC[C@@H]1[C@@H]2Nc3ccccc3[C@@H](c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 71295755 URIVLHMLWRVACO-VNSJUHMKSA-N 448.588 4.952 30 1 IJEF COc1ccc(Cl)c2c1NC(=O)[C@@H]2N/N=C(\S)Nc1cc(Cl)cc(Cl)c1 101284232 QLUOFMSIBIOKQA-CQSZACIVSA-N 431.732 4.551 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 119271919 NTVAFGGHUHTGEK-DHWDMFCSSA-N 428.613 4.893 30 1 IJEF in-man Nc1ccc(OCc2ccccc2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880399 YWCLAOLNCWFZTJ-UHFFFAOYSA-N 439.342 4.865 30 1 IJEF C[C@@H]1CC(C)(C)OB(c2ccc([C@]3(C)c4ccsc4CCN3Cc3cccn3C)cc2)O1 962372732 JLSMZBAMMRDZQO-NIYFSFCBSA-N 448.441 4.708 30 1 IJEF C#CCNC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1 1857605131 DHTOLDSYZVQPFP-UHFFFAOYSA-N 429.564 4.602 30 1 IJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O[C@@H]3C[C@H](OC(=O)C(C)=CC)C(C)(C)[C@@H](CC(=O)O)[C@]23C)O1 2356592623 DSQIXMCOGZFQDZ-FBEFYCJMSA-N 434.573 4.878 30 1 IJEF CSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)NO)cc2)c2ccc(C)cc2)cc1 59259820 YBBUTNCCBNQBFY-HZHRSRAPSA-N 432.545 4.693 30 1 IJEF C=C(C)CN(CC)c1nc(NCc2ccccc2OC)nc(Oc2ccc(OC)cc2)n1 82065824 VYZBXLDWBKNKRK-UHFFFAOYSA-N 435.528 4.696 30 1 IJEF O=CC(C=O)c1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1[N+](=O)[O-] 587261971 KIYNOJQFWBMING-UHFFFAOYSA-N 442.456 4.896 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@]3(C)C(=O)CC[C@@H]3[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]31)O2 587410183 YRQYYWIRUISIPH-ZWLMIVDGSA-N 447.575 4.992 30 1 IJEF CCOC(=O)c1cc(I)ccc1C#Cc1cc(Cl)ccc1OC 587917521 LRLLVCFOWOIVNX-UHFFFAOYSA-N 440.664 4.530 30 1 IJEF CC1=CC(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C(C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2 2356537385 QLGBMJAKRNXWHJ-OPBHZNMHSA-N 434.532 4.583 30 1 IJEF C=C1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)CC[C@H](C(C)C)[C@@H](OC(=O)c3ccccc3)[C@@H]12 15209116 JZUQIIZXUMLRBA-NTNLDWJCSA-N 442.552 4.724 30 1 IJEF biogenic Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C[C@H]1C(C)C 40935000 FPQLRGSUYCOCNM-NRFANRHFSA-N 438.963 4.772 30 1 IJEF CN1CCN(c2cc(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)ccc2Cl)CC1 45168703 BCMIAJQCWXDWBI-UHFFFAOYSA-N 430.939 4.883 30 1 IJEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)CCc2ccccc2)[C@]13C(=O)O 194935536 KQEAJNOTTYWIBP-TTYKDAMDSA-N 436.592 4.905 30 1 IJEF O=C[C@@]1(c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324851 UZMXAJSTLXSBEN-IRLDBZIGSA-N 441.252 4.747 30 1 IJEF O=C[C@@]1(c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324856 UZMXAJSTLXSBEN-UNMCSNQZSA-N 441.252 4.747 30 1 IJEF C=C1CC([C@@]2(CCCCC3OCCO3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587614932 DPKLZFRFZFFZRD-ZEQKJWHPSA-N 436.504 4.992 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(Cl)nc(Cl)nc12 587889411 VPCMJQSXFYASRI-UHFFFAOYSA-N 439.129 4.954 30 1 IJEF C#Cc1ccc(-n2c(/C=C/c3cc(OC)c(OC)c(OC)c3)nc3ccccc3c2=O)cc1 1857591352 XLAARVRVPZMGOP-NTCAYCPXSA-N 438.483 4.563 30 1 IJEF Cc1cc(NCc2cncn2Cc2ccc(C#N)cc2)ccc1S(=O)(=O)c1ccccc1 26975499 QTPUIMUFPJCBFZ-UHFFFAOYSA-N 442.544 4.556 30 1 IJEF COc1cc(C)cc2c1C(=O)C=C(c1cc(OC)c3c(OC)cc(C)cc3c1OC)C2=O 64521342 YVUWBNYEWVPKFE-UHFFFAOYSA-N 432.472 4.954 30 1 IJEF O=C(Nc1c(F)c(F)c(F)c(F)c1F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574750 LIDAKOZHUOGGGE-UHFFFAOYSA-N 429.107 4.994 30 1 IJEF biogenic CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 103993832 GSEQFCDTXZWVTA-XXBRTLJISA-N 444.484 4.619 30 1 IJEF N#CC[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538478 AVVSUCZRFDCIKB-KNQAVFIVSA-N 436.261 4.925 30 1 IJEF Cc1nn(-c2ncccc2Cl)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881168 ICHUYIRMGQEPQP-UHFFFAOYSA-N 447.753 4.555 30 1 IJEF COc1ccc([C@@]2(CC#N)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1F 962624793 FLBNLGBXAQPHJZ-HOFKKMOUSA-N 427.523 4.738 30 1 IJEF COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12 28564979 XNDSNFANNLNJCB-UHFFFAOYSA-N 433.462 4.744 30 1 IJEF COCCOCC[N+]1(C)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505021 WXFHYLPDYNKHIU-RBWDTIELSA-N 433.616 4.937 30 1 IJEF CN(C)c1ccc(/C=C2\COc3ccc(Br)cc3C2=O)cc1Br 103242813 HZPPDIUDKMBPLZ-KPKJPENVSA-N 437.131 4.936 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255272666 VCEIEQKXIVAQBX-BJUAKQJPSA-N 430.629 4.685 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC#N)nc2-c2ccccc2)N1 587763049 HOXUITBSNFKHNN-JLCFBVMHSA-N 439.332 4.989 30 1 IJEF C=CCN(C(=O)[C@@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)C1CCCCC1 27554322 VUVHXYJRHMPMHO-HXUWFJFHSA-N 433.036 4.693 30 1 IJEF CCCCn1cnc2cc(C#N)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587888679 MAQRYJGLKACYOQ-UHFFFAOYSA-N 439.346 4.725 30 1 IJEF CO[C@]1(C(C)C)C=C2C(=O)C[C@]3(C)[C@](C)(COC(=O)CCC(=O)O)CCC[C@]3(C)[C@@H]2CC1 2356580205 NASOHMFLGZORKU-XWUDYLRQSA-N 448.600 4.948 30 1 IJEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)[C@](O)(CC(C)=O)C2=CO1 2356729983 XTNLWGGVQTXQCS-FTJBHMTQSA-N 440.536 4.552 30 1 IJEF COc1ccc(C2=CC(=O)C[C@H](COCc3ccccc3)N(C(=O)OC(C)(C)C)O2)cc1 61942678 HUWZPXWBWDZECN-HXUWFJFHSA-N 439.508 4.763 30 3 IJEF C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C)c(F)c2)ccc1F 34858279 SCXYQYKECGETBR-UHFFFAOYSA-N 442.487 4.907 30 1 IJEF O=C1C(Br)=C(c2ccccc2)O/C1=C/C(=O)c1ccc(Br)cc1 73372698 IGZKPEHONHSLAT-XNTDXEJSSA-N 434.083 4.879 30 1 IJEF O=C(NO)c1ccc(C(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1 1911578664 YBHXIMPOGZHPJE-UHFFFAOYSA-N 449.938 4.516 30 1 IJEF C=C(CCC=C(C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O)[C@@H](C)O 2356610336 YBGLCEKFZBMXSA-QGZVFWFLSA-N 426.509 4.501 30 1 IJEF COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2ccc3ccccc3c2)cc1 34775660 ZSZZXRCKMAWOKR-UHFFFAOYSA-N 430.533 4.525 30 1 IJEF Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN)cnc(N)c34)cc2)c1 63298198 SFPWNTQWFFNJIH-UHFFFAOYSA-N 427.533 4.808 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)Nc2ccccc2F)o1 587894069 RJNDJQWYWDNKQU-UHFFFAOYSA-N 445.277 4.688 30 1 IJEF Cc1c(Oc2ccccc2OCCn2ccc(O)nc2=O)c(C)c2cc(C#N)ccc2c1C 1772581820 UDLJPEPXPQDANC-UHFFFAOYSA-N 441.487 4.770 30 1 IJEF C=C(CC[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356424834 WSMFTAOUFQTYDT-DVZBGLFQSA-N 446.672 4.611 30 1 IJEF COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2ccc3nsnc3c2)cc1 29470677 MWACTTXVBXORAV-QOCHGBHMSA-N 430.485 4.664 30 1 IJEF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)cc3n4CC[C@@H]3CC(=O)O)no2)cc1C#N 84671367 QRFXCGYAZYTOFR-OAHLLOKOSA-N 442.475 4.979 30 1 IJEF NC1=N[C@](CF)(c2cc(C#Cc3cccc4[nH]ccc34)ccc2F)C[C@@H](C(F)(F)F)O1 223541929 FIJKPACSZHLDEH-PZJWPPBQSA-N 433.380 4.538 30 1 IJEF Cc1c(Br)cnc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881711 XVSFKRIYVIHSIT-UHFFFAOYSA-N 446.559 4.823 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Br)cc1F 587893236 ONJJJJJQGIGPLP-UHFFFAOYSA-N 433.079 4.745 30 1 IJEF C[P@@](=O)(Oc1ccccc1)N1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1 66058850 OYZVQROSHKFAIT-LJWFLHLGSA-N 431.432 4.730 30 1 IJEF C=C([C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=N)NC)[C@H]2C1)[C@@H]1CCCCC12CCCC2 85549775 JXZRZZJPHUZBDE-XEKPTKJZSA-N 445.692 4.735 30 1 IJEF biogenic,in-vitro CC(=O)Nc1ccc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891471 GQHPOTYDCUGUNG-UHFFFAOYSA-N 443.252 4.681 30 1 IJEF C=C(/C=N/O)[C@]1(OC)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C(C)=C/[C@@H](C)CC)[C@@H]2C 1857744805 HGOCAVZPSXRMSN-XRWLQZSQSA-N 441.568 4.960 30 1 IJEF CC(C)CO/N=C1/CN=C(C(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28567963 ZSECAVUETXTYTJ-DICXZTSXSA-N 439.400 4.859 30 1 IJEF C[C@H](NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1ccccc1 68573729 JIOOYMLWOFURHL-OIBJUYFYSA-N 433.217 4.899 30 1 IJEF biogenic COc1cccc(/C=C/C(=O)c2cccc(CN3CCN(Cc4ccccc4)CC3)c2)c1 96905767 JDGXQCTZLATMFR-BUHFOSPRSA-N 426.560 4.909 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(C)s1 104112375 HIUNURXSHRUQOA-YQOAGHSWSA-N 443.565 4.996 30 1 IJEF O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc3ccccc3c2)cs1 141735185 MWYBZEVDXGIDDC-MOHJPFBDSA-N 432.461 4.967 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(OCC(F)(F)F)cc1 587893032 RIGDEVUIZXMIMJ-UHFFFAOYSA-N 430.253 4.839 30 1 IJEF C=CCn1c2ccccc2n2nc(C)c([C@]3(C)c4cc(OC)c(OC)cc4C[C@@H](C)N3C)c12 962641684 TVTFKIFEORGXHL-CRYYWNKWSA-N 444.579 4.941 30 1 IJEF CCN(CC)C/C(O)=N/c1nc2c(ccc3nc(/N=C(\O)CN(CC)CC)sc32)s1 27181530 SDONQXSVFCKWBC-UHFFFAOYSA-N 448.618 4.766 30 1 IJEF CC(C)(Oc1ccccc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242429 CZDKCNXUHKTAES-MBQIUONJSA-N 436.508 4.652 30 1 IJEF O=C1CCCC2=C1[C@@H]1O[C@@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3ccccc31)O2 66148704 HAKYFIMSRZADHM-SQHAQQRYSA-N 443.499 4.501 30 1 IJEF N#Cc1ccc(-c2nc(NC3CCCC3)ncc2C(=O)NCc2ccccc2Cl)cc1 82159805 HPFVPGUIQHRFHA-UHFFFAOYSA-N 431.927 4.953 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(Cl)cc1 82230931 JPFVQVLJKWOCFG-XPCXPTRXSA-N 431.916 4.745 30 1 IJEF C[C@@H]1CCC[C@@H](C)N1CC#CCn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=O 103171445 GJTRLIPPALRZRX-WOJBJXKFSA-N 434.971 4.621 30 1 IJEF CCCCCCOC[C@@]12C[C@@H]3[C@H](C)C(=O)C[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O 169345260 BKZCWAIQCBLYOI-AAKQRZGXSA-N 430.585 4.687 30 1 IJEF C[C@@]1(c2ccc(Br)c(C#N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540953 SCRCTUJXJRHOCH-UGKGYDQZSA-N 436.261 4.903 30 1 IJEF CC(C)N(C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(C)C 587883863 BIQBZPFHGKZDLI-UHFFFAOYSA-N 445.390 4.963 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1C(=O)C(F)(F)F 587892312 GBTUSPSEHCIYAL-UHFFFAOYSA-N 432.200 4.588 30 1 IJEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C(=CC)COC(=O)C(C)=CC)[C@H]12 2356544706 ACMMUAGBTIFJCQ-BHIFYINESA-N 428.525 4.528 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2[C@@H]3O 2356626219 PEFVSALFOVYKAA-TYSIXFINSA-N 444.656 4.772 30 1 IJEF C=C1CC[C@@H]2[C@]3(C)C[C@H](C=C(C)CO)O[C@@H]3CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 2356772817 JMBZAHZJKNMSBL-CVOWOWAWSA-N 442.596 4.990 30 1 IJEF CN1CCc2c1nc1ccccc1c2NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 68589282 JRBWCEXFDZPKOZ-UHFFFAOYSA-N 445.285 4.634 30 1 IJEF biogenic C=CCN(c1nc(NC[C@H]2CCCO2)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82067295 SYGMIDXNBSRJPF-OAQYLSRUSA-N 439.560 4.589 30 1 IJEF Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(N)=O 95553266 ZGHIQWMLQGQZBV-UHFFFAOYSA-N 425.492 4.848 30 1 IJEF C#CCNc1nc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c(-c2ccccc2)c1C#N 199143468 ISHPOQDVAXQYDN-UHFFFAOYSA-N 446.558 4.614 30 1 IJEF CC(C)(C)[C@H]1COC(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)=N1 587882247 QQRIVNWREFRUOI-OAQYLSRUSA-N 443.374 4.895 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(OC(F)(F)F)cc1F 587891358 AGAKALWHUVBTRZ-UHFFFAOYSA-N 438.179 4.881 30 1 IJEF C=C(C[C@H](O)[C@]1(C)O[C@@]12[C@H](O)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 2356413856 BIENNSRLKGVARP-OZEQXKMUSA-N 444.656 4.772 30 1 IJEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@H]3O 257510613 PEFVSALFOVYKAA-HTDJDTOQSA-N 444.656 4.772 30 1 IJEF endogenous,in-man C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356507146 XLHFBXMTUNORSV-BQGLHXJNSA-N 430.629 4.685 30 1 IJEF N#Cc1ccc(-c2nc(NCC3CCCCC3)ncc2C(=O)NCc2ccccc2)cc1 82158741 GPSKTCJKEFUDMW-UHFFFAOYSA-N 425.536 4.937 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1cnn2[C@@H]1CCCCO1 587889361 XUVYZACBUUQOOW-QHCPKHFHSA-N 442.346 4.753 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2c(c1)C(=O)N/C(=C\Cl)N2 587910319 VEWMBXGBNOHIBX-SXGWCWSVSA-N 438.108 4.704 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C 2356318056 NTVAFGGHUHTGEK-PIOLPYBZSA-N 428.613 4.893 30 1 IJEF COC(=O)C1=C(C)[C@@](C)(CC=C(C)CCC=C(C)CC[C@@H](O)C(C)(C)O)C(O)=C(C)C1=O 2356361149 VNRQTAPIHLWPOG-FQRUVTKNSA-N 448.600 4.872 30 1 IJEF C=C[C@]1(C)CC[C@H]2[C@]3(C)[C@@H](CC(=O)O)C(C)(C)[C@@H](OC(=O)C(C)=CC)C[C@H]3O[C@]2(C)O1 2356592624 DSQIXMCOGZFQDZ-OMNOAUOQSA-N 434.573 4.878 30 1 IJEF CO/N=C(\c1ccccc1/C=N/O[C@H](C)c1ccc(Br)cc1)c1nccn1C 103194339 CGKKBPRQFSYZOX-KUJWCILESA-N 441.329 4.693 30 1 IJEF N#CC[C@@]1(c2ccc(-n3cccn3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343805 VJSGLAKLBWHAHP-AHWVRZQESA-N 439.446 4.885 30 1 IJEF COc1ccc(Cl)cc1C#CCc1ccc(CC(=O)OCC(=O)c2ccccc2)cc1 587897984 COIISIMLJJCASG-UHFFFAOYSA-N 432.903 4.911 30 1 IJEF N#Cc1cccc(C[C@@]2(c3ccccc3C(F)(F)F)NCCc3c(C(=O)O)cccc32)c1 963128143 ZXPVDRBFEUKLAY-XMMPIXPASA-N 436.433 4.907 30 1 IJEF N#Cc1ccc(-c2cc(=O)n3nc(C4CCOCC4)c(-c4ccc(Cl)cc4)c3[nH]2)cc1 1857617613 QLKAKDLQKPETCB-UHFFFAOYSA-N 430.895 4.776 30 1 IJEF COC1=C(O)C(=O)/C(=C(\O)[C@@H]2CC=C(CCC=C(C)C)C[C@@H]2c2ccccc2)C(=O)C1=O 1857747207 XRHXTEBYWMFWMS-ITLNLKMJSA-N 436.504 4.802 30 1 IJEF C=CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1cccc([N+](=O)[O-])c1)CC(C)(C)CC3 206127887 MJVSWROHOTUJRM-HXUWFJFHSA-N 448.523 4.648 30 1 IJEF N=C(N)c1ccc(/C=C2/C[C@@H](c3ccccc3)C/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1 253637041 AZEBIQNLHDOUAO-UDQSBNBRSA-N 434.543 4.868 30 1 IJEF N#Cc1cc(Cl)c2nc(-c3cc(Br)cn(Cc4ccccc4)c3=O)[nH]c2c1 587006372 HUCYMFHTWBRAKH-UHFFFAOYSA-N 439.700 4.727 30 1 IJEF FC(F)(F)c1nc(Cl)[nH]c2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc1-2 587090530 XGHKDYIEMLWIPP-UHFFFAOYSA-N 440.575 4.901 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)O2 587404165 OMIPLBUYUXMUDG-KBNQPROESA-N 449.591 4.784 30 1 IJEF Cc1cccc2c1[C@@H](c1c(F)cc(F)cc1C#N)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963905041 UMRUSXWZVOIFSS-VGSWGCGISA-N 442.462 4.871 30 1 IJEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 2356463398 YOFBMTWCZVDGEM-JLBZJECNSA-N 446.672 4.708 30 1 IJEF CC[C@]1(c2cccc(Oc3cc(Cc4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O 13523482 GEOWAWJUOWQWJH-HHHXNRCGSA-N 442.563 4.965 30 1 IJEF Cc1ncc(CNc2ccc(S(=O)(=O)c3ccccc3)cc2)n1Cc1ccc(C#N)cc1 26975510 XIXPVBGKEUCLCX-UHFFFAOYSA-N 442.544 4.556 30 1 IJEF C=CCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccccc3)cc2)c1 40392275 NMKDKYVBOTXSNH-UHFFFAOYSA-N 431.517 4.716 30 1 IJEF CCCCCCCCCCO[P@](=O)(O)OCCSC(=S)N1CCN(C)CC1 299827788 RQEUAZAJFFZUBA-UHFFFAOYSA-N 440.612 4.526 30 1 IJEF CSc1sc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920794 YIRWGODDNSSCOO-UHFFFAOYSA-N 436.971 4.592 30 1 IJEF Fc1cnc(Br)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc12 587089762 BUVXWIVLBZZROC-UHFFFAOYSA-N 434.031 4.784 30 1 IJEF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCCCC#N 587735996 XUDZTNMGXXTBNB-ZSEKCTLFSA-N 433.321 4.903 30 1 IJEF CN(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587892430 HLQCDDVPYFDIOW-UHFFFAOYSA-N 429.269 4.789 30 1 IJEF C[C@H](NC(=O)C1(C#N)CC1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772632350 GZJVSLSGUIWQHN-UQBPGWFLSA-N 445.563 4.614 30 1 IJEF CC1(C)C=C2C(=O)c3cc(C4=CC(=O)C5=CC(C)(C)C[C@H]5[C@@]4(C)O)ccc3[C@@](C)(O)[C@H]2C1 2356422386 BEHNMHOVZNDIMO-ONUYUPGPSA-N 432.560 4.753 30 1 IJEF N#Cc1ccc(-c2nc(NCc3cccc(Cl)c3)ncc2C(=O)N2CCCCC2)cc1 82158692 LSCULJMHAYFZDL-UHFFFAOYSA-N 431.927 4.907 30 1 IJEF COCOc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(F)c2)c(O)c1CC=C(C)C 218753443 HOPSYWKSUUNLIB-JXMROGBWSA-N 430.472 4.936 30 1 IJEF CC(=O)S[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@@H]3[C@H](CC[C@]4(C)[C@@H]3[C@@H]3C[C@H]3[C@@]43CCC(=O)O3)[C@@]21C 299809691 MQRXDHATTXLHCB-ACLQHJEUSA-N 440.605 4.564 30 1 IJEF N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)nc1 473160972 ZKYPJIRILKUNDN-UHFFFAOYSA-N 428.473 4.734 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(N3CCCC3)cc2)N1 587765587 KGKNFJDNLNAJFQ-QRQCRPRQSA-N 428.349 4.880 30 1 IJEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCC(=O)O)C(=O)OCC 653692041 OEODCWGWZGQXHV-IBGZPJMESA-N 427.582 4.559 30 1 IJEF COc1cccc2cc3c(nc12)[C@]1(CCC(C)(C)C=C1B1OC(C)(C)C(C)(C)O1)NCC3 963062131 WJQNQHVOUGWMLO-AREMUKBSSA-N 434.389 4.962 30 1 IJEF CN(C)Cc1c(O)ccc([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1O 963198391 USCNMUQZDMGTBA-SHQCIBLASA-N 427.548 4.546 30 1 IJEF N#Cc1ccc(NC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1C(F)(F)F 1772612562 GMLIXUOOSVCDKG-HDJSIYSDSA-N 439.445 4.882 30 1 IJEF CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccccc3)C2)cc1 28953684 YGAPRLXEVVTMID-AREMUKBSSA-N 437.605 4.897 30 1 IJEF CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CNC[C@@H]1c1ccc(F)cc1 45211363 ZRSHWTTZBXBNOP-MSOLQXFVSA-N 448.382 4.825 30 1 IJEF CC(C)(C)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 587881007 JCZYVBFPONQGTB-UHFFFAOYSA-N 434.323 4.822 30 1 IJEF C/C(=N\NC(=S)Nc1ccc(Br)cc1)c1ccc(Br)cc1 49111895 WKKBXDQZNQZQAV-VXLYETTFSA-N 427.165 4.922 30 1 IJEF COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)OC(=O)/C=C/c1ccccc1)C2=O 66258880 ZESAMJXNRCSNHY-RKZJEGACSA-N 446.499 4.991 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cccc(F)c1 104113679 YKMOIOVLUWQHCQ-QJBKUUQYSA-N 441.499 4.765 30 1 IJEF CC1=C2CCC[C@]3(N[C@@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)[C@@]2(C)CCC1=O 962694793 BLJHTSGQHADLJL-JRGCBEDISA-N 425.422 4.508 30 1 IJEF CC1=CC(=CC=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)N1CCCN1CCc2nc[nH]c2C1 1911578372 UBEDUBRLBNYBAO-UHFFFAOYSA-N 442.631 4.529 30 1 IJEF CC(=O)O[C@@H]1C=C(C)C(=O)C[C@@H]1[C@]1(O)CC[C@H]2[C@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@]2(C)C1 2356793536 HJDXFONDAYDQOT-HZPVGYTGSA-N 446.628 4.588 30 1 IJEF Cc1ccc(CCNc2ncc(C(=O)N(C)CC(C)C)c(-c3ccc(C#N)cc3)n2)cc1 82154663 XZHLXTWTOORIEF-UHFFFAOYSA-N 427.552 4.706 30 1 IJEF C=C1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C 119272261 NTVAFGGHUHTGEK-MVBYSVIJSA-N 428.613 4.893 30 1 IJEF in-man Cc1cc(OCc2ccccc2)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887194 FHKXYDFGIRIAGB-UHFFFAOYSA-N 439.342 4.986 30 1 IJEF Cc1c(F)cccc1[C@@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962703802 MVBGICJMBOQCMU-NVXWUHKLSA-N 439.302 4.697 30 1 IJEF COc1ccc(CNc2nnc(NCc3ccccn3)c3ccc(C#N)cc23)cc1Cl 13834380 LQFHWQJCBHTIMP-UHFFFAOYSA-N 430.899 4.783 30 1 IJEF O/N=C(\O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 43450462 YJYYFHCNTDFUQW-UHFFFAOYSA-N 429.079 4.706 30 1 IJEF COc1ccc2c(c1)[C@]1(N=C2N)c2cc(C#CC3CC3)ccc2CC12CCC(OC)CC2 204987391 QFSQMPGWUDANFK-INIRZFJWSA-N 426.560 4.551 30 1 IJEF COc1cc2c3c(c1)O[C@@]1(C(=O)C4=C(OC[C@@H]4C)c4ccc5c(C)cccc5c41)[C@@H](C2)C3=O 587454738 WOYVSWFCDFXVDZ-CFMXGFMOSA-N 438.479 4.760 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cnn([C@H]3CCCCO3)c2c1 587887000 ZDVHACCNBSMDEX-HSZRJFAPSA-N 442.346 4.753 30 1 IJEF C=CCN1[C@@H](C)[C@H](c2ccccc2)Oc2cccc(N3CCC[C@H](C)C3)c2S1(=O)=O 96021199 QLBJNARBCREKLZ-SFYKDHMMSA-N 426.582 4.622 30 3 IJEF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCC#N 4214513 YJWUOQJTLIPUSE-RTBURBONSA-N 436.350 4.501 30 1 IJEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@@H]1C(C)=CC[C@H]2C(C)(C)C(=O)C=C[C@]12C 85846537 XLQMXFLVEPHCGW-QKSGUBBWSA-N 438.520 4.943 30 1 IJEF biogenic CC(C)=CC(=O)OCC[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 101335146 SZDYTFWLESPKAK-ZTBJNKDQSA-N 428.569 4.811 30 1 IJEF C#CCN(Cc1nc2c(Cl)ccnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190782 NYJYQZWWTUCUPC-UHFFFAOYSA-N 442.906 4.996 30 1 IJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCC(=O)O)c1cccc([N+](=O)[O-])c1 963189042 KYJHPEOGDPOUEJ-RSXGOPAZSA-N 441.487 4.826 30 1 IJEF N#Cc1ccccc1Cn1cc(CNc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1 1857619870 WGECYDYLVZBXPG-UHFFFAOYSA-N 433.471 4.584 30 1 IJEF N#Cc1c(-c2ccc(F)cc2F)nc(SCc2ccccc2Br)[nH]c1=O 103223209 VDCOXGVULQTOKW-UHFFFAOYSA-N 434.265 4.642 30 1 IJEF Cc1cc(F)cc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893745 BHIPQSGXIRSURB-UHFFFAOYSA-N 429.116 4.914 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cnc(OC(C)C)c(I)c1 587918085 ZQKXKTZJLXJUPE-UHFFFAOYSA-N 427.669 4.535 30 1 IJEF O=C[C@H](Oc1ccc(Cl)cc1)[C@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962955849 LRUXNUKGVKMGAW-AZUAARDMSA-N 439.861 4.698 30 1 IJEF CCCO/N=C/c1cc(C)c(OCCCCCN2CCN(c3ccncc3)C2=O)c(C)c1 28383263 VPXYYFIRQZFPCK-ZXVVBBHZSA-N 438.572 4.950 30 1 IJEF Cc1nc(C(C)C)sc1C(=O)Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1 103179320 ZJCFMYPVOPUPMB-UHFFFAOYSA-N 436.378 4.968 30 1 IJEF N#CC[C@@]1(c2ccc(-n3cccn3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343813 VJSGLAKLBWHAHP-RSXGOPAZSA-N 439.446 4.885 30 1 IJEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4C(=O)C[C@]31C)O2 587408972 RZCYKPFYKVADJK-LGPKCNILSA-N 447.575 4.992 30 1 IJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1NCc1cc[nH]n1 587880217 HOUCBIOGMYIKNI-UHFFFAOYSA-N 441.362 4.656 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc(C)c(I)c([N+](=O)[O-])c1 587918008 YOXXKPSOOQVFNT-UHFFFAOYSA-N 427.625 4.570 30 1 IJEF CC1=C(C[C@@]2(c3ccccc3)NCCc3c(C(=O)O)cccc32)C(=O)c2ccccc2C1=O 963129510 GAWRYHYETRAUKC-NDEPHWFRSA-N 437.495 4.560 30 1 IJEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCC(=O)O)c1cccc([N+](=O)[O-])c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c2ccc(Cl)nc2)[C@H](C)CN1c1ccc(C#N)c(C(F)(F)F)c1 13679724 UJICGDSRLDKUIK-QWHCGFSZSA-N 437.853 4.757 30 1 IJEF CCOC(=O)Nc1cc2c(nc(SCc3ccccc3)n2/N=C/c2ccccc2)c(N)n1 27722673 VVYXXWCTNBFTDG-AFUMVMLFSA-N 446.536 4.756 30 1 IJEF O=C(OCc1ccc(F)cc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68574666 BVYJTJGVALGXLC-SECBINFHSA-N 438.164 4.904 30 1 IJEF biogenic O=C(Cc1ccccc1)O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1 96938188 AHWXKFSXPQEOBA-OBZJFUGQSA-N 437.495 4.521 30 1 IJEF O=C[C@@]1(c2cccc(Br)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324309 QFCVNPRZLHAFMK-IRLDBZIGSA-N 441.252 4.747 30 1 IJEF N#CCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2cccs2)n1 587609356 BSGYEZIYHIMIIW-YKSBVNFPSA-N 443.484 4.934 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC#N)nc2-c2ccccc2)N1 587762187 DQHCEYCUCXZDFU-RCDICMHDSA-N 439.332 4.989 30 1 IJEF O[C@@]1(C(F)(F)F)CS/C(=N\c2ccc(C(F)(F)F)cc2)N1CCc1ccccn1 653876682 QRRJRWKUMPRWKF-YRQCHPQVSA-N 435.393 4.630 30 1 IJEF C[C@@H](C=O)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356345555 USFJGINJGUIFSY-XIXMPVBOSA-N 434.661 4.589 30 1 IJEF CC(C)C1=C(C(=O)c2cccc3ccccc23)N(COCc2ccccc2)C(=O)CC1=O 101086173 CWGCYTLLIIUBMQ-UHFFFAOYSA-N 427.500 4.908 30 1 IJEF C[C@H]1CCC[C@@H](C)N1CC#CCn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=O 103171440 GJTRLIPPALRZRX-BGYRXZFFSA-N 434.971 4.621 30 1 IJEF Cc1ccc(-c2noc(C3CC(=NOC(C)C)C3)n2)cc1NC(=O)c1cnc2ccccn12 206427446 YPJQEOYEDWLTPQ-UHFFFAOYSA-N 444.495 4.603 30 1 IJEF CCCCCCCC(=O)NCCCc1nc2ccc(I)cc2[nH]1 587227978 FKOBANBTGMEXIA-UHFFFAOYSA-N 427.330 4.577 30 1 IJEF COC(=O)c1ccc(-n2c(C)cc([C@@]3(CC#N)CC(=O)c4cc(C)cc(N)c4O3)c2C)cc1 587391373 WGIAAZHGIRMFHQ-AREMUKBSSA-N 443.503 4.546 30 1 IJEF N#C[C@H](c1ccc([N+](=O)[O-])cc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73336064 CCPGTILODDNVML-HXUWFJFHSA-N 430.851 4.662 30 1 IJEF CCN1CCN(/C(=N\c2cccc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1 100800758 LWYWJYRQGCBYQM-RWEWTDSWSA-N 426.992 4.538 30 1 IJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2([C@H](O)C#CCC2CCCC2)[C@]13C(=O)O 102205380 JXEWVLUMGXVMPQ-MNOMFXDCSA-N 438.608 4.856 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(C)(C)C=O)=CC(=O)c1ccccc12 587826159 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30 1 IJEF COc1cc2c3c(c1)O[C@](C)(/C(Cl)=N/Nc1ccc(Br)cc1)[C@@H](C2)C3=O 587420452 WULXDLJFGCYXQW-FUYLUISOSA-N 435.705 4.628 30 1 IJEF Nc1c(Cl)cc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878063 YWYREJRTVUQBLB-UHFFFAOYSA-N 446.559 4.702 30 1 IJEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N1CCCCC1=O 587880896 GCIBGVLXIMBBJV-UHFFFAOYSA-N 429.347 4.529 30 1 IJEF CCCCCCOC(=O)[C@@]12O[C@@]1(CC=C(C)CCc1cc[nH]c1)C(=O)c1ccccc1C2=O 2356599492 BVQBMNMDOQNXRW-RRPNLBNLSA-N 449.547 4.994 30 1 IJEF COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(Cl)c2)cc1 34775658 UQXJFBGTDDXZDI-UHFFFAOYSA-N 449.363 4.679 30 1 IJEF COc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc([N+](=O)[O-])c1O 36022950 KWJUTHNEPBXYCS-UFWORHAWSA-N 449.286 4.641 30 1 IJEF C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)CC[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C 101114482 SWONFRKOCZLVGR-FIXWLCJPSA-N 446.584 4.910 30 1 IJEF N#Cc1cc(Br)c2[nH]c([C@H](NC(=O)c3ccccc3)c3ccccc3)nc2c1 587222130 YAPJIKYHTKKYQA-LJQANCHMSA-N 431.293 4.716 30 1 IJEF N#CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2cccs2)n1 587609154 BSGYEZIYHIMIIW-HYBUGGRVSA-N 443.484 4.934 30 1 IJEF O=C1CCCC2=C1[C@H](c1cn(-c3ccc([N+](=O)[O-])cc3)nn1)c1c(ccc3ccccc13)O2 1857749024 PXQONYNPIZWHDG-XMMPIXPASA-N 438.443 4.860 30 1 IJEF CC(C)CC=C[C@H](C)[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 2356605409 GFCYJQXBFCGJSP-MGLOAWRHSA-N 432.645 4.677 30 1 IJEF N#Cc1ccccc1[C@H](NC(=O)COc1ccccc1)c1cc(Cl)c2cccnc2c1O 40919268 SSFHDASIYWLNDS-QHCPKHFHSA-N 443.890 4.750 30 1 IJEF Cc1ccc(NC(=O)c2ccc(C(=O)NO)cc2)cc1Nc1ncc(-c2cccnc2)s1 40957321 PPWZJWBTTSZJNT-UHFFFAOYSA-N 445.504 4.628 30 1 IJEF CO[C@H](C[C@H](CCCCNCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)c(C)c1 71330089 OMWQZUDLTDAAHM-NZQKXSOJSA-N 434.527 4.741 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C[C@@](C)(O)C(F)(F)F)(C(F)(F)F)N1 587710582 SXSUTTVSJCOPBL-KEMBBXRSSA-N 438.181 4.583 30 1 IJEF CC[C@H](C)C=CC=CC=CC(=O)C=C(O)C1=C2C=C3C[C@@H](C)OC=C3C(=O)[C@@]2(C)OC1=O 2356470401 ZEAIQOGZNMITAD-ZDXGUKGBSA-N 436.504 4.526 30 1 IJEF CC1=CC(=O)C=C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C(C)[C@]12Oc1c(C)c(C)oc(=O)c1[C@@H]2O 38969128 BZAWPVNAOLWAMU-ZSTIODBZSA-N 436.548 4.895 30 1 IJEF O/N=C(/c1cccnc1Oc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1 72186367 NVQCYJXRSBMITO-QLYXXIJNSA-N 426.879 4.624 30 1 IJEF C=CCN(C)c1nc(NCc2ccc(C(F)(F)F)cc2)nc(Oc2ccc(OC)cc2)n1 82066265 ZKAISEPHDYQJEU-UHFFFAOYSA-N 445.445 4.926 30 1 IJEF CC[C@H]1CN(c2sc(-c3nc[nH]n3)c(-c3ccc(Cl)cc3Cl)c2C#N)CCO1 95565902 XWIMSJXPCRKKOX-LBPRGKRZSA-N 434.352 4.994 30 1 IJEF N#Cc1cc(Br)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586911620 MGZOEHNPSBDVRZ-HXUWFJFHSA-N 430.346 4.847 30 1 IJEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)c1ccccc1 587880137 DWBOCUGXFCSDLS-UHFFFAOYSA-N 437.326 4.517 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(Cl)c([N+](=O)[O-])cnc2c1 587886169 FMDBIYVWFHBOGU-UHFFFAOYSA-N 448.693 4.814 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Oc2ccc(Cl)cc2)nc1 587887395 LUYIUEGMICRAFM-UHFFFAOYSA-N 446.721 4.940 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(SCc2ccccc2)nc1 587896556 LGWHTNPAGYYJAH-UHFFFAOYSA-N 442.371 4.786 30 1 IJEF COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1CC=C(C)CC[C@H]1OC1(C)C 2356449961 DOPKCWJTPHSJML-LJQANCHMSA-N 426.465 4.518 30 1 IJEF C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)CC)CC[C@H]1C 2356495751 CVLZBOJHINAXHY-RAVCIGNWSA-N 432.601 4.628 30 1 IJEF C=C(C)C(=O)Cc1c(OC)c(O)cc2oc3cc(OC)c(CC=C(C)C)c(O)c3c(=O)c12 14727651 CTHBSTBJHULKMD-UHFFFAOYSA-N 438.476 4.571 30 1 IJEF endogenous,in-man CC[C@H]1C(=O)N(CCCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1 38148523 FQSXIPGHVTVXGA-KUXSYVBKSA-N 439.947 4.639 30 1 IJEF N#Cc1nc(NCc2ccc(Br)cc2)c2c(n1)N(CCCc1ccccc1)CN2 40954260 LBGSJFULTVDUGF-UHFFFAOYSA-N 449.356 4.545 30 1 IJEF COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@H]1SCCS[C@@H]1C3)CC2 101100054 IVOXPEAHOOVZCL-KDYRRFBVSA-N 426.607 4.868 30 1 IJEF C#CCNC(=O)Nc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587340799 VYZLUYLSENXKJN-OZXSUGGESA-N 444.462 4.560 30 1 IJEF CC(C)N(C(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(C)C 587880402 YZQVLYZKNQTNOM-UHFFFAOYSA-N 445.390 4.963 30 1 IJEF Cc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587893874 IKQJNKWSMGGZRT-UHFFFAOYSA-N 429.116 4.914 30 1 IJEF C=C(C)CCOC(=O)N1CCc2c(F)ccc(-c3cc(CC(=O)O)ccc3OCC)c2C1 144184428 MRFNHJRRKZFIOR-UHFFFAOYSA-N 441.499 4.979 30 1 IJEF C#CCNC(=O)c1ccccc1[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587511308 JVOOGBOHLDCBNQ-LJAQVGFWSA-N 435.523 4.837 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc(Cl)c1O 587877753 ULDKUBRODMBBQR-UHFFFAOYSA-N 447.543 4.825 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cnc3n2CCCC3)cc1 587883511 MYBOIURYPJJOLC-UHFFFAOYSA-N 438.358 4.904 30 1 IJEF Cc1cccc(NC(=O)[C@@H](C#N)C(=O)c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)c1 957993395 APRPWGHXHONDBR-DEOSSOPVSA-N 446.510 4.908 30 1 IJEF C[C@@H](CC[C@@H](C)[C@@H]1[C@H](O)C[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)(C)O 2356823929 GQEOTKBKSSXCLY-CKVJDTNMSA-N 446.672 4.899 30 1 IJEF CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@]13O[C@@]21[C@H](O)[C@@H]1O[C@@]12C[C@@H](O)CC[C@]32C 42889702 KAQBBVJKPGNKRN-PLXRJLDTSA-N 444.656 4.868 30 1 IJEF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C#N)cc(Cl)c3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587239650 MRSWAYNSVORMSI-BUTRMIIQSA-N 430.936 4.643 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cn(Cc2c(F)cccc2Cl)c1=O 587915034 HUIPJVOJYQVXBX-UHFFFAOYSA-N 430.262 4.563 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(-c3cc(C)c(C)cc3C)nn1)=CCC[C@@]1(C)O[C@@H]21 1857655757 GZWNSHPGNKHYIS-OAFYVUHTSA-N 433.552 4.626 30 1 IJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5ccco5)CC[C@@]43C)[C@H]1CC[C@H]2O 2356745763 VUKILELVYWEYTE-PWHFEESISA-N 440.584 4.592 30 1 IJEF N#C[C@H](c1ccccc1[N+](=O)[O-])c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73257601 VKCRTFYYUWMANJ-LJQANCHMSA-N 430.851 4.662 30 1 IJEF N#Cc1ccc(OCc2ccc3nonc3c2)cc1O[C@H](CCC(=O)O)c1ccccc1 207471383 KORCPIYBHNCOHU-JOCHJYFZSA-N 429.432 4.658 30 1 IJEF N#Cc1cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cn2)ccc1F 473158211 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IJEF C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 49888705 GGUKDEVDQIQJKX-FBLPJEGZSA-N 444.656 4.675 30 1 IJEF CCOC(=O)/C(=C/c1cn(CCN2CCCCC2)c2ccccc12)C(=O)c1ccccc1 72122674 DSKDBMUPKFMBDZ-LYBHJNIJSA-N 430.548 4.957 30 1 IJEF Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)[C@H]3CCC[C@H]2C3=N/N=C2/NC(=O)CS2)cc1 101778848 PNQFQCMWZLKRJX-SCPDWHHUSA-N 432.593 4.680 30 1 IJEF C=C[C@@H]1C[N@@+]2(CC(=O)c3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 253655828 LUTQRSGQMUCMGK-UYPGWMDQSA-N 443.567 4.571 30 1 IJEF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c2)cc1 586931416 SVLILSDLJSNJSJ-UHFFFAOYSA-N 436.924 4.889 30 1 IJEF COC(=O)c1cc(Cl)c(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587877482 MOGZSHDVNVULAK-UHFFFAOYSA-N 445.129 4.797 30 1 IJEF CC(=CC[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23O[C@@H]3[C@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C)C(C)C 2356306146 FFOSUSIXHIVRBJ-YMAIXHRFSA-N 446.672 4.852 30 1 IJEF C=C1[C@H]2CC[C@@]3([C@H](OC(=O)C=C(C)C)C[C@@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@H]3C2)[C@@H]1O 2356634507 GJBZMWJNVIFUKU-LYDUUNAISA-N 430.585 4.587 30 1 IJEF Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCC(F)F)c(C#N)c2)s1 38147470 ADFZDDOZOYZYOJ-UHFFFAOYSA-N 429.448 4.713 30 1 IJEF CC1(C)CCC[C@]2(C)[C@@H]3CCc4c[n+](CC(=O)O)c(CCC(=O)O)cc4[C@]3(C)CC[C@H]12 38940081 OSDURHXYMXPYAH-VCPRHENPSA-O 428.593 4.522 30 1 IJEF C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)c1ccnc2ccccc12 45324413 KVXGKUNKACPFJE-AMIJONBRSA-N 443.503 4.938 30 1 IJEF C[C@H](C[C@H](NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)NCC#N)c1ccccc1 82065306 JLDRUDUNIHLMKQ-KOSHJBKYSA-N 445.950 4.939 30 1 IJEF CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(C)(OC)CC2)C3)c1 166412740 PJFLXADHRCSJTF-WZDPVOGJSA-N 426.564 4.626 30 1 IJEF Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c(Cl)c1C 473201190 WKFUAOVMMFMLQK-UHFFFAOYSA-N 431.876 4.956 30 1 IJEF C=C1CC([C@@]2(CCCCC3OCCO3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587614930 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440.347 4.872 30 1 IJEF CCCCOC1=C(OCCCC)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587790015 DQUCBDCLKJIZQI-ASSNKEHSSA-N 440.353 4.745 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CN2CCCCC2)c(F)c1 587894594 QHUYJSLXLZNVOZ-UHFFFAOYSA-N 433.354 4.829 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Br)cc1F 587894719 XHVBLOVUCWGOKQ-UHFFFAOYSA-N 429.116 4.800 30 1 IJEF O=C1C(O)=Cc2cn([C@H](Cc3ccccc3)C(=O)O)c(=O)c3ccc(-c4ccccc4)c1c23 1857654481 TVIFBNXHJJBSNW-OAQYLSRUSA-N 437.451 4.632 30 1 IJEF CSc1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1 13679720 UWPJPKZVJGAYBO-UONOGXRCSA-N 449.502 4.825 30 1 IJEF Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)NN4CCCC4)cc23)ccc2[nH]ccc12 40407183 LNLLTZUEPWPAPX-QPJJXVBHSA-N 442.548 4.842 30 1 IJEF CCCc1c(O)ccc2c1O[C@@H](c1c(C)nn(-c3ccccc3)c1N=CN(C)C)CC2=O 587479100 YMVGYLOMGYEWMX-JOCHJYFZSA-N 432.524 4.767 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(C(=O)O)cc1Cl 587878281 VWUPCDBXQXLTQA-UHFFFAOYSA-N 431.102 4.709 30 1 IJEF 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Cc1cc(-c2nc3c(C(F)(F)F)cc(F)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587123244 CHSTYWWIGAJHGI-UHFFFAOYSA-N 441.328 4.958 30 1 IJEF N#CCc1cc(OC(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891441 FBVZFYLDKQIONY-UHFFFAOYSA-N 441.236 4.668 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 587892162 AKUQILWIBDLZSB-UHFFFAOYSA-N 431.197 4.631 30 1 IJEF C=C(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356307508 ZFOHABSAPGXGJH-FALPOMBKSA-N 448.688 4.691 30 1 IJEF C=CCNC1=N[C@H](c2ccccc2)C(C(=O)OC)=C(C)N1Cc1ccc(C(F)(F)F)cc1 199423964 QWYQGFSBHWTNFG-OAQYLSRUSA-N 443.469 4.841 30 3 IJEF CC(C)=CCOc1ccc(C(=O)/C=C/c2sccc2C)c(O)c1CN1CCOCC1 40409552 GVQJYSOXRPOPBG-FNORWQNLSA-N 427.566 4.835 30 1 IJEF CCCCCCCC/C=C/C=C/C=C/[C@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O 169692741 KRTWHKZMWCZCIK-XRNHUHSASA-N 441.634 4.535 30 1 IJEF Cc1c(-c2nc3cc(C#N)cc(Br)c3[nH]2)cc(Br)cc1[N+](=O)[O-] 586980009 MKLSFRQTSROIGY-UHFFFAOYSA-N 436.063 4.843 30 1 IJEF C#C[C@@]1(c2ccc(Br)cc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587720934 UGEHNYRRZUKBKC-YPMLDQLKSA-N 441.113 4.901 30 1 IJEF O=C([C@H]1Cc2ccccc2[C@](c2ccc(F)cc2Cl)(C(F)(F)F)N1)C(F)(F)F 962765006 LTWVEFJOKJPRRC-ZBFHGGJFSA-N 425.731 4.931 30 1 IJEF CC(=O)O[C@@H]1C=C(C)C(=O)C[C@@H]1[C@]1(O)CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3[C@@H](O)C[C@]2(C)C1 2356793633 HJDXFONDAYDQOT-QEQIUKOTSA-N 446.628 4.588 30 1 IJEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)c1cccc(-c2ccccc2)c1 13472959 FCBRDLHNEHOMLV-VWNXMTODSA-N 444.556 4.660 30 1 IJEF CC(C)(Oc1ccc(C#N)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242535 HFMOTQLJYSDUDP-ALPILQMNSA-N 436.508 4.652 30 1 IJEF COCCOC(=O)[C@H]1C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 138012272 FPCYLUGIMOLHKM-UIAACRFSSA-N 429.563 4.574 30 1 IJEF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(C#N)cc2[nH]1 587221534 VZDUBMUZZZEDHZ-IBGZPJMESA-N 434.496 4.524 30 1 IJEF N#CC[C@]1(c2ccc(-n3cccn3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343810 VJSGLAKLBWHAHP-AZGAKELHSA-N 439.446 4.885 30 1 IJEF Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C#N)cc3)ccnc2[nH]1 1857636869 VNHQWALVICOHLD-UHFFFAOYSA-N 438.531 4.788 30 1 IJEF C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)N(CCC)CC3CC3)cc2)CC1 28760756 JWXIJYKFLUFGMX-MHZLTWQESA-N 431.624 4.842 30 1 IJEF C#Cc1ccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1 28869029 VMOFYGZGNSIHPR-UHFFFAOYSA-N 444.406 4.697 30 1 IJEF CCCS(=O)(=O)/N=C(\O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12 29041413 LVHFCQSCVSCITQ-UHFFFAOYSA-N 427.501 4.865 30 1 IJEF Cc1ccc(CNc2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccc(C#N)cc3)n2)o1 82159457 RJAUROFKRLWGAU-UHFFFAOYSA-N 429.524 4.934 30 1 IJEF CCN(CC)CCSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(C#N)c[nH]c2n1 95580162 AOZIKGBBIZWGLH-UHFFFAOYSA-N 445.976 4.601 30 1 IJEF CC(=O)c1ccc(Nc2c(C#N)cncc2-c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1 96928301 IBFXEGXEBATVDU-SNAWJCMRSA-N 439.519 4.623 30 1 IJEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351185 YZBUEHDHLFZQHZ-WIOPSUGQSA-N 432.451 4.847 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1CNC1CCCC1 587892530 ADDXZAAUXFPILD-UHFFFAOYSA-N 433.354 4.875 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(Br)c3)[C@H](C)[C@@H]21 1772642027 OAINOHUNDNPFGJ-SKRGFDASSA-N 433.342 4.919 30 1 IJEF C=C[C@]1(C)C=C2[C@@H](CC1)[C@@]1(C)CCC[C@@](C)(COC(=O)CC(=O)OC)[C@H]1C[C@H]2OC(C)=O 2356521005 GXVUROLHKHUMHW-FPOVJCATSA-N 446.584 4.770 30 1 IJEF Cc1cc(N2CCOCC2)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1 13794655 KACNKJYBUQBAPA-UHFFFAOYSA-N 439.357 4.928 30 1 IJEF CC/C(=N\CCCn1ccnc1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O 103544989 JYLSAMYNASAWNM-DHRITJCHSA-N 448.474 4.692 30 1 IJEF CC(=O)c1c(C)[nH]c([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C 587344440 GSYVVODIYAEKGH-RDGATRHJSA-N 432.451 4.847 30 1 IJEF CCCc1c(O)ccc2c1O[C@](C(=O)OCC)([C@@H](C#N)c1ccc(Cl)cc1)CC2=O 587462038 MREHDUCLAWUJGI-MBSDFSHPSA-N 427.884 4.573 30 1 IJEF N#CC[C@@]1(c2ccc(N3CCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599071 ZDEUCWMFLRHVNZ-BVAGGSTKSA-N 426.472 4.763 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)c2cccc(Br)c2)N1 587681217 QZVMEDHYNMDUHZ-MAZCYNQFSA-N 441.138 4.909 30 1 IJEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)s1 587895139 BAECGRWNCZITJU-UHFFFAOYSA-N 445.165 4.730 30 1 IJEF COc1ccc(-c2oc3ccc(N4CCOCC4)cc3c2C#CC2(O)CCCCC2)cc1 12477105 JUFTWVZNPPTYNO-UHFFFAOYSA-N 431.532 4.992 30 3 IJEF CCOC(=O)C1=C(C)NC(C2CC2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1 26941570 CAGJPODZEXPAJO-QHCPKHFHSA-N 441.527 4.502 30 1 IJEF CC[C@H]1NCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)NC1=O 29486409 YCUWEXRMZLDWND-HSZRJFAPSA-N 437.503 4.569 30 1 IJEF N#Cc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@H](C(=O)O)CC5)nc4)nc3)nc2c1 101688532 FRYMKINSHNJDKD-UWUNEBHHSA-N 439.475 4.581 30 1 IJEF COc1ccc([C@]23Cc4cc(C#N)ccc4[C@@H](O2)C2=C(CC4(CCCCC4)OC2=O)O3)cc1 102868610 CNLFSBKUOFGZFE-SQHAQQRYSA-N 443.499 4.968 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(Cl)nnc(Cl)c2c1 587886399 PDCLZFRCWNECLR-UHFFFAOYSA-N 439.129 4.954 30 1 IJEF COc1ccc(Cl)c2c1CCN[C@]2(c1ccc(C#N)cc1)c1ccc(C2OCCO2)cc1 963257382 JGZMJBRWCNTWJE-AREMUKBSSA-N 446.934 4.703 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)OCc1ccc(C(F)(F)F)cc1)=CCC[C@@]1(C)O[C@@H]21 1857744287 FRNUAKICEQLTOK-ZVVDCOBXSA-N 436.426 4.504 30 1 IJEF N#CCCCn1c(Cn2c(=O)n(-c3ccncc3)c3ccncc32)cc2cc(Cl)ccc21 1911585695 JIBLKDOXALQLGM-UHFFFAOYSA-N 442.910 4.542 30 1 IJEF N#Cc1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 95565634 NIIIAHQOCFDWKK-UHFFFAOYSA-N 426.560 4.975 30 3 IJEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2CO)c1 28347458 GZLGCYSBOHBCCK-MHZLTWQESA-N 434.499 4.629 30 1 IJEF N#Cc1cc(Oc2ccccc2-c2ccccc2)ccc1S(=O)(=O)Nc1ncns1 95582372 OIRDKGSIGYBVHL-UHFFFAOYSA-N 434.502 4.670 30 1 IJEF CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587878613 MLQYXOQASDIPDA-UHFFFAOYSA-N 426.141 4.508 30 1 IJEF COC(=O)c1ccc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893016 RCOMFFDEQULMBB-UHFFFAOYSA-N 444.236 4.509 30 1 IJEF C=CCCn1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)cc2)c2c(N)ncnc21 1857619193 OUPFTIQVVNNDJG-UHFFFAOYSA-N 445.527 4.608 30 1 IJEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=NO)[C@@]2(C)[C@@H]3CC[C@H]2[C@@H](C)OC(C)=O)C1 254096228 PWYZUSCUVUESPE-VDURKCJXSA-N 433.589 4.969 30 3 IJEF CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@@H]([C@H](C)C=O)C(=O)C=C12 26473609 HQTRGVTXQWSLRW-CYJWIWTFSA-N 432.557 4.522 30 1 IJEF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)c1cccc(-c2ccccc2)c1 29310932 FCBRDLHNEHOMLV-ISKFKSNPSA-N 444.556 4.660 30 1 IJEF CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](CO)CS/C(=N\c3ccc(C)cc3)N1CC2 261309333 SEPRMCYSVJLYRI-IHIDGZKUSA-N 426.582 4.735 30 1 IJEF C=CCN(C[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(=O)OCc1ccccc1 587574203 VVJFCRLWXLJCPZ-DHIUTWEWSA-N 445.471 4.547 30 1 IJEF N#C[C@H](C(=O)NCc1cccc(Cl)c1)c1nc2ccccc2nc1N1CCCCCC1 95582319 KOIANQKFVNUOAQ-IBGZPJMESA-N 433.943 4.587 30 1 IJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)ccc1OC 103995615 AYEZGXKGVFTEDE-DVSFFSCISA-N 431.554 4.808 30 1 IJEF CCS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C(C)C)ccc2F)c(C#N)c1 150040568 IPMZGTIZOICFFI-UHFFFAOYSA-N 449.511 4.546 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]cc(C(F)(F)F)c2c1 587891839 PVUXKGKQHZVFBO-UHFFFAOYSA-N 426.225 4.599 30 1 IJEF CCCCCCC[C@H](C(=O)OCC)[C@@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966792 ADBGWLPTMNMKCK-UZSYQUHHSA-N 445.934 4.972 30 1 IJEF C=C(C)[C@H]1Cc2c(O)c(O)cc(-c3cc(=O)c4c(O)c5c(cc4o3)OC(C)(C)C=C5)c2O1 13460526 RZVBVVYWXPJISY-QGZVFWFLSA-N 434.444 4.641 30 1 IJEF biogenic N#CN/C(=N/Cc1ccccc1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1 13796584 KEKQERHYRPEXLS-ZMOGYAJESA-N 439.519 4.807 30 1 IJEF Cc1c([C@H](C#N)c2cccc3ccccc23)nc(SCC(=O)c2ccccc2)[nH]c1=O 40767283 CSEQGKDAFGEBHP-OAQYLSRUSA-N 425.513 4.862 30 1 IJEF CCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@H](O)c1ccc([N+](=O)[O-])cc1 95587217 AZSDEYZBJXKJET-FCHUYYIVSA-N 436.549 4.899 30 1 IJEF N#Cc1cccc2c1CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2 101085480 FTLCEKKURIAOLR-UHGJSFDGSA-N 438.575 4.843 30 1 IJEF CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)CC(C)C)n(C)n1 103175098 WSJCJTIFNREPSX-UHFFFAOYSA-N 444.535 4.862 30 1 IJEF O=C1C(Cl)=C(NCCNc2c3c(nc4ccccc24)CCCC3)C(=O)c2ccccc21 299826392 FXNPZCDRGIBCKM-UHFFFAOYSA-N 431.923 4.645 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCCN2CCCCC2)cc1 587885886 FWDJVYJRNFVWFQ-UHFFFAOYSA-N 445.390 4.569 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1 587908138 URKTXGOUXZFAGS-UHFFFAOYSA-N 426.944 4.806 30 1 IJEF C[C@H](CCC(=O)O)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O 2356417010 NFHHCMZNOCPXHX-HXPDYFDESA-N 446.628 4.747 30 1 IJEF CC(C)=CCC[C@H](C)[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 2356490104 XCBBQSGRJITHQH-GLTBLYTASA-N 432.645 4.821 30 1 IJEF CO/N=C(\c1ccccc1/C=N/O[C@@H](C)c1ccc(Br)cc1)c1nccn1C 103194337 CGKKBPRQFSYZOX-TZBCCMRGSA-N 441.329 4.693 30 1 IJEF CC(C)N1CCN(C2=C(Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3C2=O)CC1 169303493 XLJPXPPTNQCRHQ-UHFFFAOYSA-N 444.362 4.722 30 1 IJEF N#CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(-c2cccs2)n1 587609150 BSGYEZIYHIMIIW-GBXCKJPGSA-N 443.484 4.934 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]1[C@H]2C 2356424371 SZLRXUPOQHFTJG-UYSMFOLYSA-N 428.613 4.605 30 1 IJEF C=C1[C@H]2C[C@H](O)C(C)=CC[C@H](OC(=O)CC)[C@H](C)[C@@H]3CC[C@@](C)([C@@H](OC(=O)CC)C2)[C@@H]13 2356580334 OWCBTQHCAJVNCT-MVWGZDFBSA-N 432.601 4.976 30 1 IJEF C=CCN(C(=O)[C@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)C1CCCCC1 27554320 VUVHXYJRHMPMHO-FQEVSTJZSA-N 433.036 4.693 30 1 IJEF CN(C(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C1CCCCC1 68573723 DWJKNZHMSXQMJY-SECBINFHSA-N 425.238 4.813 30 1 IJEF biogenic COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OCCCCOc1ccc(C#N)cc1 95555812 QCLFOMANMRBJIN-UHFFFAOYSA-N 449.551 4.786 30 1 IJEF Cc1cc(-n2c(SC/C(O)=N/Cc3cccs3)nc3nncc-3c2O)ccc1Cl 103934117 CYTFNNIZFMSOEI-UHFFFAOYSA-N 445.957 4.745 30 1 IJEF CCc1[nH]cc2c1NC1=C(C(=O)CNC1)[C@@H]2c1cccc(Sc2nc3ccccc3[nH]2)c1 204758300 ZDDITUPJXGNNKU-JOCHJYFZSA-N 441.560 4.588 30 1 IJEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2[C@H]3O 257510614 PEFVSALFOVYKAA-MOVCHAAHSA-N 444.656 4.772 30 1 IJEF endogenous,in-man CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C 2356640912 WDGGOKUICSKRHH-XQHBOZHESA-N 446.672 4.852 30 1 IJEF C=C(CC[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)C(C)C 2356788798 CMFURINKGNDZMC-IXEREPJTSA-N 448.688 4.691 30 1 IJEF C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4ccnn4)ccc2-3)cs1)COc1ccccc1 28641796 IVERCIRCDDKTSO-UHFFFAOYSA-N 449.539 4.780 30 1 IJEF C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)COc1ccccc1 28641965 FYAAXXKZZZOCHM-UHFFFAOYSA-N 449.539 4.780 30 1 IJEF O=C(CCCCC[C@@H](OCc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccccc1)NO 28956690 CBIANVGXIGULEA-LJQANCHMSA-N 438.446 4.685 30 1 IJEF Cc1ccc(-c2nnc3n2CC[C@@H](c2ccc(C#N)cc2)C3)cc1NC(=O)NCC(C)C 98185408 YWZDHHJMFIVCRR-HXUWFJFHSA-N 428.540 4.633 30 1 IJEF CCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@H]1N[C@H](CC)Cc2c1[nH]c1ccccc21 962942641 FZOZWKVJWQACMA-HOYKHHGWSA-N 446.400 4.880 30 1 IJEF CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@H]([C@@H](C)C=O)C(=O)C=C12 26470501 HQTRGVTXQWSLRW-JPBCMVQISA-N 432.557 4.522 30 1 IJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 104070710 PCKWJJWDXATDLU-GMQRBVGNSA-N 448.313 4.795 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(C)o1 104111608 RZJSZWJGUPWIQT-JNTPXALESA-N 441.524 4.917 30 1 IJEF CCCCO[C@@H]1CC([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)=NO1 169327083 UXMTYWXLQZWVAM-DRFUPREBSA-N 443.584 4.830 30 1 IJEF CC#Cc1cncc(-c2cc3c(cc2C)CC2(CCC(OC)CC2)[C@@]32N=C(C)C(N)=N2)c1 210662582 FGCFYPLYGHWAIM-IOQAHRNWSA-N 426.564 4.544 30 1 IJEF Cc1c(Cc2ccccc2)c(=O)n2c3ccccc3n(CC[C@@H]3CCCCN3C)c2c1C#N 473125783 YIMOVOMAUJHSCP-QFIPXVFZSA-N 438.575 4.900 30 1 IJEF N#Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1N1CCCCC1 587593166 JQFBJCSADRGFOH-ZEQKJWHPSA-N 426.472 4.957 30 1 IJEF Cc1c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1-c1ccc(C#N)cc1 587764121 OEHPPNNBSYALQS-MCMMXHMISA-N 439.332 4.752 30 1 IJEF CCCCNS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C(F)(F)F)c1 587913758 GBOPZNFMMSNKJQ-UHFFFAOYSA-N 445.890 4.846 30 1 IJEF COc1ccc(Cl)cc1C#Cc1nc(Br)ccc1I 587917296 GLRHEKLHDCXJPK-UHFFFAOYSA-N 448.485 4.511 30 1 IJEF CO[C@@H]1C[C@@H]2C(C)=CC(=O)[C@@H](C(C)C)[C@@H]2C=C(C)[C@@]2(OC(=O)C=C(C)C)C=C[C@@]1(C)O2 2356803264 WWSNMSHWGHXXDQ-JRYYAGGOSA-N 428.569 4.936 30 1 IJEF C/C(=C\CC[C@]1(C)O[C@@H]1C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 14454972 SPZXMDFSIVOCCT-ULWDUUAYSA-N 426.509 4.741 30 1 IJEF CC[C@@H](C)c1cc(C(=O)N(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(C)=O)n(C)n1 103280542 OIZMVUYOPOJCGY-QGZVFWFLSA-N 430.508 4.786 30 1 IJEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 257521917 QISGCNZPAGFKFT-XYGACHEMSA-N 442.552 4.959 30 1 IJEF endogenous,in-man COc1cc([C@@H](CC=C(C)C)OC(=O)C=C(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299833306 RMKGHYFVGRQVJY-HDMPLPGLSA-N 428.485 4.537 30 1 IJEF FC(F)(F)c1nn(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c2c1CCCC2 587119364 BYVGMDZAQRRFPH-UHFFFAOYSA-N 439.310 4.754 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCc2cccnc2)c1 587882255 RBIFRBLYQDTRHS-UHFFFAOYSA-N 425.315 4.678 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Cl)nc(C(F)(F)F)c1 587892045 WXJBFIJVCYDQLR-UHFFFAOYSA-N 435.660 4.965 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1C 587918251 IZBSBZQDMAQNCZ-UHFFFAOYSA-N 425.937 4.535 30 1 IJEF COC(=O)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C 2356853491 RGRQNEBYOCTLBK-NULXOICTSA-N 440.580 4.817 30 1 IJEF Cc1cc(N(CCC#N)CCC#N)ccc1/C=C1\N=C(/C=C/c2ccccc2)OC(=O)N1 1629738 ZQLVUHYJQDNSCP-FKECCLLJSA-N 425.492 4.779 30 1 IJEF N#C[C@@H](C(=O)NCc1cccc(Cl)c1)c1nc2ccccc2nc1N1CCCCCC1 95582318 KOIANQKFVNUOAQ-LJQANCHMSA-N 433.943 4.587 30 1 IJEF N#Cc1cc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2cc1C#N 587178657 IARSZUFQBONFTQ-UHFFFAOYSA-N 438.150 4.597 30 1 IJEF Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(O[C@H](C)C(F)(F)F)c(C#N)c2)n1 38157805 OAASHPFCLSUXGB-CYBMUJFWSA-N 445.397 4.931 30 1 IJEF C#CCN(Cc1nc2cccc(C#N)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193209 FMLNVXVXSQXPLQ-UHFFFAOYSA-N 432.483 4.819 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2ccc(Cl)cc2[N+](=O)[O-])N1 587693752 FGMXRAGRTSARTQ-IYYXKQCESA-N 441.684 4.708 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356609314 VCEIEQKXIVAQBX-MWJFTINWSA-N 430.629 4.685 30 1 IJEF Cc1cccc(C#Cc2cccc(OC(=O)c3cccc(I)c3)c2)n1 28362509 WHDVYPZXLIVZEV-UHFFFAOYSA-N 439.252 4.614 30 1 IJEF C=C[C@H]1C[N+]2(CC(=O)c3ccccc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 28823478 LUTQRSGQMUCMGK-FAKWLBJJSA-N 443.567 4.571 30 1 IJEF Cc1c(Nc2c(C#N)cncc2-c2cccc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12 45316296 AJWYNSXOWAWFRT-UHFFFAOYSA-N 436.563 4.901 30 1 IJEF COc1cccc2c(/C=C/C(=O)c3cc(Br)cc(C(=O)O)c3O)cccc12 66078046 MDFNJCSFLCPRHL-CMDGGOBGSA-N 427.250 4.911 30 1 IJEF FC(F)(F)c1cc(C2CC2)n(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)n1 587117689 IKJFEJCMIUHQMO-UHFFFAOYSA-N 425.283 4.753 30 1 IJEF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1 587239919 BVEAUSZEAGOFII-UHFFFAOYSA-N 429.274 4.917 30 1 IJEF Cc1cc(C)c2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(C#N)c(N)nc1O2 587511621 QTSCIKZMIJCKOT-MHZLTWQESA-N 437.499 5.046 30 1 IJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](/C(=N/N)c2ccccc2)(c2ccccc2)N1 587747446 QMXHAPLCKFGBST-NAYPEAEKSA-N 438.344 4.729 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncccc1OCc1ccccc1 587889791 YJYKJSIXFOGUAW-UHFFFAOYSA-N 425.315 4.678 30 1 IJEF C=C1CCC[C@H](C)[C@H](OC(C)=O)CC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@H]2OC(C)=O 2356489754 IXEOVPVVFOJDJQ-ONBGHEQXSA-N 446.584 4.910 30 1 IJEF C=C(CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(COC(=O)CCC(=O)OC)CC[C@H]1C)C(=O)OC 2356654304 QBWHLZOQBNWWSU-WQTPVJRFSA-N 434.573 4.771 30 1 IJEF CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)c(C)c1 104009575 IUFWRXLZRPESES-MOBKVPTQSA-N 432.451 4.554 30 3 IJEF CCOC(Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)OCC 587882996 QYEOXZXPEVFJIM-UHFFFAOYSA-N 434.363 4.645 30 1 IJEF N#CC1(c2ccccc2F)CCC2(CC1)N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962964185 JLHBVCKHBHARPR-YTXWROIDSA-N 434.845 4.587 30 1 IJEF COc1ccc(C)c(Nc2c(C#N)cnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1 13559851 YQWRDEHPSFGGHV-UHFFFAOYSA-N 446.551 4.896 30 1 IJEF 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(F)cc1 19723266 VTCZHDRRMPJKNI-BLAKKCAZSA-N 429.488 4.621 30 1 IJEF CCc1cc([C@@](C#CC2CC2)(OCc2c(F)cccc2F)C(F)(F)F)c(=O)[nH]c1C 26838618 LXMKHFOOUFIQNM-OAQYLSRUSA-N 425.397 4.912 30 1 IJEF CC(C)(Oc1ccc(C#N)cc1)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27758353 HFMOTQLJYSDUDP-XDWBNTDTSA-N 436.508 4.652 30 1 IJEF CCOC(=O)c1cccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)c1 28701788 UIJRLXLOQCHECQ-GOSISDBHSA-N 429.517 4.643 30 1 IJEF O/N=C(/c1cccnc1Oc1cccc(C(F)(F)F)c1)N1CCN(C2CCCC2)CC1 72180807 NZYCSFNASXBDKQ-OOAXWGSJSA-N 434.462 4.589 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(Cl)cc1 82230930 JPFVQVLJKWOCFG-CGBFJRLDSA-N 431.916 4.745 30 1 IJEF CCCCCCCCS(=O)(=O)Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12 84731063 YXFRXGMTQARJCO-UHFFFAOYSA-N 434.587 4.917 30 1 IJEF COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2NC2CCCCCC2)c1 95582592 ZYXNFQLXPYQVIA-OAQYLSRUSA-N 443.551 4.697 30 1 IJEF CN1C(=O)/C(=C(/S)N(C)c2ccc(Br)cc2)C(=O)c2cc(Cl)ccc21 101260978 VKLJNYBWNTWOAT-OBGWFSINSA-N 437.746 4.539 30 1 IJEF O=C1CCCC2=C1[C@H](c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]c(C(=O)O)c1N2 118721993 WRNRMZJJSTUZHL-SFHVURJKSA-N 446.488 4.898 30 1 IJEF C#CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)O)[C@@]2(C)CC[C@@H](O)C[C@H]12 118919879 FLQZMKNYBMRYOS-LGPZTRHMSA-N 430.629 4.727 30 1 IJEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]2(O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@@H]3O 255258494 PEFVSALFOVYKAA-HXPFJBHASA-N 444.656 4.772 30 1 IJEF N#Cc1cc(F)ccc1-c1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2[nH]1 587158589 OZYHYJPAGWDZCJ-UHFFFAOYSA-N 426.860 4.695 30 1 IJEF N#CC[C@]1(c2ccc(Br)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612614 KCUBCRUUQCLVFU-FXAWDEMLSA-N 442.290 4.987 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C(=N/N)c2ccccc2)(c2ccccc2)N1 587747450 QMXHAPLCKFGBST-QSCAQHFNSA-N 438.344 4.729 30 1 IJEF C=C1CCC=C(C)CC[C@@H]2C([C@H](CC=C(C)C(=O)OC)OC(C)=O)=CO[C@H](OC(C)=O)[C@H]12 2356668002 ZNXIARVFOPZBNI-JVICHNFNSA-N 446.540 4.540 30 1 IJEF C[C@@H](c1ccc2ccccc2c1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13472973 HJQAHFSQODKSPR-IGUJJWBZSA-N 446.572 4.783 30 1 IJEF 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)O)C[C@@H](O)C[C@@H]1O 29548414 WFZKUWGUJVKMHC-SCZWKXQFSA-N 432.645 4.676 30 1 IJEF CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N)c(F)cc43)CC2)[C@H]1c1ccccc1 101678594 KOIGSPGBVAOKRC-SVMVAKDDSA-N 448.498 4.796 30 1 IJEF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cc2N1 587127248 UQXGODOULBIARR-UPONEAKYSA-N 440.298 4.783 30 1 IJEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cc(C(C)=O)oc12 587886536 JZIDDPPYUPYBMG-UHFFFAOYSA-N 430.287 4.661 30 1 IJEF CCCCNC(=S)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1 1857609946 KVYMLVRAXKHWAC-IWGRKNQJSA-N 426.532 4.991 30 1 IJEF C=C[C@@H](O)C#CC#C[C@@H](/C=C\CCCCCCC)OC(=O)/C=C/c1ccc(O)c(OC)c1 1857648261 OECWBZDIEAHTKW-LCQATBFKSA-N 436.548 4.796 30 1 IJEF C=C(C)[C@H]1COc2c(C)cc(O)c(C(=O)c3c(OC)ccc4c3OC(C)(C)C=C4)c2[C@@H]1O 2356855813 RTKQIIFTWBXBNL-OPAMFIHVSA-N 436.504 4.743 30 1 IJEF N#Cc1c(Cl)c(Cl)c(C(C(=O)c2ccc(F)cc2)=C2NCCCN2)c(C#N)c1Cl 45339482 BVMXNRISHGJRED-UHFFFAOYSA-N 449.700 4.664 30 1 IJEF COc1ccc(-c2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2N)cc1OC 73198369 RUARNOMTHBPSMP-UXBLZVDNSA-N 449.503 4.875 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(Cl)cc1 82230929 JPFVQVLJKWOCFG-HKAUBZDHSA-N 431.916 4.745 30 1 IJEF O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(O)c(C#Cc3ccc(F)cc3)cc2N1 101383332 RFKFAFMEFPSHAN-UHFFFAOYSA-N 436.446 4.580 30 1 IJEF O=C(NCCc1ccccc1)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 102973786 YONQHKIKQHKVGQ-UHFFFAOYSA-N 430.891 4.601 30 1 IJEF C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@H](O)C[C@H]3[C@@H](OC(=O)CCC)O[C@@H](OC(C)=O)[C@@]23CC[C@H]1C 238786921 PPMBXKDPXYHOGH-OOKDAMMCSA-N 448.600 4.907 30 1 IJEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2oc(C(C)=O)cc2c1 587890297 ZKEMETDTMAYBIW-UHFFFAOYSA-N 430.287 4.661 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)Nc1ccc(F)cc1F 587916136 CWXSICOKOWNQTB-UHFFFAOYSA-N 433.863 4.827 30 1 IJEF Cc1cccnc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 95581387 OJJRRRDMJLVNIU-UHFFFAOYSA-N 448.529 4.978 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])c2nccc(Cl)c2c1 587886194 GHOQLIQNVJXMQL-UHFFFAOYSA-N 448.693 4.814 30 1 IJEF COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#Cc1cnco1 1857547153 ZKKVUOTUBHLPJG-BJKOFHAPSA-N 443.547 4.935 30 1 IJEF CC(C)N(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1 1911579141 JVCQXJCACOCTST-UHFFFAOYSA-N 434.336 4.898 30 1 IJEF N#Cc1cnc2ccc(NCCN3CCOCC3)cc2c1Sc1ccc(F)c(Cl)c1 28604184 XANONFHPKVXODH-UHFFFAOYSA-N 442.947 4.794 30 1 IJEF N#Cc1ccc(Nc2nc(N)nc(Oc3ccc4cc(Br)ccc4c3)n2)cc1 40866056 MXOZTCTUTVCJRT-UHFFFAOYSA-N 433.269 4.777 30 1 IJEF COc1ccc(CO/C(O)=C2\C(C)=NC3=C(C(=O)CCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1 103544729 SPFWWFARPCWRQS-PNNQIPOWSA-N 449.503 4.961 30 1 IJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccc(Cl)cc1)=CCC[C@@]1(C)O[C@@H]21 1857552152 IYXHIIHHLYSCGY-CEAKVZOGSA-N 428.912 4.652 30 1 IJEF CC(C)C[C@@H](O)[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@]1(C)O 2356409556 LPQCXVDOCZNPBE-INBAAWRNSA-N 430.629 4.526 30 1 IJEF C=C(C)[C@H]1CC2=C(Oc3c4c(cc(O)c3[C@@H]2O)OC(C)(C)C=C4)c2c(O)cc(O)c(O)c21 2356415834 YQAJGTHXSBVKOO-XUSGNXJCSA-N 436.460 4.594 30 1 IJEF C=C1CC[C@@H]2[C@](C)(CC[C@H](OC(C)=O)[C@]2(C)C(=O)OC)[C@H]1CC[C@@H](C)CCOC(C)=O 2356677333 PHPMYGWKQZJPMD-VBJQAELQSA-N 436.589 4.849 30 1 IJEF C=C(Cl)CSc1nnc(CCNC(=O)c2ccc(C)cc2)n1-c1ccc(F)cc1 11784149 JXSUABGJINVRPX-UHFFFAOYSA-N 430.936 4.532 30 1 IJEF COc1ccc(-c2cn(-c3cccc(C(=O)/C=C/c4ccc(OC)c(O)c4)c3)nn2)cc1 71332837 CZTJHLZEZXRKLX-WUXMJOGZSA-N 427.460 4.553 30 1 IJEF N#Cc1sc(CCCNc2nc(-c3ccc(Cl)cc3Cl)cn3ccnc23)nc1N 96167595 WAPSSMORZTYDSG-UHFFFAOYSA-N 444.351 4.658 30 1 IJEF COc1cc(C(=O)OC[C@H](C)CC2=C(O)C(=O)c3ccccc3C2=O)c(O)c2ccccc12 101013057 GBGSRKSUJQDTJH-CQSZACIVSA-N 446.455 4.628 30 1 IJEF COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)N(C(=O)OC(C)(C)C)CC3)CC2 101100044 VZZJAZOBBQGWCX-WGOQTCKBSA-N 437.540 4.720 30 1 IJEF COc1ccc([C@@](C#N)(CCCN2CCN(c3ccccc3F)CC2)C(C)C)cc1OC 299836867 IEOIAFRLSPTDBB-AREMUKBSSA-N 439.575 4.863 30 1 IJEF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cc2N1 587127245 UQXGODOULBIARR-KBUNVGBDSA-N 440.298 4.783 30 1 IJEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356738742 WWJJKDQPDURSCE-GHDJQMQTSA-N 444.656 4.820 30 1 IJEF C[C@](C#N)(COc1ccc(Cl)cc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1 29044206 OWSFXMCYAKOQRU-KRWDZBQOSA-N 433.213 4.983 30 1 IJEF C[C@@H]1C(=O)Nc2cccc3ccc(cc23)Oc2cc(ccc2C#N)Cn2cncc2CN1C 29488708 BAQAZCQBLRUMRU-QGZVFWFLSA-N 437.503 4.521 30 1 IJEF COc1cc(C(=O)/C=C\Nc2ccc3[nH]ccc3c2)c(Br)c(OC)c1OC 84739252 UOWXWERSRFNSMQ-CLFYSBASSA-N 431.286 4.765 30 1 IJEF CSc1ccc(/C=C(/C(=O)NCCCCCCC(=O)NO)c2ccc(F)cc2)cc1 96167590 UWOLQCFZNNRZKN-LTGZKZEYSA-N 430.545 4.660 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(C)o1 104111710 CUIQJJZVRUSNJV-PDJOWERCSA-N 427.497 4.527 30 1 IJEF C=C(C)COCCNc1ccc([C@]2(C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962731982 VNBGIUVALYEQID-GGAORHGYSA-N 432.486 4.600 30 1 IJEF N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1O[C@@H](C(=O)O)c1ccccc1Cl 13558039 JVABDLCJTCTTMD-JOCHJYFZSA-N 437.835 4.724 30 1 IJEF O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc3ccccc3c2)cs1 38226043 MWYBZEVDXGIDDC-HKOYGPOVSA-N 432.461 4.967 30 1 IJEF CCCC1=Nc2n[nH]cc2[C@@H](c2cccc(C#N)c2Br)[C@H]1c1nnc(C)o1 58538537 MTNHAYCOSXUGSX-CVEARBPZSA-N 425.290 4.537 30 1 IJEF CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C=O)cc3)C[C@@]21C 82158374 QGOPHAULKWSGPS-GCNJZUOMSA-N 443.587 4.933 30 1 IJEF Cc1ccc(Cn2cc(CO/N=C/c3c(-c4ccccc4)nc4c(C)cccn34)nn2)cc1 96922593 WEHJTUUNJBJXQJ-JFLMPSFJSA-N 436.519 4.809 30 1 IJEF COc1cc2c3c(c1)O[C@@](C)(/C(Cl)=N/Nc1ccc(Br)cc1)[C@@H](C2)C3=O 587420450 WULXDLJFGCYXQW-CYNFNKLSSA-N 435.705 4.628 30 1 IJEF C#CCOc1c(CC=C)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587794769 PRALPJBBBXYQTH-PEBXRYMYSA-N 444.344 4.961 30 1 IJEF CC(=CCC[C@@]1(C)O[C@@H]1C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 2356405421 SPZXMDFSIVOCCT-PUAOIOHZSA-N 426.509 4.741 30 1 IJEF C=C(C)[C@H]1COc2c(C)cc(O)c(C(=O)c3c(OC)ccc4c3OC(C)(C)C=C4)c2[C@H]1O 2356855814 RTKQIIFTWBXBNL-ZHRRBRCNSA-N 436.504 4.743 30 1 IJEF C[C@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)nc2N1 13426342 VGXCVJYJBDMTEG-COPLHBTASA-N 448.543 4.625 30 1 IJEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2F)c2cccc(OC)c12 102056411 GQTBTMKXDQSHQA-GRSHGNNSSA-N 431.847 4.678 30 1 IJEF COc1ccc([C@@H](c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)N2CCNCC2)cc1 587906211 UVEZVACDVQLGED-HHHXNRCGSA-N 446.978 4.752 30 1 IJEF COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1OCCCN1CCC(C)CC1 1857633812 GCZZVDUCNAJMEU-UHFFFAOYSA-N 431.540 4.754 30 1 IJEF C=C[C@H](O)C#CC#C[C@@H](/C=C\CCCCCCC)OC(=O)/C=C/c1ccc(O)c(OC)c1 1857656850 OECWBZDIEAHTKW-NHYXMWTMSA-N 436.548 4.796 30 1 IJEF C=C[C@H]1C[N+]2(CC(=O)c3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 28823476 LUTQRSGQMUCMGK-OCVNTPRHSA-N 443.567 4.571 30 1 IJEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@](C)(O)CO 64624521 GDIBDBUYVICGLY-WCIRYHNTSA-N 432.645 4.677 30 1 IJEF in-vitro C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)Nc5ccc(F)cc5)[C@H]4CC[C@]3(C2)[C@@H]1O 101687260 WZBMHZHKXSXVOJ-DHWOETJDSA-N 442.575 4.610 30 1 IJEF O=C1c2ccc(/N=C/N3CCCCC3)cc2C(=O)c2ccc(/N=C/N3CCCCC3)cc21 149793528 OJQPGPKSHVEUCC-XUIWWLCJSA-N 428.536 4.753 30 1 IJEF COCOc1cc(OC)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(O)c1CC=C(C)C 218607153 LWYUXSFNQAWLAS-XYOKQWHBSA-N 427.453 4.697 30 1 IJEF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cc2N1 587127246 UQXGODOULBIARR-KGFZYKRKSA-N 440.298 4.783 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](O)c2ccc(F)cc2)cc1 587896433 UCRXECVROLPUHY-XMMPIXPASA-N 442.317 4.925 30 1 IJEF C[C@H]([C@@H](O)C[C@@]1(C)OC1(C)C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 2356446892 RPCWUNDQUXNHLA-TUJQWFPWSA-N 442.640 4.836 30 1 IJEF CCCCCCCCC=CC=CC=C[C@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O 2356554101 KRTWHKZMWCZCIK-ACRUOGEOSA-N 441.634 4.535 30 1 IJEF CC=C(C)C(=O)O[C@H](C[C@]12[C@@H](O)O[C@H](C[C@H]1C)[C@]1(C)[C@@H]2CC[C@H]2O[C@]21C)c1ccoc1 2356753362 RKAHMZRIDIUDEY-WZTVVNJYSA-N 430.541 4.537 30 1 IJEF C=C[C@@H](O)c1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C 13494055 OPWIFDZZFLDQTK-OAHLLOKOSA-N 429.307 4.993 30 1 IJEF COCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C(C)C)[nH]1 150053584 YBMBMXRLADBZRF-UHFFFAOYSA-N 443.551 4.633 30 1 IJEF C[C@H]1c2ccoc2C[C@H]2[C@H]1[C@H]1O[C@H]1[C@@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]21C 199331268 JUGDFKRNCFZTTL-BDCBLAQWSA-N 436.548 4.736 30 1 IJEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](OC(C)=O)C(=C)[C@@H]23)[C@](C)(OC(=O)CCC)CCC1=O 2356417528 DJZHFDSQOGZEDW-FMUTZZKSSA-N 446.584 4.561 30 1 IJEF NCC/N=C1\C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 27083427 MDUAIDAOLDTZBB-JETKTOLISA-N 434.754 4.966 30 1 IJEF O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Br)cc2)c1O 66074349 NLSDWOOWOBCRKL-ZZXKWVIFSA-N 426.060 4.512 30 1 IJEF COc1ccc(/C(C)=N/OCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1 299849708 GMMSBTRWDLEUBP-OFKQFRERSA-N 445.273 4.696 30 1 IJEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587086581 DMQJTJVENWROOL-UHFFFAOYSA-N 446.172 4.544 30 1 IJEF Cc1cc(OCc2cnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)ccc1C#CCO 621485752 JNHNYXKTWRWION-XMMPIXPASA-N 431.561 4.699 30 1 IJEF C/C(=N\N=C1/C(=O)OC(c2ccccc2)=C1C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 6041687 PIMDCIAGRLOXJQ-DCDLWSLLSA-N 439.427 4.611 30 1 IJEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 14449593 QISGCNZPAGFKFT-LKLYCGAKSA-N 442.552 4.959 30 1 IJEF endogenous,in-man CCCCCCOC[C@@]12C[C@@H]3[C@H](C)C(=O)C[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 27079419 BKZCWAIQCBLYOI-OFUZTXAKSA-N 430.585 4.687 30 1 IJEF CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccncc4C#N)no3)ccc21 40973182 XFIKTRAACXFYRM-UHFFFAOYSA-N 436.475 4.702 30 1 IJEF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 53295043 REKAKFFQQADEAC-NDXFPMTRSA-N 428.613 4.893 30 1 IJEF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCCC2)nc1-c1ccc(C#N)cc1 82159450 LUPUESZEEDYROC-UHFFFAOYSA-N 425.536 4.586 30 1 IJEF O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Cl)cc21 299820842 CZUVAEIXYHQYSW-RMLRFSFXSA-N 441.922 4.817 30 1 IJEF COc1cc(C(=O)OC(C)(C)C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878507 IECRICIDNARBCI-UHFFFAOYSA-N 448.346 4.668 30 1 IJEF CC(C)CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587880739 AKERJGKRTGYDGE-UHFFFAOYSA-N 448.346 4.827 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)COc2ccc(C=O)cc2OC)cc1 587906550 KJHFBIYJGXEXMK-UHFFFAOYSA-N 449.890 4.587 30 1 IJEF COc1ccc2c(c1OC)[C@@]1(C(=C(SC)SC)C(=O)c3ccccc31)N(C)[C@@H](C)C2 962636620 SREXQRMWVNGCGW-BSEYFRJRSA-N 441.618 4.958 30 1 IJEF C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(C3=CC=NCC3=O)nc2c1 1857754837 FJQCAHARIQUXOF-NSHDSACASA-N 444.274 4.578 30 1 IJEF COc1c([C@@H](O)CC(C)C)ccc(Oc2c(O)cc(C)cc2C=CC(C)=O)c1C(=O)O 2356465325 NMZWNWHEKBSQRW-SFHVURJKSA-N 428.481 4.881 30 1 IJEF COc1cc(/C=N/N=c2/[nH]c(-c3ccc(Cl)cc3)cs2)cc(Br)c1O 44965540 JXWCVHWRPIREDC-DNTJNYDQSA-N 438.734 4.808 30 1 IJEF C=C1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118937227 VCEIEQKXIVAQBX-QWPQASQHSA-N 430.629 4.685 30 1 IJEF endogenous,in-man Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1nc2cnccc2[nH]1 150179702 RAXMGKQJZFOAFY-UHFFFAOYSA-N 436.519 4.901 30 1 IJEF C#CCOc1c(CC=C)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587796696 UNRBPGJPZXISTF-FPTDNZKUSA-N 444.344 4.961 30 1 IJEF CCCNc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587893396 RJSSTYIDGSWOCU-UHFFFAOYSA-N 438.286 4.573 30 1 IJEF COc1ccc2c(c1)c(=O)c1ccccc1n2C/C(O)=N/c1ccc(Br)cn1 9490784 KGPLLZZHPVSBJY-UHFFFAOYSA-N 438.281 4.609 30 1 IJEF C=C(CC/C=C(\C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O)[C@H](C)O 14454978 YBGLCEKFZBMXSA-KGZWWPETSA-N 426.509 4.501 30 1 IJEF biogenic,in-vitro CO[C@]1(C(C)C)C=C2C(=O)C[C@@]3(C)[C@](C)(COC(=O)CCC(=O)O)CCC[C@]3(C)[C@H]2CC1 45367216 NASOHMFLGZORKU-CIHKHTDDSA-N 448.600 4.948 30 1 IJEF CCOC(=O)C[C@]1(c2cccc(C#N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339159 RNHMVWYVTKPCBJ-AZGAKELHSA-N 445.446 4.611 30 1 IJEF CC(=O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(Cl)cccc21 587888630 PAXBHWSIZXZJCF-UHFFFAOYSA-N 433.722 4.972 30 1 IJEF CC1(C)C=C2C(=O)c3cc(C4=CC(=O)C5=CC(C)(C)C[C@H]5[C@]4(C)O)ccc3[C@@](C)(O)[C@H]2C1 2356422385 BEHNMHOVZNDIMO-JGZRHYTASA-N 432.560 4.753 30 1 IJEF C=C1[C@H]2CC[C@]3([C@@H](C2)[C@@]2(C)CCC[C@@](C)(C(=O)OC)[C@H]2C[C@H]3OC(=O)C=C(C)C)[C@@H]1O 2356634512 GJBZMWJNVIFUKU-ZTPYTWGJSA-N 430.585 4.587 30 1 IJEF N#Cc1ncc2cc(COc3cccc(CCC(=O)O)c3)n(CCC3CCCCC3)c2n1 40933883 UHQGMIAMZZAVQJ-UHFFFAOYSA-N 432.524 4.870 30 1 IJEF CC(C)CCC#C[C@@H](O)[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 100939242 KBPRQNVYXNBBKV-BAHHUMDYSA-N 426.597 4.712 30 1 IJEF Cc1cc(C#Cc2nc3c(Br)ccc(Br)c3[nH]2)ccc1[N+](=O)[O-] 587262315 PKAOHLIYYMJDBC-UHFFFAOYSA-N 435.075 4.704 30 1 IJEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1 587891457 FQDYQAIIROLOTK-UHFFFAOYSA-N 444.236 4.509 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 587893195 WSBBKBHIBWSFPG-UHFFFAOYSA-N 445.224 4.825 30 1 IJEF N#CC[C@@]1(c2cccc(I)c2)NCCc2c(Cl)cc(Cl)cc21 963116027 BOXZVNWSMZIQSA-KRWDZBQOSA-N 443.115 4.901 30 1 IJEF O=C1C(O)=C([C@@H](c2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21 1772644417 QPLNBFKLMLCLQL-LJQANCHMSA-N 442.398 4.661 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@](C)(O)CO 2356432584 GDIBDBUYVICGLY-OYZLXAQTSA-N 432.645 4.677 30 1 IJEF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(NCc3ccccc3)nc2-c2ccc(C#N)cc2)C1 82158781 NWEFSDOLBKHTAH-OALUTQOASA-N 425.536 4.745 30 1 IJEF O=C(CCCCCCNC(=O)c1ccc(N(c2ccccc2)c2ccccn2)cc1)NO 118362695 LUTAVMMMGYGVCM-UHFFFAOYSA-N 432.524 4.737 30 1 IJEF C[C@@H]1CCCc2c1nc(NC(=S)NC(=O)c1ccccc1)c(C#N)c2-c1cccn1C 169403758 DTIHAKOTDFNCCR-OAHLLOKOSA-N 429.549 4.525 30 1 IJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1OCC(C)C 587880629 VBZNZHJIJCREEA-UHFFFAOYSA-N 449.334 4.955 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Br)cc1Cl 587889420 JXDZACIZBVOXMU-UHFFFAOYSA-N 432.532 4.515 30 1 IJEF C#CCN(Cc1ccc2cccc(O)c2n1)[C@@H](C#N)CC1CCN(Cc2ccccc2)CC1 1772645792 MFWCFENQSTYMSU-AREMUKBSSA-N 438.575 4.570 30 1 IJEF COc1cc(C(=O)c2nc(Nc3ccc(C#N)cc3)nc3ccsc23)cc(OC)c1OC 1857564628 LOSZSAKGLIVXAL-UHFFFAOYSA-N 446.488 4.563 30 1 IJEF C=C(C)[C@@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)-c2c(O)cc(OC)c(O)c21 13373228 JBNMCXJOVKMBOP-ZDUSSCGKSA-N 448.471 4.985 30 1 IJEF biogenic O=C1CCCC2=C1[C@H](c1cccc(C(F)(F)F)c1)N=C(Nc1nc3ccccc3o1)N2 66122947 QGQMIHWPNDPNKR-IBGZPJMESA-N 426.398 4.966 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(Br)o2)N1 587681926 LOKPDIUKIMVBOJ-FVMDXXJSSA-N 428.099 4.635 30 1 IJEF C=CCN(C[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)C(=O)OCc1ccccc1 587741104 LRLWBQJKLZKPAC-QVKFZJNVSA-N 447.348 4.988 30 1 IJEF CC(=CCC[C@@]1(C)O[C@H]1C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 2356405419 SPZXMDFSIVOCCT-IVCQMTBJSA-N 426.509 4.741 30 1 IJEF NC(N)=NCCCOc1ccc(CNc2nc3ccc(Oc4ccccc4)cc3s2)cc1 43023930 MUUCYPTYMLYWFJ-UHFFFAOYSA-N 447.564 4.743 30 1 IJEF CCOC(=O)C1=C(c2ccoc2)c2ccc(OCCCc3ccccc3)cc2C1=[N+](C)[O-] 169720123 XNTMLZUPHJCKBD-UHFFFAOYSA-N 431.488 4.599 30 1 IJEF CN1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)c(C#N)c3nc4ccccc4n23)CC1 1772638394 RLNRUNLCWSTSCC-UHFFFAOYSA-N 435.453 4.797 30 1 IJEF CC(=CCC[C@]1(C)O[C@@H]1C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 2356405418 SPZXMDFSIVOCCT-CPJLOUKISA-N 426.509 4.741 30 1 IJEF N#Cc1c(O)nnc(-c2ccc(Br)cc2)c1-c1ccc(Br)cc1 17174698 NNTMDFBMVJEDKC-UHFFFAOYSA-N 431.087 4.913 30 1 IJEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccccc1I)CC2=O 587472673 UTNIMRHHDZYRTN-FQEVSTJZSA-N 447.272 4.724 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](C(=O)O)C2CCC2)cc1 587884882 RPEULASNHSUHMT-JOCHJYFZSA-N 430.331 4.672 30 1 IJEF N#C[C@]1(c2cccc3ccccc23)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926884 NRTWYGVZIWOEHB-AHKZPQOWSA-N 436.467 4.704 30 1 IJEF N#CC[C@]1(c2cncc(Br)c2)c2ccsc2CCN1Cc1cccnc1 962996440 JTFVTCHARKRUEL-FQEVSTJZSA-N 425.355 4.516 30 1 IJEF Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccnc2)cc1 104005994 WDEARBKXCOTMKC-SBXHHDGASA-N 437.499 4.536 30 3 IJEF COc1cc2c(cc1OC)[C@H](/C(O)=N/Cc1cccs1)[C@@H]1c3ccccc3CCN1C2=O 8661699 ZCJRLCHDMSXUGJ-GOTSBHOMSA-N 448.544 4.759 30 1 IJEF COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C(C(C)=O)[C@H](C=O)[C@@]3(C)C(=O)C[C@@H]12 49053323 FSJDOSKYUBIXLN-OIQDPBBISA-N 442.596 4.718 30 1 IJEF CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc(F)c2)N/C1=N\Cc1cccc(C(F)(F)F)c1 66136282 HTWXSWFRJBHKST-HXUWFJFHSA-N 449.448 4.814 30 1 IJEF CCC(=O)O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 72109079 QPJPTWSSOOHLOG-YYADALCUSA-N 447.292 4.869 30 1 IJEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(F)cc1 82231060 JCOOCMZIZQCKNS-QUBKAYKWSA-N 441.499 4.765 30 1 IJEF C/C(C(=O)CC[C@@H](C)CO)=C1/C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 169621795 LHUOFJIUXKOLAO-YKXPSBIHSA-N 428.613 4.783 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(C)(C)C=O)=CC(=O)c1ccccc12 587826157 GYLGKMCMOHIJDC-JCQPUDPBSA-N 442.328 4.714 30 1 IJEF C[C@@H]1CC(C)(C)OB(c2ccc([C@@]3(C)c4ccsc4CCN3Cc3cccn3C)cc2)O1 962372730 JLSMZBAMMRDZQO-BCHFMIIMSA-N 448.441 4.708 30 1 IJEF CCN1/C(=C/c2c(N/N=C/c3cc(C(C)(C)C)ccc3O)c(=O)c2=O)Sc2ccccc21 1857639293 BNIIOSMIDJCKFB-UGAQXDGESA-N 447.560 4.662 30 1 IJEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@@H](O)C(=O)C(C)(C)O 2356374995 LYVJVKJTSXESPC-UXGAWSGXSA-N 430.629 4.884 30 1 IJEF O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1 98082506 OEFAPXWPXCJYFF-VGOFMYFVSA-N 429.501 4.895 30 1 IJEF COc1ccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)cc1 103175660 UCGNGTYEADAFMI-LIMNOBDPSA-N 446.838 4.900 30 1 IJEF C=CCc1cccc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c12 586956239 BAGBSAFKAXYSRW-UHFFFAOYSA-N 445.544 4.718 30 1 IJEF CC(C)(C)OC(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883830 ABHZUMLDXFSKGV-UHFFFAOYSA-N 432.347 4.588 30 1 IJEF COc1ccc(Cl)cc1C#Cc1cccc(CNCc2cccc(Br)n2)n1 587910868 WNTQPDDPBOJBLM-UHFFFAOYSA-N 442.744 4.591 30 1 IJEF C=CC(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3F)ncc2Cl)c1 653790930 GUNGLHVTYBPXSV-KIBLKLHPSA-N 428.830 4.722 30 1 IJEF C#CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)C[C@@]12NCCc1nc3ccccn3c12 962989163 ZJOGZOAHILQXMF-DQVHNXGWSA-N 443.591 4.569 30 1 IJEF COCCOCC[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 101505025 WXFHYLPDYNKHIU-MQECAZAOSA-N 433.616 4.937 30 1 IJEF CC(C)CC[C@H](O)[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356468029 OOTWVICJYKMZRC-MUPXZBIASA-N 432.645 4.653 30 1 IJEF CCCCCCC[C@H](CC=CCNC(=O)CCC(=CCl)C1=C[C@H](O)CCC1=O)OC 2356508031 ASOWSHYKVLERPZ-NHCUHLMSSA-N 440.024 4.978 30 1 IJEF 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](CC(C)C)NC1=O 2356719543 AYJMWTNWNSZQBH-CGZUYVIDSA-N 443.584 4.578 30 1 IJEF CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H]1CNC[C@H]1c1ccc(F)cc1 45211367 ZRSHWTTZBXBNOP-ZWKOTPCHSA-N 448.382 4.825 30 1 IJEF Cc1ccc2c(n1)C(=O)C(Br)=C(Nc1ccc(-c3ccc(O)cc3)cc1)C2=O 103007210 FHAUXFASQKMMMU-UHFFFAOYSA-N 435.277 4.860 30 1 IJEF C=C(C(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 118937052 YCYJLHFHRKUCQX-CTMQOMAISA-N 448.688 4.547 30 1 IJEF endogenous,in-man C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@](C)(O)C[C@@H](O)CC(C)(C)O)CC[C@@H]12 223943969 NFZNZUWOOKEBKC-WJCNGTTBSA-N 432.645 4.820 30 1 IJEF in-vitro C=C(C)[C@@H]1CC=C(CN2CC[C@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)CC1 299810744 ZBXLGYOKYOJGEL-QPPBQGQZSA-N 446.595 4.975 30 1 IJEF N#Cc1cc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2cc1C#N 587166097 SMTLFOGVVIOFCY-UHFFFAOYSA-N 433.450 4.783 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C[C@](C)(O)C(F)(F)F)(C(F)(F)F)N1 587710581 SXSUTTVSJCOPBL-HYJLZEBJSA-N 438.181 4.583 30 1 IJEF O=C(COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1)Nc1ccc2c(c1)COC2=O 1857774744 YQCAUWWNARBEHI-KGVSQERTSA-N 447.874 4.924 30 1 IJEF C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356711000 CRCTVUFFBCIURJ-VGPFLZLKSA-N 432.645 4.798 30 1 IJEF Cc1ccc(/C=C/C(=O)COc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)cc1 72118958 RMMKPEMNCITBJM-RMKNXTFCSA-N 444.439 4.547 30 1 IJEF CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@@H]1c1cccc[n+]1[O-] 96176471 CELCVPQWJXGTHF-HXUWFJFHSA-N 434.517 4.564 30 1 IJEF N#Cc1cc(Cl)cc(Oc2c(COCc3ccncc3)c[nH]c(=O)c2Br)c1 139966204 SRCLNNQHLDDRMC-UHFFFAOYSA-N 446.688 4.567 30 1 IJEF CC[C@H]1[C@@H]2Nc3ccccc3[C@H](c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 195427438 URIVLHMLWRVACO-HMNRDNJPSA-N 448.588 4.952 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(I)c(OC(F)F)c1 587918065 YYMTZDMGMLTYSG-UHFFFAOYSA-N 434.607 4.954 30 1 IJEF O=C(/C=C/c1cccnc1)c1ccc(NCc2cn(Cc3ccc(Cl)cc3)nn2)cc1 1857541475 CXJPDQZTMBJSFG-LFYBBSHMSA-N 429.911 4.883 30 1 IJEF C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@@H](c1ccccc1O)CC2=O 40423254 PMFICSJNAUBMIQ-OYHNWAKOSA-N 426.509 4.796 30 1 IJEF biogenic CSc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc(C#N)cc4n3O)cc2)cn1 49047358 XSQFDLOSHPPCKF-XCVCLJGOSA-N 427.489 4.581 30 1 IJEF CC(C)[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@@]21C 119384197 WDGGOKUICSKRHH-CZJSXZMASA-N 446.672 4.852 30 1 IJEF endogenous,in-man COc1cc2cc(C(=O)[C@H]3CCC[N@@+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC 261139889 MWKUYSVHHMBCJK-IVCQMTBJSA-N 448.605 4.690 30 1 IJEF COc1cccc2cc3c(nc12)[C@](Cc1cccc(C#N)c1)(c1cccnc1Cl)NCC3 963049775 ARRQUKNBQFREHC-SANMLTNESA-N 440.934 4.795 30 1 IJEF CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](CC(=O)C[C@H](C)O)C2=CO1 38428742 MSBQTVXNYIKLFR-JATKVNSBSA-N 434.960 4.506 30 1 IJEF O=C1CCCC2=C1[C@@H](c1cccc(C(F)(F)F)c1)N=C(Nc1nc3ccccc3o1)N2 66122946 QGQMIHWPNDPNKR-LJQANCHMSA-N 426.398 4.966 30 1 IJEF O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccccc3Cl)cc2)SC1=S 66252124 BMIUPJGHWCTXJI-XLRUTSMRSA-N 443.933 4.522 30 1 IJEF N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2n[nH]c3ncccc23)c1 73240562 QWNIWQCTNAQHAF-UHFFFAOYSA-N 436.262 4.722 30 1 IJEF N#C[C@H]1[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1 95869303 YCVPOIPDKZIJEU-GVAUOCQISA-N 431.511 4.642 30 1 IJEF CCCCCCCC/C=C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O 169692740 KRTWHKZMWCZCIK-QSNCBJQOSA-N 441.634 4.535 30 1 IJEF C=C1CCC[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O 238775948 UCSMNCFKDHLLNT-BJFDPKBGSA-N 446.584 4.910 30 1 IJEF CC(=O)COc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1 587886020 IOPVWLXRHNTQLO-UHFFFAOYSA-N 440.326 4.825 30 1 IJEF Cc1ccccc1Oc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887578 SQULKDJIMAGGNY-UHFFFAOYSA-N 426.303 4.595 30 1 IJEF O=C1C2=C(C(=O)N1O)c1cn(c3ccccc13)CCCCCCn1cc2c2ccccc21 1857650439 DSFLQDSPXCKHCF-UHFFFAOYSA-N 425.488 4.839 30 1 IJEF CC(C)[C@@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C 2356640909 WDGGOKUICSKRHH-FBQHAERBSA-N 446.672 4.852 30 1 IJEF CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@H]3[C@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@H]4CC[C@]12C 44362160 XQXDAPQKPSCPHM-YMVOVUDOSA-N 446.672 4.708 30 1 IJEF N#Cc1c(N)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1ccccc1Br 95597284 OHNUNZROOVUUHY-UHFFFAOYSA-N 449.333 4.993 30 1 IJEF O=S1(=O)C(/C=N/Cc2ccc(F)cc2)=C(O)c2sccc2N1Cc1ccccc1 103537242 WYOPDPTUGUBQGH-YDZHTSKRSA-N 428.510 4.735 30 1 IJEF CC(C)C/C=C/[C@@H](C)[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 205867969 GFCYJQXBFCGJSP-NCFZGVLMSA-N 432.645 4.677 30 1 IJEF COc1nc(C/C=C(/C)C/C=C/C(C)=C\[C@@H](C)[C@@H](O)[C@]2(C)O[C@H]2C)c(C)c(O)c1OC 238788019 CEBWOMXCEYSUQN-FVUPVKSYSA-N 431.573 4.669 30 1 IJEF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1 1857562571 UXSLVFZGILOKDB-OVCLIPMQSA-N 440.459 4.710 30 1 IJEF COc1ccc(-c2[nH]c(=NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1 1857648241 IRJTYERMLMWGFQ-UHFFFAOYSA-N 438.487 4.545 30 1 IJEF 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N#Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@H](C1CC1)c1c[nH]nc1-2 45287696 MVFYGFLALFZAHV-HXUWFJFHSA-N 444.438 4.627 30 1 IJEF C=C(C)CNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100941883 DTLWZEDYCSCOCY-WVPZODRTSA-N 436.552 4.608 30 1 IJEF CCc1cc(C#N)cc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1 169708752 MZMGBLWHPUKZKF-NFSDUTMWSA-N 426.564 4.904 30 1 IJEF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1C(F)(F)C(F)(F)C(F)(F)C(F)F 587545702 HEDIZEBUCNCGHD-FZMZJTMJSA-N 442.258 4.893 30 1 IJEF COc1ccc2c(c1Br)CC/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 1857613563 PQVQKKUZIZOQJZ-UKTHLTGXSA-N 433.298 4.696 30 1 IJEF CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32CO)[C@H]2CC(=O)C(C(C)=O)=C[C@@]12C 2356802405 SEQDXXRKGOIMDC-HTZQMRQFSA-N 444.612 4.654 30 1 IJEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)cc1 103866304 HJZROCIKCGNXPT-KEPZKYLNSA-N 441.524 4.636 30 1 IJEF CCCCCCCCOc1cc2nc([C@H]3CSCC(=O)N3)[nH]c2cc1Br 587043737 LYMYGXMCUUQAQZ-MRXNPFEDSA-N 440.407 4.969 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccccc1NC(=O)Nc1ccc(C#N)c2[nH]nnc12 587903154 XQMGHIUXNLDZEE-UHFFFAOYSA-N 442.866 4.535 30 1 IJEF C[C@@H](CO)CC[C@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356765892 WTHGALCYJGSRNA-UXVLUFTPSA-N 432.645 4.511 30 1 IJEF Cc1ccc(C#N)c(/C(O)=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 100767747 RXISSLAAHVJATA-JAIQZWGSSA-N 432.842 4.809 30 1 IJEF COc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3Cc4ccc(C#N)cc4C3)CC2)c1 299805841 OJCBIYVJAWOBLI-XBISEHGESA-N 429.564 4.661 30 1 IJEF C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@]12C 587562258 UDNFFJWUMYBNIH-WNJRSXCHSA-N 431.536 4.743 30 1 IJEF CCCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@@H](O)CC(=O)NC1=C[C@](C)(CC)OC1=O 2356753290 KCCAZFOVTBAVFU-HWKXNMGXSA-N 447.616 4.874 30 1 IJEF CC(C)CC(=O)c1c(O)cc(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O 205781687 QPUZEBQXUFUSCX-MRXNPFEDSA-N 446.540 4.788 30 1 IJEF CCCCCCCC(=O)NCCCc1nc2cc(C(=O)OC)cc(Br)c2[nH]1 587228039 FXUSCJMRJNRCSQ-UHFFFAOYSA-N 438.366 4.521 30 1 IJEF Cc1ccccc1NC(=O)[C@@H](C#N)C(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2 957993493 ZJFXKDPHZWOFKC-QHCPKHFHSA-N 446.510 4.908 30 1 IJEF C=CCN1C[C@@H]2[C@H](c3ccccc3)CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1 29123571 NHSCFHJJYJIBGA-GMQQYTKMSA-N 431.624 4.787 30 1 IJEF Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 100455348 XKOHWOAHKYRRNW-NHFXJNLRSA-N 433.533 4.905 30 1 IJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119208275 XLHFBXMTUNORSV-BAXMTRGMSA-N 430.629 4.685 30 1 IJEF in-man N#Cc1nc(Cl)cc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c12 587000486 OGEMBLNPKJVUJR-UHFFFAOYSA-N 439.704 4.920 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)Oc3cc(OCC#N)ccc32)N1 587730576 FXYUEMBCUTVLCM-DMZKTXOQSA-N 445.332 4.829 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(F)cc(Br)cc1F 587891612 CKGTYQXVOKCQBA-UHFFFAOYSA-N 447.106 4.939 30 1 IJEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cccc(Cl)c1 621441616 CRYNVOSZZADQTM-RSDNTHMSSA-N 431.916 4.745 30 1 IJEF CCCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@H](O)CC(=O)NC1=C[C@@](C)(CC)OC1=O 2356753291 KCCAZFOVTBAVFU-LDXFMPRXSA-N 447.616 4.874 30 1 IJEF Cc1cccc(C)c1Nc1nnc(SCC(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)s1 18142736 ODDMJQLIVPPZBW-CQSZACIVSA-N 434.550 4.743 30 1 IJEF O=S1(=O)C(/C=N/CCc2ccccc2)=C(O)c2sccc2N1Cc1cccc(F)c1 103537177 GBDDQYQQJFWNMM-ZVHZXABRSA-N 442.537 4.777 30 1 IJEF C#CCOc1c(CC=C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587598509 XYLJQQLIGNKZNB-HOFKKMOUSA-N 442.467 4.844 30 1 IJEF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cc(B2OC(C)(C)C(C)(C)O2)ccc1[N+](=O)[O-] 963226187 GWFCHNOYRVMNBJ-SBUREZEXSA-N 436.361 4.640 30 1 IJEF CC(C)[C@@H](C)C=C[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 2356660257 ITMUZJMPSMWNMS-HCAYKVCGSA-N 444.656 4.531 30 1 IJEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4F)nn3Cc3cccnc3)c2cc1OC 169704837 LYPOITVYACISQC-UHFFFAOYSA-N 439.450 4.723 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c(Cl)cc1Cl 587877909 KZGALBFDKROXGF-UHFFFAOYSA-N 431.102 4.709 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OC[C@H]2CCCCO2)c1 587882238 QKVUKQCJNNRPBB-OAQYLSRUSA-N 432.347 4.652 30 1 IJEF COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 100496703 ISWQBGPKNPZJIW-UGUGFTGJSA-N 428.488 4.840 30 3 IJEF COC(=O)[C@@H](Cc1c(-c2ccc(C#N)cc2)sc2ccccc12)NC(=O)c1ccccc1 28816810 UDGVANFHWVURMP-JOCHJYFZSA-N 440.524 4.954 30 1 IJEF C#Cc1cccc(N2C(=O)c3ccccc3[C@@H]2c2ccc3nc(NC(=O)OC)[nH]c3c2)c1F 231159843 IXDTWEYCTCZXSM-QFIPXVFZSA-N 440.434 4.611 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OC(F)(F)F)ccc1S 587891999 VFZLZWAVYOIXSO-UHFFFAOYSA-N 434.266 4.891 30 1 IJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](CC(=O)C[C@@H](C)O)C2=CO1 2356413082 MSBQTVXNYIKLFR-CECSCKFWSA-N 434.960 4.506 30 1 IJEF C#CCOc1ccc2c(c1)CC(C)(C)c1c-2nc(SCCC2(C)N=N2)n(CC=C)c1=O 103240821 KGFSTRMVZKGKAZ-UHFFFAOYSA-N 434.565 4.606 30 1 IJEF COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 2356493335 OVCUEWPSMQMSOY-QGBZMOEUSA-N 428.569 4.955 30 1 IJEF N#Cc1cncc(-c2cccc(OCCN3CCOCC3)c2)c1Nc1ccc2cc[nH]c2c1 40877131 QGMUCFXYMTZMAK-UHFFFAOYSA-N 439.519 4.556 30 1 IJEF CCCc1c(O)ccc2c1O[C@@H](c1cn(CCC#N)nc1-c1ccc3c(c1)OCO3)CC2=O 587476972 SKNMODDSKWXLRN-JOCHJYFZSA-N 445.475 4.557 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(C)(C)C=O)=CC(=O)c1ccccc12 587827584 KYTMGRMYFMYAMS-ZLOXQWCVSA-N 442.328 4.714 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](C(=O)O)C2CCC2)cc1 587884883 RPEULASNHSUHMT-QFIPXVFZSA-N 430.331 4.672 30 1 IJEF COC(=O)c1cc(C=O)n2c([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cccc12 963195692 VCRBCTSZAGLTKU-KAYWLYCHSA-N 449.510 4.751 30 1 IJEF CC(C)(C)C[N@+]1(C)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772611779 YGWMFEGWAYVBBI-AREMUKBSSA-O 436.001 4.896 30 1 IJEF COc1ccc(-c2nc3ccccn3c2C(=O)/C=C\Nc2cc(OC)cc(OC)c2)cc1 1857773163 ZXLWECCGQQTBEF-QXMHVHEDSA-N 429.476 4.836 30 1 IJEF C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CCC(C)=C([C@@H](OC(C)=O)C[C@@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356306851 SWONFRKOCZLVGR-CXENVSHNSA-N 446.584 4.910 30 1 IJEF O=C(CC1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1)Nc1ccc(F)cc1 36322459 PFOMIAQBONXLRP-UHFFFAOYSA-N 441.506 4.502 30 1 IJEF CCCCCCCCOC(=O)C=C(I)I 85641629 BBLBQUINVVNZSJ-UHFFFAOYSA-N 436.071 4.602 30 1 IJEF biogenic C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4ccccc4Br)[C@@H]3C[C@H]12 103202918 BUYZBVMIYIOLQK-AOPFZMJUSA-N 433.342 4.919 30 1 IJEF CCOC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(C#N)c3)cc1[C@]21N=C(C)C(N)=N1 169708845 VHAUFUROQRJMRS-TXDAUAKNSA-N 430.527 4.870 30 1 IJEF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4C(=O)C=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255211379 FYASCXLQDJNFAF-LEHFXSDESA-N 428.613 4.893 30 1 IJEF CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587892726 LSTMXNTUYGDNKS-UHFFFAOYSA-N 428.237 4.925 30 1 IJEF COc1ccc2c(c1)C1(CCC(OS(=O)(=O)c3ccc(C)cc3)CC1)N(C(C)C)CC2 962094776 XHGIZOKQCBWSEJ-UHFFFAOYSA-N 443.609 4.814 30 1 IJEF O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ccc3c2)c1F)c1cccc(Cl)c1 1772622340 SRNANONINOQORK-UHFFFAOYSA-N 443.862 4.695 30 1 IJEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)N3CCCC3)c2)cc1 1857567878 ZBTPZODECBPYDL-CCEZHUSRSA-N 446.510 4.664 30 1 IJEF C=C1CC[C@H](OC(=O)C=CC=CC=CC=CC(=O)O)[C@H](OC)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C 2356437341 OZEROECWNOAONO-NRFFOXKNSA-N 442.552 4.703 30 1 IJEF CO[C@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN/C(=N\c1ccc(F)cc1)S2 96938462 VWDTUAGOBVYYGD-GCJKJVERSA-N 429.517 4.773 30 1 IJEF N#Cc1ccc(CN(Cc2ccc(C#N)cc2)C2=C[C@H]3c4ccccc4C(=O)N[C@@H]3C=C2)cc1 101081391 CUZXQJVUXIAKKV-WUFINQPMSA-N 442.522 4.782 30 1 IJEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(C)(OC)CC2)C3)c1 166412621 PJFLXADHRCSJTF-RCSZBHJWSA-N 426.564 4.626 30 1 IJEF O=C(NC1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 169304993 VVRSUHGUARDGFU-UHFFFAOYSA-N 432.273 4.669 30 1 IJEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(Cl)cccc2Cl)c2ccccc2c1=O 473172856 ZHFWYUVCCMCTNX-JMIUGGIZSA-N 446.286 4.544 30 1 IJEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1 1857558880 YBXTVILBSFOYAQ-BTIIEKFUSA-N 444.837 4.766 30 1 IJEF O=C1C(=C2Sc3ccc4c(c3C2=O)C(=O)c2ccccc2C4=O)Sc2ccccc21 2356459081 WZINPJXIUDOHCN-UHFFFAOYSA-N 426.474 4.951 30 1 IJEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)[C@H](OC(=O)C(C)=CC)CC[C@@]4(C)[C@]2(O)CC[C@H]1C3 2356586089 LDFDWCNPYDSSSW-IFOBASBUSA-N 430.585 4.731 30 1 IJEF CCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 43834873 BZYGHCFNPZETJE-UHFFFAOYSA-N 434.514 4.687 30 1 IJEF CN1C/C(=C/c2ccc(N3CCCC3)cc2)C(=O)/C(=C/c2ccc(N3CCCC3)cc2)C1 169353203 CWMMOMIPYCYUPM-ZFQRDYFNSA-N 427.592 4.869 30 1 IJEF C=CCNS(=O)(=O)c1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1 587209134 KHBWVAITFLMUDU-UHFFFAOYSA-N 426.497 4.578 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2[nH]cc(C(F)(F)F)c12 587892088 XZXWUEKIHHZIRG-UHFFFAOYSA-N 426.225 4.599 30 1 IJEF N#Cc1cccc(C[C@@H]2CCC[C@@]3(C2)c2ccccc2C[C@]2(C4CCC4)C(=O)NC(=O)N23)c1 962662922 JCSAEEDNLFOBBF-UASRBLEQSA-N 439.559 4.833 30 1 IJEF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3cncc(C#N)c3)cc2)C2CC2)CC1 1772582759 HSTXXOTZDYTEQN-UHFFFAOYSA-N 446.551 4.624 30 1 IJEF CC(C)(O)[C@H]1C[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@@]3(O)C2=CC1=O 1772583929 WEJSLDMJGNLMNH-OQTBWJFXSA-N 433.592 4.825 30 1 IJEF O=C1C(=C2C(=Cc3coc4ccccc4c3=O)C(=O)c3ccccc32)C(=O)c2ccccc21 2356807078 AJIZZBPALADQOG-UHFFFAOYSA-N 430.415 4.906 30 1 IJEF Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccccc4CNC(=O)OCCC#N)o3)cc21 3595492 DAKWTXUIFNKMMO-UHFFFAOYSA-N 440.463 4.588 30 1 IJEF O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2cccc(-c3ccccc3)c2)C1 95594290 NHTIPGPAQDNHBN-CSLYNHGHSA-N 427.548 4.741 30 1 IJEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)C2CCC2)[C@@]13C(=O)O 169327801 DLXZWZZIARHTNR-RXYVUUPESA-N 428.569 4.644 30 1 IJEF CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCCS(=O)(=O)CCCN(C)C 201545397 OPPMRHKMRYYFNW-VXKWHMMOSA-N 431.683 4.986 30 1 IJEF C[C@@H]1[C@@H](CC(=O)O)c2cc(OCc3ccccc3)ccc2N1C(=O)c1ccc(C#N)cc1 206115667 MKRRUWDJMCLCNL-VGOFRKELSA-N 426.472 4.744 30 1 IJEF N#Cc1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1Cl 587886711 QAFQPORYCVRIBJ-UHFFFAOYSA-N 428.706 4.777 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2 587892381 RCAMUGWLJQNNNP-UHFFFAOYSA-N 448.199 4.661 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc(F)c1F 587893066 LFTAQATWNUKSGF-UHFFFAOYSA-N 433.079 4.745 30 1 IJEF COc1cccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)cc2)c1 1857652475 RNRVTSXHRJZLKK-NTUHNPAUSA-N 447.487 4.626 30 1 IJEF Cc1ccc(C)c(CC(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)c1 61903963 NUMZKVHRACGMQZ-QHCPKHFHSA-N 442.519 4.712 30 3 IJEF N#Cc1c(NS(=O)(=O)c2ccccc2)[nH]c(Sc2ccc3ccccc3c2)c1C#N 26733879 YPRNBOVXOJVZLO-UHFFFAOYSA-N 430.514 4.863 30 1 IJEF N#Cc1nc(NCc2cccc(-c3ccc4ccccc4c3)c2)c2ncn(CCCO)c2n1 40424675 BILXHJBONVDEDN-UHFFFAOYSA-N 434.503 4.513 30 1 IJEF O=C1/C(=C/c2cccc(Br)c2)CNC/C1=C\c1cccc(Br)c1 98084558 DOBRZSXOKMHUGJ-BGPOSVGRSA-N 433.143 4.851 30 1 IJEF C=C1CC[C@@H]2[C@](C)(CC[C@@H](OC(C)=O)[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(C)=O 238780301 PHPMYGWKQZJPMD-WMZMENGWSA-N 436.589 4.849 30 1 IJEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H](CNC(=O)OC(C)(C)C)C(=O)O)cc1 587906315 ZYPJFKLWGUERGE-IBGZPJMESA-N 443.927 4.516 30 1 IJEF CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3ccc(C#N)cc3Cl)cs2)cc1 1857747719 ROHQEOBEESTMOY-UHFFFAOYSA-N 444.965 4.915 30 1 IJEF CCCCCCOC(=O)[C@@]12O[C@]1(CC=C(C)CCC1=CCN=C1)C(=O)c1ccccc1C2=O 2356858305 SYPMAFZKTAXZAX-KAYWLYCHSA-N 449.547 4.824 30 1 IJEF CC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@@H]1c1ccc(Br)cc1 199728416 XLCYWEIBAFKUKP-LJQANCHMSA-N 433.346 4.883 30 3 IJEF C=CCO[C@H](CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1 40898620 HCNUBLOPMOSFBZ-MRXNPFEDSA-N 432.351 4.608 30 1 IJEF COc1ccc2c3c(c(=O)oc2c1)[C@H]1O[C@@](c2ccsc2)(Cc2cc(C#N)ccc21)O3 102849363 QHOODHSSBMESQM-URXFXBBRSA-N 429.453 4.642 30 1 IJEF C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@H]1[C@@H]2C 169637868 SZLRXUPOQHFTJG-HIHLFLHPSA-N 428.613 4.605 30 1 IJEF CC(C)[C@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@]1(C)CC[C@]13O[C@@]21[C@H](O)[C@@H]1O[C@@]12C[C@@H](O)CC[C@@]23C 257460902 KAQBBVJKPGNKRN-YNVMABSFSA-N 444.656 4.868 30 1 IJEF endogenous,in-man N#Cc1cc(Br)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586911619 MGZOEHNPSBDVRZ-FQEVSTJZSA-N 430.346 4.847 30 1 IJEF N#Cc1cccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c12 587172098 ZPFIJYXCVKORSI-UHFFFAOYSA-N 426.860 4.695 30 1 IJEF COc1ccc(Cl)cc1C#Cc1c(C)nn(Cc2cc(C(=O)O)c3ccccc3n2)c1C 587903041 VHIVVKLCRPANOM-UHFFFAOYSA-N 445.906 4.856 30 1 IJEF COc1c(O)c2c(c(C)c1C(=O)C=C(C)C)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2 1843563 JTGLZOMMRQOKBM-UHFFFAOYSA-N 446.839 4.663 30 1 IJEF endogenous,in-man CCOC(=O)/C=C/c1c(-c2ccccc2)nc2n(c1=O)[C@H](C)CC/C2=N\Nc1ccccc1 28254689 ZDTVRCSWKKQXRN-WGXZUXBISA-N 442.519 4.658 30 1 IJEF Cc1cccc(C(=O)Nc2ccnc(N3CCC(N(C)Cc4cccc(C#N)c4)CC3)c2)c1 45338341 JBAGXWFIUXGVTL-UHFFFAOYSA-N 439.563 4.615 30 1 IJEF COCCNCc1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)nc1 49068042 DAQIKFLEHCFYPH-GQCTYLIASA-N 438.535 4.788 30 1 IJEF CCOc1ccccc1/C=C\C(O)=N\c1ccc2nc(N3CCN(C)CC3)cc(C)c2c1 64251949 HJFOMMLRGYCWDM-XFXZXTDPSA-N 430.552 4.995 30 1 IJEF C=CC/N=C1\N[C@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1 66138898 CNQJFPNEYPZGIK-OAQYLSRUSA-N 443.469 4.841 30 1 IJEF COc1ccc([C@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c(F)c1 73291790 GREOJVGFGZTJCS-FQEVSTJZSA-N 433.870 4.901 30 1 IJEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cccc(I)c1)CC2=O 587472833 VXBBFTQEQQQTRA-FQEVSTJZSA-N 447.272 4.724 30 1 IJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Br)o2)N1 587685316 SJEAQCSDLFEESF-ABKXIKBNSA-N 428.099 4.635 30 1 IJEF COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1C(=O)OC(C)(C)C 587877426 JXWSRQAZZZZNDU-UHFFFAOYSA-N 448.346 4.668 30 1 IJEF CC=C(C)C=C(C)C=CC=C(C)C=CC(=O)[C@@]1(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O 2356326234 VXYKTSLHEMJALI-WNCULLNHSA-N 433.548 4.549 30 1 IJEF COc1ccc(/C=N\NC(=S)NC(C)(C)CCC[C@](C)(O)[C@@H]2CC=C(C)CC2)cc1 53312545 NKVFWOOXJHZKQO-XNFVXLNTSA-N 431.646 4.940 30 1 IJEF COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccnc3cc(Cl)ccc23)nn1 64573535 KTTRYNHZHIFKSM-ONEGZZNKSA-N 434.883 4.659 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(C)(C)C=O)=CC(=O)c1ccccc12 587826160 GYLGKMCMOHIJDC-ZLOXQWCVSA-N 442.328 4.714 30 1 IJEF O=Cc1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2F)o1 587894204 DGABOCUWUZPRCI-UHFFFAOYSA-N 430.262 4.915 30 1 IJEF CCCCOc1nc(N)c2nc(SCc3ccc(C#N)cc3)n(Cc3ccccc3)c2n1 1857590546 BPVAASZEZZXXNA-UHFFFAOYSA-N 444.564 4.800 30 1 IJEF CC[C@H](C)C[C@@H](C)C=C(C)C=CC=CC(=O)c1c(O)ncc(C2(O)CCC(O)CC2)c1O 2356731810 CFXXFGCOVLKQAW-XUARPBKDSA-N 443.584 4.929 30 1 IJEF 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(F)cc1 19723261 VTCZHDRRMPJKNI-QZSLBMNHSA-N 429.488 4.621 30 1 IJEF CC(C)(Oc1ccc(C#N)cc1)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242530 HFMOTQLJYSDUDP-DSYICPLMSA-N 436.508 4.652 30 1 IJEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@]13O[C@@]21[C@H](O)[C@@H]1O[C@@]12C[C@@H](O)CC[C@]32C 42889706 KAQBBVJKPGNKRN-LKAVKBBMSA-N 444.656 4.868 30 1 IJEF C=C1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118936813 XLHFBXMTUNORSV-ZQZPBCKRSA-N 430.629 4.685 30 1 IJEF endogenous,in-man C[N+](C)(CC#CCOC1=NOCC1)Cc1cc(F)c(/N=N/c2c(F)cccc2F)c(F)c1 1857559840 YIMTTXGOGJJJNJ-BYYHNAKLSA-N 449.428 4.989 30 1 IJEF CCN(CC)C/C(O)=N/c1nc2cc3nc(/N=C(\O)CN(CC)CC)sc3cc2s1 27188282 OKQWARPWVZPKLV-UHFFFAOYSA-N 448.618 4.766 30 1 IJEF O/N=C(/c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCN(c2ccc(F)cc2)CC1 72185831 VBVQKJIXYCKGLM-ROMGYVFFSA-N 426.879 4.624 30 1 IJEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)Cc1ccc(Br)cc1 103223757 WLEWTPXNBXEKPB-SFOXMAJZSA-N 447.369 4.847 30 1 IJEF COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]3CC=C(C(C)=O)[C@H](C=O)[C@@]3(C)C(=O)C[C@H]12 2356640515 FSJDOSKYUBIXLN-RMEHRPSNSA-N 442.596 4.718 30 1 IJEF CC=C(C)C(=O)OCC=C(C)C(=O)O[C@@H]1CCC2=C(O)C(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C 2356651424 NEUVKYMYEKJIEW-FLPMJASOSA-N 430.541 4.911 30 1 IJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5ccco5)CC[C@@]43C)[C@H]1CC[C@@H]2O 2356745762 VUKILELVYWEYTE-MUJSDITESA-N 440.584 4.592 30 1 IJEF C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=C(SCCC(=O)O)C(=O)CC[C@@H]4[C@@H]3CC[C@@]21C 2356869372 XLGPRLNIUXINGO-KCNDASPASA-N 444.593 4.599 30 1 IJEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)c(C)c1 103671051 NQDZAZWXWKDVSY-RKKARLDVSA-N 432.451 4.554 30 3 IJEF CC#CCOc1ccc(SC2(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC2)cc1 13586052 CWTPXHBVRVZHBV-UHFFFAOYSA-N 433.570 4.514 30 1 IJEF C=C1CN(C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C(=O)OC)c1ccccc1F 103277885 ACYIQGXGWMPDPU-QFIPXVFZSA-N 436.310 4.877 30 1 IJEF COCCNC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1 103290026 XSZHYGYAHGNIKV-UHFFFAOYSA-N 435.572 4.598 30 1 IJEF Cc1noc(C)c1-c1cc(NC(=O)CCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1 653887793 FRCXFPIXQDOLCD-UHFFFAOYSA-N 449.507 4.584 30 1 IJEF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@]34O[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]4O 2356332300 DLLUWZHECHNYLY-HBIHNERWSA-N 430.629 4.622 30 1 IJEF C=C(CC[C@]1(C)[C@H](C)CC[C@@]2(COC(=O)CCC(=O)OC)C(C)=CCC[C@@H]21)C(=O)OC 2356654303 QBWHLZOQBNWWSU-ONCYQHJISA-N 434.573 4.771 30 1 IJEF CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)OC1)[C@@H]2c1cc(C(F)(F)F)cc(Cl)c1F 43121583 IXSUXQCNPMAOAA-CQSZACIVSA-N 429.797 4.639 30 1 IJEF N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)c(Cl)c3)o2)cc1 299825766 NZOZJWYMJYUXGF-UHFFFAOYSA-N 429.911 4.734 30 1 IJEF CCOC(=O)C1=C(C(=O)O)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 299859493 FUBWBNUHCAQOLR-OAQYLSRUSA-N 445.515 4.585 30 1 IJEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc2c1=O 473171635 UCSUAQNEKFOESW-JMIUGGIZSA-N 446.286 4.544 30 1 IJEF C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)CC)CC[C@@H]1C 2356495750 CVLZBOJHINAXHY-OPQSWQHMSA-N 432.601 4.628 30 1 IJEF N=C(N)c1ccc(/C=C2/CC(c3ccccc3)C/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1 13803394 AZEBIQNLHDOUAO-WJVNUPORSA-N 434.543 4.868 30 1 IJEF COc1cc(C(=O)OCCCC2=CC(=O)c3ccccc3C2=O)c(OC)c2ccccc12 28386681 MGMJBUBCYUWYLE-UHFFFAOYSA-N 430.456 4.800 30 1 IJEF Cn1ccnc1NS(=O)(=O)c1ccc(Oc2ccccc2-c2ccccc2)c(C#N)c1 95582343 ZBXJLRLWITYTOU-UHFFFAOYSA-N 430.489 4.552 30 1 IJEF N#CCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 224578714 QVTKALPYOIDRQN-NRFANRHFSA-N 436.393 4.701 30 1 IJEF CC[N@+]1(CC2CC2)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772578637 FYLNOJUFLOQZLF-AREMUKBSSA-O 433.985 4.650 30 1 IJEF N#CCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(Cl)ccc34)CC2)CC1 1772609111 MDIVYFVFTFEFJF-RUCARUNLSA-N 428.964 4.639 30 1 IJEF C=CCc1ccc(OC)c(O[C@H](C)[C@H](OC(C)=O)c2ccc(OC)c(OC)c2)c1OC 45351077 UUAVCSCWNKVAGM-QRQCRPRQSA-N 430.497 4.521 30 1 IJEF biogenic,in-vitro Cc1ccc(Cl)c(C)c1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473200863 GXCFOIFKZSYPHC-UHFFFAOYSA-N 431.876 4.956 30 1 IJEF Cc1cc(Br)cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587875281 QNSNMHAPHVJBAD-UHFFFAOYSA-N 425.153 4.969 30 1 IJEF COc1ccc(C(F)(F)F)c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587892543 KKJZGDNHDYUBFL-UHFFFAOYSA-N 430.253 4.926 30 1 IJEF COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OCCCCCCC(=O)NO 653703243 ZZCUXGLZJDKZBC-UHFFFAOYSA-N 444.919 4.870 30 1 IJEF N#Cc1cccc([C@]2(Cc3ccccc3Br)NCCc3c(C(=O)O)cccc32)c1 963121138 JDXFOBFNPBOVBO-DEOSSOPVSA-N 447.332 4.651 30 1 IJEF CCC1=CC(=O)[C@@H]([C@@]2(CC)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)C(=O)O1 963818156 RNPBLFYMQMRRGR-SHQCIBLASA-N 444.531 4.534 30 1 IJEF CC=C(C)C=C(C)C=CC=C(C)C=CC(=O)[C@]1(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O 2356326230 VXYKTSLHEMJALI-HOFKKMOUSA-N 433.548 4.549 30 1 IJEF CC(C)[C@H](C)CC[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 2356376015 LHCJUGVREBOUPD-QCUWCHJMSA-N 446.672 4.755 30 1 IJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(N[C@H](C(=O)O)C(C)C)C1=O 32011140 HREPKYSNTPRGQR-ACASOIJHSA-N 443.584 4.722 30 1 IJEF biogenic Cc1ccc(Oc2cc(/C(=N/O)N3CCN(c4ccc(F)cc4)CC3)ccn2)c2c1CCC2 72101548 HXHWZBCEMWTJGX-WCTVFOPTSA-N 446.526 4.768 30 1 IJEF COc1cc(Br)c(NC(=O)N2C=CC(=O)C[C@H]2c2ccccc2)cc1OC 115234691 FEZSKQOJEHFKSV-KRWDZBQOSA-N 431.286 4.528 30 1 IJEF COc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587878367 ZQHSWGXZSNBBBJ-UHFFFAOYSA-N 441.152 4.783 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2nnn(C3CCCC3)c2cc1F 587895571 HXJIKRQPLDWTJA-UHFFFAOYSA-N 445.325 4.703 30 1 IJEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1 13672856 CKQUVPQLAGYFMY-UHFFFAOYSA-N 440.034 4.585 30 1 IJEF N#Cc1c(-c2cccc(CN)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1 49803635 FYLPUWQBUILPLZ-UHFFFAOYSA-N 426.501 4.765 30 1 IJEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@]2(O)/C=C\I 253700429 KIUMLVBHJJIUCE-YYEZMSGPSA-N 426.338 4.808 30 1 IJEF CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)C(F)(F)C1 587131875 FFDWSPCTDPLFAM-MRVPVSSYSA-N 442.335 4.582 30 1 IJEF CCCCCCCC(=O)NCCCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587228743 XPFSNBTYHZZKIX-UHFFFAOYSA-N 425.327 4.643 30 1 IJEF CCOC(=O)c1coc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885308 DYYQGMBZBNXXMW-UHFFFAOYSA-N 430.287 4.627 30 1 IJEF N[C@H](CC(F)(F)F)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587892259 DBKHOKSUFWPMQN-GOSISDBHSA-N 429.269 4.656 30 1 IJEF CC(C)(C)n1c(O)nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21 587896581 URPIEUSWOKXYHV-UHFFFAOYSA-N 448.325 4.653 30 1 IJEF COc1ccccc1[C@@]1(c2cccc(C#N)c2)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962621681 HRWBVQPMXATORO-CLYVBNDRSA-N 428.532 4.752 30 1 IJEF CCCCCCC[C@H](C(=O)OCC)[C@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966790 ADBGWLPTMNMKCK-SRVWHDFXSA-N 445.934 4.972 30 1 IJEF C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@@H](C)CC)CC[C@@H]1C 2356495749 CVLZBOJHINAXHY-LGZFRABTSA-N 432.601 4.628 30 1 IJEF CN1C(=O)/C(=C(/S)N(C)c2cccc(C(F)(F)F)c2)C(=O)c2cc(Cl)ccc21 100834393 RDIPHXCPYHJMOY-OBGWFSINSA-N 426.847 4.796 30 1 IJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1-n1cccc1C=O 587881388 WPWMVBYZFWETKS-UHFFFAOYSA-N 425.315 4.615 30 1 IJEF Nc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC(F)F 587892166 LZTAVEWNQDXUFB-UHFFFAOYSA-N 433.669 4.541 30 1 IJEF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1cc(C)cc(/C=N/O)c1O)CC2 1772652035 XOWDITUUJBEQIO-DKEDDZTCSA-N 432.520 4.674 30 1 IJEF Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(C#N)c3)n3c2CCO[C@H](C)C3)ccn1 1772654973 QXFROUDXBXBPRY-CQSZACIVSA-N 428.414 4.652 30 1 IJEF CC[C@@H](C)C=CC=CC=CC(=O)C=C(O)C1=C2C=C3C=C(C)OC=C3C(=O)[C@@]2(C)OC1=O 2356509039 ZYMKNJSYSJZJHU-DXPJPUQTSA-N 434.488 4.651 30 1 IJEF O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](CC(F)(F)F)N3CC(F)(F)F 34799936 XWSYBNSDPUSWMW-SSDOTTSWSA-N 434.258 4.629 30 1 IJEF CCCCCCCCCCCCCCCC(=O)NC[C@H]1C[N+](C)(C)C[C@@H](CC(=O)O)O1 43335126 UTNAVGQVJRZGPJ-PKTZIBPZSA-O 441.677 4.902 30 1 IJEF N/C(=N/C(=O)/C=C/c1ccccc1)NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 49037265 QMESOVOVPZGYBH-GIDUJCDVSA-N 437.330 4.890 30 1 IJEF CCN(Cc1ccccc1)C(=O)c1cnc(N2CCCCC2)nc1-c1ccc(C#N)cc1 82158939 XWUUSBFUGMFXRD-UHFFFAOYSA-N 425.536 4.668 30 1 IJEF O=[S@@]1O[C@H](c2ccc(Cl)cc2)[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 84710665 LWWFITJFMDRZES-HGRMPGJJSA-N 444.727 4.501 30 1 IJEF C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(OCC)[C@H]1C5 101028683 DGQGMYGYVZPSDF-XHEWTTNRSA-N 442.559 4.567 30 1 IJEF CCOC(=O)c1coc2c(C)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886948 WREIHQJBCZEMEJ-UHFFFAOYSA-N 444.314 4.935 30 1 IJEF CC(C)(C)OC(=O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894436 JYQGPYCODZBREP-UHFFFAOYSA-N 436.310 4.798 30 1 IJEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(O)nc(O)nc2[nH]1 587964735 GZLFKVVFOJMJEG-DXKDUDRNSA-N 426.561 4.701 30 1 IJEF CO[C@@H]1C[C@](C)(CC2=CC(C)(C)CCC2)C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@@H]3O2)O1 2356795503 MCVWNQNHJWTLJN-GDWSFLSUSA-N 430.585 4.851 30 1 IJEF COc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c12 95594383 PBCHZIXFBWPRBR-UHFFFAOYSA-N 434.908 4.892 30 1 IJEF C=C(CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)OC)[C@@H](COC(C)=O)OC(C)=O 2356544732 ARIHUQLCVUPYQK-FQFZUICKSA-N 434.573 4.770 30 1 IJEF CC(C)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C 2356640911 WDGGOKUICSKRHH-IHEHGTJFSA-N 446.672 4.852 30 1 IJEF C=C(C)[C@@H]1Cc2c(oc3c(CC=C(C)C)c(O)cc(O)c3c2=O)-c2c(O)cc(O)c(O)c21 13373182 YLQHACOUEASQOY-ZDUSSCGKSA-N 436.460 4.713 30 1 IJEF biogenic COc1cc(-c2cc(-c3cc(C(C)C)c(O)cc3C)[nH]c(=O)c2C#N)cc(OC)c1OC 103286980 ZMACARYKGLPEEV-UHFFFAOYSA-N 434.492 4.744 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C2(C(=O)O)CCCC2)c1 587881976 IBYBCNLOBNGSFM-UHFFFAOYSA-N 430.331 4.600 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(Cl)nc(Cl)c2c1 587886104 BXWYLWRCYIIPMN-UHFFFAOYSA-N 439.129 4.954 30 1 IJEF Cn1c(O)c(C(=O)C=CC[C@@H](Nc2cccc(N)c2)c2ccccc2)c(=O)c2ccccc21 2356809796 ATDCHHKCGSHDAC-JOCHJYFZSA-N 439.515 4.809 30 1 IJEF COc1ccc([C@@H]2C/C(=N\CCCN(C)C)c3c([nH]c4ccc(Cl)cc4c3=O)C2)cc1 27085613 FFECHBLBZDOIHC-QNAXDZHFSA-N 437.971 4.661 30 1 IJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 103543994 DTJFKFAWSIBZSQ-IPCAQAEESA-N 429.513 4.720 30 1 IJEF COc1ccc([C@@](C#N)(CCCN2CCC(O)(c3ccccc3)CC2)C(C)C)cc1OC 299836892 IJDGQOOLQYMUBL-AREMUKBSSA-N 436.596 4.885 30 1 IJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2ccc(Br)cc2)N1 587682224 RLKRLBSYTHQZQB-LOTHZSBOSA-N 441.138 4.909 30 1 IJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(OC(F)F)cc2)N1 587722719 ZKDHLCZUBVHOLN-WLRWDXFRSA-N 425.248 4.881 30 1 IJEF Cc1noc(C)c1-c1cc(OCCCCCCC(=O)NO)cc([C@@H](O)c2ccccc2)c1 653903419 WCVUUPNKFDRFRI-VWLOTQADSA-N 438.524 4.875 30 1 IJEF CC[C@]1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCN(C)C1=O 13523414 KMNYYAJYASNHCC-AREMUKBSSA-N 428.536 4.885 30 1 IJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](CO)C(C)(C)O)C[C@@H](O)C[C@@H]1O 29551320 UHMSHZFVGABXAS-RZBOUYKJSA-N 444.656 4.699 30 1 IJEF C[C@@H]1[C@@H](NC(=O)c2cnc(N3CCCCC3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@@H]1C2(C)C 82154655 ITNUVARRIPRVFK-NOHMWWQBSA-N 443.595 4.806 30 1 IJEF CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@]12O[C@@H]2[C@@H]4O 118936951 KAQBBVJKPGNKRN-VXMNXRHRSA-N 444.656 4.868 30 1 IJEF endogenous,in-man Cc1cc(C#Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)ccc1[N+](=O)[O-] 587262107 MZJFEIMDUDQOSO-UHFFFAOYSA-N 440.175 4.840 30 1 IJEF COc1cc(OC)cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587341301 WUVCXJXJGZYPRM-UKILVPOCSA-N 433.435 4.717 30 1 IJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC[C@H]2CCCCO2)cc1 587886032 IYDOKVHBFZNRSE-OAQYLSRUSA-N 432.347 4.652 30 1 IJEF COc1ccc2c(c1Br)CCC(=C\c1cc(OC)c(OC)c(OC)c1)/C2=N\O 1857617524 XKUHNNDGCDDGJV-XLCZHSHPSA-N 448.313 4.692 30 1 IJEF