smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CSCC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]1[C@@H]2C 3840942 RJHVWYXLLDTYPG-RTIIJKHOSA-N 478.684 3.506 30 1 JHEF biogenic C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N(CC)CC 4237006 QXBOKMOSDZNVHX-FJPMOXAOSA-N 479.643 3.552 30 1 JHEF biogenic C#CCN(C)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F 13450781 YKJPYKGNINBUAS-GBXCKJPGSA-N 488.506 3.884 30 1 JHEF NCCCOc1ccc(C/C(=N/O)C(=O)NCCc2ccc(Cl)cc2)cc1Br 13684077 XPGKYHHOWDNVLN-BWAHOGKJSA-N 468.779 3.562 30 1 JHEF COC1=C2C[C@]34C[C@@H](C)O[C@@]3(OC)C(=O)c3c(O)cc5c6c3c4c2c2c(c(O)cc(c26)OCO5)C1=O 14680739 YZWDBRLJCPTGGZ-UAHPZVTOSA-N 488.448 3.676 30 1 JHEF biogenic CN1C(=S)NC(=O)/C1=C\c1cn(CCCCCOc2ccc(/C(N)=N/O)cc2)c2ccccc12 43023855 WCAIZCCWYRRTES-PXLXIMEGSA-N 477.590 3.673 30 1 JHEF CN1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1S(C)(=O)=O 212173438 CTAOATNVUQNVBF-HXUWFJFHSA-N 490.463 3.606 30 1 JHEF CN(C)CCC1(C#N)CCN(c2c(Cl)cncc2-c2ccc3c(c2)CS(=O)(=O)N3C)CC1 653843468 AKMUJHSPPZVLAJ-UHFFFAOYSA-N 474.030 3.743 30 1 JHEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1C(N)=O 1772626466 ZSSDPALYVSGLCB-FQEVSTJZSA-N 454.408 3.906 30 1 JHEF CN=c1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)c(F)c2O)c[nH]1 1857572436 RBZZSRORAXPQOA-NSIKDUERSA-N 489.326 3.851 30 1 JHEF CCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1857621963 FEROCCAEIIKMJT-NKIFVFFGSA-N 476.585 3.637 30 1 JHEF COC(=O)C[C@@H]1C(C)(C)C(=O)C[C@@H]2O[C@@H]3C[C@]4(C)[C@H](c5ccoc5)C[C@@H]5O[C@@]54[C@](C)(O)[C@@H]3[C@]21C 2356404261 ISTHKTWHEJLVOR-QOIKUMHTSA-N 472.578 3.634 30 1 JHEF C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3O)NC(=O)[C@]23[C@H](O)C=C[C@H](C)C[C@H](C)CC=C[C@H]3[C@H]1O 2356717085 GPYFHLIYZCGNSD-LJKBNFPGSA-N 451.607 3.758 30 1 JHEF CC(=O)C1=C(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](O)[C@@H]2S1 6010337 WUYSQXJGOOIPRC-SBSLQGDRSA-N 456.560 3.827 30 1 JHEF CCOc1cccc(-n2c(=O)n(C)c3ccc([C@@](O)(c4ccc(C#N)cc4)c4cncn4C)cc32)c1 14955666 RJENTGJJWOWPMM-NDEPHWFRSA-N 479.540 3.617 30 1 JHEF COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCN1CCCC1 36284525 FUPXKXQKQTUFIK-UHFFFAOYSA-N 491.405 3.522 30 1 JHEF Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(C)(=O)=O)n2Cc1cc([N+](=O)[O-])ccc1F 59149935 DBBJRRGIVRULBB-UHFFFAOYSA-N 498.492 3.665 30 1 JHEF Nc1cc(CCCOc2cc(CC[C@@H](O)[C@H]3CC#C[C@@H](CCO)CCCC[C@@H]3O)ccc2O)ccn1 85632060 QYCNEBBBGSKHEG-CPPMQADQSA-N 496.648 3.618 30 1 JHEF biogenic,in-vitro N#Cc1cnc2c(Nc3cc(F)c(F)c([C@]4(C(F)F)N=C(N)O[C@H]5C[C@H]54)c3)ncc(F)c2c1 225700704 CYDMDHAKCFPJET-VNBSIWGGSA-N 460.366 3.856 30 1 JHEF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(C#N)cc(Br)c2[nH]1 587264538 NJORKJZRRHVFGW-VXJOIVPMSA-N 461.232 3.547 30 1 JHEF N=C(N)NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1 1857628470 LANUNWOOHYZHLR-QXMHVHEDSA-N 465.560 3.875 30 1 JHEF C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]23OC(=O)C=CC(=O)CCC1 2356388610 LDHINBNMBJXINE-ZWHWDQQVSA-N 477.601 3.941 30 1 JHEF CCCCN=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H]3C=CC(=O)O3)CC[C@@]12O 2356731242 GUUQBVHAKHDDDB-WKMAUJJASA-N 459.627 3.569 30 1 JHEF C[C@@H]1C[C@@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC(=O)[C@@H]1C 2356861091 UFHFTUXYJUTEDB-HARGLHMVSA-N 470.606 3.639 30 1 JHEF C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1 103671023 RGGHFQJLBPGHCE-ZCCPQQFYSA-N 494.563 3.843 30 3 JHEF O=C(CCCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc2ncccc2c1)NO 28898972 OGDATKAZVUTESS-QHCPKHFHSA-N 485.544 3.976 30 1 JHEF COCCOc1cc(C(C)(C)C)ccc1C/N=C(\S)NCc1ccc(NS(C)(=O)=O)cc1 29413557 JPGJXSZBRMESMX-UHFFFAOYSA-N 479.668 3.956 30 1 JHEF CCOC(=O)c1cn(C2CC2)c2cc(N3CCC4=C(C3)C(=O)[C@@H](C)CS4)c(N)cc2c1=O 66112306 PPCDHCGYWKJCLO-ZDUSSCGKSA-N 453.564 3.512 30 1 JHEF COCOc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2)cc1 66252754 CQRZUAUTBYOKOU-SUECVYDCSA-N 469.540 3.851 30 1 JHEF C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NC1CCCC1 2356315627 NKXNJSXRFQUGAQ-YKQVKONSSA-N 491.654 3.742 30 1 JHEF CC=CC=CC(=O)C1=C(O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H]([C@]1(C)OC(O)=C(C)C1=O)[C@@H]2C(=O)C=CC=CC 2356696361 WHVXMJOXKCTZQN-SHGSKVEKSA-N 496.556 3.551 30 1 JHEF CCCCN1C(=NC#N)N(CCCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 13779351 SQTKYCKTHWQPJD-XDZXDJIYSA-N 462.638 3.986 30 1 JHEF COc1cc(CCNC[C@H](O)CO/N=C2/c3ccccc3[C@@H]3CCCC[C@]23OC)cc(OC)c1 26938429 XADLEJIBRVIFNU-TXHDLLTGSA-N 468.594 3.674 30 1 JHEF CCOC(=O)/C=C/c1ccc2c(c1)c(=O)c(C(=O)/C=C(\O)C(=O)OCC)cn2Cc1ccc(F)cc1 102889676 UZAWZOCRVIWROE-DNUMDTLGSA-N 493.487 3.953 30 1 JHEF CC(C)(C)OC(=O)N[C@H](C(=O)C(=C=N)c1ccc([N+](=O)[O-])cc1)C(=O)[C@@H](N)CC1CCCCC1 169728491 YSXFXRXXBPZISC-VQTJNVASSA-N 472.542 3.556 30 1 JHEF Cc1nc(-c2ccccc2)ncc1C(=O)N[C@@H](CCCCN)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1 170116010 FYGIOTHHUVQGFO-APDJGPRHSA-N 476.430 3.947 30 1 JHEF C/C=C(/C)C(=O)C1=C2C3=CN(CCO)C(/C=C/[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O 238786767 ZWHHMQBLGKFXFB-LWZDDFHSSA-N 457.954 3.887 30 1 JHEF CC=C(C)[C@H](OC(C)=O)[C@@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(c3c(C)cccc3O)OC=C2C1=O 2356324497 JIZVPYCGEUQNEV-MJFYNXAESA-N 480.513 3.870 30 1 JHEF C=C(C)[C@@H](O)Cc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc(CC=C(C)CO)c1O 2356455645 BWOZYIUDXVIYDU-SFHVURJKSA-N 498.528 3.555 30 1 JHEF C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](O)C=C2CC=CC(=O)[C@@]21C)[C@@H]1C[C@]2(C)O[C@@]2(C)[C@H](O)O1 2356480529 HFQANYIKPYWTKW-WHWVWODESA-N 450.575 3.927 30 1 JHEF CC(=O)O[C@@H]1[C@H](O)[C@@H]2[C@H](O)C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]3c3ccoc3)[C@]12C 2356731209 GLEJKOVNWRUJSH-DSEVRHTHSA-N 496.600 3.750 30 1 JHEF COc1ccccc1C/N=C(\NC#N)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 13780796 DRRRIVVLVIHMKF-DEOSSOPVSA-N 467.573 3.992 30 1 JHEF N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)cc2)c(C(=O)O)c1 28953226 RLTFTFSZWVMEOT-UHFFFAOYSA-N 481.917 3.914 30 1 JHEF N#Cc1c(-c2ccc(OCC(=O)NCCc3ccncc3)cc2)c(C#N)c2nc3ccccc3n2c1N 72175148 VBLXKVDMFMFFHN-UHFFFAOYSA-N 487.523 3.613 30 1 JHEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 82167597 RFOYWYMWCVDJHQ-SWGJXWGUSA-N 492.912 3.891 30 1 JHEF CC(C)NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)nc1 96907040 RNCBWCRWNGUAOV-UHFFFAOYSA-N 461.494 3.668 30 1 JHEF Cc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cn3)CC2)cc1NC(=O)NC1CCOCC1 98185964 CYMVZCWAKPLJBE-UHFFFAOYSA-N 465.529 3.663 30 1 JHEF CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3C#N)CC2)CC1 101092582 PAUUPYPPPJQSIG-ZRZAMGCNSA-N 482.650 3.757 30 1 JHEF C=C(C)[C@H]1C[C@@H]2O[C@]2(C)[C@@H](OC(=O)/C(C)=C\C)C[C@H]2O[C@@]2(C)[C@@H](OC(C)=O)[C@H]1OC(=O)/C(C)=C\C 238763271 WTJWCHPBMJTWPD-DBFVQSJYSA-N 490.593 3.975 30 1 JHEF CC(C)Cn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c1=O 587890540 LNGJNCWZPWNJOC-UHFFFAOYSA-N 471.182 3.679 30 1 JHEF COC(=O)c1cc(O)c2cc(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587895667 JEALPNSWXYKWHA-UHFFFAOYSA-N 461.276 3.883 30 1 JHEF CO/N=C1\C(=O)N(CCOCCOc2ccc3c(C)cc(=O)oc3c2)c2ccc(Cl)cc21 1857590014 BYONEJILSTWOII-LVWGJNHUSA-N 456.882 3.548 30 1 JHEF O=C1C=C(C=Cc2ccc(O)c(O)c2)[C@H]2C(=O)[C@H]1[C@@H](c1ccc(O)c(O)c1)[C@@H]2c1cc(O)cc(O)c1 2356628722 CHMRNIGJIJLNNX-GWMMUDDPSA-N 486.476 3.825 30 1 JHEF 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](CO)C(C)(C)O 2356785588 AKDAKYNFKMBUOD-ZATIHMFLSA-N 464.687 3.904 30 1 JHEF CC(=CC[C@]12O[C@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O)CCC1=CCNC(N)=C1 2356823197 GJQYCGZOPJRPSB-SXOMAYOGSA-N 462.546 3.506 30 1 JHEF CC(Cl)(Cl)[C@@H](NC(=O)c1cccs1)N/C(=N/C#N)Nc1cncc(Br)c1 28866553 CUZJDAHDTFOLNT-ZDUSSCGKSA-N 476.187 3.694 30 1 JHEF O=C(NO)[C@H]1C[C@@]12C[C@H](c1ccc(OCc3cc(-c4ccncc4)nc4ccccc34)cc1)NC2=O 40394838 HGLIGFILENTPME-WSOLHVCVSA-N 480.524 3.949 30 1 JHEF CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@@H]1CO 95599257 WSIUBBVGRPFOOV-ZSQFBXSQSA-N 477.561 3.927 30 1 JHEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCC3CCCC3)cnc2O[C@@H]1CN(C)CC1CCOCC1 95726414 FJENUVVHIRCFPZ-OREGWCPLSA-N 497.680 3.592 30 1 JHEF COc1ccc(/C(C)=N/OCCOc2ccc(C[C@H]3CO[C@@](C)(C(=O)O)OC3)cc2)cc1OC 254010125 CHQBLSRHSFZTFW-QNBHYKEESA-N 473.522 3.530 30 1 JHEF C=C1CC[C@H]([C@H](C)COC(C)=O)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)[C@H](O)CC[C@](C)(OC(=O)CCC)[C@H]2O1 2356587372 IJROBFJVCCDEKL-KMZRHHMSSA-N 466.615 3.549 30 1 JHEF CC(C)(NS(=O)(=O)c1ccccc1)/C(O)=N/C1=NN=C(c2ccc(Cl)cc2)CS1 13864150 JJTWETADXAELLS-UHFFFAOYSA-N 450.973 3.861 30 1 JHEF C#CCn1cc(C(=O)N[C@@H](C(=O)Nc2ccccc2)c2ccccc2)c(=O)c2cc(F)c(Cl)nc21 43119127 YDIQBSRVUJJZDV-OAQYLSRUSA-N 488.906 3.932 30 1 JHEF C=C(C)[C@@H](O)COc1cc(OC)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1OC 203529388 VOVWEHNRWQMHEI-AWEZNQCLSA-N 456.447 3.530 30 1 JHEF C[N@@+]1(CC(=O)c2cccnc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1 253686458 WGSZVRHYQKWPAG-GJBXTBEHSA-O 477.535 3.730 30 1 JHEF COCCCN1CCc2ccc(OC)cc2[C@@]12C(Cl)=C(NCCOC)C(=O)c1ccccc12 961329062 WSYBJXXGBCLMPR-SANMLTNESA-N 470.997 3.716 30 1 JHEF COc1ccc2c3c1O[C@H]1C(=O)/C(=C/c4ccc(F)cc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 1772571744 AUHBDSHFULBEFI-BBWRIMMGSA-N 461.533 3.661 30 1 JHEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cccc(F)c1)O2 61922549 RCBFPFDKOMXSAW-RNHFSVANSA-N 467.585 3.580 30 3 JHEF Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2cc3c(cc2C#N)OCO3)c1Cl 13815829 OZRQEMUTNMRJTM-UHFFFAOYSA-N 465.896 3.525 30 1 JHEF C=CCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H](c1ccccc1)CN2 82210342 HBCJZCFWBRTKKY-JOCHJYFZSA-N 452.514 3.741 30 1 JHEF CN(CCCCCCC(=O)NO)C(=O)c1ccc([C@](O)(c2ccccc2)c2ccncc2)cc1 118354073 GFWYOUNFPDVACC-HHHXNRCGSA-N 461.562 3.894 30 1 JHEF CCO[P@](=O)(c1ccc(Oc2ccncc2)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO 299805890 IBUXWZOBVVWCHD-GHRAFVERSA-N 453.435 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CC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@]12C 206230584 CITSACKBUNOFCC-SIVRJKEBSA-N 498.572 3.568 30 1 JHEF CC(/C=C/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 238785502 RJJOTBPEIZBIJH-DFUBOFNPSA-N 458.347 3.761 30 1 JHEF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(Cl)nc(C#N)c2[nH]1 586956452 KRFUIHWPGBHHMX-UHFFFAOYSA-N 465.922 3.910 30 1 JHEF COC(=O)c1cnc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889599 OTRFKAQICHLNTL-UHFFFAOYSA-N 456.123 3.648 30 1 JHEF CCCNC(=O)c1cc2c(cc1F)N1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1C2 1772576882 YANYQNMLZSUCCR-GOSISDBHSA-N 476.455 3.919 30 1 JHEF Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(C(=O)c3cc(F)ccc3F)CC2)c1=O 1857549360 QJRSAJGSRYATDC-UHFFFAOYSA-N 476.483 3.887 30 1 JHEF CO/N=C(\C)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12 13817292 VTBUVHHJKDPVNT-DCDUZGPOSA-N 492.620 3.654 30 1 JHEF N#CCCN(CCC#N)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1F 82151267 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CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)[C@@H]1[C@@H](OC(C)=O)[C@@H]2OC(C)=O 503909787 KCSUIIYAATZNQV-APFRJGHOSA-N 474.550 3.618 30 1 JHEF biogenic COC1=C(OC)[C@]2(C=C(C)C1=O)c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963903610 BQVWPBUSLYOPGW-NSYGIPOTSA-N 457.523 3.860 30 1 JHEF CC(C)C[C@@H]1NC(=O)O[C@H](c2cccc(Cl)c2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O 1772582175 SLSRKMHKFXIPNM-ACRUOGEOSA-N 480.005 3.676 30 1 JHEF C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@@](C)(COC(=O)C(C)C)[C@@H](OC(C)=O)C[C@@H]4C[C@@]2(CC1)[C@@]34O 1857747607 LRSDIYKTWBQBDY-WPAOAFGTSA-N 458.551 3.572 30 1 JHEF CC(=O)OCC(=O)[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 2356342452 ARPLCFGLEYFDCN-JLDMDPDRSA-N 452.950 3.569 30 1 JHEF C[C@H]([C@@H]1C[C@](C)(O)[C@@](C)(O)[C@H](O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(C)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C 2356428410 KPBVVXMQPMNEMP-ROFACFGRSA-N 488.665 3.613 30 1 JHEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 8214848 AZGNIKZHFDJEPU-BHUIRYOTSA-N 498.572 3.772 30 3 JHEF in-vitro CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO 100820059 JQYSJWITJMOASO-VXNXHJTFSA-N 466.578 3.943 30 1 JHEF C=CCc1c(OCCCCCOc2ccc(C(=O)CN)cc2)ccc2c(=O)cc(C(=O)O)oc12 169316000 UBKYCHUBISYALA-UHFFFAOYSA-N 465.502 3.989 30 1 JHEF CCCc1c(O)ccc2c1O[C@@](CCCC(=O)ON1C(=O)CCC1=O)(c1ccccc1)CC2=O 587476417 OYQRZEAUJJLBOH-AREMUKBSSA-N 465.502 3.983 30 1 JHEF N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)NCc2ccccc2)cc1 1772623793 XYSIAWAURJGCFW-UHFFFAOYSA-N 494.515 3.772 30 1 JHEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccc(OC(C)=O)cc1)=CCC[C@@]1(C)O[C@@H]21 1857593341 BYYVITPNSFIXNU-FARDTSGPSA-N 452.503 3.924 30 1 JHEF COC(=O)CCC(=O)OCC=C(C)CCC1=C(C)C(=O)C[C@@H]2[C@](C)(COC(C)=O)C[C@@H](O)C[C@@]12C 2356429077 IVHFQEQXKTWOIU-XPHONNTDSA-N 492.609 3.845 30 1 JHEF 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3.964 30 1 JHEF COc1cccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2)[C@H](CO)N3)c1 95794706 UPBLWSJWMAEUTR-YGPDHOBYSA-N 474.582 3.633 30 1 JHEF CC(=O)Nc1cc(Nc2cc(Nc3cn(CCN4CCCC4)cn3)n3ncc(C#N)c3n2)ccc1C 96921700 QGXBNDQAKMVCOI-UHFFFAOYSA-N 484.568 3.647 30 1 JHEF N/N=C1\C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 102941405 FFVMXXVRKYBPGA-VAWZZMLVSA-N 460.104 3.743 30 1 JHEF N#Cc1ccc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cc1 114867891 VRJKPPUSDZXOLR-UHFFFAOYSA-N 465.557 3.994 30 1 JHEF N#Cc1ccc(N2C(=O)[C@]3(CCOC3)N(c3ccc(C(=O)O)c(F)c3)C2=S)cc1C(F)(F)F 473087927 GRFRYIRPPUMEGU-HXUWFJFHSA-N 479.411 3.712 30 1 JHEF CC=C(C)C(=O)OC[C@]12CC[C@H](C(C)(C)O)[C@H](OC(=O)C(C)=CC)[C@@H]3O[C@@]3(C)CC[C@H]1O2 2356471629 TUVAKELLEXKYKM-NSAHPNQPSA-N 450.572 3.630 30 1 JHEF Cc1cc(C)c(S(=O)(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])N[C@@H](CNC(C)C)CC3)c(C)c1 29390391 WTCNYZDNOIDZMJ-GZQNEBGJSA-N 473.599 3.557 30 1 JHEF O=C1NC(=O)[C@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc(Br)cc2)S1 40464992 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CC1(C)C(=O)CC[C@@]2(C)C3=C([C@@H](O)C[C@H]12)[C@@]1(C)C(=O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 257491416 NEYFZTSOEPMHGQ-SSCFFZFGSA-N 456.579 3.729 30 1 JHEF endogenous,in-man COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CCC[C@@H](N)C3)c2C)cc1F 1857542671 LBOJAYFPTSAUOO-QGZVFWFLSA-N 451.477 3.570 30 1 JHEF C[C@](O)(C#Cc1ccc(OC2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1 1911582737 TVRZESNSLUNCKV-DEOSSOPVSA-N 461.547 3.975 30 1 JHEF CC1(C)C(O)=C2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@H]1CC(=O)O 2356866714 VOMMEJOYAVKCOU-ZJGIJRCGSA-N 470.518 3.873 30 1 JHEF C=C1N(S(=O)(=O)C(F)(F)F)CC[C@]12CN(S(=O)(=O)c1ccc(C)cc1)c1ccccc12 206037616 OSPIHZIIYMYLMF-IBGZPJMESA-N 472.510 3.511 30 3 JHEF C[Si](C)(C)COC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1 222101087 UDZFDJYQQVQOBW-UHFFFAOYSA-N 472.597 3.583 30 1 JHEF N#Cc1cc(Cl)c2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc2c1 586944005 MJTFROQDLFFOOZ-UHFFFAOYSA-N 492.388 3.699 30 1 JHEF 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BFVKKFFBVHUAJT-AAQQYLJGSA-N 450.535 3.534 30 1 JHEF C=CC(C)(C)[C@]12Nc3ccccc3[C@]1(OC(C)=O)C[C@H]1C(=O)O[C@@H](Cc3ccccc3)C(=O)N12 2356338166 ORUUOHWWRMGNJL-DOQQYFFYSA-N 460.530 3.548 30 1 JHEF C=C(C)[C@@H]1[C@H](O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]2[C@]1(C)CCC(=O)OC)C(=O)OC4 2356737758 CBXSTKMOUSHXNO-UUYVGPBKSA-N 458.551 3.900 30 1 JHEF CC(=O)OCC1=C[C@H]([C@@H]2[C@](C)(O)C(=O)C=C3C(C)(C)CCC[C@@]32C)O[C@H]2C=C(C)C(=O)C[C@H]12 2356806924 WAPDMPNPBXNBFL-OVJQVNGJSA-N 456.579 3.871 30 1 JHEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)CC1 13833246 SZADAQLHTITTHS-PKTZIBPZSA-N 463.582 3.755 30 1 JHEF COC(=O)C(C)(C)CCCOc1ccc(/C=N/NC(N)=S)c(OCCCC(C)(C)C(=O)OC)c1 25977816 JUZMNVFABALRHD-WGOQTCKBSA-N 495.642 3.570 30 1 JHEF Cc1cc2c(cc1C)[n+](=O)c1cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(C#N)cc1n2O 27301932 GVQUXXZUKFRANH-UHFFFAOYSA-N 471.497 3.670 30 1 JHEF Cc1cc(C#N)cc(N[C@H](C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1 116735555 XJKYLMGNWMLFFH-QGZVFWFLSA-N 460.534 3.685 30 1 JHEF COC[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1 213408216 LYTGQQFBDSMLSD-LSQMVHIFSA-N 497.636 3.556 30 1 JHEF N#Cc1nc(Cl)cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586949899 FUVFFPOIKSOZKY-UHFFFAOYSA-N 467.894 3.722 30 1 JHEF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCC#N 82197452 DZALHZVMEGOIHI-ULYWAXSHSA-N 475.589 3.747 30 1 JHEF O=S(=O)(c1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 95873813 PIHGTGOVRUPXFJ-NLDZOOGBSA-N 486.637 3.700 30 1 JHEF N#Cc1ncc2nc1OCC/C=C/COc1ccc(CCO[C@H]3CCCCO3)cc1NC(=O)N2 103311697 UPNMACCGCJQCFT-WHLCUDGSSA-N 465.510 3.795 30 1 JHEF COc1cc(OC)c(-c2cc(N)n[nH]2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878310 XCRYEBCAADYJKE-UHFFFAOYSA-N 459.333 3.693 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(C2=C[C@@H](c3cccnc3)NN2)c1 587882459 AWLALEVFWXFVJM-QFIPXVFZSA-N 479.367 3.994 30 1 JHEF COc1cc(NC(=O)[C@@H](Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)cc(OC)c1 1857600094 IWHSTQKWXJLNCU-XMMPIXPASA-N 456.498 3.806 30 1 JHEF COC(=O)[C@@H]1C(=O)C(C)=C2O[C@]3(C[C@]2(CO)[C@@H]1C)[C@H](C)CC[C@@H]1C(C)(C)OC(=O)CC[C@@]13C 2356334422 GDSAWNDENBBNKP-RPAANKQKSA-N 462.583 3.574 30 1 JHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCc5cnc[nH]5)CC[C@@]43C)[C@H]1CC[C@@H]2O 2356731864 JCZWRYDTPWMMKC-MUJSDITESA-N 454.615 3.765 30 1 JHEF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCC#N 4153293 XSUOOMLYOXPOFZ-CTNGQTDRSA-N 472.339 3.978 30 1 JHEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 82167601 RFOYWYMWCVDJHQ-WZAGDLBHSA-N 492.912 3.891 30 1 JHEF C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O1 101680027 XBRMHTMQENGRNB-FLWVCJORSA-N 479.639 3.697 30 1 JHEF N#Cc1cnc(N)nc1N1CCC[C@H]1c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1 221245541 CSGGPIPURRZCBO-SFHVURJKSA-N 477.450 3.990 30 1 JHEF CN(c1nc(Nc2cnn(C)c2)ncc1Cl)C1CCC2(CC1)CCN(C(=O)CC#N)CC2 1772603313 GPVBQHWDPQWXJO-UHFFFAOYSA-N 456.982 3.508 30 1 JHEF CN1C(=O)N(c2cc(C(F)(F)F)ccn2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O 1772617750 QJJKYJRKPNKICH-FQEVSTJZSA-N 490.463 3.606 30 1 JHEF CCC[P@@](=O)(NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO)OCC 1857542020 JGULHMRDPBPKRM-LJAQVGFWSA-N 493.274 3.669 30 1 JHEF Cc1ccc(C(=O)/C=C/C(=O)N(C2CC2)[C@H](C(=O)NCc2ccccc2)c2ncc(C)cn2)cc1 1857552285 ZMLWDTSYBVZHLZ-BOMYWPOKSA-N 468.557 3.881 30 1 JHEF C/C(=N/NC(N)=S)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Br)cc12 1857620556 MPSBVQGICWSLBD-MTJSOVHGSA-N 465.398 3.506 30 1 JHEF C[C@H](CC#N)N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C(C)(F)F)c2)[nH]1 1857769965 KFKFZAMDAKZTOH-LLVKDONJSA-N 464.402 3.761 30 1 JHEF COc1cccc(C=NN2CC(=O)N3[C@@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)c1OC 2356581598 BXWKMFIHGDQMFB-KCWPFWIISA-N 494.551 3.904 30 1 JHEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CSC)nc3[C@H](C)[C@@H]2[C@@H]1O 2356721695 MFRFSPBNEUBNAC-JFLLEVTNSA-N 465.685 3.778 30 1 JHEF CCOC(=O)C1=C(C)N(c2ccc(C)cc2)[C@@]2(O)C=CC(O)=C3C(=O)c4ccccc4C(=O)[C@]312 31909669 GZHOJERTNOJLTQ-KAYWLYCHSA-N 457.482 3.788 30 1 JHEF CCOC(=O)[C@H]1C(=O)C=C(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)C[C@@H]1c1ccccc1 40939415 GXMCAUFNOCPEFU-HYBUGGRVSA-N 467.497 3.676 30 1 JHEF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NO)c(OC)cc2[C@@H](c2ccccc2)N1 140066732 XLIMLSDWZMJLQW-JWQCQUIFSA-N 474.623 3.939 30 1 JHEF C=C([C@H](/C=C/[C@](C)(O)COC(C)=O)OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 145394021 MPJVSDYXVAGFHX-AECMOPRCSA-N 462.583 3.595 30 1 JHEF CCc1ncnc(-c2ccc(C(=O)N3CCn4ccnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 167449450 XOUWSDVICNCAQJ-UHFFFAOYSA-N 483.963 3.589 30 1 JHEF O=C(OCCS(=O)(=O)c1ccccc1)N1c2ccccc2[C@@]23O[C@]24CCC[C@@H]3C#C/C=C/C#C[C@H]14 169300985 VNDPXXUJXJOMBG-NPFXMEEPSA-N 485.561 3.827 30 1 JHEF N#CC1(c2cnccn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1 169331367 UEWOJGSJYOMYED-UIOOFZCWSA-N 481.600 3.946 30 1 JHEF CCCCCCCOC(=O)C[N+](C)(C)CCN1CC[N+](C)(CC(=O)OCCCCCCC)CC1 1772593423 JZPNHAREODUWQT-UHFFFAOYSA-N 485.754 3.852 30 1 JHEF CN(C)C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1cc3ccccc3[nH]1)=CCC[C@@]1(C)O[C@H]21 1857536991 DXISKWDWUPTSEB-WQOBXVAFSA-N 452.551 3.702 30 1 JHEF CO[C@H]1[C@@H](OC(C)=O)[C@@]2(C)C3=CC(=O)[C@@H](C=CC(C)=O)[C@]3(C)C(=O)C[C@@H]2[C@@]2(C)C(=O)C=CC(C)(C)[C@H]12 2356584606 KTWGTAQAOGDKCF-QXHXRVSLSA-N 496.600 3.606 30 1 JHEF COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3C#N)n2n1 95573178 MOWRRSWYFUOCAR-UHFFFAOYSA-N 481.560 3.685 30 1 JHEF CCOc1ccc2c(c1)CC[C@@H]2[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 253695740 CSKOMJRLLWCZKY-QNWVGRARSA-N 452.576 3.955 30 1 JHEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H]2C=C[C@@]1(Br)[C@@H]1C=C(Br)C(=O)[C@@H]21 587372786 MWUGRVCOKNYSQX-NJTPGDGNSA-N 465.141 3.708 30 1 JHEF CCOC(=O)c1nn(C(=O)COc2ccc3cc(Br)ccc3c2)c(OCC)c1C#N 587875204 BKTLYSLFSCPEMH-UHFFFAOYSA-N 472.295 3.965 30 1 JHEF COc1cc(/C=N/Nc2nccs2)c2c(c1OCC#N)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4 1857746126 VSAWANXCFXSUAY-DCPWPOBWSA-N 489.557 3.884 30 1 JHEF CCC(=O)O[C@@H]1[C@H](C)C[C@@]2(OC(C)=O)[C@H](OC(C)=O)[C@@H](C)C=CC(C)(C)C(=O)CC(=O)C(C)=C[C@H]12 2356329306 AZCBZQGBKBZBFT-QVKZWPJCSA-N 490.593 3.905 30 1 JHEF COc1cc(C=Cc2cc(O)c([C@@H]3C(=O)C=C(C)O[C@H]3c3ccc(O)c(O)c3)c(=O)o2)ccc1O 2356422958 LDTVSIZNVSZWDV-ZCYQVOJMSA-N 478.453 3.969 30 1 JHEF C=C1[C@H]2CC[C@]3(C)[C@H](C4=CC(=O)O[C@@H]4O)CCC[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H](CC(=O)OC)[C@]21C 2356428396 KGMSRQXASSULRT-ULTPSHDRSA-N 486.605 3.883 30 1 JHEF Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3c(C)nn(-c4ccccc4)c3O)cc2)n1 8683446 QYHWYOGDVNSSLH-ZVHZXABRSA-N 462.535 3.845 30 1 JHEF CC(C)c1ccc(S(=O)(=O)/N=C(\O)[C@H](c2ccc3c(c2)OCO3)n2nc(C3CC3)ccc2=O)cc1 26674368 UHWISOFEHIBVSD-DEOSSOPVSA-N 495.557 3.908 30 1 JHEF COCCCn1c(CN2C(=O)/C(=N/OCc3cccnc3)c3ccccc32)nc2ccccc21 43075821 DFTQYSUOMRROCW-XLVZBRSZSA-N 455.518 3.936 30 1 JHEF N#Cc1c(NC(=O)c2cc(S(=O)(=O)C3CCOCC3)ccc2Cl)sc2c1CCC2 70463326 MHRSGDOERYEUQO-UHFFFAOYSA-N 450.969 3.967 30 1 JHEF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4cccc(C#N)c4)ccc2N[C@H]3CO)cc1 95878233 WCHXGCXVSRGKOP-HRNNMHKYSA-N 475.570 3.772 30 1 JHEF CC(C)Cn1cc(C#N)c2cc(S(=O)(=O)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21 299866455 VTMZMKMCPQYOPV-QFIPXVFZSA-N 450.564 3.692 30 1 JHEF CN1CCN(c2ccc([C@]3(CC#N)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587593089 JGCREQFRPHNRDV-SQHAQQRYSA-N 455.514 3.915 30 1 JHEF C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)CCC[C@@H](O)CCC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C 2356774271 UMLABRQRQZKXDI-AAFPMCLJSA-N 465.634 3.990 30 1 JHEF COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccc(CO)cc2)=CC(=O)C[C@H]1C 73315606 SMBQHXSDCMUAIA-OZAJXLCCSA-N 458.894 3.873 30 1 JHEF O=C(c1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 95873297 QDHCAJNUFOCHBR-FCEKVYKBSA-N 451.570 3.546 30 1 JHEF CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccccc4F)C[C@@H]23)cc1 95874740 LGCIZDZJZUDGJK-GSLIJJQTSA-N 470.610 3.591 30 1 JHEF O=C(NO)[C@@]1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)F)cc3)cc2)CCC2(CCNCC2)C1 299860757 JVKDGTTXLCSABF-HSZRJFAPSA-N 496.532 3.652 30 1 JHEF C[C@H](c1cccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c1)c1nnc(O)c2ccccc12 653780365 IKQHDIWVNYTTAS-GOSISDBHSA-N 464.529 3.716 30 1 JHEF CC(C)C[C@@H]1NC(=O)O[C@@H](c2cccc(Cl)c2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O 1772582176 SLSRKMHKFXIPNM-PCCBWWKXSA-N 480.005 3.676 30 1 JHEF CCC(=O)Oc1ccc(/C=C2\CNC/C(=C\c3ccc(OC(=O)CC)c(OC)c3)C2=O)cc1OC 1772632032 WLRXCOIPMNBSFT-AYKLPDECSA-N 479.529 3.974 30 1 JHEF Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1 1857552674 FIJHLQUEDUYOLI-UHFFFAOYSA-N 492.605 3.578 30 1 JHEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@H]23)[C@](C)(OC(=O)CCC)CCC1=O 2356387987 NEIALRFHJMHJQG-KARQCXTBSA-N 464.599 3.756 30 1 JHEF CC(=O)OCC1=C[C@H]([C@@H]2[C@](C)(O)C(=O)C=C3C(C)(C)CCC[C@@]32C)O[C@@H]2C=C(C)C(=O)C[C@@H]12 2356806925 WAPDMPNPBXNBFL-UWISSMRHSA-N 456.579 3.871 30 1 JHEF COc1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 1650956 JZQSHLYVQKSOGS-UHFFFAOYSA-N 482.521 3.867 30 1 JHEF Cc1ccc(S(=O)(=O)/N=C(\O)[C@@H](NC2=NC(=O)/C(=C/c3ccccc3)S2)C(C)C)cc1 84670580 CCLDSDFQRZTTEB-LJLZWOEMSA-N 457.577 3.925 30 1 JHEF CN(C)Cc1cnn(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1 95582102 PREUVXCCUBLURU-UHFFFAOYSA-N 480.575 3.855 30 1 JHEF COc1ccccc1C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)C4CCC4)C[C@@H]23)cc1 95877185 NRAVNVUUWRMRFK-ZRRKCSAHSA-N 458.602 3.646 30 1 JHEF CCOC(=O)c1nnc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)o1 587883370 IMZPCGVPOXQFCK-UHFFFAOYSA-N 458.301 3.931 30 1 JHEF C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccccc4F)ncn3)CC2)c2cc[nH]c2c1=O 1772640587 LYGFIBVCLNVGKS-UHFFFAOYSA-N 486.551 3.853 30 1 JHEF C=C(C)[C@@H]1Cc2c(cc(OC(C)=O)c3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 3978466 RDDZJXAOJKXMKR-RXYZOABWSA-N 452.459 3.629 30 1 JHEF biogenic CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)=C(O)C1 22922070 JDTVREGINQGTFP-WPWMEQJKSA-N 456.631 3.554 30 1 JHEF CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccc(F)c1)O2 95703393 RKLBKHQBNZQTLB-ISJBWFOZSA-N 481.612 3.970 30 1 JHEF COc1ccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@@H](c4ccc(C#CCC5CCCC5)cc4)[C@@H]3C2)cc1 95795623 LGIZQZPRWFIEIA-REUBFRLUSA-N 487.600 3.830 30 1 JHEF C=C(C(C)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](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257401662 CYPKCRFYMBXYBU-NGSIZRNTSA-N 462.671 3.726 30 1 JHEF endogenous,in-man CCn1cc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C#N)cn1 587620971 LVLRPEZQXQBWPX-UHFFFAOYSA-N 466.479 3.641 30 1 JHEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H]([C@H](C)CO)CCC(=C)[C@H]23)[C@](C)(OC(=O)[C@H](CC)OC(C)=O)CCC1=O 2356794542 LFLLFENBNDYRKG-UALVWCCPSA-N 462.583 3.534 30 1 JHEF Cc1c(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cnn1-c1ccccc1 100582303 HVIZJTCFMPCXLU-FEYWKWKCSA-N 451.486 3.593 30 3 JHEF CO[C@@H](C(=O)n1cc2c(c1)/C(=N\C(=O)c1ccc(N3CCN(C)CC3)cc1)N=N2)c1ccccc1 33295967 URAXMZZTYSWIMX-ZQULZTDNSA-N 470.533 3.952 30 1 JHEF in-vitro C=C1C(=O)O[C@H]2/C=C(/COC(C)=O)CC/C=C(/C)C[C@H](OC(C)=O)/C=C(/C)C[C@H](OC(C)=O)[C@H]12 238787819 WKAWBRIOISNREX-QRVRYXHVSA-N 474.550 3.904 30 1 JHEF Cc1c(I)cnn1[C@H](C)c1nc2cc(C#N)cc(Br)c2[nH]1 587182123 LOGIMMYEEWGHKW-MRVPVSSYSA-N 456.085 3.916 30 1 JHEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@H]2[C@H]1O 2356312330 PXNJMLMAISRGOS-JSPVAHSNSA-N 482.694 3.948 30 1 JHEF Cn1c(O)c(/N=N\C(S)=N\c2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21 13520648 AHYFIPCUISVDBK-VHXPQNKSSA-N 477.543 3.745 30 1 JHEF CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1 13745113 HPOHWZYSJMJZSA-VXKWHMMOSA-N 468.619 3.849 30 1 JHEF CCCN1CCC(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)(C(=O)NO)CC1 36351976 GTCRWKBEGBSXDD-UHFFFAOYSA-N 490.604 3.850 30 1 JHEF C=CC[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CC)C(=O)c1nc2ccccc2o1 82064799 ZXCHEVHVVYLNHA-OALUTQOASA-N 454.548 3.713 30 1 JHEF COc1cc(C(=O)/N=C(/N)Nc2ccc(C)c(C(=O)Nc3ccccc3)c2)cc(OC)c1OC 84652308 XYSGHHYBBZATSZ-UHFFFAOYSA-N 462.506 3.840 30 1 JHEF CC(C)c1cn([C@H]2C[C@@H]3O[C@@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(C#CC3(O)CCCC3)cc2)nn1 95793488 YSHHTZLUQIDHPT-RSGSHXSCSA-N 493.648 3.929 30 1 JHEF N#Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccncc5)C[C@H]34)cc2)c1 95873802 DPTKBUJKCZTPNA-LSMIHOHGSA-N 466.585 3.614 30 1 JHEF Cc1cc(C)c(-c2nnc(C(=O)N(C)C)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150198660 LKRWRXJGDARMNB-UHFFFAOYSA-N 456.550 3.682 30 1 JHEF CCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2cccc(-c3ccc(C#N)cc3)n2)NC(=O)N1 169349022 VJJZKTFVWMXQAW-QHCPKHFHSA-N 482.496 3.683 30 1 JHEF C=C1[C@@H](O)[C@H]2/C=C/C[C@H](C)CCCC(=O)/C=C/C(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@H]1C 238745447 ZMAODHOXRBLOQO-ZOHPRWGNSA-N 477.601 3.700 30 1 JHEF CCOC(=O)c1nn(C(=O)[C@H](C)Oc2ccc(Br)cc2Cl)c(OCC)c1C#N 587876187 MEKYAHPAEWGVOL-JTQLQIEISA-N 470.707 3.854 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncc(I)n2c1 587895593 TYEKMTDUCFOGLY-UHFFFAOYSA-N 484.124 3.956 30 1 JHEF CCOC(=O)/C=C/C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 1857651569 WISLRZADXFYSET-DYQZOYDYSA-N 494.588 3.743 30 1 JHEF CC1=C2OCCCCCCN3C(=O)[C@](O)(c4cc(Br)ccc43)[C@]2(C)SC1=O 71316327 YOGIOWVBZAFKRV-WOJBJXKFSA-N 452.370 3.880 30 1 JHEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1cccc(F)c1)O2 95733782 QSIOMQGNLKPVMQ-IMWIBFENSA-N 496.583 3.756 30 1 JHEF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(C#N)cc3OC(CF)CF)c12 118877719 MZMDQQYOHQFPRZ-UHFFFAOYSA-N 488.564 3.983 30 1 JHEF C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@]2(C)C4=CC[C@@H]5C(C)(C)C(=O)C=C[C@]56C[C@]46CC(=O)[C@]2(C)[C@@H]13 2356541144 PBIDBEMWPZNUFV-HJLGCEOGSA-N 496.644 3.741 30 1 JHEF CC=C1C=C(C)[C@H]2Oc3c(cc(O)cc3[C@H](O[C@@H]3CC[C@H](O)[C@H](C)O3)[C@@H]2C)NC(=O)[C@H](C)C1=O 2356594847 JSYTVJCZLSFGTM-SYVXBNLASA-N 471.550 3.783 30 1 JHEF Cc1ccc(-c2csc(/N=C(\N)NCc3ccccc3)n2)n1S(=O)(=O)c1ccccc1 27632860 ZJZRNJVAKNQGDN-UHFFFAOYSA-N 451.577 3.893 30 1 JHEF C=C[C@@](C)(C[C@H](O)CC(=C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C 238732712 OLNQGJHJTAMSTC-RDAWCDNWSA-N 453.627 3.823 30 1 JHEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCS(=O)(=O)O)C1=O 2356497913 CWKGVEOWMUZLOW-BHAGSQDASA-N 451.585 3.501 30 1 JHEF C=C1CCC(=O)C(C)(C)CC=C(C)C(=O)[C@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]2[C@@H]1O 2356581502 XWWSZFYPOSORQJ-ZOPTUIBESA-N 462.583 3.724 30 1 JHEF CC(=O)O[C@]1(C)C[C@H](C=C(C)CC=CC(C)(C)O)O[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@H]3O2)C1 2356804867 VAUSNKGAJUKSKB-FKLSHETPSA-N 474.594 3.700 30 1 JHEF C=CCN1C(=O)[C@@H](CC(=O)NCCc2ccccc2OC)[C@]2(C(=O)OCC)CCCCCC=C12 203464876 CRJNLAJOHKFVLU-JIPXPUAJSA-N 468.594 3.786 30 3 JHEF C/N=C(\S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 2487846 IXVZJKISPYYNEX-IFMALSPDSA-N 488.698 3.901 30 1 JHEF O=C1/C(=C/c2ccccc2)CN(C(=O)CCSCCS(=O)(=O)O)C/C1=C\c1ccccc1 40379740 JEJKTRWJPAJVNI-YHARCJFQSA-N 471.600 3.576 30 1 JHEF CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CNC1)[C@@H]2c1ccc(Sc2nc3c(F)cccc3[nH]2)o1 299864314 MCNLSPGHMDHVBM-SFHVURJKSA-N 493.520 3.935 30 1 JHEF C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O 587875624 YMNDSDAHEYTMRB-QGZVFWFLSA-N 455.338 3.580 30 1 JHEF CCCn1nnc2cc(C(=O)OC)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587888670 LXFKWEXSNPHZPT-UHFFFAOYSA-N 459.333 3.645 30 1 JHEF CC(C)(C)n1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c1=O 587890875 YBFFTEABQSYKNF-UHFFFAOYSA-N 471.182 3.778 30 1 JHEF CCCCO[C@H]1C[C@H](C(=O)NCCC#N)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198953 LDCCEHZILXMPOP-GKVQRAMASA-N 451.567 3.768 30 1 JHEF COc1ccccc1CCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2cccc([N+](=O)[O-])c2)n1 82214798 ILHYXSMVZICXNJ-UHFFFAOYSA-N 499.531 3.985 30 1 JHEF O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO 95794913 XFRFIHVPRYILDM-OBDYRVMHSA-N 460.549 3.569 30 1 JHEF CCOC(=O)[C@H]1[C@H](c2ccc(C#N)cc2)c2c(c3cc(F)ccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291577 UFCHGJDAZQGZPR-RADWXHQJSA-N 477.366 3.758 30 1 JHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1N1CCC[C@@H](N)C1=O 587880282 IPNPZMGIKBVYCF-OAQYLSRUSA-N 458.389 3.775 30 1 JHEF N#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)[nH]1 1772617330 JTQKMBJRQNMMGH-MRXNPFEDSA-N 473.867 3.940 30 1 JHEF C#CC#CCCC=CC(=O)N1c2c(OC)cccc2[C@]23CCN4CCC[C@](CC(=O)OC)(CC[C@@H]12)[C@H]43 2356616253 UEORICFSNKRNRK-XVVVQISBSA-N 486.612 3.833 30 1 JHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N5CCC[C@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2356732442 QEYAEUZKMOAMQZ-NTZZUUETSA-N 458.599 3.758 30 1 JHEF CC(=O)OCC1=C[C@H]([C@@H]2[C@](C)(O)C(=O)C=C3C(C)(C)CCC[C@@]32C)O[C@H]2C=C(C)C(=O)C[C@@H]12 2356806926 WAPDMPNPBXNBFL-WTAKMATKSA-N 456.579 3.871 30 1 JHEF C=C(C)[C@@H]1Cc2c(cc(OC(C)=O)c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 3978464 RDDZJXAOJKXMKR-ARBPTSGCSA-N 452.459 3.629 30 1 JHEF biogenic O=C(N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1-c1ccccc1 40568420 JLAFRSDKPPUXJO-XZOQPEGZSA-N 462.571 3.584 30 1 JHEF O=S(=O)(c1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95873816 PIHGTGOVRUPXFJ-AWCRTANDSA-N 486.637 3.700 30 1 JHEF O=C(Cc1ccncc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4F)cc3)[C@H]2C1 95876999 ZSIULGFFMDATPJ-QVKOCQLISA-N 483.587 3.614 30 1 JHEF Cc1nn(Cc2ccc(C(=O)O)o2)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881609 SNKFPRJLHLLVIT-UHFFFAOYSA-N 460.317 3.857 30 1 JHEF COc1cc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1Br 587889924 FYKRJHJJNAKJPE-UHFFFAOYSA-N 473.110 3.778 30 1 JHEF COc1ccc2c(c1OC)[C@H](c1cnn3ccc(C#N)cc13)N(C(=O)c1ccccc1N)CC2 963137936 IUYMLXKEOWUVCO-DEOSSOPVSA-N 453.502 3.593 30 1 JHEF C[C@]1(CCC(=O)Nc2c(O)ccc(C(=O)S)c2O)C(=O)C=C[C@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@@H]31 2356805274 ZQYLQHFOXSDSHJ-QWUILOTASA-N 457.548 3.606 30 1 JHEF C=C(C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)[C@@H]3O[C@@H]3[C@]3(CO3)[C@]1(C)[C@H]2OC(=O)CCCCCCCCCCC 2356820635 FMYQBFRKVMAHBX-AFZIGLQVSA-N 476.610 3.854 30 1 JHEF C=C[C@H](CCCCC)[C@@H]1C(=O)NC(=O)[C@@H]1C(=O)[C@@H]1C(C=CC)=C[C@H](O)[C@@H]2C[C@H](C(=O)O)C[C@@H](C)[C@@H]12 2356841276 NGMGILOEGZKPMC-ABONYRQLSA-N 485.621 3.683 30 1 JHEF C[C@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 104384539 JLLNJLVJTQFVEQ-BTWJPXAMSA-N 488.500 3.627 30 3 JHEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](O)(CO)C(C)(C)O)C[C@@H](O)C[C@@H]1O 29552400 SANQIAQVFWELQI-SSQQVOPGSA-N 460.655 3.814 30 1 JHEF O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4Cl)CC3)cc2)CCOCC1 49047343 HQIAPHYTAVZNQW-UHFFFAOYSA-N 478.998 3.552 30 1 JHEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@@H]1CO 95877674 QFFLANOVWQUBRQ-HRNNMHKYSA-N 477.561 3.927 30 1 JHEF COc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(-c5cccc(C#N)c5)cc4[C@H]32)cc1 95878232 WCHXGCXVSRGKOP-DFCKQENNSA-N 475.570 3.772 30 1 JHEF COc1cc(C)c(Cl)cc1S(=O)(=O)n1c(C)c(/C=N/N2CCN(C)CC2)c2ccccc21 96921212 LJXFDPHIXQRMHI-MFKUBSTISA-N 475.014 3.738 30 1 JHEF COC(=O)Cn1cc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cn1 587881910 FXCYQGTVTIPCAA-UHFFFAOYSA-N 456.329 3.740 30 1 JHEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2C(=O)C[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@]21C 2356453260 SPAMVCDESKNMPV-URLNDEHLSA-N 496.556 3.740 30 1 JHEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C=C[C@@H](O)C(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356583552 XLUAFUWMFZEETH-UQQGSCBRSA-N 460.655 3.646 30 1 JHEF CCCCCCCCCCCC/C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCC(=O)O 42784634 GAXVUDYIUJUDBE-UIIMSYQSSA-N 488.691 3.709 30 1 JHEF CC/C=C\C/C=C\C[C@@]1(O)C=C(Cl)C(=O)/C1=C/[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O 101540265 DWJPUNIYVACWRP-FNUSQCTKSA-N 496.984 3.859 30 1 JHEF CCOC(=O)[C@H]1[C@H](c2ccc(C#N)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291374 UIEPMZAZUDYVRN-RADWXHQJSA-N 459.376 3.619 30 1 JHEF COCC[N+]1=C(/C=C/c2cccc(O)c2)N(Cc2ccccc2)[C@H]2C(=O)c3ccccc3C(=O)[C@H]21 1857537011 IHTJFERXVITHSC-FGMCNFBYSA-O 467.545 3.795 30 1 JHEF 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USYONWSKXGNKEN-JAQHOKASSA-N 490.593 3.975 30 1 JHEF CO[C@H]([C@H](C)[C@H](O)CC(=O)O)C(C)(C)C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@]1(C)O[C@@H]1[C@@H](C)C=C(C)C 2356718307 QQRFTCUQLLWQEO-HPGNIDHFSA-N 470.647 3.851 30 1 JHEF CC(C)=CCCC(C)=CC[C@]12O[C@@]1(CC=C(C)C)C(=O)C1=C(C2=O)[C@H](N[N])C(=O)C(C)=C1O 2356852543 QQQDGXOOFSWJNO-YMSRPXOMSA-N 452.551 3.738 30 1 JHEF CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cnn(-c3ccccc3)c2C)[C@H]1c1ccncc1 104014219 CBMYVXHPQOTJMP-SBXHHDGASA-N 473.577 3.729 30 3 JHEF CC(C)(C)OC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1 13674624 FAOIZSVKMZLOCI-UHFFFAOYSA-N 476.551 3.528 30 1 JHEF COc1ccc(CC(=O)N[C@@H](N/C(=N/C#N)Nc2ccc(F)c(F)c2)C(C)(C)C)cc1OC 40834415 AMOWZZLRWWFKJM-NRFANRHFSA-N 459.497 3.552 30 1 JHEF COc1ccc(CNCCc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)cc1 72318128 DMTVUYIJUIEBRA-UHFFFAOYSA-N 466.929 3.995 30 1 JHEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@@H]1CO 95877675 QFFLANOVWQUBRQ-ZSQFBXSQSA-N 477.561 3.927 30 1 JHEF CCCCCCCCC(=O)NCC(=O)NC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169359417 SKEXRYFLGKXYGL-ZSYROTAZSA-N 450.620 3.964 30 1 JHEF C[C@@H]1CCC[C@@H](C)N1CC#CCNC(=O)c1ccccc1C(=O)NCC#CCN1[C@H](C)CCC[C@H]1C 299847565 GYKPYXBYQPQJPO-VEYUFSJPSA-N 490.692 3.679 30 1 JHEF C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1ccncc1F 1911586319 QUNYATKXFCDZSJ-ATDWBLHOSA-N 477.532 3.867 30 1 JHEF C=CC[C@@]12C=C(OC)[C@H](OC(C)=O)[C@@](OC)([C@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@H]2OC(C)=O 2356337804 CWNJRIFALHNITA-UYACLTNPSA-N 458.507 3.504 30 1 JHEF COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)O[C@H](O)C[C@@H]4CCC[C@@H]3C[C@H](O)CC(=O)CC2 2356359324 IIXLNUKESWGZRH-DTOBJMFKSA-N 492.568 3.809 30 1 JHEF CCCCCCCCCCCCn1c2nc(=O)n(C)c(=O)c-2cc2c1C(=O)C(OC)=CC2=O 38152119 FSHONSWJCLMJHD-UHFFFAOYSA-N 455.555 3.877 30 1 JHEF CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1/C(O)=N/S(C)(=O)=O 40892505 NINMWSKMEONZOK-DEOSSOPVSA-N 497.617 3.666 30 1 JHEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(F)cc1)O2 95710470 VBIWLQZPYPAUOT-RNHFSVANSA-N 467.585 3.724 30 1 JHEF O=C(c1cccnc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95873301 QDHCAJNUFOCHBR-HZFUHODCSA-N 451.570 3.546 30 1 JHEF CNc1ncnc2ccc(C#CCNC(=O)c3cccn([C@@H](C)c4ccc(F)c(F)c4)c3=O)cc12 96176317 FITCPBVJHMRGEB-INIZCTEOSA-N 473.483 3.502 30 1 JHEF N#Cc1ncc2nc1OC/C=C/COc1cc(NC(=O)c3ccncc3)c(Cl)cc1NC(=O)N2 169363095 IVOYMCWHZZGCMC-OWOJBTEDSA-N 477.868 3.620 30 1 JHEF 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@@]3(O)CC[C@]12C 257532572 RLODFSODJNFIMP-UVJUDQCGSA-N 460.655 3.934 30 1 JHEF endogenous,in-man COc1ccc(C(=O)C[n+]2cn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@H]34)c3ccccc32)cc1 653799624 VQAFEQIMGZJARV-LOYHVIPDSA-N 495.603 3.786 30 1 JHEF COc1cc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)cc(OC)c1 1857610417 BTNMSAUAXSTYIU-QGCFADIRSA-N 471.513 3.802 30 1 JHEF C[C@@]1(Cc2cccc(CO)c2)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(C(N)=NO)cc2)O1 1857641355 WVHDZXKLSFAYOT-AREMUKBSSA-N 496.560 3.977 30 1 JHEF C=C1CC[C@H]([C@H](C)COC(C)=O)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@](C)(OC(=O)CCC)[C@H]2O1 2356587373 IJROBFJVCCDEKL-WXNHWBLYSA-N 466.615 3.549 30 1 JHEF C=C1[C@H](OC(=O)C=Cc2ccccc2)CC[C@]2(C)[C@H](O)[C@H](O)C3=C(C)C(=O)C[C@@H]([C@H](O)[C@@H]12)C3(C)C 2356737971 OFMCNWVMMIJDPE-ZSIFOPHOSA-N 480.601 3.612 30 1 JHEF COC(C)(C)OCCN1CCN(CCN2C3=C(C=C(C(C)=O)C3)Sc3ccccc32)CC1 19365711 OMQJELZGTFDCOI-UHFFFAOYSA-N 457.640 3.746 30 1 JHEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1F)O2 95708368 UQVRBMBRWGGPLN-XLNZFTOWSA-N 496.583 3.756 30 1 JHEF COCC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CC(C)C 1857622909 RIPPDBOEFLPTMU-MHZLTWQESA-N 473.529 3.566 30 1 JHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O 2356681066 DJWFGVOOMBXVAG-XFEWDNLASA-N 485.577 3.818 30 1 JHEF CC(=O)N1CCN(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc(C#N)cc2)CC1 82158707 FHANGQJQJSGUKL-UTZTXDCNSA-N 486.620 3.802 30 1 JHEF CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccc5c(c4)OCO5)C[C@H]23)cc1 95874231 RMWNJISVRVBINS-INNMJMHTSA-N 474.601 3.878 30 1 JHEF O=S(=O)(c1cccc(F)c1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21 95877620 LMZISLQQFQDRJH-QGUKFAFCSA-N 480.536 3.903 30 1 JHEF Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1O[C@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)C1CC1 299870047 JONDVPWMQDOELC-BJWYYQGGSA-N 473.986 3.920 30 1 JHEF in-vivo CC(C)[C@H](NC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O 587879706 GABOJLNBMDQSMC-NRFANRHFSA-N 461.345 3.543 30 1 JHEF CC[C@H](O)[C@H](C)[C@@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@H](O)CC[C@H]1C 2356706311 BKRRCBIYORMPBI-QZPZYXQVSA-N 496.685 3.674 30 1 JHEF C=C1[C@H]2[C@@H](O)C=C(C)[C@@]3(O)CC[C@@](C)(OC(=O)CCC)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O 2356794257 LCBNLYUQHVZYMU-IMIDOZGQSA-N 464.599 3.673 30 1 JHEF COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCC#N)cc1OC 4049624 SDHRGHRWKSFZQF-ICSRJNTNSA-N 458.312 3.588 30 1 JHEF CC(=O)N1CCN(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc(C#N)cc2)CC1 82158810 TVUYYHJXDYGNAK-UHFFFAOYSA-N 488.979 3.628 30 1 JHEF C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 82172718 IXVZJKISPYYNEX-RBBKRZOGSA-N 488.698 3.901 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC(=O)[C@@]32C)C1 136462850 GMKKYUOVUDHFQR-PNSKYDRMSA-N 468.590 3.560 30 1 JHEF C[C@@H](c1cc(O)c2c(c1)CC[C@@H]1[C@H]2C[C@@H]2O[C@@]23CC=CC(=O)[C@]13C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 142765760 ARFKQZFIEWFLNC-XUJWMNCMSA-N 466.574 3.873 30 1 JHEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccc3ccccc3n2)CC1 220992072 QOLUCUKEVFALFK-UHFFFAOYSA-N 479.544 3.819 30 1 JHEF O=C(NO)[C@]1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)F)cc3)cc2)CCC2(CCNCC2)C1 299860758 JVKDGTTXLCSABF-QHCPKHFHSA-N 496.532 3.652 30 1 JHEF C/C(NCCCO)=C1/C(=O)CC(C)(C)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587757907 VLBATDVJWQCJSX-MLGCVUICSA-N 453.396 3.953 30 1 JHEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cc(OC)c(O)c(OC)c1 621441620 DBMUAAVQOJPEPB-NIXMEZJWSA-N 473.522 3.814 30 1 JHEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCS(=O)(=O)O)C1=O 2356792372 JQGCJRKOCVOEJC-WUTZQBGQSA-N 451.585 3.501 30 1 JHEF C#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13726064 NZDIINFAPXNEAX-QHCPKHFHSA-N 493.947 3.884 30 1 JHEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)CNC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13833191 PAFZUJLYGPQSHD-RUZDIDTESA-N 475.543 3.756 30 1 JHEF O=CCN1C(=O)[C@@H](NC(=O)CCc2c[nH]c3ccccc23)N=C(c2ccccc2)c2ccccc21 73129398 DGLJRWHGOODBEV-MHZLTWQESA-N 464.525 3.626 30 1 JHEF Cc1c(C#N)cccc1N[C@H](C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116738219 OASHBLIBRHUWAU-QGZVFWFLSA-N 460.534 3.685 30 1 JHEF Cc1c(C(=O)NCC#CCN(C)C)sc2ncnc(Nc3cccnc3O[C@H](C)C(F)(F)F)c12 118816386 JOMRMPSBXHYIEP-CQSZACIVSA-N 492.527 3.763 30 1 JHEF C=C1C(=O)O[C@H]2/C=C(/C)C[C@H](OC(C)=O)/C=C(/C)C[C@H](OC(C)=O)/C=C(/C)C[C@H](OC(C)=O)[C@H]12 195224980 AEECRLMJHMQCTF-HMKSUDQRSA-N 474.550 3.902 30 1 JHEF CCCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 253851937 LSIMIARRTLVGOC-OYOZGVBPSA-N 450.522 3.976 30 1 JHEF C[C@]1(Cc2cccc(CO)c2)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(C(N)=NO)cc2)O1 1857641356 WVHDZXKLSFAYOT-SANMLTNESA-N 496.560 3.977 30 1 JHEF C=C[C@](O)(CC[C@](C)(O)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@@]1(C)CCO)C(C)C 2356486636 YRQFYKSMKWNJFZ-FAQGKZJYSA-N 492.697 3.543 30 1 JHEF C=C(C)[C@@H]1COc2c(C)cc3oc4c(C[C@@H](OC(C)=O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O 2356575435 MVIYDMFZAYXAHI-XKDCRVNJSA-N 482.529 3.823 30 1 JHEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)CON=C(c2ccccc2)c2ccccc2)CC1 13833178 AUPLSCMPTRAIEA-VWLOTQADSA-N 453.546 3.568 30 1 JHEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCCCCC#Cc1c[nH]c(=O)[nH]c1=O 28566486 FFHKRNISLKGULJ-CVXDSQQRSA-N 486.612 3.972 30 1 JHEF N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc5c(c4)OCO5)C[C@H]2C3)c1 28649833 HNKGQFCSTNCCEX-BBFADADBSA-N 488.588 3.698 30 1 JHEF COc1cccc(C(=O)Nc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)N=C(N)N)cc2)c1 29040180 MDOSRCPRSHWNNO-UHFFFAOYSA-N 467.529 3.883 30 1 JHEF CC(C)C[C@@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](CSc1ccccc1)C(=O)NO 40393167 BLTVGRLFBAPWPF-VSKRKVRLSA-N 472.607 3.717 30 1 JHEF CN(C)CCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)O)cc3)c3ccccc32)nc2ccccc21 43019263 FQBVNLBZJCCNHX-URGPHPNLSA-N 497.555 3.764 30 1 JHEF CCCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 82155467 BRNQFMQEVZGSIY-ZWDAVXSWSA-N 457.987 3.601 30 1 JHEF CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95731060 ADEWQMCOYJIEMS-AOJNWGRGSA-N 484.662 3.739 30 1 JHEF COc1cccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2)[C@H](CO)N3)c1 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Cc1cc(C)n(S(=O)(=O)c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587896975 OUIZJVAETKKFEA-UHFFFAOYSA-N 476.385 3.754 30 1 JHEF CCOC(=O)OC[C@H]1O[C@H](C#Cc2ccc(Br)cc2)C=C[C@@H]1OC(=O)OCC 13783117 CXKMSBTWKPLPOW-FGTMMUONSA-N 453.285 3.839 30 1 JHEF COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)cc(OC)c1OC 13818549 UKOIZHVRMHBXCU-UHFFFAOYSA-N 488.548 3.558 30 1 JHEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)CC1 13833276 BXCOOIWGIWUNQX-UIOOFZCWSA-N 467.573 3.660 30 1 JHEF N#C[C@@H](c1cccnc1)N1CCN(CC(=O)NCCC(c2ccccc2)c2ccccc2)CC1 22935708 YBLKPNCSLOPTKL-MHZLTWQESA-N 453.590 3.602 30 1 JHEF C#CCn1cc(C(=O)N[C@H](CC(=O)NC2CCCC2)c2ccccc2)c(=O)c2ccc(Cl)nc21 43010318 HVFHDQPQJULESV-OAQYLSRUSA-N 476.964 3.603 30 1 JHEF CO/N=C1/C2=C(CCN(c3c(N)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C)C2)SC[C@@H]1C 49793603 ZNRMJFHMJAFXTN-FGXUQTDGSA-N 468.579 3.775 30 1 JHEF CC(C)(C)c1cccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)c1 169348314 WJVCBJIKKKVWJS-GOTSBHOMSA-N 476.577 3.636 30 1 JHEF 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ZYEPRTOBWJZGAC-KLJDGLGGSA-N 475.564 3.961 30 1 JHEF N#CCCCN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1 144223758 QUJRSYHOHNLSDT-UHFFFAOYSA-N 466.549 3.825 30 1 JHEF O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2O)cc1)NO 169311354 NLIUTWWWZIVGAG-IXDOJHRFSA-N 471.513 3.812 30 1 JHEF CC(C)(O)c1ccc(N2CCN(c3nnc(/C=C4\C=CC(=O)C=C4F)c4ccccc34)CC2)nc1 299853850 QYFODLVBFWLKOP-OBGWFSINSA-N 471.536 3.955 30 1 JHEF CC(=O)[C@@H]1C(=O)C=C2Oc3c(-c4cc5c6c(cccc6n4)CC5)c(O)c(C)c(O)c3[C@]2(C)C1=O 587215241 DIZLEWOZXGABBN-XHCCPWGMSA-N 455.466 3.611 30 1 JHEF Nc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(=O)O 587877717 SOFRBXMHKNBQHV-UHFFFAOYSA-N 456.123 3.747 30 1 JHEF CC(=O)Nc1ccc(S(=O)(=O)N2C/C(=C\c3ccncc3)C(=O)/C(=C/c3ccccc3F)C2)cc1 1857566602 TVZLWIHRSYVVFV-NNFYUIBOSA-N 491.544 3.920 30 1 JHEF CC(C)[C@]1(O)[C@H](C)O[C@@H]2[C@H]([C@@H]3CC(=O)C4=C5CC[C@@H]6CC(=O)CC[C@]6(C)[C@@H]5CC[C@@]43C)[C@H](O)O[C@@H]21 2356433183 ZPXIURGTRHEWHP-QKKRLSRCSA-N 486.649 3.965 30 1 JHEF CO[C@H]1CC(=O)C(C)(C)C2=C(O)C(=O)[C@]3(C)[C@H]([C@@H](O)C[C@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@@]543)[C@]21C 2356590005 ASAORVRABQSVMG-JXZJFBOQSA-N 470.562 3.713 30 1 JHEF CCOc1cc(C=NN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)ccc1O 2356729054 DDOJRJASLCAMJH-QDPGVEIFSA-N 494.551 3.991 30 1 JHEF COc1ccc(C#Cc2ccc([C@H]3[C@H]4CN(Cc5ccncc5)CCCCN4[C@H]3CO)cc2)cc1 95874899 VBMZWQOEGAYYCD-NGDRWEMDSA-N 467.613 3.915 30 1 JHEF O=S(=O)(c1cccc(F)c1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@H]21 95877621 LMZISLQQFQDRJH-BYXVTNLJSA-N 480.536 3.903 30 1 JHEF CC(=O)CC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)Cc3ccccc3)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1 473134981 KLKCLCRATZRNOY-XMOZQXTISA-N 492.612 3.740 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)C2=CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 2356454236 DGQQSGDPWKERCQ-QCKWKYBOSA-N 470.606 3.784 30 1 JHEF N#Cc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@@H](CO)N3)c1 95877517 QSONSJMYLYCXNT-GPUOULLFSA-N 463.534 3.903 30 1 JHEF C[C@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)C(F)(F)F)cn3)ccc2F)N=C(N)OC[C@@H]1F 169702961 SHANBBFTGPRBCZ-MAUKXSAKSA-N 494.367 3.948 30 1 JHEF Cc1cc(OCc2nnc(S[C@H]3C=CCCC3)n2-c2cccnc2)ccc1C#CC1(O)COC1 621485984 XKAXWLQWGUZNJO-QHCPKHFHSA-N 474.586 3.863 30 1 JHEF CC(C)(O)c1ccc(N2CCN(c3nnc(CC4=C[C@H]5O[C@]5(F)C=C4F)c4ccccc34)CC2)nc1 1857582810 JLICQEDOBFVDHH-YIXXDRMTSA-N 491.542 3.979 30 1 JHEF CC[C@@H]1C[C@@H]2[C@@H]([C@@H]3C=C[C@@H]4C=CC(O)=C5C(=O)N[C@@H](CCCNC(=O)C=CC=C[C@@H]4[C@@H]32)C5=O)[C@@H]1C 2356323370 BIOWYFXUBBMGKM-DBSBXUTOSA-N 476.617 3.791 30 1 JHEF CC(C)Oc1c(Br)c(Br)n(Cc2ccccc2)c1/C(O)=N/c1nn[nH]n1 26278766 SBZLQGBZACKKBV-UHFFFAOYSA-N 484.152 3.998 30 1 JHEF CCNCc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)cc(OCCNC)c1O 85597111 SGJWDGZAAVHFRN-SOFGYWHQSA-N 456.583 3.505 30 1 JHEF biogenic,in-vitro CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)C#N)cc21 96282247 DNLMGEWSHYRTDB-KMDXXIMOSA-N 471.548 3.579 30 1 JHEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(Cl)c(Cl)cnc3[nH]2)cc1 586959564 RLVOPMISUJPIDU-UHFFFAOYSA-N 460.339 3.512 30 1 JHEF CCOC(=O)c1nn(C(=O)c2cc(C)nc3ccc(Br)cc23)c(OCC)c1C#N 587875682 GEDXEEUNGWAPAX-UHFFFAOYSA-N 457.284 3.638 30 1 JHEF COc1cc([N+](=O)[O-])c(Br)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889937 GQSPKCCNEJGUHV-UHFFFAOYSA-N 473.110 3.778 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([C@H](O)C(=O)O)cc(C(F)(F)F)c1 587891503 IFZZANZTTOVNRE-SFHVURJKSA-N 460.235 3.841 30 1 JHEF CN1C(=O)N(c2cncc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O 1772621756 UYOSEYMLVDSLQU-FQEVSTJZSA-N 490.463 3.606 30 1 JHEF CCCCCC=C(C)C(=O)O[C@]1(C)C(=O)C=C2C=C(C3=C(C)C[C@H](O)CC3=O)OC=C2C1=O 2356536984 GKVWLPVTYNGYQO-HFJWLAOPSA-N 454.519 3.731 30 1 JHEF CCCCCCCCC[C@H]1NC(=N)NC(CCCO)=C1C(=O)OCCCCCCCN=CNN 2356698779 NSMUEXRQUFYHDF-OAQYLSRUSA-N 480.698 3.635 30 1 JHEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2ncc(C#CC3CCCCC3)cc2C1=O 95732725 NDPUBMYQFYUKKS-VHSZZVNMSA-N 490.648 3.761 30 1 JHEF O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO 95794915 XFRFIHVPRYILDM-CMTIAEDTSA-N 460.549 3.569 30 1 JHEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)[C@H]3O[C@H]3[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 103303527 AZGNIKZHFDJEPU-FRXSAWBWSA-N 498.572 3.772 30 1 JHEF N#Cc1cc(-c2ccnc(Nc3cncc(N4CCOCC4)n3)c2)ccc1OC1CCOCC1 146488923 YSJYNAPMKLZIGV-UHFFFAOYSA-N 458.522 3.548 30 1 JHEF Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3[N+](=O)[O-])C(=O)c3ccccc3C2=O)c1 169333529 JMEDKAFYFBSUCI-UHFFFAOYSA-N 477.498 3.893 30 1 JHEF Cc1cc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cnc1F 204932232 ZMMJKJACIAPGBV-UHFFFAOYSA-N 451.481 3.617 30 1 JHEF Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2C(F)(F)F)no1 215759608 CHDGKEBVEQPUMC-YLOAVBGFSA-N 474.414 3.795 30 1 JHEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(N2CCc3ccccc32)CC1 219343452 NCBZMMXJYFCMMC-UHFFFAOYSA-N 459.529 3.874 30 1 JHEF N#Cc1ccc(OCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 587190056 HOQNMMZIWZQUBG-UHFFFAOYSA-N 491.490 3.936 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn(Cc2ccc(F)cc2)nc1[N+](=O)[O-] 587896305 PQKFGKMFTQUGMR-UHFFFAOYSA-N 461.280 3.996 30 1 JHEF Cc1ccc(CN2CCC(c3noc(COc4ccc(CCC(=O)NO)cc4)n3)CC2)cc1 1857567274 JUJCXWOATPODSF-UHFFFAOYSA-N 450.539 3.775 30 1 JHEF C=C1[C@H](OC(C)=O)C[C@H]([C@H](C)[C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)[C@H](O)[C@@H]2C(C)=CC[C@@H]12 2356497876 BKTHKTZUHUSHHA-MYJIJPLZSA-N 462.583 3.903 30 1 JHEF CC(C)N(CC(=O)N(CC(=O)NO)C(C)(C)C)C(=O)Nc1ccc(Oc2ccccc2)cc1 26716402 ZNNSGWVSEZETLO-UHFFFAOYSA-N 456.543 3.854 30 1 JHEF O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C\c2ccccc2F)c([N+](=O)[O-])c1 33366799 OTRJEGJIBJRFQN-UUYOSTAYSA-N 458.427 3.679 30 1 JHEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CCCCC3)cnc2O[C@@H]1CN(C)Cc1ccncc1 95701892 RTUJYBNUJOKVFQ-VHFRWLAGSA-N 490.648 3.761 30 1 JHEF CCc1nccc(-c2ccc(C(=O)N3CCN(C)C(C)(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 202383827 RELRWUUHZBTYKR-UHFFFAOYSA-N 471.580 3.993 30 1 JHEF C=C1[C@@H](O)[C@H]2/C=C/C[C@@H](C)C[C@@](C)(O)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C 257489621 NAEWXXDGBKTIMN-PGDWJFNISA-N 493.644 3.738 30 1 JHEF CC(C)NC(=O)N1CC[C@H](/N=C2/N[C@@H]3C=C(F)C=C[C@@H]3N(CC(F)F)[C@@H]3C=CC(Cl)=C[C@@H]23)C1 914431349 QPXRZHIUNWUCFG-UTBUEMAESA-N 483.966 3.585 30 1 JHEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 20561436 YBDSRLSRPXTTJZ-NGRKUPFUSA-N 473.522 3.816 30 1 JHEF Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2c[nH]c5ccccc25)=CC4=NCC3)cc1 28895580 DDIOUTKBVWFWIF-UHFFFAOYSA-N 484.581 3.773 30 1 JHEF COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C(O)(C(F)(F)F)C(F)(F)F)c(F)c1 36161746 WVWYMPHEDAYNLZ-UHFFFAOYSA-N 471.300 3.890 30 1 JHEF COCOc1c(OC)cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCOC)c(OC)c2)cc1OC 43151792 LZFKDHLOJFADBV-FIFLTTCUSA-N 474.506 3.982 30 1 JHEF COc1ccc(/C(C)=N/OCCOc2ccc(C[C@H]3CO[C@@](C)(C(=O)O)OC3)cc2)cc1OC 102807100 CHQBLSRHSFZTFW-BZZFYRIMSA-N 473.522 3.530 30 1 JHEF C=C([C@H](/C=C/[C@@](C)(O)COC(C)=O)OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 145394409 MPJVSDYXVAGFHX-AJVLGHIRSA-N 462.583 3.595 30 1 JHEF N#Cc1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2cc1C(F)(F)F 586946268 IKAUBKMAQOCDKK-CQSZACIVSA-N 450.442 3.578 30 1 JHEF C[C@@H](CO)NC/C=C1\C(=O)CC(C)(C)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587745361 FNJGNMKDVRTGLQ-OEJIHNIYSA-N 453.396 3.604 30 1 JHEF CCC[C@@H](NC(=O)NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587885213 YAUJPQHJWRDIQH-OAQYLSRUSA-N 490.387 3.756 30 1 JHEF CCN(CC)S(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC 587897013 ZGVYJZOJTFLJBJ-UHFFFAOYSA-N 483.417 3.743 30 1 JHEF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C#N)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1 653844329 WABKHGUEMLWJDV-UHFFFAOYSA-N 474.542 3.848 30 1 JHEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4OC(=O)CC=CC4=C(C)[C@@H]3C[C@H](O)[C@@]12C 2356629598 KPKHBVCOOBDWBC-FFVIVEHUSA-N 468.590 3.885 30 1 JHEF 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CC[C@@H](C)C[C@H](C)C[C@@](O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C=C([C@H](C)CO)C(=O)C=C12 103268009 BGVIFZCMSUQDTG-NUUYCYPOSA-N 450.616 3.584 30 1 JHEF N#Cc1ccccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O 219755032 ZVQXEFMOZYMRFN-FQEVSTJZSA-N 464.481 3.619 30 1 JHEF COc1ccccc1/C=C1\Oc2c(C)c(O)c3c(c2C1=O)OC1=CC(O)=C(C(C)=O)C(=O)[C@@]13C 299821952 CQPNCOSPSWYHTO-IXTHLRQQSA-N 460.438 3.843 30 1 JHEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccn3C)c(C#N)c2c1 587621039 MFDBZQFQYRTBBD-UHFFFAOYSA-N 451.464 3.763 30 1 JHEF COc1ccc2c(c1)OC(=O)[C@H]([N+](=O)[O-])[C@@]21NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963830836 CMBUIDBWZHZFJX-AHKZPQOWSA-N 485.496 3.709 30 1 JHEF C=C1C[C@@]2(CNC(=O)c3cccc4nc(C(=O)NCCN5CCCCC5)cn34)C[C@@H]3C[C@@]3(C)[C@H]1C2 2356630519 TYIYUAUXQOBXLN-KSQLPSAESA-N 475.637 3.662 30 1 JHEF CCN(CCC#N)C(=S)N(C[C@@H]1CCOC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)nc1 36184792 RVWURLOHGAYONF-ZDUSSCGKSA-N 484.466 3.757 30 1 JHEF C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)[C@@H]1c1sccc1SCC(=O)OC 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3.707 30 1 JHEF CN/C(=N\S(=O)(=O)c1ccc(C(=O)O)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 95571870 MLHWGNKOTOBZKF-OAQYLSRUSA-N 496.976 3.806 30 1 JHEF CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1)O2 95794802 QURWGNLPZZEIES-VRUMLPLGSA-N 463.622 3.831 30 1 JHEF C#Cc1cc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3nc(NC(=O)OC)[nH]c3c2)c(F)cc1F 225802767 QYINTMXPMNVIJU-VWLOTQADSA-N 474.423 3.855 30 1 JHEF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)nc3C#N)C2)cc1 261101959 GNJIVUSCEGKRGE-QKYXUNIQSA-N 456.493 3.842 30 1 JHEF C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CNC4CC4)cc23)c1 473122288 IUUHKMMSPMWKTL-XBGMYJNYSA-N 469.545 3.769 30 1 JHEF CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)O[C@@H](C)[C@H](N)C(=O)O 473135488 IPBQIUXFMHESEL-NSHGMRRFSA-N 483.539 3.526 30 1 JHEF CC(C)[C@@H](NC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O 587879707 GABOJLNBMDQSMC-OAQYLSRUSA-N 461.345 3.543 30 1 JHEF COc1ccccc1Oc1nc(C)c([C@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1C#N 963466753 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CCOc1ccccc1COC(=O)N1CCN(Cc2cnc(C)n2Cc2ccc(C#N)cc2)CC1 13444551 PPSUJYUXOZCAFU-UHFFFAOYSA-N 473.577 3.965 30 1 JHEF N[C@@H](CS)CN1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 28005139 VAEJEIDSQPNLQG-WIYYLYMNSA-N 481.891 3.560 30 1 JHEF C#CCn1cc(C(=O)N[C@H](C(=O)NC2CCCCC2)c2ccccc2)c(=O)c2ccc(Cl)nc21 43009567 ZNPVHOBBSVTIKL-QFIPXVFZSA-N 476.964 3.603 30 1 JHEF COc1cccc(CN2CCCCN3[C@@H](CO)[C@H](c4ccc(C#Cc5cccnc5)cc4)[C@@H]3C2)c1 95874966 FYXDACSVJWFKDE-OIFRRMEBSA-N 467.613 3.915 30 1 JHEF CCc1nccc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 114415106 ZVPHKLXUDOPXIM-UHFFFAOYSA-N 469.564 3.747 30 1 JHEF Cc1c(C(=O)NCC#CCN(C)C)sc2ncnc(Nc3ccc(C#N)cc3OC(CF)CF)c12 169708379 DWVOZFMDLJYHTQ-UHFFFAOYSA-N 498.559 3.596 30 1 JHEF CCN1CC[C@H](CN(C)C(=O)c2cc(-c3ccnc(C)c3C#Cc3ccc(N)nc3)ccc2F)C1 202384171 ZVAPFNNTAMBNOY-OAQYLSRUSA-N 471.580 3.987 30 1 JHEF C[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1 213418766 XAHWTAYXASVGFG-APTRMMRNSA-N 467.610 3.929 30 1 JHEF 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C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc2c(N(C)C)cccc12 10450256 CHXSTFRHFFMWAQ-HNNXBMFYSA-N 461.971 3.644 30 1 JHEF Cn1c(COc2ccc(/C=C/C(=O)c3cc(-c4nnn[nH]4)ccc3O)cc2)nc2ccccc21 13761569 HBBQEJISIMWYOF-XYOKQWHBSA-N 452.474 3.934 30 1 JHEF CCOC(=O)C1=C(C)N(c2ccc(C)cc2)[C@]2(O)C=CC(O)=C3C(=O)c4ccccc4C(=O)[C@]312 31909672 GZHOJERTNOJLTQ-RRPNLBNLSA-N 457.482 3.788 30 1 JHEF CC(=O)OC[C@@]1(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(C[C@]43CO3)[C@@H](OC(C)=O)C[C@H]21 40915918 NXQQHBXPTQOLRB-CTKAASGBSA-N 462.583 3.815 30 1 JHEF OC[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H]2CN(CC3CCOCC3)CCCCN12 95877290 CUZIWLSYIOFIPC-NLDZOOGBSA-N 462.609 3.877 30 1 JHEF Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OCCO)cc2)no1 96176631 GDQLYMVOQCZNQX-QHCPKHFHSA-N 477.517 3.931 30 1 JHEF CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118913562 FNPXMHRZILFCKX-GFLPKIQLSA-N 488.577 3.699 30 1 JHEF fda O=C(C#Cc1ccccc1)N/C=C/C[C@H]1C[C@@H](O)CC/C=C/Cc2cc([N+](=O)[O-])ccc2C(=O)O1 473123233 LLYSKDQZFGPENI-LTGGRSOMSA-N 474.513 3.835 30 1 JHEF COC(=O)C(=NNc1ccccc1OC)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587744925 DJBRYOWZZFQBJP-LAJNKCICSA-N 464.335 3.987 30 1 JHEF C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)C[C@@](C)(O)CCC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C 2356635877 NJKNOVMUCDFVLS-IDDVHEMCSA-N 451.607 3.600 30 1 JHEF CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c(Cl)cc(C#CCO)cc21 13471152 OHRYZRDOLHVZQW-HHHXNRCGSA-N 462.977 3.761 30 1 JHEF C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21 13642802 OENDJQYCPXNUJP-UHFFFAOYSA-N 451.911 3.791 30 1 JHEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-n1nccn1 95584968 FZTJMQVISUCCHA-UHFFFAOYSA-N 458.912 3.842 30 1 JHEF COc1cccc(CN2CCCCN3[C@H](CO)[C@@H](c4ccc(C#Cc5cccnc5)cc4)[C@@H]3C2)c1 95874963 FYXDACSVJWFKDE-JBOQNHBVSA-N 467.613 3.915 30 1 JHEF CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)[C@@H](C)c3ccccc3)CC2)nc1C 140935541 NYKDGMAQHBPJEP-SFHVURJKSA-N 482.606 3.668 30 1 JHEF Cn1cnc2c(-c3cnc(OCC[C@@H]4CCN5CCC[C@@H]5C4)c(C(F)(F)F)c3)nc(C#N)nc21 1772610247 MHXMUGMWUHKTSL-GOEBONIOSA-N 471.487 3.959 30 1 JHEF N#CC1(NC(=O)[C@@H]2Cc3ccc(c(-c4cccnc4)c3)OCCCCOc3ccccc3C(=O)N2)CC1 1772622571 JVAZQSFMIWMAON-DEOSSOPVSA-N 496.567 3.813 30 1 JHEF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCc1ccccc1 3993520 XOUKCBASQKGKGX-RJCFZKRGSA-N 481.508 3.630 30 1 JHEF Cc1nc(/C=C/[C@@H]2C[C@@H]3O[C@@H]3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 40405089 HQOMWNCHRWPRQE-PAHOANEJSA-N 479.639 3.697 30 1 JHEF COCCCn1c(CN2C(=O)/C(=N/OCCCCOC(C)=O)c3ccccc32)nc2ccccc21 43009258 AGBCTQQPZFXYEY-AZPGRJICSA-N 478.549 3.684 30 1 JHEF C=C1C2=CC(=O)O[C@@H](C3=CC(=O)O[C@@H]3OC)[C@]2(C)CC[C@H]1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC 238734728 MQTLIWQMWFDHAP-OTLZIYCBSA-N 498.572 3.617 30 1 JHEF C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)CC[C@H](OC(C)=O)[C@]5(C)[C@@H]2[C@H](OC(C)=O)C[C@H]1[C@H]3OC(C)(C)O4 504454629 WNHVKICGUWSRLG-XPRVYQBYSA-N 474.594 3.978 30 1 JHEF biogenic Cn1c(Br)nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587889908 FKOKAJAEYZZCDR-UHFFFAOYSA-N 479.987 3.962 30 1 JHEF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](CN3CCN(CC=Cc4ccccc4)CC3)C(=O)O[C@@H]1C2 2356746382 ROHRUTAYOFATLK-QJSCDEBDSA-N 450.623 3.844 30 1 JHEF CCCCCCCCC(=O)NCC(=O)NC[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O 36190189 SKEXRYFLGKXYGL-JIKDVXQFSA-N 450.620 3.964 30 1 JHEF N#Cc1ccc(N2CCN(C(=O)CCCCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1 64638002 OLZICPZIOHTXSU-UHFFFAOYSA-N 461.591 3.840 30 1 JHEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCC3CCCC3)cnc2O[C@H]1CN(C)CC1CCOCC1 95726410 FJENUVVHIRCFPZ-LOYIFYEOSA-N 497.680 3.592 30 1 JHEF CON(C)C(=O)c1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890549 LULNEHCUOCFDRW-UHFFFAOYSA-N 474.138 3.693 30 1 JHEF CCOC(=O)NC(=S)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587895570 GAMLSJPETXXGNZ-UHFFFAOYSA-N 465.362 3.542 30 1 JHEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@H](O)[C@@H]1C[C@@H]3O)[C@H](C)C(=O)O 1857590198 GBHCASQTLCYQBV-HFIMNGLHSA-N 474.638 3.884 30 1 JHEF C=C(C(=O)OCCOC(=O)C(=C)[C@H](O)c1ccc(Cl)cc1)[C@H](O)c1ccc(Cl)cc1 1857606020 MROJMBIYSSSXTD-PMACEKPBSA-N 451.302 3.959 30 1 JHEF C/C=C(/CO)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)[C@@H]1C[C@@H]3O 1857614778 XBLLVTMPRLZIAG-SOLDAZNKSA-N 460.655 3.936 30 1 JHEF Cc1ccc(S(=O)(=O)[C@]2(CC#Cc3ccc(Br)cc3)SC(=O)NC2=O)cc1 1484958 LXBRWNLPUFPAPP-IBGZPJMESA-N 464.362 3.652 30 1 JHEF CCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC3)cc2C)c1 28970135 DMYSRZBLJSUUJP-UHFFFAOYSA-N 460.596 3.854 30 1 JHEF COC[C@@H]1CCCN1/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1 40847868 ITVLSWHERKANSP-KANZSPMSSA-N 474.544 3.784 30 1 JHEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc2ncc(C#Cc3cccc(F)c3)cc2C1=O 95729251 QJCUWZPLDSELBK-BUEREQSYSA-N 493.623 3.963 30 1 JHEF C[C@@H]([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)C(=O)CC[C@H](O)[C@H]1C[C@H]3O 118936821 DGMHVWLIESGCSH-WZRLEWDSSA-N 474.638 3.655 30 1 JHEF endogenous,in-man C=C1C(=O)O[C@H]2/C=C(/C)C[C@H](OC(C)=O)/C=C(/C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)[C@H]12 169293638 AEECRLMJHMQCTF-ZWSZIYJLSA-N 474.550 3.902 30 1 JHEF C#Cc1cn2c(-c3ccc(C(=O)NC4(C#N)CC4)c(C)c3)cnc2c(NCCC(F)(F)F)n1 199093428 LTDPIZXAJBAEDR-UHFFFAOYSA-N 452.440 3.836 30 1 JHEF CCC(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3 238750504 KHQMXOUCRGMHIQ-XIVQZWOISA-N 456.491 3.729 30 1 JHEF CCC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 1857754302 WWNYGWVXNBKAJJ-UHFFFAOYSA-N 463.557 3.588 30 1 JHEF C[C@H](C(=O)NCc1ccccn1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@H](C)[C@@H]2[C@H]1O 2356286091 PWOSYVJDYHFUOB-UIPZHAQWSA-N 488.632 3.827 30 1 JHEF N#Cc1cccc(C(=O)Nc2nc3cc(C(=O)N4CCCCC4)cnc3n2C2CCOCC2)c1 64504080 ZWVWCKOJGDHDIG-UHFFFAOYSA-N 458.522 3.533 30 1 JHEF Cc1nc(N[C@@H](C)c2cccc(S(=O)(=O)NCC#N)c2)cc(-c2ccc3ccn(C)c3c2)n1 141809548 RUPYSKCBOYNLHB-INIZCTEOSA-N 460.563 3.919 30 1 JHEF CCNc1nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(C(=O)O)cc2s1 587898912 PDRXHBGDDJPZEG-UHFFFAOYSA-N 462.358 4.444 30 1 JHEF CC1(C)OB(c2cnc3c4c2[C@]2(C[C@@H](OCc5ccc(CN)cc5)C25CCC5)N3CC4)OC1(C)C 963271433 UCOLGZPKJXEVBT-DFHRPNOPSA-N 473.426 3.570 30 1 JHEF CCOc1ccc(CC2CCC(CC(=O)NO)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 1772644997 UHKNEXVMKSLWAS-UHFFFAOYSA-N 467.570 3.529 30 1 JHEF C[C@](O)(CS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857581102 POKODIXJYMRAGG-KRWDZBQOSA-N 496.385 3.639 30 1 JHEF C=C1[C@@H](O)[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 2356740404 GPCJCBIEJCXNKC-AAFPMCLJSA-N 463.618 3.766 30 1 JHEF CC(=O)c1cc(NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)ccc1O 2356764628 WSSXORBDFYEFLR-AREMUKBSSA-N 477.469 3.589 30 1 JHEF C[C@H]([C@@H](O)[C@H](O)[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 2356858376 SZOUQAKVOGMLFN-NKJHZJRESA-N 460.655 3.790 30 1 JHEF CC(C)C[C@H](NC(=O)CN1CCC(c2ccccc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1 14972172 IVVYCBBKQYBPIG-SXOMAYOGSA-N 490.648 3.622 30 1 JHEF C=CCN1C(=O)[C@@H]([C@H]2SC(=S)N(CCCCCC(=O)O)C2=O)c2cc(Br)ccc21 28863713 ZRDHXNOVHBUNOH-IAGOWNOFSA-N 497.436 3.939 30 1 JHEF CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@@H](S)CCS 36757861 ALOQRLGFDCPDSP-MSOLQXFVSA-N 470.682 3.597 30 1 JHEF C=[S@@](=O)(/N=C/[C@@H](C#N)C(=O)c1cccs1)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 169727218 PSEXATRGFVBYFA-QIHIGDCGSA-N 454.489 3.927 30 1 JHEF CC[C@@H](C)C(=O)O[C@H]1O[C@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5C=CO[C@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@@]13[C@@]1(CO1)C2 255201309 BZJWWLQUDLNCGD-PTUAJGIDSA-N 490.593 3.719 30 1 JHEF CC(=O)OC[C@@]12CCC[C@@]3([C@@H]4[C@H](OC(C)=O)OC=C(C(=O)CCC(C)C)[C@@H]4C[C@@H]13)[C@H]2OC(C)=O 2356608591 DGMVLYHSSDLCMR-FKXPRRGESA-N 476.566 3.712 30 1 JHEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C 103649592 VOEWOONCNPHZKM-QQYUXEJHSA-N 482.552 3.677 30 3 JHEF 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462.977 3.761 30 1 JHEF O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCN(Cc2ccccc2)CC1 13521077 ATFPFLNWBZIBTJ-UHFFFAOYSA-N 480.586 3.580 30 1 JHEF 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)O)C(=O)C=C12 26473571 XRJZHQPAQPJSOX-VPXOTZCPSA-N 450.572 3.634 30 1 JHEF C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc(Br)cc2)C1=O 28651652 IEQCCUAYLPZHBU-IHKIULADSA-N 474.296 3.538 30 1 JHEF CC(Cl)(Cl)[C@H](NC(=O)c1ccc(OC(F)(F)F)cc1)N/C(=N/C#N)Nc1ccc(F)nc1 28866630 GRYFUKKPZZSJJK-OAHLLOKOSA-N 493.248 3.908 30 1 JHEF C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C 28900012 MBZPYSATAQTKSV-SFPMZPPXSA-N 462.583 3.881 30 1 JHEF C=C[C@@](C)(CC[C@H](O)C(=C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C 34363974 RLQWNZUFDRUTMZ-QHIZPXMZSA-N 453.627 3.823 30 1 JHEF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cncnc2)cc1C#N 95581284 OVIJPKPOMBISSP-UHFFFAOYSA-N 466.910 3.995 30 1 JHEF 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C#CCn1cc(C(=O)N[C@@H](CC(=O)NC2CCCC2)c2ccccc2)c(=O)c2cc(F)c(Cl)nc21 43059591 VOPPHZPYEWWGPE-NRFANRHFSA-N 494.954 3.742 30 1 JHEF CCCc1c(O)ccc2c1O[C@@](c1cc(C#N)c(=O)n(CCOC)c1)(c1ccccc1O)CC2=O 587483943 FMQDOYQULPSPFU-MHZLTWQESA-N 474.513 3.639 30 1 JHEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@@H]1CC[C@@H]1C(=O)OC[C@H]1OC(C)=O 1857543093 DYMFSJLNXUUSHN-BDLAIMMBSA-N 478.582 3.755 30 1 JHEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2C(=O)C[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 59369686 SPAMVCDESKNMPV-ANWCTLGNSA-N 496.556 3.740 30 3 JHEF N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 27983569 VQNYIQPZXRNJMG-UHFFFAOYSA-N 458.610 3.599 30 1 JHEF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(C#N)cc3)n2)cc1 84687106 IUQJFYIXPYOHPS-OAQYLSRUSA-N 482.587 3.872 30 1 JHEF CNC[C@H](C)CCCCCC(=O)CC(=O)/C=C(\CO)c1cc(OC)c(O)cc1Cc1ccc(N)nc1 85630619 CYOBGFLTUYZBSC-VVJWVBNBSA-N 497.636 3.679 30 1 JHEF biogenic,in-vitro 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1857565007 DJZOJNSWIVUPHD-UHFFFAOYSA-N 450.543 3.849 30 1 JHEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]1CO[C@H](C(=O)OCCCC)[C@H](CC(=O)O)C(=O)O 2356730603 VNLMUYUQEVFVJO-NGXSRBAFSA-N 468.587 3.662 30 1 JHEF OC[C@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H]2CN(CC3CCOCC3)CCCCN21 95877289 CUZIWLSYIOFIPC-ULNSLHSMSA-N 462.609 3.877 30 1 JHEF C/C(NCCCO)=C1/C(=O)CC(C)(C)C[C@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963175436 GYMPYEMVZMMZTE-CHNFADHASA-N 488.934 3.788 30 1 JHEF O=C(/C=C/c1ccc(OCc2nc(C3CCN(Cc4ccccc4F)CC3)no2)cc1)NO 1857620775 BWRZWXUPIOPVQH-JXMROGBWSA-N 452.486 3.686 30 1 JHEF CC(=O)OCC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 2356342453 ARPLCFGLEYFDCN-QSGWMAGNSA-N 452.950 3.569 30 1 JHEF CC=C(C)C(=O)O[C@@H]1[C@H](C)[C@H](C)C[C@@]12C1=CC(OC)=C(OC)C(=O)[C@@]13COc1c4c(cc2c13)OCO4 2356372360 CLWJMGICRMLBAY-NGTXYJGTSA-N 494.540 3.864 30 1 JHEF 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C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@H]1CC[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O 196408115 AXJMDVBISSHYGL-JJZMETKNSA-N 460.567 3.779 30 1 JHEF N#C[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 205030142 JLMVXQXJFDUZCZ-DYESRHJHSA-N 462.485 3.588 30 1 JHEF COCC[S@](=O)CCC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1 653735436 FOQIPEHFYNJEAL-CKCYCSJHSA-N 473.541 3.628 30 1 JHEF CO/N=C1\C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]3[C@]1(C)CCC(=O)Nc1c(O)ccc(C(=O)O)c1O 1857774384 PQWULNLTAPMWHS-YQBIHGKYSA-N 470.522 3.667 30 1 JHEF COc1ccc(/C=N/n2cnc3c4cc(Br)ccc4nc-3c2O)cc1CN1CCOCC1 8829129 OUTQVWPKCYYSKO-RPPGKUMJSA-N 496.365 3.727 30 1 JHEF C/C=C(\C)C(=O)[C@H]1c2cc(OC)c(OC)c(O)c2-c2c(cc3c(c2OC)OCO3)C[C@@H](C)[C@H]1O 49021820 AEBDJASMVJXWIR-JJXKJSPDSA-N 470.518 3.986 30 1 JHEF CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@@H]1CO 95877758 MJFPPHSBYXUFRC-HRNNMHKYSA-N 477.561 3.927 30 1 JHEF 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C=CCN(C)C(=O)C[C@@H]1c2nc(Nc3cccnc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841636 FTOYPXRNTOBEGJ-IGDHQNPBSA-N 470.639 3.732 30 1 JHEF biogenic COC(=O)[C@]1(C)[C@@H]([C@@]2(C)[C@H]3CC(=O)C(C)(C)[C@@H]2CO3)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 205108386 QHMOOVHWNMBTJZ-SSQRJYANSA-N 486.561 3.631 30 1 JHEF O=C(CCCCCCC(=O)Nc1nnc(-c2ccc(I)cc2)s1)NO 299819024 AZGNGEBEAMIGQM-UHFFFAOYSA-N 474.324 3.594 30 1 JHEF CC(=O)O[C@@H]1C[C@H](C(C)C)[C@H]2[C@@H]([C@@H]3C=C(C)C(=O)CC[C@](C)(OC(C)=O)[C@@H]2O3)[C@]1(C)OC(C)=O 2356517548 NGJFZHKMWSHLES-DQRWPFNMSA-N 478.582 3.547 30 1 JHEF O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ncccc2c1)NO 28898979 UQHOEZZMKKZSOR-QFIPXVFZSA-N 464.522 3.924 30 1 JHEF C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@H](c1ccccc1)CN2 82228020 VVKGCAJBCIJBEV-SFHVURJKSA-N 471.344 3.895 30 1 JHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CC[C@@H](C(=O)OC(C)(C)C)C3)c2)cc1 113409252 WUTMXGJPPOEWML-FQRUVTKNSA-N 474.601 3.957 30 1 JHEF 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3.622 30 3 JHEF C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(Cl)c1 209546767 MLLFXVBPZQUQFI-JTQLQIEISA-N 467.320 3.692 30 1 JHEF CC(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1 220980981 ZFJPSXNMMOFICO-UHFFFAOYSA-N 466.542 3.568 30 1 JHEF CCC[C@H]1CC[C@H](N(Cc2ccc3c(c2)OCO3)c2nc(C#N)nc(N3CCOCC3)n2)CC1 1857601962 ZCIZKXJBEHMMAB-KESTWPANSA-N 464.570 3.674 30 1 JHEF C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](O)C=C2CC=CC(=O)[C@@]21C)[C@@H]1C[C@]2(C)O[C@@]2(C)[C@@H](O)O1 2356480530 HFQANYIKPYWTKW-YLMOZDSDSA-N 450.575 3.927 30 1 JHEF CC=CC=CC(=O)[C@@H]1[C@H]([C@@]2(C)OC(=O)C(C)=C2O)[C@H]2C(=C(O)C=CC=CC)C(=O)[C@@]1(C)C(=O)[C@]2(C)O 2356671932 POOKHYNGUAZJAE-AVHYBDBNSA-N 496.556 3.551 30 1 JHEF N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(c3cccc([N+](=O)[O-])c3)C2=O)cc1 13589500 WBCNUAHNRQZIKX-HHHXNRCGSA-N 492.539 3.959 30 1 JHEF Cc1ccc(NC(=O)CN2CCN(CC/N=C\C3=C(O)C[C@H](c4ccc(C)cc4)CC3=O)CC2)cc1 102027212 SGBPXFQIWUAZOC-KWAZPOIMSA-N 488.632 3.889 30 1 JHEF CC#Cc1cncc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(COC2)[C@@H](Cc2ccccc2)O3)c1 149276646 UZRCBYZWOAYXCE-LEAFIULHSA-N 451.526 3.681 30 1 JHEF C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](CO)C[C@H](C)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 169370700 HJLUMTTXMPIFIX-NHXSLPKHSA-N 493.644 3.596 30 1 JHEF C[C@H]([C@@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4[C@H](O)CCC(=O)[C@]4(C)[C@@H]3CC[C@]12C 257404620 DGMHVWLIESGCSH-YMDAGDJUSA-N 474.638 3.655 30 1 JHEF endogenous,in-man C/C(N[C@H](CO)CC(C)C)=C1/C(=O)CC(C)(C)C[C@]12NC[C@H]1CC(=O)N(C)c3cccc2c31 963027665 OVKJYYZDIWQQBZ-AHMZYURSSA-N 453.627 3.595 30 1 JHEF CCOC(=O)[C@@]1(c2cccc(C#N)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963414179 JJUZXFSHTDRUDZ-PWUYWRBVSA-N 493.519 3.998 30 1 JHEF C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(c3c(C)cccc3O)OC=C2C1=O 1857559737 JIZVPYCGEUQNEV-DOZLGCNXSA-N 480.513 3.870 30 1 JHEF CC(=O)O[C@@H]1C=C[C@](C)(O)C[C@H](C)CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]231 2356448154 QHZKOXCMCJMHJE-PPGZQIEJSA-N 493.644 3.979 30 1 JHEF C=C[C@](C)(O)CC[C@@H]1[C@@]23CO[C@@]1(C)[C@H](O)C[C@@H]2C(C)(C)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)C3 2356666870 GCLQXUMZGLUCEL-MIAYUDPPSA-N 478.626 3.716 30 1 JHEF C#CCn1cc(C(=O)N[C@@H](CC(=O)Nc2ccccn2)c2ccccc2)c(=O)c2ccc(Cl)nc21 43021488 JJIMQZHUDXTLTE-FQEVSTJZSA-N 485.931 3.578 30 1 JHEF COc1cccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@@H](CO)N3)c1 95794640 GXXXRRQDROUXCQ-WSOLHVCVSA-N 482.536 3.814 30 1 JHEF Cc1ccc(C(=O)/C=C/C(=O)N(C2CC2)[C@@H](C(=O)NCc2ccccc2)c2ncc(C)cn2)cc1 1857552286 ZMLWDTSYBVZHLZ-ZUSJUXBOSA-N 468.557 3.881 30 1 JHEF CCOC(=O)[C@@H](C#N)[C@H](c1cc2ccc(CC)cc2n2nnnc12)P(=O)(OCC)OCC 1857571186 OJBFWRFEIQOPKR-HKUYNNGSSA-N 459.443 3.850 30 1 JHEF 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@]3(O)CC[C@@]12C 2356449610 RLODFSODJNFIMP-JYNQXVSYSA-N 460.655 3.934 30 1 JHEF CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)C(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@@H]1C(C)C 2356533836 UKGIBFPIOVJMKX-QMCUZEJRSA-N 494.625 3.895 30 1 JHEF Cc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2 596343 WEGFPERYBLWOHU-UHFFFAOYSA-N 475.483 3.714 30 1 JHEF Cc1ccnc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccc(Cl)cc4)c3=S)CC2)n1 103219275 QJNFHXSXVVIBIK-RPPGKUMJSA-N 496.950 3.847 30 1 JHEF N#Cc1cccc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1 114868698 GGYONIYRPREPSV-UHFFFAOYSA-N 465.557 3.994 30 1 JHEF C=CCOc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 144233455 CRDTVWVMZCHTDR-UHFFFAOYSA-N 469.549 3.716 30 1 JHEF CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4c(C)cnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 167408681 JXXSTUWGDVXVLU-UHFFFAOYSA-N 499.525 3.522 30 1 JHEF COc1ccc(C(=O)C/C=N/c2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC 169688172 ZWIJTNCQJHAHJC-WYMPLXKRSA-N 468.535 3.887 30 1 JHEF CC(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962922202 PFVHNPVQEUZWSB-RBBKRZOGSA-N 455.335 3.600 30 1 JHEF Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3cccc(F)c3F)CC2)c1=O 1857575150 RMGDCLKMBKVFSQ-UHFFFAOYSA-N 464.472 3.835 30 1 JHEF C=C1C[C@H](O)/C=C(\C)CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 238734121 BVHUFJCFOXAURN-VFFGVVIOSA-N 476.566 3.899 30 1 JHEF COc1cccc(Nc2cc(-n3ccc4cc(C#N)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)c1 1772590757 UOGCOAYULLKVIC-JOCHJYFZSA-N 488.523 3.883 30 1 JHEF C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)C=C)cc1 1857560677 IOZNUWWFMIDIBW-UHFFFAOYSA-N 475.010 3.798 30 1 JHEF COc1cc2c(cc1O)CC#C[C@H]([C@H](O)CC[C@@H]1CC[C@@H]3[C@H](CN[C@H]4CC(=O)CC[C@@H]43)C1)C(=O)CC2 2356774411 WUAGAHZUMDBZMG-LOLCQUESSA-N 493.644 3.593 30 1 JHEF CCCCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1 2356853732 RIVIZKRGLRRTMP-AZKZNFPZSA-N 495.705 3.865 30 1 JHEF COC1=C(c2c(OC)cc3cc4c(c(O)c3c2O)C(=O)O[C@H](C)C4)C(=O)c2c(O)cccc2C1=O 14885084 DXYLRLZJCGOIFL-SNVBAGLBSA-N 476.437 3.503 30 1 JHEF biogenic Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C#N)cc3)[C@@H](C)C2)CC1 22927064 KQHWUFNWNPCEGY-UGKGYDQZSA-N 460.626 3.727 30 1 JHEF CC(C)/N=C(/NC(=O)OCc1ccccc1)NC1=NC(=O)C(=O)N1c1ccc(Cl)c(Cl)c1 28527953 KWXBBZRDENFNDD-UHFFFAOYSA-N 476.320 3.503 30 1 JHEF O=C1C(NCCc2cc(Br)c(O)c(Br)c2)=CC2=NCCc3c[nH]c1c32 28895442 DUWMVFWSIRWSBW-UHFFFAOYSA-N 465.145 3.503 30 1 JHEF C[C@H](CCc1nc(C#N)c(N)o1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 73224137 OHPBWXLHDZTONA-WPPFBBHBSA-N 471.642 3.659 30 1 JHEF CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95699186 PHGHLRYDNLHADC-KHVXQDHOSA-N 498.689 3.985 30 1 JHEF CC(C)C[C@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O)[C@@H](CSc1ccccc1)C(=O)NO 169369735 BLTVGRLFBAPWPF-BHDDXSALSA-N 472.607 3.717 30 1 JHEF COC(=O)C(C)(C)N(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587880981 IJJLZSLDMZJTGI-UHFFFAOYSA-N 492.359 4.000 30 1 JHEF CC(C)(C)OC(=O)N1CCn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2C1 587890448 HHOYCQACLGFBAS-UHFFFAOYSA-N 463.365 3.651 30 1 JHEF CCCNS(=O)(=O)c1cc(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897292 VZBHVRFIFXUQSN-UHFFFAOYSA-N 453.391 3.701 30 1 JHEF CC1(C)OB(c2cnc3c4c2[C@@]2(C[C@@H](OCc5ccc(CN)cc5)C25CCC5)N3CC4)OC1(C)C 963271447 UCOLGZPKJXEVBT-SKCUWOTOSA-N 473.426 3.570 30 1 JHEF Cc1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(C(=O)CC#N)CC4)n2)nn1C 1772600394 AKGYEBQNHDNTIP-UHFFFAOYSA-N 456.982 3.793 30 1 JHEF Cc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)cc1 1772617152 XVSQCEZTYNZLLZ-MFKUBSTISA-N 460.515 3.858 30 1 JHEF CCCCCCCCC=CC=CC=C[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O 2356450388 SBFPHBDUKAKWJL-FKBYEOEOSA-N 498.686 3.651 30 1 JHEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@H]23)[C@@](C)(OC(=O)CCC)CC[C@H]1O 2356461142 WMCSKYPKBWCVNE-KMCUXPAGSA-N 466.615 3.548 30 1 JHEF Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2c(n1/N=C/C1=CC(=O)C(=O)C=C1)Nc1ccccc1N2 13127418 KPXBQGBGHMUZKR-RPPGKUMJSA-N 493.932 3.825 30 3 JHEF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccn4)cc3)[C@H]2C1 95873484 DQKFKHNBAZXRKI-FCEKVYKBSA-N 466.585 3.938 30 1 JHEF Cc1ccc(-c2nnc(S)n2/N=C/c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)cc1 473247788 IFPVJZKZVMCHPD-HENZHIBLSA-N 495.611 3.710 30 1 JHEF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 586956332 GSIDUXJQRZPYFV-UHFFFAOYSA-N 455.499 3.733 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c([C@@H]2NCCc3nc[nH]c32)c1 587894572 PKEBFBHNYNNUFQ-QFIPXVFZSA-N 457.336 3.801 30 1 JHEF CCN(CC)S(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894890 ABKZRWAAXKDLIA-UHFFFAOYSA-N 453.391 3.734 30 1 JHEF COc1ccc(CC(=NO)C(=O)NCCc2ccc(O)c(Br)c2)cc1Br 2356336418 KOXDPWRJBODQLS-UHFFFAOYSA-N 486.160 3.657 30 1 JHEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNCCCc3ccco3)C(=O)C[C@@H]1C)C2=O 2356580456 VUPFPBXBRUASHD-RKNYENMMSA-N 473.909 3.548 30 1 JHEF O=C(CSc1nnnn1-c1ccc(C2CC2)cc1Cl)Nc1ccc(C#CCO)cc1Cl 28823601 WLMIPQKDBNGKKU-UHFFFAOYSA-N 474.373 3.921 30 1 JHEF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCC#Cc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 72125719 COXISFWBESCIIN-KRWDZBQOSA-N 460.368 3.581 30 1 JHEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ncc(-c3cccc(C#N)c3)cc2C1=O 95700249 DWHGRYKXGDGPFA-PBDKAQRYSA-N 484.600 3.972 30 1 JHEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)[C@@H](Cc2ccccc2)O3)c1 149277082 UZRCBYZWOAYXCE-NAKRPHOHSA-N 451.526 3.681 30 1 JHEF CCCN1CCN(C(=O)c2ccc(-c3ccnc(CC)c3C#Cc3ccc(N)nc3)cc2OC)CC1 202383747 MTSPCKNZCBXQHT-UHFFFAOYSA-N 483.616 3.864 30 1 JHEF C#Cc1ccc(C)c(N2C(=O)c3ccccc3[C@]2(O)c2ccc3nc(NC(=O)OC)[nH]c3c2)c1 223938556 GTGAHXVJBPAONR-AREMUKBSSA-N 452.470 3.885 30 1 JHEF CS(=O)(=O)N1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 224628098 HQZCZQYKCKWGPD-LJQANCHMSA-N 476.436 3.532 30 1 JHEF CC1=CCC[C@H]2[C@@H](C)C[C@@](C)(CC3=C(O)C(=O)C=C(NCCS(=O)(=O)O)C3=O)C[C@]12C 238755486 XVYMCIISLGXJEH-HWZVDDMOSA-N 451.585 3.501 30 1 JHEF CCC(CC)C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 253644780 HWEXVHURJZFMLF-GJDHYZKVSA-N 458.595 3.977 30 1 JHEF N#CC1(c2cc(Cn3cncn3)cc(Sc3ccc(OS(N)(=O)=O)c(Cl)c3)c2)CCC1 473136633 TVPFTVLKZXXRDE-UHFFFAOYSA-N 475.983 3.659 30 1 JHEF COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(\C)[C@@H](O)CC[C@](C)(O)C(=O)/C=C/C(C)(C)O 653883183 XFWRHFHGJSMMOB-NJXWJHQASA-N 488.621 3.892 30 1 JHEF C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)cc1 25965575 UFOIJGKLFSBQOT-QFIPXVFZSA-N 460.534 3.513 30 1 JHEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@H]2C[C@@H]4OCO[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O 43504239 VFVJNOUIJKMRRF-MZNMBFJQSA-N 474.594 3.804 30 1 JHEF CS(=O)(=O)c1ccc(OCc2ccccc2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1 53296798 VLEUYTNYNXNRAU-UHFFFAOYSA-N 493.560 3.642 30 1 JHEF C=C1C(=O)C[C@H]2[C@H](OC(=O)C[C@@](C)(O)CC)[C@@H]1[C@H](OC(=O)/C=C(\C)CC)[C@]1(C)C(=O)C=C[C@H]1[C@@H]2C 72125129 WVZXPWRJFQYUNE-JWNSXLFISA-N 486.605 3.890 30 1 JHEF C[C@H](CCc1nc(C#N)c(N)o1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 73224136 OHPBWXLHDZTONA-HDXGHJHDSA-N 471.642 3.659 30 1 JHEF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)C(C)C)cc1 586933380 QPIJDINSRYFUJV-HXUWFJFHSA-N 493.511 3.765 30 1 JHEF Cc1ccc(N/C=C2/C(=O)c3ccccc3[C@@]23NCCc2ccc(C(=O)N(C)C)cc23)c(C(=O)O)c1 962925470 NGJARSAXKNKZJM-DQDCZBLPSA-N 481.552 3.977 30 1 JHEF COC(=O)C[C@@H]1C(C)(C)C(=O)C[C@@H]2O[C@@H]3C[C@]4(C)[C@H](c5ccoc5)C[C@H](O)[C@]45O[C@]5(C)[C@H]3[C@@]21C 2356434472 SVFTWGFAIYSOFW-ATEWHQNHSA-N 472.578 3.634 30 1 JHEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCS(=O)(=O)O)C1=O 2356792371 JQGCJRKOCVOEJC-VKZMIXJFSA-N 451.585 3.501 30 1 JHEF C=C(C)[C@H](O)Cc1c(O)c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c(O)c(C(=O)CCC)c1O 13380625 AELVJBIXVGTXMM-GOSISDBHSA-N 488.533 3.787 30 1 JHEF biogenic CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2([S@](C)=O)O1 13760515 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COC(=O)[C@H](CCSC)NC(=O)c1cccc(CN(Cc2ccc(C#N)cc2)Cc2c[nH]cn2)c1 26150799 SDZUWBOWYZBNSD-DEOSSOPVSA-N 491.617 3.508 30 1 JHEF C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1 27652130 XAHWTAYXASVGFG-ZFJSRUIDSA-N 467.610 3.929 30 1 JHEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cccc(F)c1)O2 95699804 RCBFPFDKOMXSAW-FHAGJXEFSA-N 467.585 3.580 30 1 JHEF CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 148487130 AYKQWTUMCIMOFO-UHFFFAOYSA-N 490.558 3.527 30 1 JHEF N#C[C@@H]1CN(C(=O)OCCc2ccccc2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 205064093 OQYZCVJFPITKJQ-XMSQKQJNSA-N 476.512 3.631 30 1 JHEF C[C@H](Nc1ncnc(N)c1C#Cc1cn[nH]c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 209648235 QSVWZWFVMMFIJE-HNNXBMFYSA-N 482.935 3.707 30 1 JHEF in-vitro Cc1c(O)ccc2c1[C@](C)(c1cccc(NC=C3C(=O)c4ccccc4C3=O)c1)N[C@H](C(=O)O)C2 963505635 CDVDHMXVTLDBGX-DWACAAAGSA-N 468.509 3.938 30 1 JHEF C=C[C@H]1CN(CCCCOC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 1772589071 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498.668 3.593 30 1 JHEF COc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(-c5ccc(C#N)cc5)cc4[C@H]32)cc1 95877395 MEUGWFYOQLZZBM-DFCKQENNSA-N 475.570 3.772 30 1 JHEF CC(C)c1c(Cc2ccccc2)[nH]c(=O)n(CCCCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1=O 102061764 KVLKUAZBNBTCIF-ULJHMMPZSA-N 490.556 3.983 30 1 JHEF C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1CC(=O)C(C)(C)[C@@H]([C@H](O)C(=O)OC)[C@]12C 102736684 GOYZKWCPWBKPIG-JTMNSBMOSA-N 486.561 3.533 30 1 JHEF Nc1c(Br)cc2nc[nH]c2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888313 GACYCDHGYUUGGP-UHFFFAOYSA-N 452.139 3.925 30 1 JHEF CSCC[C@@H](NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587897102 RPKDELJHRXVLLC-HXUWFJFHSA-N 493.412 3.640 30 1 JHEF COC(=O)CCC[S@@](=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587897143 SGQASQBWUIXVNP-SSEXGKCCSA-N 466.386 3.765 30 1 JHEF CC[C@H](C)[C@@H]1O[C@]1(C)[C@]1(O)[C@H](C=CC=CC=CC(=O)O)[C@@H]2CC=C(C(=O)OC)C[C@@H]2[C@@H]2O[C@]21C 2356460740 HYLJASUMHZDPSK-VNDSLCADSA-N 472.578 3.587 30 1 JHEF CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1cccc(Cl)c1 45374109 CXAZALGUKWTHFY-IBGZPJMESA-N 475.929 3.525 30 1 JHEF C=C(C(C)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](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 119265425 CYPKCRFYMBXYBU-XCBCQMROSA-N 462.671 3.726 30 1 JHEF in-man CC[C@@H](C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5C=CO[C@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2 255201307 BZJWWLQUDLNCGD-BTBLIGIXSA-N 490.593 3.719 30 1 JHEF C#CCSc1nc(Sc2nncs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n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c1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 72108618 XESMSQUQONXHHJ-UHFFFAOYSA-N 494.551 3.540 30 1 JHEF COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)[C@@H](C)C2)c1 82051533 PGGKKSPMGQOTJE-FAOQSBFBSA-N 454.611 3.731 30 1 JHEF C#CCN(Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193825 SINKMCHDBWODQY-UHFFFAOYSA-N 486.553 3.595 30 1 JHEF CCOC(=O)C(=O)C[C@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587731051 HGRVWKFOHIPFDQ-MCMMXHMISA-N 459.315 3.760 30 1 JHEF CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C#N)C3)c2n1 1857650367 GYMNTUPVOUZTAY-UHFFFAOYSA-N 455.526 3.621 30 1 JHEF C=C1C[C@]2(CNC(=O)c3cccc4nc(C(=O)NCCN(CC)CC)cn34)C[C@@H]1[C@]1(C)C[C@@H]1C2 2356403510 LQUJPJBKSJELRL-VFJQGCCJSA-N 463.626 3.518 30 1 JHEF 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JHEF biogenic,in-vitro CN(CC1(C)COC1)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1 222979177 ABKSGZYPWMAKDH-BPAFIMBUSA-N 456.978 3.581 30 1 JHEF C[N@@+]1(CC(=O)c2ccccn2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1 261120792 JMSDQUDVBLZSMZ-PVAZPRTOSA-O 477.535 3.730 30 1 JHEF O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c(/C=N/O)[nH]c4ncc(F)cc34)ncc2F)C1)N1CCCC1 1772606071 NLHRSGXDAVTZPQ-QWSUDGKYSA-N 484.511 3.635 30 1 JHEF O=C(/C=C/c1ccc(CCNC(=O)c2cc(Cc3nnc(O)c4ccccc34)ccc2F)cc1)NO 1772655195 LXCLGXFJSUMMJY-ZRDIBKRKSA-N 486.503 3.556 30 1 JHEF CC1=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23OC(=O)C=C[C@@](C)(O)C[C@H](C)C1 2356518488 RQYUBZNSNXDCLG-LPWRWEFKSA-N 479.617 3.733 30 1 JHEF C=CCc1c(OCCCP(=O)(O)O)ccc2c1c(CC(N)=O)c(CC)n2Cc1ccccc1 13605131 BBPAHYVIIUYPMG-UHFFFAOYSA-N 470.506 3.955 30 1 JHEF N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)CC1 95557205 AQGUNNOFRISWLL-HZPDHXFCSA-N 469.383 3.794 30 1 JHEF COc1cccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@H](c4ccc(C#CCC5CCCC5)cc4)[C@@H]3C2)c1 95794917 GTCWMVFGOIOCEG-ZRRKCSAHSA-N 487.600 3.830 30 1 JHEF C=C1[C@@H]2C[C@@]3([C@@H]4C[C@@H]5[C@@]6(C)CC[C@@H](OC(C)=O)[C@@]5([C@@H]4N(CC)C6)[C@@H]3C[C@@H]2OC(C)=O)[C@@H]1OC(C)=O 139931333 WNXPXOHBQQDKDM-OMNKBTFLSA-N 485.621 3.504 30 1 JHEF CC(Cl)(Cl)[C@@H](NC(=O)c1ccc(OC(F)(F)F)cc1)N/C(=N/C#N)Nc1ccc(F)nc1 28866627 GRYFUKKPZZSJJK-HNNXBMFYSA-N 493.248 3.908 30 1 JHEF CCCCCCC[C@H](C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@H](CC(C)C)NCC 34801661 RBSCETUBICKNGC-HKBOAZHASA-N 485.735 3.660 30 1 JHEF Cc1ccc(C#Cc2ccc([S@@](=O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1 34801829 FAMUHUCWJMEIBQ-WOPWWUTRSA-N 471.534 3.642 30 1 JHEF COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CCN5CCOCC5)CC4)cc2)CC3)cc1 40866026 HCFIBXVPLYRDBV-UHFFFAOYSA-N 497.599 3.709 30 1 JHEF CCc1ncnc(-c2ccc(C(=O)N3CCN4CCCC[C@@H]4C3)c(F)c2)c1C#Cc1ccc(N)nc1 148515204 ZXQLGEUAOSGDJY-OAQYLSRUSA-N 484.579 3.532 30 1 JHEF CC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)NO)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C 169324314 IBHGRWMRNZCZPS-OXJNMPFZSA-N 476.574 3.792 30 1 JHEF Cc1cc(B2OC(C)(C)C(C)(C)O2)c2ncc([C@H]3N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)n2c1 962768322 QZNDNKDHJQBBKZ-ICSRJNTNSA-N 485.315 3.677 30 1 JHEF C#CCNC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12 1772633212 JWHZNWLFUPYYGQ-OAHLLOKOSA-N 469.542 3.697 30 1 JHEF 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]3[C@@H](O)C[C@@]21C)C(C)C 2356559892 JYCGOEKALXJDNM-YPTPHSGISA-N 464.687 3.662 30 1 JHEF C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@H]2[C@@H]1O 2356854645 RQXPMZHSVGVOKN-SRKMUINOSA-N 453.627 3.545 30 1 JHEF CO/N=C(/C(=O)OC)c1ccccc1CO/N=C/c1c(C)nn(C)c1Oc1cccc([N+](=O)[O-])c1 35850624 NNVHRGFKYQYENM-QBIOSFKTSA-N 481.465 3.503 30 1 JHEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccccc1F)O2 95708364 UQVRBMBRWGGPLN-GLDPYIMESA-N 496.583 3.756 30 1 JHEF CCCC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4ccccc4C)C[C@@H]23)cc1 95874189 QODSYKNYOOXNKC-OHSXHVKISA-N 466.647 3.760 30 1 JHEF CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H]1CO 95877757 MJFPPHSBYXUFRC-DNRSQYFGSA-N 477.561 3.927 30 1 JHEF CC(C)(C)N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc([C@H](O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1 221886151 XAAGGNGZXUXQOD-JZGRTCEGSA-N 478.519 3.943 30 1 JHEF C[C@@H](OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1)C(F)(F)F 222085968 RPPZVUWFJDNQRB-CYBMUJFWSA-N 482.438 3.657 30 1 JHEF CC(C)CC[C@H](O)[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 2356796409 NEUUYQZSUWGVMA-GBBYYEJQSA-N 450.660 3.872 30 1 JHEF COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccc(C#N)cc35)[nH]c2c(OC)c1OC 26477614 CYFRMSZZXCTBTR-PVPMGCCUSA-N 455.470 3.559 30 1 JHEF O=C(c1cccnc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95873296 QDHCAJNUFOCHBR-UPRLRBBYSA-N 451.570 3.546 30 1 JHEF CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1 221875415 WQKMTXUBORNDIB-VCBZYWHSSA-N 456.522 3.870 30 1 JHEF C[C@H]([C@H](O)C[C@@](C)(O)C(C)(C)O)[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 238737835 ZNOYEDHMEIFYLB-PQPMHOMLSA-N 460.655 3.790 30 1 JHEF CN(C)c1ccc(/C=C2\COC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1 299838191 MBVQFYXELMNIPW-BEQMOXJMSA-N 452.467 3.701 30 1 JHEF Cc1c(F)ccc2c1[C@@](c1cnc(N=CN(C)C)s1)(c1sc3ncnn3c1C)NCC2 962088289 DRSYCQMYQRLVPP-NRFANRHFSA-N 455.588 3.662 30 1 JHEF COc1cc(OC)c2c(=O)nc(-c3cc(C)c(Oc4ccc(C(=O)NO)cn4)c(C)c3)[nH]c2c1 1772605567 OORAEKOJXHBVJP-UHFFFAOYSA-N 462.462 3.530 30 1 JHEF CC/C(=N/NC(N)=S)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Br)cc12 1857559512 GDRSRSJPYARCSB-XLNRJJMWSA-N 479.425 3.897 30 1 JHEF C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)C=CC[C@H](O)CC1 2356442030 MDJGLFFJLUGHOF-WVDMKLBRSA-N 479.617 3.733 30 1 JHEF CC(=O)O[C@H]1CC[C@@]2(C=O)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](c4ccc(=O)oc4)[C@@H](OC(C)=O)[C@@H]4O[C@]432)C1 2356453342 VFHLWKPHAHBVKG-NQMFSWCMSA-N 498.572 3.550 30 1 JHEF COC(=O)C[C@@H]1C(C)(C)C(=O)C=C2O[C@@]3(C)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)[C@@H](O)C=C3[C@]21C 2356474476 SUYVEZSYECIOFJ-CEZNYIGYSA-N 482.529 3.578 30 1 JHEF CC(=O)OCCCCCC=CC[C@@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@H](CCC(=O)O)OC(C)=O 2356792386 JQRLAYBUXPYSAK-ATIYNZHBSA-N 490.549 3.776 30 1 JHEF Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 29038376 AZIJSGUGQIBFMD-CAKYRVLISA-N 475.545 3.685 30 1 JHEF Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 36455113 WMPFDNQTDKVIHW-GMAHTHKFSA-N 476.982 3.995 30 1 JHEF CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3OC)CC2)nc1C(F)(F)F 71295203 FIYNGFNKRBALSQ-UHFFFAOYSA-N 477.443 3.511 30 1 JHEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(F)cc1)O2 95710459 VBIWLQZPYPAUOT-UMEGOILYSA-N 467.585 3.724 30 1 JHEF COC(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1cccc(C(=O)N(C)CCN(C)C)c1)c1ccccc1 169721337 SENXMQUGQUWLSZ-PLBDZPIRSA-N 498.583 3.964 30 1 JHEF CCOC(=O)c1[nH]nc(OCC(C)C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880348 JVNRZGUTNFJKTK-UHFFFAOYSA-N 452.338 3.638 30 1 JHEF COc1ccc(C(=O)O)cc1Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885865 VSKBBVLXBZDEIS-UHFFFAOYSA-N 472.328 3.655 30 1 JHEF N#Cc1cncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)c1 1772576424 VMNPAUSQLFTLMN-HNNXBMFYSA-N 483.450 3.985 30 1 JHEF Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ncc21 1857772258 HRSMIKAQQJLBFU-UHFFFAOYSA-N 456.550 3.988 30 1 JHEF COC(=O)[C@]1(C)C=CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)C(=CC[C@@H]4c4ccoc4)[C@]3(C)[C@H](O)[C@H](O)[C@@H]12 2356333146 OBHWVBQIRYCJIX-VXQHKLJSSA-N 454.563 3.792 30 1 JHEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@@]21C 2356697243 AZGNIKZHFDJEPU-WFEISWHESA-N 498.572 3.772 30 1 JHEF CC=C(C)C(=O)OC(C)(C)[C@]1(CC2=C[C](N)NC=C2CC=O)Cc2cc3ccc(=O)oc3cc2O1 2356861789 YSQBPFSXJFQREM-MHZLTWQESA-N 477.537 3.595 30 1 JHEF C=C(C)[C@@H](O)Cc1c(O)c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c(O)c(C(=O)CCC)c1O 13380624 AELVJBIXVGTXMM-SFHVURJKSA-N 488.533 3.787 30 1 JHEF biogenic CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO 40429306 QORKFWILWPYIJT-CLOONOSVSA-N 452.482 3.879 30 1 JHEF Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3OCCCO)cc2)no1 96176795 MHOGIBYQIVYRDG-QFIPXVFZSA-N 477.517 3.931 30 1 JHEF N#Cc1ccccc1C1CCN(CCCNC(=O)[C@@H]2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1 169716447 USHDDUDLXIGXFA-ZJSXRUAMSA-N 479.531 3.674 30 1 JHEF C[C@H]([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4[C@H](O)CCC(=O)[C@]4(C)[C@@H]3CC[C@]12C 257404619 DGMHVWLIESGCSH-GMHHFWJASA-N 474.638 3.655 30 1 JHEF endogenous,in-man COc1ccc(I)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895441 QDJVCMCTLDGHOO-UHFFFAOYSA-N 475.113 3.712 30 1 JHEF C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(CO)=C\[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@@H]2[C@H]1O)C3(C)C 59779260 ZLHWPIKKGZWBKR-VXOQIFHGSA-N 480.601 3.710 30 1 JHEF N#CCNC(=O)[C@@H](Cc1cccc(OC(=O)OCc2ccccc2)c1)NC(=O)OCc1ccccc1 82064926 HUXYBGFNNKOGMO-XMMPIXPASA-N 487.512 3.879 30 1 JHEF COc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2CC1CC1 114158760 GCOWYYZIHGCEQM-LBPRGKRZSA-N 479.484 3.618 30 1 JHEF O=C(CCCCCCNC(=O)c1ccc([C@@](O)(c2ccc(F)cc2)c2ccccn2)cc1)NO 118350093 LSXWQXSAGXJKMQ-AREMUKBSSA-N 465.525 3.691 30 1 JHEF CCCCCCCC/C=C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O 169692746 SBFPHBDUKAKWJL-DMTFPAOLSA-N 498.686 3.651 30 1 JHEF N#C[C@H]1C[C@@H](C(=O)N2CCC(F)(F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 205037740 QWILGBMKSPIDNA-IYOUNJFTSA-N 476.915 3.728 30 1 JHEF C=C(C(C)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](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257401661 CYPKCRFYMBXYBU-MMQSJGKTSA-N 462.671 3.726 30 1 JHEF endogenous,in-man CN1CCC(n2cc(Nc3cc(N4CCC[C@H](C(=O)NCc5ccc(C#N)cc5)C4)ccn3)cn2)CC1 1857606018 MJCPTJYJJUIIGG-QHCPKHFHSA-N 498.635 3.693 30 1 JHEF CC=C(C)C(=O)OC(C)(C)[C@]1(Cc2cc(=N)[nH]cc2CC=O)Cc2cc3ccc(=O)oc3cc2O1 2356541046 DWHHKRJFFJHFGD-MHZLTWQESA-N 476.529 3.546 30 1 JHEF C[C@H]([C@@H]1C[C@]2(C)O[C@@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C 2356681832 HMAKYIOVUKVWAW-TXBSBGNFSA-N 470.606 3.592 30 1 JHEF CCN1C(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)=NN/C1=C1/C=CC=CC1=O 100546289 BGCIKIOHXXKORJ-CAPFRKAQSA-N 451.577 3.893 30 3 JHEF Cn1c(CNCc2cncn2Cc2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O 28389564 VJUPKXCPCRCWRV-UHFFFAOYSA-N 468.948 3.984 30 1 JHEF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)[C@]2(C[C@@H](c3ccoc3)O[C@@H]2OC(C)=O)[C@H]2CC[C@@H]3O[C@]3(C)[C@]12C 31872267 UOPBVDKGCWSQFM-MLRSXNNLSA-N 490.549 3.704 30 1 JHEF CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)N/C1=N\Cc1cc(OC)c(OC)c(OC)c1 66138954 AMIXCINAFZZVCH-JOCHJYFZSA-N 453.539 3.682 30 1 JHEF CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(F)cc1)O2 95727457 JNMMLGRWTQAEHZ-LZCXECNNSA-N 481.612 3.970 30 1 JHEF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(C#N)c3)ccc1N[C@H]2CO 95877556 QKZZXPAZTLGEAK-CHZKFRDHSA-N 475.570 3.772 30 1 JHEF Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 169334567 FBACNXSXVMOKGW-UHFFFAOYSA-N 477.498 3.893 30 1 JHEF C[N@+]1(CC(=O)Nc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 261071651 AFEXNFIIGBMTBH-UKJJDJLKSA-O 455.582 3.813 30 1 JHEF Cc1ccc(S(=O)(=O)NC(C)C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895329 BUPABXDZFQLTAF-UHFFFAOYSA-N 453.391 3.699 30 1 JHEF Cc1ccc(S(=O)(=O)N2CCCC2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896457 KFNJDSVWIZTBDI-UHFFFAOYSA-N 465.402 3.797 30 1 JHEF C[C@H](N)Oc1cn([C@H](C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N 1772581694 GAKLGPVSFCHFBY-ZIAGYGMSSA-N 480.908 3.622 30 1 JHEF O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc3nnn(C4CCCC4)c3n2)cc1)NO 1772631729 KIAUDAJEMQMSHD-UHFFFAOYSA-N 466.546 3.865 30 1 JHEF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 2356629342 AHJAPIKROWNAGK-VDQOAXSISA-N 472.622 3.719 30 1 JHEF CC=C[C@@H](CO)[C@H]1C(=O)C=C2[C@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(C)=O)[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@@]21C 2356800848 QIJZRIFAROTHBV-YENVDCSGSA-N 484.633 3.813 30 1 JHEF CN/C(=N\S(=O)(=O)N1CCC(F)CC1)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1 49035740 UNTFMKWQIPWJAC-NRFANRHFSA-N 477.993 3.944 30 1 JHEF CO/N=C(\c1ccc(Br)cc1)C1(C)CCN(C(=O)c2c(C)cc[n+]([O-])c2C)CC1 95572705 JATBGQRLRFLJOJ-HIXSDJFHSA-N 460.372 3.992 30 1 JHEF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@H]2C1 95795797 IVTDRVYWGZRYKV-RGSZASNESA-N 487.506 3.568 30 1 JHEF COc1ccccc1C#Cc1ccc2c(c1)[C@H]1[C@H](CCN1S(=O)(=O)c1ccc(C)cc1)[C@H](CO)N2 95878505 ROLHBENMAOSRAV-RXWNPYQGSA-N 488.609 3.942 30 1 JHEF CC1=CC(=O)[C@H]2CC(=O)[C@H]3[C@@](C)(C(=O)[C@@]45OC(=O)C[C@]3(C)[C@]4(C)CC[C@]34C[C@@H](C)C[C@H](CN35)O4)[C@@H]2C1 255220812 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C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O 82166980 NXJAIORXJJUUFF-DEOSSOPVSA-N 498.668 3.513 30 1 JHEF CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCCCC1)O2 95702808 QZIRCOCMHKLSKK-OTPAQWSUSA-N 483.653 3.738 30 1 JHEF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1 95866498 ZYEPRTOBWJZGAC-WEWMWRJBSA-N 475.564 3.961 30 1 JHEF COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CCC(C)C)cc4)[C@H]3C2)cc1 95874192 IFAFELJKSPYBIZ-JCYYIGJDSA-N 496.673 3.706 30 1 JHEF CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cc(C#N)cc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc12 143954869 HGBZPECSWSGOCO-AVIJNYRZSA-N 492.938 3.814 30 1 JHEF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@@H]3c3ccccc3OCC#N)cc2)no1 169696453 OCGCVKJTAJIQDJ-GOTSBHOMSA-N 472.501 3.836 30 1 JHEF CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1 221852321 WQKMTXUBORNDIB-CLCXKQKWSA-N 456.522 3.870 30 1 JHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2cccc(C(=O)O)c2[N+](=O)[O-])N1 587744390 DZZXJHKLAWDOON-IJPZITHUSA-N 451.248 3.753 30 1 JHEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1I 587895901 XTKTVCUMULUBKL-UHFFFAOYSA-N 475.113 3.712 30 1 JHEF CCCCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)cc2F)CC1 1857587768 SCBIGXIFHXYEJE-UHFFFAOYSA-N 458.600 3.698 30 1 JHEF CC=CC=CC(O)=C1C(O)=C(C)C(=O)[C@]2(C)O[C@]3(O)[C@](C)(O)CC4=C(O[C@H](C=CC)CC4=O)[C@@]3(C)[C@H]12 2356324869 LRXNDKRIWNILNY-UUBYQQPSSA-N 498.572 3.788 30 1 JHEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)[C@H](OC(=O)C(C)=CC)[C@H](OC(=O)C(C)=CC)[C@H]12 2356447832 GERKMQPROLJADS-MXEMCNAFSA-N 458.507 3.591 30 1 JHEF 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)O)C(=O)C=C12 26473586 XRJZHQPAQPJSOX-SJXRGXFASA-N 450.572 3.634 30 1 JHEF CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)/C(=C3/Nc5ccccc5/C3=N\O)C(=O)N4)cc2)CC1 49802568 ODNDUHYCOXIQPE-PJIYWKCTSA-N 494.555 3.658 30 1 JHEF 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CC1(C)CC[C@H](O)[C@]2(C)[C@@]3(CCC4=CC(=O)OC4)OC=C[C@@]12[C@H]1C[C@@]3(C)C#CCCC(=O)O1 2356365065 DPBWONJRQGYHLH-IWNWRMIDSA-N 454.563 3.825 30 1 JHEF COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5ccncc5)C[C@@H]34)cc2)cc1 95874906 VBMZWQOEGAYYCD-FRXPANAUSA-N 467.613 3.915 30 1 JHEF O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccnn1 103290294 ZQQBGKDGQXCFGG-HHBNHXTQSA-O 451.591 3.794 30 1 JHEF COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(N(O)c5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@@]314 169373108 FGTLBQWYLIGALG-WWUMMRACSA-N 462.521 3.647 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn([C@@H]2CCOC3(CCOCC3)C2)c1 587885944 XKPMNSYEYMHDFL-HXUWFJFHSA-N 462.377 3.801 30 1 JHEF COc1cc(I)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895360 OZVNMROUMSYKSS-UHFFFAOYSA-N 475.113 3.712 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(I)cccc1CO 587896001 YVBOSOLZLJUCQO-UHFFFAOYSA-N 474.125 3.801 30 1 JHEF C[C@@H](N)Oc1cn([C@H](C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N 1772581692 GAKLGPVSFCHFBY-KGLIPLIRSA-N 480.908 3.622 30 1 JHEF C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 2356304933 KHDBCHBCXBDHKB-QMSNKXFJSA-N 491.698 3.968 30 1 JHEF C=C1CC[C@H](C(C)C)C=C[C@](C)(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2OC(=O)C(C)=CC)CCC1=O 2356315285 KRVJMVCIKBRCMY-ZKTYQJGDSA-N 464.599 3.634 30 1 JHEF C=CCN=c1[nH]c2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)N[C@@H](C)c1ccccc1 2356316518 SYYCNHPFIGQBKO-SMBKJTEUSA-N 483.678 3.846 30 1 JHEF C=C1C[C@H]2O[C@H]3[C@H]4[C@@H]2[C@@](C)(O)C(=O)C[C@@H]4[C@H](C)CO[C@]3(C)[C@@H](OC(=O)CCCCCCC)C[C@H]1O 2356461893 XVEHVPSAHXKCPN-GDBCVLQHSA-N 492.653 3.734 30 1 JHEF CCOc1ccccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1 26166674 QOTXVDPQOVHXPX-UHFFFAOYSA-N 459.550 3.656 30 1 JHEF C[C@H](NC(=O)CC#N)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709633 SHOFMVCTIIXKIQ-DJPFJPOOSA-N 456.493 3.864 30 1 JHEF N#Cc1c(Cl)c(Br)cc(Br)c1-n1c(O)cc(CCC(=O)O)c1O 587936473 SWOFRNTTYAZRQV-UHFFFAOYSA-N 464.497 3.956 30 1 JHEF CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@@H]23)cc1 95875714 QBGGOYIGHSRUMN-VJGNERBWSA-N 466.647 3.593 30 1 JHEF Cc1nc(N[C@H](C)c2cccc(S(=O)(=O)NCC#N)c2)cc(-c2ccc3ccn(C)c3c2)n1 141809357 RUPYSKCBOYNLHB-MRXNPFEDSA-N 460.563 3.919 30 1 JHEF C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N3CCN(C)CC3)c2)c1 142333378 UMSBQBXESMWNSM-LQKURTRISA-N 471.989 3.983 30 1 JHEF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@H]3c3ccccc3OCC#N)cc2)no1 169696456 OCGCVKJTAJIQDJ-DHIUTWEWSA-N 472.501 3.836 30 1 JHEF COc1cc([N+](=O)[O-])ccc1N/C=C1\C(=O)CC(C)(C)C[C@@]12N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963524208 JTIBBKNMACRAHI-ANSNPMRLSA-N 495.532 3.797 30 1 JHEF Cc1nccn1Cc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1 1772603508 OVLGOQSBJGTMKG-IBGZPJMESA-N 455.501 3.650 30 1 JHEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@H](C)c3nc4ccccc4[nH]3)C(=O)[C@@]12C 2356763230 CATVBIMJPNCUQC-QWVSSGJLSA-N 487.512 3.796 30 1 JHEF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCC#N 4043394 JZVZAXWETVGDKV-CTNGQTDRSA-N 471.355 3.645 30 1 JHEF C=C(C)[C@@H](O)[C@H](OC(=O)c1c(OC)ccc2ccc(=O)oc12)c1c(OC)ccc2ccc(=O)oc12 13398372 LJTQTAOKIUKBDS-RCZVLFRGSA-N 478.453 3.752 30 1 JHEF biogenic CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 148392462 SALYYPNKGWCXSL-UHFFFAOYSA-N 489.023 3.903 30 1 JHEF CC1=NOC(=O)/C1=C/c1c(COCc2cn(Cc3ccc(C#N)cc3)nn2)n(C)c2ccc(F)cc12 474609784 VBZCKCFHZBBJJC-UFFVCSGVSA-N 484.491 3.862 30 1 JHEF CCOC(=O)c1sc(N=C2NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)nc1C 1857597174 LEAXHVWXOVNDQQ-QBFSEMIESA-N 493.364 3.605 30 1 JHEF C[C@H](c1ccc2c(c1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2O[C@]23CC=CC(=O)[C@]13C)[C@@H]1C[C@]2(C)O[C@@]2(C)[C@H](O)O1 2356393731 QVVMOPIONXCBOF-PTJJPTQOSA-N 466.574 3.659 30 1 JHEF COC(=O)C[C@@H]1C(C)(C)C(=O)C=C2O[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)[C@@H](O)C=C3[C@]21C 2356474478 SUYVEZSYECIOFJ-GVTTURARSA-N 482.529 3.578 30 1 JHEF CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](O)[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC(=O)[C@@]32C)C1 2356660155 GMKKYUOVUDHFQR-DINRVWEPSA-N 468.590 3.560 30 1 JHEF C=CC(C)(C)[C@]1(C[C@H]2NC(=O)[C@]3(OCC)CCCN3C2=O)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1 2356707012 DWTQPTOLNDFWFM-KHWNGSORSA-N 493.604 3.517 30 1 JHEF C=C([C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)[C@H](O)C[C@H](C)C(C)C 256599578 RHWDQPXMKCQCKR-ZHPQKYSCSA-N 460.655 3.790 30 1 JHEF endogenous,in-man Cc1cc(B2OC(C)(C)C(C)(C)O2)c2ncc([C@@H]3N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)n2c1 962768328 QZNDNKDHJQBBKZ-UYAOXDASSA-N 485.315 3.677 30 1 JHEF Cc1ccc(CN2CCN(N/C=C3\C=C(Br)C=C(Br)C3=O)CC2)c(C)c1 13121655 RBUFQILXWBDGTC-SFQUDFHCSA-N 481.232 3.950 30 3 JHEF CCN(CC)c1cc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(C(=O)OC)c24)ccc1OC 28087068 QHPLQOFWMUSVEW-HYWFUOHUSA-N 489.572 3.858 30 1 JHEF O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CCOCC1 72110235 PGEMRSCSFPLCBF-UHFFFAOYSA-N 477.482 3.919 30 1 JHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]2/C3=N/OC(C)=O)O1 102201656 XVGDEJUISOWWRC-DSKRKCLPSA-N 451.475 3.788 30 1 JHEF CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(CO)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 148735387 NSDHJXUTGPXZTR-UHFFFAOYSA-N 491.542 3.665 30 1 JHEF CCOC(=O)[C@@H]1C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N\c1ccc(OC)cc1 169688541 OBOXDSGBVKUPSN-PQTUAMRNSA-N 457.504 3.984 30 1 JHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(C#N)c(=O)n(C)c2)(c2cc(F)ccc2O)N1 587729423 GRRCDIHNULUQIU-SPSFWMDKSA-N 486.316 3.829 30 1 JHEF N#CC(Cc1ccccc1Br)(Cc1ccccc1Br)C(=O)NCCN 1857590054 JXGHUUGNFMHTLV-UHFFFAOYSA-N 465.189 3.582 30 1 JHEF CC#Cc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1 1857619126 DMCBXVPZTFRHPU-AWEZNQCLSA-N 456.424 3.906 30 1 JHEF C=C[C@]1(C)C[C@H](O)[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(=O)C(C)=CC)C[C@H](OC(C)=O)[C@]12C 2356529577 LXCIVWVXYCPNGJ-GPGCPPAUSA-N 476.610 3.922 30 1 JHEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCS(=O)(=O)O)C1=O 2356792370 JQGCJRKOCVOEJC-OVOQHVDUSA-N 451.585 3.501 30 1 JHEF CCCCCCCCCOC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C 38143040 KHVBJSQIKYKSKW-MQSCRBSSSA-N 476.639 3.906 30 3 JHEF C[C@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)c1ccc(C2CCCCC2)cc1 61907379 GHMOGHPOWVBETM-RUZDIDTESA-N 465.575 3.716 30 3 JHEF CCc1nccc(-c2ccc(C(=O)N3CCN4CCC[C@@H]4C3)c(F)c2)c1C#Cc1ccc(N)nc1 68247148 XJAMMCJJHKRZCB-OAQYLSRUSA-N 469.564 3.747 30 1 JHEF CCCCCCCCCCCCOCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 96917253 GVTDWEPLSIWXMA-XUVXKRRUSA-N 451.568 3.933 30 1 JHEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2C[C@@H]4OCO[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O 102169435 VFVJNOUIJKMRRF-PUCMAKOPSA-N 474.594 3.804 30 1 JHEF O=C1/C(=C/c2ccccc2)CN2C[C@]13[C@@H](c1ccccc1)[C@@H]1CCCN1[C@]31C(=O)c3ccccc3[C@@]21O 169724865 MKQNGYBDFVKSGM-AHVHLZPVSA-N 488.587 3.997 30 1 JHEF CCC/N=C1\S/C(=C\c2ccc(C(=O)OC[C@@H]3COC(=O)O3)cc2)C(=O)N1c1ccccc1O 1857650079 AGURDNGBKLMQQK-DLMDZAGISA-N 482.514 3.971 30 1 JHEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNc3ccc(NC(C)=O)cc3)C(=O)C[C@@H]1C)C2=O 2356550077 KSOXJANVTXNFOB-VDBVYFBLSA-N 498.919 3.804 30 1 JHEF CCCCCCCCCCCC/C=C/CC(=O)O[C@H](CO)CO[P@@](=O)(O)OC[C@H](O)CO 59206208 ZRJFXKYBBNNVFV-SVKRATOZSA-N 482.551 3.635 30 1 JHEF in-vitro CSc1nc2ccccc2c(=O)n1/N=C1\C(=O)N(CN2CCCCC2)c2ccc(Cl)cc21 73312809 IZSYFVAQBLEMGR-QOMWVZHYSA-N 467.982 3.814 30 1 JHEF CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C[C@H]2CCOC2=O)O1 118922603 CCEPRYZTAZQACP-OLSITWOASA-N 492.559 3.759 30 1 JHEF CC1(C)CN([C@@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc([C@H](O)C(F)(F)F)cc4)n3)[C@@H](C#N)C2)C1 221885785 JLEJGZVOCPVIIQ-BEKAIBRUSA-N 490.530 3.896 30 1 JHEF CCOC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 253707126 TUWGNWUFBWOLHR-MJHCHVAESA-N 462.558 3.858 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(=O)oc(O)nc2cc1C(F)(F)F 587892026 WFHQBJYLGYORDR-UHFFFAOYSA-N 471.218 3.930 30 1 JHEF CCOP(=O)(CCNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NC(C)C)OCC 1772617925 XZCQSAOFWZLLEK-UHFFFAOYSA-N 485.485 3.503 30 1 JHEF CCOC(=O)[C@H](C#N)[C@H](c1cc2ccc(CC)cc2n2nnnc12)P(=O)(OCC)OCC 1857571188 OJBFWRFEIQOPKR-MJGOQNOKSA-N 459.443 3.850 30 1 JHEF COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNC(C)(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2 1911579888 HXHYENGIJYXUKN-SKIUGIQWSA-N 485.584 3.600 30 1 JHEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](OC(C)=O)[C@](C)(O)[C@H]23)[C@@](C)(OC(=O)CCC)CC[C@@H]1O 2356460784 JLYZUSXSQZJAFC-BTHSFNGJSA-N 466.615 3.548 30 1 JHEF CC=C(C)C(=O)O[C@H]1[C@H](C(C)C)[C@@H](OC(=O)[C@H](C)[C@@H](C)OC(C)=O)[C@H]2O[C@@]2(C)CCC=C(C)[C@H]1O 2356693389 HLXZWVNVYGBORY-LXYYFFGNSA-N 494.625 3.895 30 1 JHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCc5cnc[nH]5)CC[C@@]43C)[C@H]1CC[C@H]2O 2356731866 JCZWRYDTPWMMKC-PWHFEESISA-N 454.615 3.765 30 1 JHEF COC1=CC2(C=C(OC)C1=O)C[C@H](C)[C@@H](C)[C@@H](OC(C)=O)c1cc(OC)c(OC)c(OC)c12 15210769 CNLVBNZMYMRYSO-DJEJFTSGSA-N 460.523 3.874 30 1 JHEF biogenic O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)[C@@H]1CO1)OCc1ccccc1 26673314 YGMGFLWDXAOUOY-GSDHBNRESA-N 486.568 3.610 30 1 JHEF CO[C@]1(C)O[C@H]2[C@@H](OCc3ccc(-c4ccccc4)cc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC 73196811 ATKWNCMHMMDZDK-GRPMBEMWSA-N 496.556 3.820 30 1 JHEF CC(C)(O)C#Cc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1 95590367 UPRQDMBDVXJVEB-LJQANCHMSA-N 490.025 3.959 30 1 JHEF Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2/C(=N/NC(N)=S)c2ccccc2)cc1 103197263 OQJVHKIWMLCACH-GPSDDGMOSA-N 464.616 3.521 30 1 JHEF O=S(=O)(NCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1ccc(F)c(F)c1F 587133883 GOPJORSQRRPKGO-UHFFFAOYSA-N 460.306 3.508 30 1 JHEF O=C(O)CCC[S@@](=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587897198 UMAMLRUSDSOAER-GDLZYMKVSA-N 452.359 3.676 30 1 JHEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@@H]1C[C@H](NC1CC1)C1=CCOC1=O 653758632 HCRACZMPNBOECQ-ALJJLJGBSA-N 473.610 3.864 30 1 JHEF CC1(C)OB(c2cnc3c4c2[C@@]2(C[C@H](OCc5ccc(CN)cc5)C25CCC5)N3CC4)OC1(C)C 963271444 UCOLGZPKJXEVBT-RBISFHTESA-N 473.426 3.570 30 1 JHEF Cn1cnc2c(-c3ccc(OCCC4CCN(CC#N)CC4)c(C(F)(F)F)c3)nc(C#N)nc21 1772652848 WWFWRFPLTOIESC-UHFFFAOYSA-N 469.471 3.925 30 1 JHEF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)c(C#N)n1 1772654953 OJVXOXNSCSOMQT-HSZRJFAPSA-N 490.926 3.859 30 1 JHEF N#Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5nc(O)[nH]c5c4)c3c2)nc1 1857555845 GONXKSIPTDHRRR-UHFFFAOYSA-N 467.880 3.834 30 1 JHEF O=C(/C=C/c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(F)cc2)cc1)NO 1857619774 GNKWZOXXJHYREF-YYSDWVBWSA-N 486.503 3.805 30 1 JHEF CCOCCN(CCOCC)C(=O)c1cnc(N2CCCCC2)nc1-c1ccc(C#N)cc1 82159522 NSJDYHFTIRNHBQ-UHFFFAOYSA-N 451.571 3.521 30 1 JHEF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCC3)cc1)[C@@H]2CO 95666453 XCHIOAZDJDUDRD-RMTZWNOUSA-N 479.527 3.710 30 1 JHEF C=C1N[C@H](CO)Cc2c[nH]c3c([C@H](c4c[nH]c5ccccc45)[C@@H](O)CO)ccc(c23)N(C)[C@H]1C(C)C 194852347 REXKYKQKJNSOLG-YUKXWHOVSA-N 488.632 3.615 30 1 JHEF CC(=O)/C=C1/OC(/C=C/c2ccc(O)c(O)c2)=CC(O)=C2C(=O)O[C@H](c3ccc(O)c(O)c3)[C@H]21 238761136 ZHEIBRWXIBOUFZ-MTPYQLNOSA-N 464.426 3.636 30 1 JHEF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cccc(C#N)c4[nH]3)cccc12 586944362 UFZMAGKGRGQELS-FQEVSTJZSA-N 476.606 3.802 30 1 JHEF CCN(CC)CCNC1=C(Cl)[C@@]2(NC[C@@H]3CC(=O)N(C)c4cccc2c43)c2ccccc2C1=O 963018015 DKVULCWWVPCGAF-CBZJRKILSA-N 479.024 3.562 30 1 JHEF NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCCc3nc4ccccc4[nH]3)cc1)C2=O 1857590658 QDZDHZKATXAMLS-JCMHNJIXSA-N 466.497 3.641 30 1 JHEF C#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)nc(F)nc21 13679907 DQJGAHVMXRVGOK-UHFFFAOYSA-N 483.310 3.725 30 1 JHEF CC[C@@H](C)[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 27076997 TYKAMJSEOBUAMA-YPIGPJMWSA-N 475.630 3.588 30 1 JHEF COc1ccc(CC(=O)N[C@H](N/C(=N/C#N)NCc2ccccc2Cl)C(C)(C)C)cc1OC 40951931 MJJHHGVOKPPXDU-JOCHJYFZSA-N 471.989 3.605 30 1 JHEF COc1ccc(/C=N/n2c(-c3nc(C(C)C)cs3)nn(CN3CCOCC3)c2=S)cc1 64447465 OUVGIHMVJIZPBQ-WSDLNYQXSA-N 458.613 3.841 30 1 JHEF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(OCCCC#N)ccc21 101077702 MXOMUFBSQFYWDV-UHFFFAOYSA-N 494.573 3.997 30 1 JHEF CN(C)c1ccc(/C=C2/COC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1 169352057 MBVQFYXELMNIPW-BUOZRGFLSA-N 452.467 3.701 30 1 JHEF CCOC(=O)[C@H]1C(=O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(OC)cc1 169689102 OFYFLQCIBJKHKK-BNFMEWDQSA-N 485.514 3.734 30 1 JHEF C=C(C)[C@H](C[C@@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@@H]2C(=C)[C@H](O)C/C=C(/C)CC[C@H]12)OC(C)=O 195319939 LPJHIUFOAPXTGH-SIPUODKXSA-N 476.566 3.899 30 1 JHEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cccc(CF)n2)CC1 205066455 CCNCNIZYLGCOFV-UHFFFAOYSA-N 451.481 3.639 30 1 JHEF Cc1nn(C)cc1[C@@]1(CC#N)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963413434 HULOZCVYJXWONW-NVQXNPDNSA-N 453.502 3.519 30 1 JHEF CCOC(=O)[C@H](C#N)[C@H](c1cc2c(OCC)cccc2n2nnnc12)P(=O)(OCC)OCC 1857592774 JUXNMWDNSXXVML-APWZRJJASA-N 475.442 3.686 30 1 JHEF N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCC=CCOc3cc(Cl)ccc3C(=O)N2)CC1 1857628782 QTKDBBAOSPVSBV-IBGZPJMESA-N 486.355 3.834 30 1 JHEF C=CCN(C)C(=O)C[C@@H]1c2[nH]c(=NCc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 2356321988 LOYDRRJEOCNYIZ-MRZUMUBOSA-N 483.678 3.627 30 1 JHEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)O[C@@H]3CC(=O)OC[C@]23[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)C(=O)[C@@H]4O[C@@]43[C@]21C 2356494397 CITSACKBUNOFCC-DAXASGICSA-N 498.572 3.568 30 1 JHEF CO[C@H]1[C@@H](OC(C)=O)[C@@]2(C)C3=CC(=O)[C@H](C=CC(C)=O)[C@@]3(C)C(=O)C[C@@H]2[C@@]2(C)C(=O)C=CC(C)(C)[C@H]12 2356584605 KTWGTAQAOGDKCF-CHKVOCAPSA-N 496.600 3.606 30 1 JHEF C[C@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(F)cc3)ccc2O1 102482157 PYBVDEXVMMROFT-BTWJPXAMSA-N 461.493 3.858 30 3 JHEF CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1 29038045 JFELXNYVJCRVPT-ZVUIFXONSA-N 476.577 3.771 30 1 JHEF CCOc1cc(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c23)c(Cl)cc1OC 59111782 IPVQLUODAXGWQI-UHFFFAOYSA-N 457.943 3.928 30 1 JHEF CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccc5c(c4)OCO5)C[C@@H]23)cc1 95874226 RMWNJISVRVBINS-OARDWFSCSA-N 474.601 3.878 30 1 JHEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C=C(S(=O)(=O)Cc3ccccc3)C(=O)C[C@H]1C)C2=O 208166402 ALQDFQMVFVAENH-JCQPUDPBSA-N 476.934 3.779 30 1 JHEF CC(C)[C@@H]1C[C@H](c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC[C@H]1[S@@](C)=O 261164878 RSIKUUKVZBOISV-YLNNZNDLSA-N 473.658 3.804 30 1 JHEF FC1(F)CC[C@@H](N=c2[nH]c(-n3ccc(C(F)(F)F)n3)nc(=Nc3ccnc(C(F)(F)F)c3)[nH]2)C1 1857656640 RACFSMUYWZWUMF-SNVBAGLBSA-N 494.350 3.677 30 1 JHEF CC(C=CC=CC=CC=CC(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C[C@@H](C)[C@H](O)C(C)C 2356477044 VGSYJQOPVODWLY-JXALWOEJSA-N 457.567 3.897 30 1 JHEF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(C#N)cc4)cc3[C@@H]21 95878727 CNSZSOIIGAOJAV-UVWWXKGLSA-N 475.570 3.772 30 1 JHEF CO[C@@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)CC3(CCCCC3)CC(=O)N(C)C[C@H]1O2 95898683 NNLRSZHLKPFWRY-QPTUXGOLSA-N 497.636 3.774 30 1 JHEF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2C(=O)C[C@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 299864910 SCCJPBJHQJVSNO-UMZVYJNHSA-N 468.590 3.561 30 1 JHEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(N2CC[C@@H]3C=CC=C[C@@H]32)CC1 1772645480 HSZPZDANSSTPEK-ZBXCWYQYSA-N 461.545 3.628 30 1 JHEF Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc(Cl)cc2)cc1 1857629916 SFWIHNHXPKXHSQ-NJNXFGOHSA-N 477.995 3.586 30 1 JHEF C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c(C)c1 103674037 ZFYLEMUAAUBINW-ULWNEYHBSA-N 476.573 3.704 30 3 JHEF CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2127381 HHWKVPJPRHIOLH-NNHKIGGUSA-N 488.577 3.797 30 1 JHEF biogenic C[N+]1(CC(=O)Nc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 34802166 AFEXNFIIGBMTBH-HKIGIVDHSA-O 455.582 3.813 30 1 JHEF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccc(OCCN(C)C)cc2)C3=O)C(=O)O1 40577055 GQGKNLJGWSBTNY-DIXABZHVSA-N 491.588 3.691 30 1 JHEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc4nc(C)ccc4c3[nH]2)cc1 586959033 NGACTHFAPFEVAA-UHFFFAOYSA-N 455.536 3.667 30 1 JHEF N#Cc1ccc([C@]2([C@@H]3CCC[C@H]3C(=O)O)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N32)cc1 962658405 COTODXTZOXFTPL-FQNRUXFGSA-N 469.541 3.950 30 1 JHEF Cc1c(C(=O)N2CCC[C@@H](N)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2nn(C)c(Cl)c2c1 1857552370 LVKUSVABAHCXHF-QGZVFWFLSA-N 491.958 3.962 30 1 JHEF O=S(=O)(CC/C(O)=N/CCN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1 20760232 XJFIDZYRAKXFRP-UHFFFAOYSA-N 498.418 3.531 30 1 JHEF COc1cc(Br)c([C@@H]2c3c(-c4cccnc4)n[nH]c3OC(=N)[C@@H]2C#N)cc1OC 169689087 VLPJZWYNPHHGBZ-WBMJQRKESA-N 454.284 3.893 30 1 JHEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2ccc(F)cc2)CC1 220996681 YSJPLNKYRLBRBB-UHFFFAOYSA-N 465.508 3.740 30 1 JHEF CCOC(=O)CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894616 RGAXOSWHLDFGGP-UHFFFAOYSA-N 450.293 3.979 30 1 JHEF O=C(O)Cc1csc(NC(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)o2)n1 587897484 FZHGVKGXWDHCRX-UHFFFAOYSA-N 492.340 3.633 30 1 JHEF CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3ccccc3[N+](=O)[O-])S2)S[C@]1(C)c1ccccc1 1857651979 RVQPBLJOWHOWKC-NYXAKURHSA-N 467.532 3.894 30 1 JHEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@H]23)[C@@](C)(OC(=O)CCC)CCC1=O 2356387988 NEIALRFHJMHJQG-YPJBIZAMSA-N 464.599 3.756 30 1 JHEF Cc1ccc(S(=O)(=O)OCCN(CCOS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 1674240 CATMAHFPKNTCAA-UHFFFAOYSA-N 489.615 3.921 30 1 JHEF N#CCCN(CCC#N)c1ccc(/C=C2\N=C(c3ccccc3)N(NC(=O)c3ccncc3)C2=O)cc1 5582263 OGEIJDNTSQNVFB-QQTULTPQSA-N 489.539 3.690 30 1 JHEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)OCC(C)C)c2ccccc2)CC1 13833243 QNGBCVIVKAXKEX-BJKOFHAPSA-N 463.582 3.613 30 1 JHEF CC(Cl)(Cl)[C@H](NC(=O)c1cc(F)cc(F)c1)N/C(=N/C#N)Nc1ccc(Cl)nc1 28866412 GGYHIXVMGNKTHP-OAHLLOKOSA-N 461.687 3.802 30 1 JHEF C=CCN(CCCN1CCc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(OC)c(OC)c1 29313364 RVZJIUQJCGMUJU-UHFFFAOYSA-N 482.621 3.769 30 1 JHEF COc1cc(/C=N/Nc2cc(N/N=C/c3cc(OC)c(OC)c(OC)c3)on2)cc(OC)c1OC 71340786 IJOQYOYUSJPIJI-DWGHPKEWSA-N 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30 1 JHEF COc1cc([C@H]2Oc3cc(/C=C/C(=O)c4c(O)cccc4O)ccc3O[C@@H]2CO)ccc1O 71296576 GKNNQNRVOQXPAQ-ZJPWXULTSA-N 450.443 3.582 30 1 JHEF CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(F)cc1)O2 95727446 JNMMLGRWTQAEHZ-UZINWLIJSA-N 481.612 3.970 30 1 JHEF C/C(=N\NC(=N)N)[C@@H](CN1CCCCC1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 5824213 AQPJMCDVXOBJBK-ZKICFARVSA-N 461.566 3.592 30 1 JHEF Cn1cncc1CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2 14958296 DPZQTHVXZPQOQI-UHFFFAOYSA-N 482.932 3.933 30 1 JHEF COc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCSCc2ccccc2)C(=O)NO)cc1 5494234 TWQZYQBXMVVVCY-OAQYLSRUSA-N 466.625 3.539 30 1 JHEF C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2ccc(Br)cc2)cc1OC 29126744 DZVNTJCVJKFEDS-QFIPXVFZSA-N 456.336 3.520 30 1 JHEF COc1cc2c3c(c1O)C1(C=C(Br)C(=O)C(Br)=C1)C[C@H]3N(C)CC2 43010791 CHIIYNHRBKMNTF-GFCCVEGCSA-N 455.146 3.712 30 1 JHEF biogenic CCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4C[C@@H]5CC[C@H](C4)O5)c13)O2 49116136 AXZVGDDKFLBKAN-CIAUNSELSA-N 473.533 3.699 30 1 JHEF 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CC(C)(/N=C/[C@H](C=N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(N)=O 169704625 OCBQEYMCTIONEB-OSPFAWRZSA-N 487.486 3.753 30 1 JHEF C[C@H](N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)nc3)n2)[C@@H](C#N)C1)C1CC1 222974047 WHDFXSXMMLMNRS-OGIUKLMXSA-N 461.492 3.761 30 1 JHEF N#Cc1ccccc1CN1C(=O)N(Cc2cccc(Br)c2)S(=O)(=O)n2cccc21 473082047 FUADSYKOEINMSL-UHFFFAOYSA-N 471.336 3.858 30 1 JHEF CC(=O)c1ccc2c(c1)[C@@]1(c3ccccc3C(=O)[C@H]1C#N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621311 IWWCORJJVKFIKC-YZIHRLCOSA-N 460.486 3.715 30 1 JHEF C[C@H](NC(=O)[C@@H](CC(=O)[C@@H](S)c1ccccc1)Cc1ccc(Br)cc1)C(=O)O 1772648672 KIZOEXOTWHGYPM-CRFBAAHOSA-N 464.381 3.827 30 1 JHEF CCCCCC[C@H](C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C([C@@H]4C(=O)C[C@H](O)C[C@H]4C)OC=C3[C@H]12 2356395630 UXVBLOOVEHJYRA-PGLWLREISA-N 484.589 3.993 30 1 JHEF COC(=O)CCC(=O)OCC=C(C)CCC1=C(C)C(=O)C[C@@H]2[C@](C)(COC(C)=O)C[C@H](O)C[C@@]12C 2356429074 IVHFQEQXKTWOIU-OLSRWKBDSA-N 492.609 3.845 30 1 JHEF CC(=CC[C@@]12O[C@@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O)CCC1=CCNC(N)=C1 2356842951 NADYOLDYEKOKKV-WUFINQPMSA-N 476.573 3.896 30 1 JHEF Cn1cncc1[C@@H](NC(=O)c1cn(C)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 28389203 MYQZBFYAZBUAIF-DEOSSOPVSA-N 457.921 3.830 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]23O[C@@H]2C[C@H]2[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]23C)C1 43562109 RQGXOMVMGPVOQK-KAUDDYPASA-N 468.590 3.512 30 1 JHEF in-vitro C[C@@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC(C(F)(F)F)=NN1C(=O)C(F)(F)F 44087024 XKDWBOUYKCNUEO-ZDUSSCGKSA-N 460.256 3.987 30 1 JHEF CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 66322920 FNPXMHRZILFCKX-XPUNFQTRSA-N 488.577 3.699 30 1 JHEF N#CC1(NC(=O)[C@H](Cc2cc(Cl)c(O)c(Cl)c2)NC(=O)c2ccc(Br)cc2)CC1 82064404 OWHHZGNMJQSEKU-INIZCTEOSA-N 497.176 3.975 30 1 JHEF O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CCNc3ccccc3)ccc1-2 220120672 VVOVTTSFDDNITN-QHCPKHFHSA-N 492.535 3.544 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 255251249 OCRYVJJTOYIZHA-UPGIZRHOSA-N 470.606 3.543 30 1 JHEF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2nc(C#N)c(C#N)nc2[nH]1 586995653 GAIQRBGCECERSD-CQSZACIVSA-N 482.342 3.537 30 1 JHEF CC(=O)N1CCC(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCc3ccc(C#N)cc3)C[C@@H]2C(C)C)CC1 2356314322 AWILYAPIDRENOI-GMQQYTKMSA-N 492.664 3.794 30 1 JHEF CC1=C(CO)C(=O)O[C@@H](C(C)(C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356331682 NENONOJDBHLHKY-SSZXPGQXSA-N 484.633 3.647 30 1 JHEF C=C(C(C)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](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356550295 CYPKCRFYMBXYBU-ACHAVMNHSA-N 462.671 3.726 30 1 JHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](OC(C)=O)[C@@H]12 2356577314 AEECRLMJHMQCTF-HNRDJRCMSA-N 474.550 3.902 30 1 JHEF COc1cc(/C=C2\N/C(=N\CCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 58590721 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C=CCN1C(=O)[C@@H](CC(=O)NCc2ccc(OC)c(OC)c2)[C@]2(C(=O)OCC)CCCCCC=C12 203464783 BJFBHSJXVZGDRA-NFQMXDRXSA-N 484.593 3.752 30 3 JHEF COc1cc([C@H]2Oc3cc(/C=C/C(=O)c4cc(O)ccc4O)ccc3O[C@@H]2CO)ccc1O 71330173 WBPQKMPLJDRDOU-FIJATTQUSA-N 450.443 3.582 30 1 JHEF C[C@@H](N1CCc2nc(-c3cccc(C#N)c3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343649 BLMFQZCKQAZXDD-PUAOIOHZSA-N 492.555 3.886 30 1 JHEF Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1ccnc(N2CCO[C@H](CO)C2)c1 220738861 PGYUGYRBRUPMST-QFIPXVFZSA-N 471.561 3.703 30 1 JHEF C[C@]12C=CC(=NOCC(=O)N3CCC[C@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 2356395699 UGLGICFLCZEICT-NFROOHGWSA-N 470.610 3.924 30 1 JHEF C=C1[C@H]2CC=C(C)[C@@H]2[C@@H](O)[C@@H]([C@H](C)[C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)C[C@H]1OC(C)=O 2356497877 BKTHKTZUHUSHHA-ZWXYSEJDSA-N 462.583 3.903 30 1 JHEF N#Cc1cc2c(cc1N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)n(O)c1ccc(Cl)cc1[n+]2=O 27213924 LHHXILMOBWHGDN-UHFFFAOYSA-N 477.888 3.706 30 1 JHEF CC(C)CCOC(=O)c1cc2c([nH]c3ccc(O)cc32)c(-c2ccc3c(n2)C(=O)C(N)=CC3=O)n1 45365661 FHFWZJMOSFITQJ-UHFFFAOYSA-N 470.485 3.908 30 1 JHEF N#CCNC(=O)[C@H](Cc1c(F)cccc1F)NC(=O)c1ccc(-c2cc(C(=O)O)ccc2Cl)cc1 82065608 GBBWHVKTOJHAOR-QFIPXVFZSA-N 497.885 3.964 30 1 JHEF CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95716711 OUDATRPUOQROKW-VRUMLPLGSA-N 484.662 3.595 30 1 JHEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1cccc(F)c1)O2 95733922 QSIOMQGNLKPVMQ-JXQFQVJHSA-N 496.583 3.756 30 1 JHEF C[C@H]1C/C=C\Cc2cccc(O)c2C(=O)O[C@@H](C/C=C/NC(=O)C#Cc2ccccc2)C[C@H]1O 169361489 FTBLSENPBXIDKK-VASSKFEGSA-N 459.542 3.879 30 1 JHEF C=[S@@](=O)(/N=C/[C@H](C#N)C(=O)c1cccs1)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 169727220 PSEXATRGFVBYFA-UEWMFLBVSA-N 454.489 3.927 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCC2(C(=O)O)CCOCC2)cc1 587886420 PQNPVTRKIJDGKT-UHFFFAOYSA-N 476.356 3.964 30 1 JHEF CCCCCCCCCN1C(=O)[C@@H](CCC(=O)N[C@@H](C)C(N)=O)N(C)C(=O)c2ccc(Cl)cc21 1772574055 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Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)c(F)c3)CC2)c1=O 1857545661 DNCKZXUGUPQLDL-UHFFFAOYSA-N 464.472 3.835 30 1 JHEF C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@@H]2[C@H](CC[C@]2(O)CCNC(=N)NC)[C@@]2(O)CC=C[C@H]1C2 2356585963 HMJPSFIAIIJVKC-SQDDDLEWSA-N 462.638 3.875 30 1 JHEF Cc1ccc(S(=O)(=O)[C@]2(CC#Cc3ccc(C(F)(F)F)cc3)SC(=O)NC2=O)cc1 26028908 BDROVFVHXMVUHU-IBGZPJMESA-N 453.463 3.909 30 1 JHEF C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O 82167195 IPBODNUEZFRQJW-RUZDIDTESA-N 498.668 3.513 30 1 JHEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCC3CCCC3)cnc2O[C@H]1CN(C)Cc1ccccn1 95771844 ZVGWUJSZCUUVST-BERHBOFZSA-N 490.648 3.761 30 1 JHEF CCn1c(Nc2ccncc2F)nc2c([C@H]3CCCN(C(=O)C4(C#N)CC4)C3)csc2c1=O 299822858 OZGMVFAOJFAKML-AWEZNQCLSA-N 466.542 3.765 30 1 JHEF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(C#N)c(C#N)cc4[nH]3)ccc2s1 587033486 JANDWKDRZKIXJC-UHFFFAOYSA-N 459.487 3.853 30 1 JHEF CC(=O)c1ccc2c(c1)[C@]1(CN(C(=O)OC(C)(C)C)C[C@@H]1C#N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637959 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N=[S@](=O)(O)c1ccc(NC(=O)c2ccc(N=C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cc1 653699284 YIBCANYWXNDXHL-UHFFFAOYSA-N 465.447 3.799 30 1 JHEF Cn1c(C#N)ccc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1 1772621874 RULBCZWLIDRTDZ-QGZVFWFLSA-N 487.894 3.950 30 1 JHEF COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O[C@@H]2C=O)ccc1O 1857568611 ZOTSEJKLWINCHD-ILBGXUMGSA-N 462.410 3.665 30 1 JHEF C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@H](OC(=O)CC)C[C@@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O 1857592308 NJOZTRHBLQOIOT-ZPNAUSIPSA-N 490.593 3.979 30 1 JHEF C#CCN1C[C@H](COc2ccccc2)Oc2cccc(Oc3ccc(OC)cc3)c2S1(=O)=O 96021338 GVPIMCPKVWGXGO-JOCHJYFZSA-N 465.527 3.951 30 3 JHEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 82231242 YBDSRLSRPXTTJZ-OEJIPNDVSA-N 473.522 3.816 30 1 JHEF Cn1cc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c(N)n1 95582229 DGEZBFJYFUASLM-UHFFFAOYSA-N 452.521 3.591 30 1 JHEF CC1=C[C@H]([C@@H](C)c2ccc3c(c2)CC[C@H]2[C@H]3C[C@@H]3O[C@@]34CC=CC(=O)[C@]24C)O[C@H](O)[C@]1(C)O 139832925 HGWVJOKYHSMESK-LZSBBJQRSA-N 450.575 3.927 30 1 JHEF O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(F)cc2)cn1 207812539 BPGCIZWBROSBMV-JOCHJYFZSA-N 471.389 3.565 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)cn(Cc2ccccc2)c1=O 587891280 WJKCHMDHSSIKEX-UHFFFAOYSA-N 469.324 3.612 30 1 JHEF C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(COc3ccc([N+](=O)[O-])cc3)nn1)=CCC[C@@]1(C)O[C@H]21 1857766065 XXUFVBQJPSKENX-ZPFZUWPUSA-N 466.494 3.521 30 1 JHEF CC1=CC(=O)[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)[C@@H]2[C@@H]3C[C@@H]4C[C@]12C[C@@]4(C)O3 195369281 ZQWQCYDSOHHMEG-LXRHDSOMSA-N 455.507 3.624 30 1 JHEF Nc1ncc(C2CC2)nc1C/N=C(/NC(=O)c1ccc(Cl)cc1)Nc1ccc2nc(O)oc2c1 473154687 KIWJXOXYQFQNQS-UHFFFAOYSA-N 477.912 3.835 30 1 JHEF Cn1cc([C@]2(c3cc(F)ccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C#N)c1=O 587572386 SKSYVKLITZJZQC-YIXXDRMTSA-N 484.439 3.713 30 1 JHEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(I)c1 587894907 HFASMIBHGSZZIB-UHFFFAOYSA-N 459.114 3.891 30 1 JHEF COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(C)=O)c35)[nH]c2c(OC)c1OC 26816813 NGNTWWQKQYLLAA-PTFIGZPYSA-N 475.501 3.527 30 1 JHEF COc1ccccc1CCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccc([N+](=O)[O-])cc2)n1 82149294 GTJVIPVCZYGAJN-UHFFFAOYSA-N 499.531 3.985 30 1 JHEF C=CCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@H](c1ccccc1)CN2 82224343 FNMKHSLVMVLFEA-SFHVURJKSA-N 458.440 3.722 30 1 JHEF Cc1ccc([C@@H]2CC(=O)C(/C=N/CCN3CCN([C@@H]4OC(=O)c5ccccc54)CC3)=C(O)C2)cc1 103528829 HLABECYMEMUAGH-MMPCFVGHSA-N 473.573 3.811 30 1 JHEF Cc1c(C(=O)NCC#CCN(C)C)sc2ncnc(Nc3cccnc3O[C@@H](C)C(F)(F)F)c12 118816389 JOMRMPSBXHYIEP-AWEZNQCLSA-N 492.527 3.763 30 1 JHEF C[C@@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1 223558239 LXQNZSAYQWYOSE-GUYCJALGSA-N 495.355 3.690 30 1 JHEF Cc1nn(C)c(Cl)c1Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885601 PZQNGEMWJPOWJT-UHFFFAOYSA-N 450.757 3.644 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cn2cc(C(=O)O)nc12 587891302 XMPGALZPWKBVST-UHFFFAOYSA-N 481.133 3.812 30 1 JHEF CCC(=O)N(C1=C(NC(C)C)[C@@]2(c3ccccc3C1=O)c1c(N)ccc3c1CCN2C3)C(C)C 962963958 XQXMLOGRUZYNSS-MUUNZHRXSA-N 458.606 3.937 30 1 JHEF Cc1ccccc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(/C=C/C(=O)NO)cc1 1857598236 FTGNHMYRBSOSIP-FHWWYNCCSA-N 482.540 3.975 30 1 JHEF Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2nc(NC(=O)c3cc(C#N)ccn3)ccc21 1857774435 JKWKGKZGJMIKOP-UHFFFAOYSA-N 456.550 3.988 30 1 JHEF COc1c(C)c([C@](C)(O)[C@H](OC(C)=O)C(C)=CC(C)=C[C@]2(C)O[C@H](C)[C@@]3(C)O[C@@H]23)oc(=O)c1C 2356482940 BWFBYMWNGMAUMC-SKIUYLBYSA-N 476.566 3.632 30 1 JHEF O=C(COc1ccc2c(c1)OC(=Cc1ccco1)C2=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 2356746512 BTSASRKQLVLTGA-OAQYLSRUSA-N 472.453 3.568 30 1 JHEF Cn1cncc1[C@@](O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C 14955638 LEDPJHJPZLJOPR-AREMUKBSSA-N 469.932 3.872 30 1 JHEF Cc1cccc(C(=O)N[C@@H](N/C(=N/C#N)Nc2cncc(Br)c2)C(C)(Cl)Cl)c1 28866558 IHSSYKVCEBDMQG-INIZCTEOSA-N 484.185 3.941 30 1 JHEF O=C(/C=C/c1ccccc1)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12 40577089 NIGUOYSXBDUJSL-QWYDYZLZSA-N 460.534 3.827 30 1 JHEF O=C(N[C@@H]1CCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1 72127964 XDBYILLZGRRSAP-QWHCGFSZSA-N 452.458 3.569 30 1 JHEF CC[C@H](O)[C@@H](C)[C@H]1O[C@H]1C[C@@H](C)/C=C\C=C(/C)[C@H]1OC(=O)C[C@@H](O)CC[C@](C)(O)[C@@H](O)CC[C@H]1C 83924084 BKRRCBIYORMPBI-NYNPFITNSA-N 496.685 3.674 30 1 JHEF in-vitro CC(C)(C)OC(=O)N1CC[C@]2(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)[C@@H](C=O)C1 963184237 QVWYAACRWMBNBK-QROBEVECSA-N 476.879 3.609 30 1 JHEF COC(=O)C1=NNc2cc(-c3ccccc3)nn2[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1772576847 WJOUPXRSFOIBCT-ZDUSSCGKSA-N 490.282 3.618 30 1 JHEF COC(=O)c1cc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O 13672858 SGLSMYPQDFTZLD-UHFFFAOYSA-N 463.625 3.718 30 1 JHEF COc1ccc(CC(=O)Nc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)cc1 14956134 OVDJNRAVYZDMNE-UHFFFAOYSA-N 466.885 3.844 30 1 JHEF Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C#N)ncn4-5)CC3)cccc2n1 64516768 YXCVIEZEXGTOJS-UHFFFAOYSA-N 450.546 3.858 30 1 JHEF CCNC(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(NC(=O)C(CC)CC)cc2C#N)CC1 72181004 GWXIKQVSMJMPCD-RUZDIDTESA-N 461.610 3.932 30 1 JHEF COc1ccccc1C#Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1S(=O)(=O)c1cccc(C)c1)[C@H](CO)N2 95864780 QAZSYNDVEIFKNE-WSHBGFIESA-N 488.609 3.942 30 1 JHEF N#Cc1nc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2nc1C#N 587237720 NGYYGWXDOFBPLI-UHFFFAOYSA-N 491.511 3.641 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(S(=O)(=O)N2CCCCC2)c1 587895402 CIWJCAUDXUKJRV-UHFFFAOYSA-N 465.402 3.878 30 1 JHEF N#Cc1c(CN2CCCC2)c([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)n2ccccc12 962646348 ZLXLQCYBEQPLMK-XMSQKQJNSA-N 484.478 3.994 30 1 JHEF NC(=O)C1CCN(C2=C(Cl)[C@]3(c4ccccc4C2=O)c2c(F)cccc2C[C@@H]2CCCN23)CC1 963111877 RSJWIMZDNXQRQV-MYUZEXMDSA-N 479.983 3.934 30 1 JHEF CN(C)C(=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2ccnc(C(F)(F)F)c2)C(=O)N1C 1772621724 REPDNZFIWOIWHD-OAQYLSRUSA-N 483.450 3.904 30 1 JHEF CC(=O)OCCCCCC=CC[C@@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@@H](CCC(=O)O)OC(C)=O 2356792387 JQRLAYBUXPYSAK-BKMJKUGQSA-N 490.549 3.776 30 1 JHEF C=CCN1C(=O)[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)[C@@]2(C(=O)OCC)CCCC=C12 203466507 SUGPFJUJQVMHMT-MBSDFSHPSA-N 464.484 3.973 30 3 JHEF CC(C)N1CCN(C[C@@H](O)CN2C(=O)/C(=C\c3ccccc3)S/C2=N\c2ccccc2)CC1 169307373 IVXWJOISAUMFBF-NLETVWIESA-N 464.635 3.678 30 1 JHEF CCOC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2oc1=O 587884048 BVMXIPGJMWALNE-UHFFFAOYSA-N 458.297 3.987 30 1 JHEF Nc1ccc([S@](=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)nc1 587896520 KYXIZWOBMKJOPR-SSEXGKCCSA-N 458.370 3.848 30 1 JHEF CC(C)(C)OC(=O)NCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cccc(O)c1 653907559 BXVNZWCCEFFXOM-FQEVSTJZSA-N 452.507 3.829 30 1 JHEF CC=CC=CC(=O)c1cc2c(c(C)c1O)C(=O)c1cc(O[C@@H](C)[C@@H](C)C(=O)O)c(O)c(O)c1C2=O 2356849279 PUQMFFQRZFQNRG-YPMHNXCESA-N 480.469 3.690 30 1 JHEF CCN(C(=O)CO)[C@H]1CN(/C(=N/c2ccc(Cl)c(Cl)c2)NC#N)N=C1c1ccc(Cl)cc1 38245938 HIODZLFURPDYIG-SFHVURJKSA-N 493.782 3.634 30 1 JHEF COc1cc2c(cc1O)CC#C[C@]1(CC[C@@H](CCCC[C@H]3CCC(=O)C[C@@H]3O)C[C@H]1O)C(=O)CC2 85631270 IHQUKUMGEOCMSH-PKYKYFAJSA-N 482.617 3.900 30 1 JHEF biogenic,in-vitro Cc1nonc1NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2-c2ccnn2C)c(C#N)c1 95582816 WNFOOGXFCVJLLB-UHFFFAOYSA-N 470.898 3.897 30 1 JHEF CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 102506456 QHZKOXCMCJMHJE-LALNBUKUSA-N 493.644 3.979 30 1 JHEF CCNC(=O)c1ccc2c(c1)CCN2C(=S)N/N=C(\C)c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O 169724130 ZBAHXNBESGXMCB-OGLMXYFKSA-N 490.633 3.502 30 1 JHEF COC(=O)[C@H]1O[C@@]12[C@](C)(C(=O)c1ccoc1)CC[C@@H]1[C@@]3(C)C=CC(=O)OC(C)(C)C3=CC(=O)[C@]12C 238731296 JXXUQWLBAZAWHR-YIMHRIGASA-N 482.529 3.603 30 1 JHEF C=C1C(=O)O[C@H]2/C=C(/COC(C)=O)CC/C=C(\C)C[C@H](OC(C)=O)/C=C(/C)C[C@H](OC(C)=O)[C@H]12 238787817 WKAWBRIOISNREX-NRWFYRCXSA-N 474.550 3.904 30 1 JHEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(Br)c1C(=O)O 587877101 UIJYBJQLAQPDPM-UHFFFAOYSA-N 456.123 3.747 30 1 JHEF COC(CNCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F)OC 587894349 GJLAVJYCZJQSBB-UHFFFAOYSA-N 453.341 3.551 30 1 JHEF N#Cc1ccc2cc3c(O)nc(=O)nc-3n(-c3ccc(OCc4cccc(C(=O)O)c4)cc3)c2c1 1857579515 SOJKTYONPCJRAD-UHFFFAOYSA-N 464.437 3.740 30 1 JHEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC(=O)[C@@]32C)C1 2356459480 NEZZSDGIVRKJEM-YYXVNGQXSA-N 470.606 3.928 30 1 JHEF CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@]23O[C@@]32CC[C@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O 2356705626 XDHLAESUIKYUHC-SPNUBZIISA-N 488.621 3.900 30 1 JHEF CCN(CC)COc1ccc(C[C@](C)(C(=O)NO)S(=O)(=O)c2ccc(-c3ccco3)cc2)cc1 26404048 BLCLPMFYNMXITO-RUZDIDTESA-N 486.590 3.905 30 1 JHEF COc1ccc(CC(=O)N[C@H](N/C(=N/C#N)Nc2c(F)cccc2F)C(C)(C)C)cc1OC 40951853 VDFFEBVDJIZQSE-OAQYLSRUSA-N 459.497 3.552 30 1 JHEF C#CCOc1ccccc1CN1CC[C@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1 45196188 PWBCVIIZEUCZTE-QHCPKHFHSA-N 456.546 3.884 30 1 JHEF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CCC(C)C)cc4)[C@@H]3C2)c1 95877307 WJFNNSWULALGOK-UPRLRBBYSA-N 496.673 3.706 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OC[C@H](O)CN1CCCCC1 587879584 VJCLKJNJYNFTDX-JOCHJYFZSA-N 475.416 3.929 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)c(I)c1 587895244 NKIRAZWEGPACTB-UHFFFAOYSA-N 474.125 3.801 30 1 JHEF N#Cc1ncc(F)c(N(CCCc2noc(-c3ccccc3)n2)Cc2ccc3c(c2)OCO3)n1 1772618579 MUQOSRPEFUCBOX-UHFFFAOYSA-N 458.453 3.905 30 1 JHEF N#CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1 28712138 QCPPFYUIILHREE-UHFFFAOYSA-N 475.559 3.577 30 1 JHEF CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C#N 43207775 JMHVADDHAXZSPT-UHFFFAOYSA-N 458.522 3.645 30 1 JHEF COC(=O)C[C@H]1[C@@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@H]23 95099225 JZIQWNPPBKFOPT-DWKJDPHHSA-N 466.530 3.743 30 1 JHEF biogenic,in-vitro CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2cnc(CS)n2NCc2ccccc2)NC(=O)N1 103195099 LUPZRRITLLGJBP-NRFANRHFSA-N 482.997 3.977 30 1 JHEF COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC(=O)N4CCOCC4)cc2)[C@@H](C#N)C(=N)O3)cc1 169691989 ZKNMETYSFDVKDG-WOJBJXKFSA-N 473.489 3.558 30 1 JHEF C=CCN1C[C@H]2[C@H]3CN(C)[C@H]4C[C@@]3(C(=O)Cc3ccccc3)[C@H]1C[C@@]24C(=O)Cc1ccccc1 299846955 NNCDUHXRWAHAIV-ZNFQBPHBSA-N 454.614 3.807 30 1 JHEF CCCOc1cc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1Br 586929607 WTQQTVNHEALZJP-UHFFFAOYSA-N 463.357 3.807 30 1 JHEF C/C(NCCOCCOCC(=O)O)=C1\C(=O)CC(C)(C)C[C@@]12NCCc1c(Cl)cc(Cl)cc12 963124573 RSBKCZCPHXDMHD-FCKOQQNDSA-N 499.435 3.705 30 1 JHEF CCCNC(=O)c1cc2c(cc1F)N1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]1C2 1772576883 YANYQNMLZSUCCR-SFHVURJKSA-N 476.455 3.919 30 1 JHEF COC(=O)C[C@@H]1[C@H](C)C(=O)C(C[C@]2(O)CC[C@@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C2=O)=CC1(C)C 2356796320 NCNXIGWOGVMARV-MCHQXKALSA-N 484.545 3.645 30 1 JHEF COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5ccc(C#N)cc54)c3=O)C[C@@H]21 13807870 QVUBNAGFZOXDDD-OXJNMPFZSA-N 472.570 3.859 30 1 JHEF COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCCCCCC[C@@H]1CO1 40423754 HERMWEDKDQDOTD-VQTJNVASSA-N 492.638 3.535 30 1 JHEF O=CCN1C(=O)[C@H](NC(=O)Cc2ccc3ccccc3c2)N=C(c2ccccc2)c2ccccc21 73129672 DRYQOZICJLDAAL-MUUNZHRXSA-N 461.521 3.908 30 1 JHEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O 82159157 WHSDCURKMYKNOO-OEJIPNDVSA-N 451.475 3.809 30 1 JHEF C[C@H]1CC[C@H]2[C@H](C1)[C@@H]([C@@H]1O[C@H]1C)[C@@H]1C(=O)c3c(ncc(-c4ccc(O)cc4)c3O)O[C@@H]1[C@@]2(C)O 96910175 JZVKDRUVWQMJDH-YVFUPDPFSA-N 465.546 3.940 30 1 JHEF N#Cc1cccc(C2=Nc3cc(N4CCS(=O)(=O)CC4)c(C#Cc4ccccc4)cc3NC(=O)C2)c1 101096086 FTWHMDBXCRYRPI-UHFFFAOYSA-N 494.576 3.656 30 1 JHEF Nc1cc(I)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894839 CXQDLOSKKUETQQ-UHFFFAOYSA-N 459.114 3.891 30 1 JHEF COc1cccc(OC)c1[C@@]1(CC#N)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962924177 NQKQSKBGPWFXCJ-LVXARBLLSA-N 460.486 3.958 30 1 JHEF C#CCSc1nc(Sc2nccn2C)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1 1857621216 JVFMCTALUZQYMO-UHFFFAOYSA-N 453.549 3.651 30 1 JHEF FC1(F)CC[C@H](N=c2nc(-c3cccc(OC(F)(F)F)n3)[nH]c(=N[C@H]3CCC(F)(F)C3)[n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c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1 95877160 OEVUOILLXMHDGY-VJGNERBWSA-N 476.592 3.547 30 1 JHEF C/C=C(/C)C(=O)O[C@@H]1[C@H](C)[C@@H](C)C[C@]12C1=CC(OC)=C(OC)C(=O)[C@@]13COc1c4c(cc2c13)OCO4 95915074 CLWJMGICRMLBAY-CUTBLNORSA-N 494.540 3.864 30 1 JHEF biogenic,in-vitro CCOc1cccc2c1S(=O)(=O)N/C2=C1\C(=O)[C@H](c2cccs2)N(CCC(C)(C)C)C1=O 141003856 YRVNWHLWHYSBAJ-QZZNQRLBSA-N 474.604 3.739 30 1 JHEF CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco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c1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCSCc2cccc(OC)c2)C(=O)NO)cc1 13863995 ACXYSVKNGLLDLY-JOCHJYFZSA-N 496.651 3.548 30 1 JHEF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCCCCCCC(=O)NO)n1 28459370 GUEGDRDOUGKEEH-UHFFFAOYSA-N 471.554 3.707 30 1 JHEF COc1ccc2c(c1)cc(C(=O)c1ccc(/C=C/C(=O)NO)cc1)n2S(=O)(=O)c1ccccc1 28713108 PVOLSYYFYOKMFA-NTEUORMPSA-N 476.510 3.637 30 1 JHEF CCO[C@H]1Oc2ccc(F)cc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1 96273799 RELBGLXFYGLGMJ-OWMRDYPQSA-N 490.538 3.720 30 1 JHEF COCC(C)(C)N(C)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1 222979892 SZGDUPMSVRWYBQ-BPAFIMBUSA-N 458.994 3.969 30 1 JHEF CCOC(=O)c1nn(C(=O)c2ccc(COc3ccc(Br)cc3)o2)c(OCC)c1C#N 587876495 PLIVXXAXNXHVTE-UHFFFAOYSA-N 488.294 3.953 30 1 JHEF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356517776 UJFFHBMGIRDCAH-DGTDXKCZSA-N 465.663 3.958 30 1 JHEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1cccc(F)c1)O2 95709852 PYODRTGNIFWHIJ-IECBHUPTSA-N 496.583 3.612 30 1 JHEF COc1ccccc1C#Cc1ccc2c(c1)[C@H]1[C@H](CCN1S(=O)(=O)c1ccc(C)cc1)[C@@H](CO)N2 95864797 ROLHBENMAOSRAV-KODFZCBSSA-N 488.609 3.942 30 1 JHEF COC(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1 169721333 BYKXWPXRGVHUSG-NJGKLKBPSA-N 477.542 3.726 30 1 JHEF CC1(COC(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)CC1 222088704 SKRZZFLOWDCOTL-UHFFFAOYSA-N 454.506 3.506 30 1 JHEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)OCc2cccc(F)c2)CC1 222101285 SEZDMKLNVLKPJW-UHFFFAOYSA-N 476.512 3.906 30 1 JHEF CCN(CC)S(=O)(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896890 WDUWBEOTEBKPFV-UHFFFAOYSA-N 453.391 3.734 30 1 JHEF C/C(=N\CCN1CCN(C(=O)c2ccccc2)CC1)c1c(C)nn(-c2nc3ccccc3s2)c1O 621473372 LVKKKDYONFQRGE-OVVQPSECSA-N 488.617 3.763 30 1 JHEF COc1ccc(C(=O)C[n+]2cn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@@H]34)c3ccccc32)cc1 653799625 VQAFEQIMGZJARV-XZWHSSHBSA-N 495.603 3.786 30 1 JHEF CCOc1ccc(-c2nc(C#N)nc3c2ccn3CC(=O)NC2CCN(C)CC2)cc1C(F)(F)F 1772629558 DLTAKROBASLYLO-UHFFFAOYSA-N 486.498 3.598 30 1 JHEF N#CC1(CC2CC2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 1857646376 IOXNMWMNNXUJHI-UHFFFAOYSA-N 489.595 3.979 30 1 JHEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(CO)[C@H]4CC[C@@]32C)C1 2356593104 XDTKHPAZGJTPJH-KXWSTURMSA-N 472.622 3.721 30 1 JHEF CSCC[C@H](NC(=O)[C@H](/C=C\[C@@H](/C=C/[C@@H](N)CS)C(C)C)Cc1ccccc1)C(=O)O 3823554 IPRQDTJTDYDPBX-PYDLNCBZSA-N 464.697 3.810 30 1 JHEF CCC(CC)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 13781923 HWEXVHURJZFMLF-FWJOXNLTSA-N 458.595 3.977 30 1 JHEF Cc1ccc(C(=O)N(C)c2ccc3c(c2)nc(NC(=O)c2ccc(C#N)cc2)n3CCC(N)=O)cc1 40943273 GKLXUBYGZISONL-UHFFFAOYSA-N 480.528 3.621 30 1 JHEF CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3cn(-c4cccc5ccccc45)nn3)[C@@H]2CC1 103259285 HCVBFEPWEVISDB-NRSVHBLESA-N 470.573 3.956 30 1 JHEF C=C1[C@@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)/C=C/CC(=O)CC[C@@H](C)C/C=C/[C@H]3[C@H]1O 195471616 OVJHDZBUADTCNV-GVZWPQDBSA-N 477.601 3.700 30 1 JHEF C[C@]12CC[C@@H]3[C@@H](C[C@H]4O[C@]45CCCC(=O)[C@]35C)[C@@H]1CC[C@@]2(O)[C@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O 255258768 PFSSPHXISVKZBM-VUMTXISESA-N 472.622 3.553 30 1 JHEF COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881870 FPEZMBMYCAWXLF-JOCHJYFZSA-N 486.355 3.505 30 1 JHEF COc1ccc(C=O)cc1Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885270 DNYHYVBZSIVXCR-UHFFFAOYSA-N 456.329 3.770 30 1 JHEF O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2ncc(/C=N\O)c2c1 1772627335 HQCCZCGQNSJNDG-YSMPRRRNSA-N 475.380 3.990 30 1 JHEF O=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccccc1F 1857555340 DUYZEUYBQGSQLB-KVOOEGMKSA-N 479.489 3.870 30 1 JHEF CC1=C[C@@H]2[C@H](CC[C@]3(CO3)[C@H](O)[C@H]3[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C 1857580703 KUUPYOUKDZQRAY-TXHRFGOCSA-N 480.601 3.710 30 1 JHEF N#Cc1ccc([C@H](C(=O)NCc2ccccc2)N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)cc1 1857648514 MMKDIMGMOCXHAH-RUZDIDTESA-N 474.511 3.652 30 1 JHEF CC=C(C)C(=O)OC(C)(C)[C@@]1(CC2=C[C](N)NC=C2CC=O)Cc2cc3ccc(=O)oc3cc2O1 2356861788 YSQBPFSXJFQREM-HHHXNRCGSA-N 477.537 3.595 30 1 JHEF N#Cc1c(-c2cccc(C(=O)NCCN)c2)cc(-c2ccccc2O)nc1NC(=O)c1ccco1 49803768 KEIYHYARYNWDFL-UHFFFAOYSA-N 467.485 3.527 30 1 JHEF COc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4cccc(C#N)c4)cc3[C@H]21 95877554 QKZZXPAZTLGEAK-CLLDFNAGSA-N 475.570 3.772 30 1 JHEF C[C@H](Nc1cc(F)ccc1C#N)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737262 XCWBYCZLGDRJEF-HNNXBMFYSA-N 464.497 3.515 30 1 JHEF CC1=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)[C@@H]2[C@H]3C[C@@H]4C[C@@]12C[C@@]4(C)O3 169290942 ZQWQCYDSOHHMEG-RNXMYPHESA-N 455.507 3.624 30 1 JHEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)C(=O)C=C(CO)O[C@H]2CN(CCC#N)Cc1ccccc1 962950372 MRGVBBQJRMCOTK-WTILKEDBSA-N 484.600 3.547 30 1 JHEF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCCCC4)c(F)c3)c(F)c2)C(=O)O1 1857560945 GZNVSFIRYCSQJM-OUMHCNLISA-N 456.493 3.913 30 1 JHEF Cc1ccc(CN2C(=O)N(C3CCCCC3)C(=O)[C@H]2CCC(=O)Nc2ccc(C(=O)NO)cc2)cc1 1857586684 CKGJMMGBDKAPNT-HSZRJFAPSA-N 492.576 3.998 30 1 JHEF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C2)OC(=O)[C@H]1CN1CCN(CC=Cc2ccccc2)CC1 2356746384 ROHRUTAYOFATLK-SOHLQQRPSA-N 450.623 3.844 30 1 JHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 2356778073 LJRWPDIUIZTLOJ-QSFZWOONSA-N 478.655 3.572 30 1 JHEF C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3[nH]cc(/C(O)=N/Cc4ccccc4)c(=O)c3c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c2cc(C(F)(F)F)c(C#N)cc2I)CC(C(F)(F)F)=NN1 28710477 XMQLPCBSPFHQTC-LBPRGKRZSA-N 490.145 3.790 30 1 JHEF COc1cc(/C(=N\Nc2ccccc2)c2nc(-c3ccccc3)n[nH]c2=O)cc(OC)c1OC 40917930 CKYBLZWVRMLWLA-SGWCAAJKSA-N 457.490 3.722 30 1 JHEF COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5ccccc5[N+](=O)[O-])c4[C@]2(CCN3C)CC1=O 84688740 AQLWBMSCEGBDQT-ZTEVPRNISA-N 464.518 3.800 30 1 JHEF CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 95590220 VRKYHXJZALFLGH-SSBOKUKZSA-N 487.519 3.544 30 1 JHEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccc(F)c1)O2 95699802 RCBFPFDKOMXSAW-DFIYOIEZSA-N 467.585 3.580 30 1 JHEF C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@@H]1CC(=O)C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]12C 167373198 GOYZKWCPWBKPIG-GYRVQHOLSA-N 486.561 3.533 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1Cn1ccc2c1CCNC2=O 587893792 DLHSXGJNOUNWNN-UHFFFAOYSA-N 484.358 3.979 30 1 JHEF Cc1ccc(NC(=O)CN2CCN(CC/N=C/C3=C(O)C[C@H](c4ccc(C)cc4)CC3=O)CC2)cc1 22789959 SGBPXFQIWUAZOC-VSZOBNKWSA-N 488.632 3.889 30 1 JHEF CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95598753 ADEWQMCOYJIEMS-VVZHRXSXSA-N 484.662 3.739 30 1 JHEF CCOC(=O)C(=O)CC(=O)/C=C/c1cc(C(=O)c2ccccc2)cn1Cc1ccc(C#N)cc1 101704942 PYHHFXLQQCXQNI-OUKQBFOZSA-N 454.482 3.744 30 1 JHEF C/C(=C\CC[C@](C)(O)CCCC1=CC(=O)N(CC(=O)O)C1)CCC[C@H](C)/C=C1\OC(=O)[C@H](C)C1=O 169723333 FBHOKVNLVATDJG-GDUMLJMBSA-N 489.609 3.940 30 1 JHEF CCN1C(=S)N2CCC[C@@H]2c2c1nc(-c1ccc(OC)c(OC)c1)c(C#N)c2N1CCOCC1 473089362 LDIUASMGLBAAFJ-GOSISDBHSA-N 479.606 3.736 30 1 JHEF CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)[C@@H]1[C@@H](OC(C)=O)[C@H]2OC(C)=O 503909789 KCSUIIYAATZNQV-IGRGDXOOSA-N 474.550 3.618 30 1 JHEF biogenic N#C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587580383 CFHVOLAZLMJHEY-HYWYFEKYSA-N 456.454 3.885 30 1 JHEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(C)on3)c(C#N)c2c1 587620888 JDGDDRFGYWYGCS-UHFFFAOYSA-N 453.436 3.721 30 1 JHEF CN1c2ccccc2[C@]2(C)CCN(C(=O)Cn3c[n+](CC(=O)c4ccccc4)c4ccccc43)[C@H]12 653799592 NAPSZKBMZIZWJG-VMPREFPWSA-N 465.577 3.778 30 1 JHEF C[C@@](O)(CS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857586249 POKODIXJYMRAGG-QGZVFWFLSA-N 496.385 3.639 30 1 JHEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4OC(=O)CC=CC4=C(C)[C@@H]3C[C@@H](O)[C@]12C 2356629599 KPKHBVCOOBDWBC-OJAGLKAASA-N 468.590 3.885 30 1 JHEF CC[C@]1(O)C(Br)=C(Br)C(=O)C1=C(Br)Br 2356795954 MQVARCDQTDPJNL-MRVPVSSYSA-N 453.750 3.713 30 1 JHEF C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1 3810730 GSFWGLMSLVQPIC-NRFANRHFSA-N 476.485 3.796 30 1 JHEF CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCCCC(N)=O)cc1 29129185 MYRWJPSGSVKXQC-UHFFFAOYSA-N 496.011 3.961 30 1 JHEF N#Cc1ncc(C(=O)N[C@H](Cc2ccccn2)CN2CCCC2)c(NCC2CCC3(CC2)CC3)n1 40380597 FQIORMPHDPHLKL-JOCHJYFZSA-N 473.625 3.562 30 1 JHEF CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN(C)CCc3ccccc3)nn2)O1 40935241 PSGLDVHYDLGWIS-JUIYCPNDSA-N 479.669 3.807 30 1 JHEF C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]12C 238770895 GOYZKWCPWBKPIG-KICFOLHHSA-N 486.561 3.533 30 1 JHEF C/C(NCCCO)=C1\C(=O)CC(C)(C)C[C@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963175439 GYMPYEMVZMMZTE-JTVOMJALSA-N 488.934 3.788 30 1 JHEF CCOC(=O)[C@]1(c2ccc(F)c(C#N)c2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963201115 YCTBHHQKEUAIOB-MGPUTAFESA-N 470.806 3.775 30 1 JHEF CN/C(=N\S(=O)(=O)N1CCCCCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 28525696 LYGRHTQELOUVEF-OAQYLSRUSA-N 474.030 3.840 30 1 JHEF in-vivo Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(N5CCOCC5)c4)c3C2)c(C#N)c1 148354621 LLNHATOQNPRUDF-UHFFFAOYSA-N 454.578 3.977 30 1 JHEF CC(C)(C)c1ccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1 169338834 KJAFRZVDDMDHTQ-GOTSBHOMSA-N 476.577 3.636 30 1 JHEF CCO[C@H]1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1 261073992 APIHEIVEMHVHFH-KZFLWGQDSA-N 472.548 3.581 30 1 JHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2cccc(C(=O)O)c2[N+](=O)[O-])N1 587744392 DZZXJHKLAWDOON-KRVQHAQSSA-N 451.248 3.753 30 1 JHEF C=CCN1C(=O)[C@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2cc(Br)ccc21 962971033 SCPNPCPFFQDNDF-XOBRGWDASA-N 483.696 3.756 30 1 JHEF C=C[C@]1(C)C[C@@H]2OC[C@@H]3C[C@H](OC(C)=O)[C@](C)(COC(=O)C(C)C)c4c(O)c(O)c(c2c43)[C@@H]1O 2356677623 GRQMDIMRBBXMQF-GJEOTECWSA-N 474.550 3.674 30 1 JHEF Cc1nc(-c2ccc(F)cc2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNS(=O)(=O)c2ccccc2C#N)n1 2356806622 AHCIZZSIBWVVRC-VJBMBRPKSA-N 491.592 3.619 30 1 JHEF COc1ccc(-c2c(/C=N/OCC(=O)O)c3sc4ccccc4n3c2/C=N/OCC(=O)O)cc1 1656518 JIJSAPFXFNLIIR-JTZQCBLNSA-N 481.486 3.700 30 1 JHEF CN(Cc1ccc(Cl)c(Cl)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1 13475463 BFEFQNJAWMZVCN-UHFFFAOYSA-N 469.376 3.633 30 1 JHEF COc1cccc(-c2cc(C#N)c(=O)n(C)c2CO[C@@H](c2ccc(C#N)cc2)c2cncn2C)c1 13587379 RCFIBNPHKRATBK-SANMLTNESA-N 465.513 3.844 30 1 JHEF CC(C)(O)C#Cc1ccc(C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)o1 20406394 ZMSNAWGRFVDJTQ-RUZDIDTESA-N 462.521 3.907 30 1 JHEF CCCCCCCCCCCC/C=C/CC(=O)O[C@@H](CO)CO[P@@](=O)(O)OC[C@H](O)CO 59206206 ZRJFXKYBBNNVFV-RQEIOMHYSA-N 482.551 3.635 30 1 JHEF in-vitro CN/C(=N\S(=O)(=O)c1ccc(C(=O)O)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 95571871 MLHWGNKOTOBZKF-NRFANRHFSA-N 496.976 3.806 30 1 JHEF COc1ccccc1NC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95666766 AHQYKPATUFYNTP-OHSXHVKISA-N 459.590 3.913 30 1 JHEF O=C(c1cccc(F)c1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC3(O)CCCC3)cc1)[C@@H]2CO 95877159 OEVUOILLXMHDGY-KWXIBIRDSA-N 476.592 3.547 30 1 JHEF CN(CC1=C[C@@H]2C(=O)C(C(=O)NCc3ccc(Cl)cc3)=CN(C)[C@H]2S1)C[C@@H](O)c1ccccc1 253665258 IDYNWUYJEJOIIU-HNVPCBRESA-N 498.048 3.593 30 1 JHEF C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)CCC(=O)CC=CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C 254224422 OVJHDZBUADTCNV-YPXMMVFMSA-N 477.601 3.700 30 1 JHEF COc1cc(F)c2c(c1)[C@@]1(CCOC(=N)N1)c1cc(NC(=O)c3ccc(C#N)cn3)ccc1O2 1772628925 HCANOTUEXNFTFI-XMMPIXPASA-N 459.437 3.647 30 1 JHEF COc1cc(OC)c(-c2cn3ccc(N4CC[C@@H](NC(=O)OC(C)(C)C)C4)cc3n2)cc1C#N 1857616914 KMKJCFWBUMMGQM-QGZVFWFLSA-N 463.538 3.994 30 1 JHEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC=C(C)[C@H]23)[C@@]2(C)O[C@@]1(O)C[C@H]2OC(=O)[C@@H](CC)OC(C)=O 2356459482 NIDAZMKRZRGPJE-QOEHSZMASA-N 462.583 3.689 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)C[C@@H]3O[C@@]34[C@@H]3CC=C5CC=CC(=O)[C@]5(C)[C@H]3CC[C@]24C)C1 2356473048 QVPVAUAXVYYQTQ-UDZQUXLPSA-N 468.590 3.560 30 1 JHEF C=C(C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 13648136 ITSKLKVKISMXJX-AZKXBNKQSA-N 458.507 3.556 30 1 JHEF Cc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)/N=C(\O)NC4CCCCC4)cc3)n2)cc1 43019101 OFFYPFKOLWBHJC-UHFFFAOYSA-N 466.563 3.733 30 1 JHEF C[C@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC(C(F)(F)F)=NN1C(=O)C(F)(F)F 44087021 XKDWBOUYKCNUEO-CYBMUJFWSA-N 460.256 3.987 30 1 JHEF COc1ccc(/C=C/C(=O)c2cc3c(cc2OCCN2CCOCC2)OCS3)cc1OC 114994601 SVDILWDDYUJJDM-HWKANZROSA-N 457.548 3.753 30 1 JHEF O=C[C@H](Cc1cnc[nH]1)NC[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(Br)cc1 223775894 SKLHMRHVVDDIOX-UBBRYJJRSA-N 473.415 3.593 30 1 JHEF in-vitro C=C1C(=O)O[C@H]2[C@H]1CC[C@@H]1CC[C@]3(C(=O)C[C@@H]4C(=C)CC[C@H]5C(=C)C(=O)O[C@@H]5[C@H]43)C3=C1[C@H]2C(=C)C3=O 238784795 ZTOZCSMGEIDJAP-XSOAFHKYSA-N 486.564 3.979 30 1 JHEF CC1=C2C(=CO[C@H](C)[C@H]2C)C(=O)[C@H](C(=O)O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587852311 ZWJJXSDUEHTVIZ-QCFYWTIKSA-N 464.331 3.856 30 1 JHEF CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 607864350 HUMXXHTVHHLNRO-LCCGNURASA-N 458.595 3.545 30 1 JHEF biogenic CNC(=O)CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 1772654398 BFGJFWMTFANRTD-JOCHJYFZSA-N 468.435 3.923 30 1 JHEF C/N=C1\S[C@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1/N=C\c1ccc(OC(F)F)c(OC)c1 13135884 VGBDYPBIXCJEQO-LASUXEPISA-N 498.458 3.867 30 1 JHEF C=CC(=O)N1C[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C 101189552 RGBVILKERDKMLK-FRBMDJJPSA-N 485.621 3.687 30 1 JHEF CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CO1 253650681 JJBLWJNSMZXGGR-ACGQFKQISA-N 491.625 3.607 30 1 JHEF N#Cc1cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)ccc1O 587188034 MXXVPWGCZNAFLN-UHFFFAOYSA-N 477.463 3.730 30 1 JHEF COC(=O)c1c(C)cc(OC)c(/C=C/C(C)=O)c1Oc1c(O)c(C)c(O)c2c1[C@@H](OC)OC2=O 1772588156 TVYLNARNSQHLQF-UROCCOEBSA-N 472.446 3.720 30 1 JHEF CC1=C(C)C(=O)O[C@H]([C@@](C)(O)C2=CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 2356454237 DGQQSGDPWKERCQ-VSCMPTIDSA-N 470.606 3.784 30 1 JHEF Cc1ccc2oc(=O)c(C[C@@H](Cc3ccc(OCCN4CCCCC4)cc3)C(=O)NO)cc2c1 34852260 ARCRXGOGDAPKEY-JOCHJYFZSA-N 464.562 3.873 30 1 JHEF C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)[C@H]12 38430618 AEECRLMJHMQCTF-YQIRRFBKSA-N 474.550 3.902 30 1 JHEF Cc1ccccc1NC(=S)N/N=C/c1ccc(/C=C/c2ncc([N+](=O)[O-])n2CCO)cc1 40392587 VCTWTAIBRFZQQQ-PKXMCGRUSA-N 450.524 3.583 30 1 JHEF COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCC#N 82213430 ZPRBMHWIJFSEGE-DNQXCXABSA-N 477.605 3.751 30 1 JHEF COc1ccccc1C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)C4CCC4)C[C@@H]23)cc1 95877190 NRAVNVUUWRMRFK-UNCTUWKVSA-N 458.602 3.646 30 1 JHEF CC(C)c1cc(C#Cc2nn([C@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)cc(C(C)C)c1 222808784 HCCDWYKZANPJBR-UROCCOEBSA-N 499.663 3.946 30 1 JHEF CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O[C@](F)(Cl)C(F)F)c(C)c(O)c3[C@@]2(C)C1=O 299840583 VMHPTOKYMSVIRQ-PMACEKPBSA-N 460.788 3.927 30 1 JHEF N#CC[C@]1(c2cc(Cl)cc(I)c2)NCCc2c(C(=O)O)cccc21 963119192 CXKVFZJMMSLBKU-GOSISDBHSA-N 452.679 3.946 30 1 JHEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(N2CC[C@H]3C=CC=C[C@H]32)CC1 1772645478 HSZPZDANSSTPEK-MEGNKHHYSA-N 461.545 3.628 30 1 JHEF Cc1ccc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C#N)CC3)n2)cc1Cl 1772648437 UPNXCPZAHNPTHY-UHFFFAOYSA-N 477.016 3.846 30 1 JHEF O=C(/C=C/c1ccc(OCc2nc(C3CCN(Cc4cccc(F)c4)CC3)no2)cc1)NO 1857533581 ZCFLVKPGRGIIBI-RMKNXTFCSA-N 452.486 3.686 30 1 JHEF CN=c1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)cc2O)c[nH]1 1857564354 JGRLDIAGVDHAQP-FMQZQXMHSA-N 471.336 3.712 30 1 JHEF CO[C@@H]1O[C@H]([C@H](C)c2ccc3c(c2)CC[C@@H]2[C@@H]3[C@@H]3O[C@@H]3[C@]3(O)CC=CC(=O)[C@]23C)C[C@@]2(C)O[C@]12C 2356404780 WUGPHZRSDUNDII-BDCLLJJGSA-N 480.601 3.793 30 1 JHEF COC(=O)[C@@]12O[C@@]1(CC=C(C)CCC1=C[C](N)NC=C1)C(=O)c1cccc(CC(C)C)c1C2=O 2356821955 CXDBQBBLKDGDOY-RRPNLBNLSA-N 463.554 3.553 30 1 JHEF COc1cccc(N[C@@H](CN(c2ccc(Oc3ccc(C)cc3)cc2)S(C)(=O)=O)C(=O)NO)c1 29039805 MXIFPAKFUUYAMN-QHCPKHFHSA-N 485.562 3.548 30 1 JHEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1F)O2 95734462 RXPBILAYEMNMFE-RLSLOFABSA-N 467.585 3.724 30 1 JHEF C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(/C)C[C@H](OC(C)=O)/C=C(/C)C[C@H](OC(C)=O)[C@H]12 195224991 AEECRLMJHMQCTF-QDUKUGIZSA-N 474.550 3.902 30 1 JHEF CCOC(CNC(=O)c1cc(Br)c(C#Cc2cc(Cl)ccc2OC)[nH]1)OCC 587912288 KOWTXWATKPHMBE-UHFFFAOYSA-N 469.763 3.968 30 1 JHEF CN1C(=O)C[C@@H]2CN[C@](C)([C@@H](C#N)c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c3cccc1c32 963030325 NJVDPFCMXCBKDQ-AIFCEMJISA-N 457.383 3.562 30 1 JHEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C=O)c1ccccc1Br 963131642 ANIDRLUJQLDFHK-LIRRHRJNSA-N 467.341 3.595 30 1 JHEF COC(=O)C[C@@H]1[C@H](C)C(=O)C(C[C@]2(O)CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)C2=O)=CC1(C)C 2356796322 NCNXIGWOGVMARV-ZUTCLQLSSA-N 484.545 3.645 30 1 JHEF Cc1nc2nc3c(c4c(C#N)c(N5C[C@@H](C)O[C@H](C)C5)nc([nH]1)c24)CC(=O)N3c1ccccc1 2659832 YMOBYMQTKDMKQU-ZIAGYGMSSA-N 453.506 3.521 30 3 JHEF N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(C2CCCCCC2)C1 28817771 SVRCNGZUPGNNIG-KCWPFWIISA-N 472.674 3.629 30 1 JHEF N#Cc1ncc2nc1OCC/C=C\COc1ccc(OCCO[C@H]3CCCCO3)cc1NC(=O)N2 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CC(=O)[C@@H](C)C[C@H](OC=O)[C@@H](C)c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2(O)CC=CC(=O)[C@]12C 34209365 BZBJAFGFMNCGBB-KDZXSZQESA-N 466.574 3.640 30 1 JHEF C=CCN(C)c1nc(NCCc2ccc(OC)c(OC)c2)nc(Oc2ccc(OC)cc2)n1 82066357 KYCIVMZXQHJPIU-UHFFFAOYSA-N 451.527 3.967 30 1 JHEF CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4cc(F)ccc4F)C[C@H]23)cc1 95795069 TZMUHRKRDKHYRQ-OYRHQHFDSA-N 467.516 3.565 30 1 JHEF COc1ccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(C#CCC(C)C)cc2)[C@@H]3CO)cc1 95874199 IFAFELJKSPYBIZ-PKTNWEFCSA-N 496.673 3.706 30 1 JHEF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(C#CCC(C)C)cc4)[C@H]3C2)c1 95877312 WJFNNSWULALGOK-FCEKVYKBSA-N 496.673 3.706 30 1 JHEF COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCCC2CCNCC2)n1 96914110 TVYLSRUXQNTZLF-UHFFFAOYSA-N 452.559 3.999 30 1 JHEF 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]3[C@H](O)C[C@@]21C)C(C)C 137679307 JYCGOEKALXJDNM-SOLRZEIESA-N 464.687 3.662 30 1 JHEF Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn(C[C@@H]5CCCOC5)c4=O)cc3c2n1C(C)C 169710242 AWDUJZUZDGELON-QFIPXVFZSA-N 497.599 3.844 30 1 JHEF C[C@H]([C@@H]1C[C@@]2(C)O[C@]2(C)C(=O)O1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4[C@H](O)CCC(=O)[C@]4(C)[C@@H]3CC[C@]12C 257404618 DGMHVWLIESGCSH-FZIRBPMKSA-N 474.638 3.655 30 1 JHEF endogenous,in-man Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncc2ccc(Br)cc12 28871293 ZZRQEQBBIOJFEF-SRZZPIQSSA-N 463.313 3.869 30 1 JHEF C[C@]12CC[C@H]3[C@@H](C=C(c4ccc(OS(N)(=O)=O)cc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 138120571 DVTWHUORCMZPOH-UFYKXHCUSA-N 455.576 3.973 30 1 JHEF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 238765466 RSLPFSHMGRYJRA-XSJNRLSPSA-N 498.572 3.532 30 1 JHEF C=C1[C@@H](O)[C@H]2/C=C/C[C@@H](C)CCC(=O)C/C=C\C(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C 299844146 OVJHDZBUADTCNV-WNKJXQIQSA-N 477.601 3.700 30 1 JHEF O=c1c(/C=N/Nc2nc(N3CCOCC3)c3sccc3n2)coc2ccc(Br)cc12 299856451 BZANFFBHLKVBCV-LSHDLFTRSA-N 486.351 3.843 30 1 JHEF CSc1ccc(S(=O)(=O)NCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1[N+](=O)[O-] 586940852 HYZDNWYSYPVFDL-UHFFFAOYSA-N 471.442 3.562 30 1 JHEF O=C1c2ccc(O)cc2O[C@]2(COC(CN3CCCCCC3)=CC2=O)[C@@H]1c1ccc(F)cc1 587344288 MRRNCCBTZOOWOK-RSXGOPAZSA-N 451.494 3.988 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(OCCOc2ccccc2)n[nH]c1C(=O)O 587880642 VUFHENMBAHJMAQ-UHFFFAOYSA-N 488.327 3.583 30 1 JHEF CCC/N=C1\S/C(=C\c2ccc(C(=O)OC[C@H]3COC(=O)O3)cc2)C(=O)N1c1ccccc1O 1857650078 AGURDNGBKLMQQK-BRYUGVQESA-N 482.514 3.971 30 1 JHEF CCC(=O)O[C@@H]1[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]3[C@H](CC[C@]4(CO4)[C@H](OC(C)=O)[C@@H]12)C3(C)C 2356414913 VGURNNFBBYYWJV-ZMCNVZRZSA-N 490.593 3.548 30 1 JHEF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCC#N 82213477 AYVBFWZDVRXISW-UNMCSNQZSA-N 480.634 3.931 30 1 JHEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@@H]1CN(C)CC1CCCC1 95729255 QJCUWZPLDSELBK-FYQCMVGJSA-N 493.623 3.963 30 1 JHEF C/C=C1/C=C(\C)[C@H]2Oc3c(cc(O)cc3[C@@H](O[C@H]3CC[C@@H](O)[C@@H](C)O3)[C@@H]2C)NC(=O)[C@@H](C)C1=O 100088029 JSYTVJCZLSFGTM-LVAFNGQASA-N 471.550 3.783 30 1 JHEF in-vitro COc1cccc(NC(=O)N(CCN2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]3C2)c1 101136598 KKSUGOFUOUUNLT-ZYWWQZICSA-N 474.605 3.978 30 1 JHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)ON5C(=O)CCC5=O)CC[C@@]43C)[C@H]1CC[C@@]2(C)O 2356738523 JNTPTHFPUSDLKD-QYSZQGBPSA-N 472.582 3.680 30 1 JHEF N#Cc1ccc2cc1Oc1ccc(Br)c(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O 13473912 OUQYWOOMZNKZCC-OAQYLSRUSA-N 478.350 3.562 30 1 JHEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@@H]2[C@H]3C[C@H]4OC(=O)CC=CC4=C(C)[C@H]3C[C@@H](O)[C@@]21C 28703452 KPKHBVCOOBDWBC-BNEWGSPBSA-N 468.590 3.885 30 1 JHEF COc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1 45192284 LKLCOGGSCLUWLE-UHFFFAOYSA-N 458.562 3.683 30 1 JHEF C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(=O)CCC)C[C@@H](O)[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1O 49784035 YXHDJJFBUUGCHE-XWJYJYPBSA-N 466.615 3.548 30 1 JHEF CCOC(=O)c1cn(C2CC2)c2c(C)c(N3CCC4=C(C3)C(=O)[C@H](C)CS4)c(N)cc2c1=O 66099393 VGKHRNHEHRHVIJ-CYBMUJFWSA-N 467.591 3.820 30 1 JHEF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cc[nH]n2)cc1C#N 95582918 YUOBSNVCJMJVEA-UHFFFAOYSA-N 454.899 3.928 30 1 JHEF O=C(Nc1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2C1 95795795 IVTDRVYWGZRYKV-OHSXHVKISA-N 487.506 3.568 30 1 JHEF CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)[C@H](C)c3ccccc3)CC2)nc1C 140935747 NYKDGMAQHBPJEP-GOSISDBHSA-N 482.606 3.668 30 1 JHEF N#Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1 299851815 KDJUDNGWIGHGDS-UHFFFAOYSA-N 454.309 3.552 30 1 JHEF C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)CC[C@H](OC(C)=O)[C@]5(C)[C@@H]2[C@H](OC(C)=O)C[C@H]1[C@@H]3OC(C)(C)O4 504454630 WNHVKICGUWSRLG-ZWEYMMBFSA-N 474.594 3.978 30 1 JHEF biogenic C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C1=C(NC(=O)C1(C)C)c1ccccc12 587797319 WHTCRWMXPNKAGK-QVQLBTGDSA-N 455.327 3.816 30 1 JHEF Cc1cn2cc(Br)nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587890782 CKAVNQRIBCALRO-UHFFFAOYSA-N 452.139 3.817 30 1 JHEF CCOC(=O)[C@@H](C#N)[C@@H](c1cc2c(OCC)cccc2n2nnnc12)P(=O)(OCC)OCC 1857592776 JUXNMWDNSXXVML-QFBILLFUSA-N 475.442 3.686 30 1 JHEF COc1ccc(C2=CC(=O)C[C@H](CN3C(=O)c4ccccc4C3=O)N(C(=O)OC(C)(C)C)O2)cc1 61942680 VLQPTPUNKKBYDK-QGZVFWFLSA-N 478.501 3.842 30 3 JHEF COc1ccc(CC(=O)N[C@@H](N/C(=N/C#N)Nc2c(F)cccc2F)C(C)(C)C)cc1OC 40951851 VDFFEBVDJIZQSE-NRFANRHFSA-N 459.497 3.552 30 1 JHEF CCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OC[C@H](O)CO 43562032 LGRMNMKRPIMXRT-NHCUHLMSSA-N 456.557 3.942 30 1 JHEF CCCCCCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@H](CCO)c2ccnc(N)c2)c1 85631629 HHOJHKMVJULACB-HRFSGMKKSA-N 486.609 3.685 30 1 JHEF biogenic,in-vitro CNC(=O)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 143725246 NMSYEEBGHDJDFR-XMMPIXPASA-N 480.524 3.744 30 1 JHEF N#C[C@H](c1ccc(C(F)(F)F)nc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 206938041 QWLMSTZXMUMIFV-QGZVFWFLSA-N 457.435 3.666 30 1 JHEF COc1ccc2c(c1OC)[C@](CC#N)(C(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963817820 QFIRARRMOKVRPY-XMMPIXPASA-N 453.445 3.827 30 1 JHEF C=C(C(=O)OCCOC(=O)C(=C)[C@@H](O)c1ccc(Cl)cc1)[C@@H](O)c1ccc(Cl)cc1 1857606021 MROJMBIYSSSXTD-WOJBJXKFSA-N 451.302 3.959 30 1 JHEF CC1=C(C)C(=O)O[C@H]([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 2356340541 RROCKISJMKXBMJ-OVIVFITASA-N 468.590 3.560 30 1 JHEF 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@@]3(O)CC[C@@]12C 2356449609 RLODFSODJNFIMP-HKHHCMEESA-N 460.655 3.934 30 1 JHEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)CC1 13833274 BXCOOIWGIWUNQX-FTJBHMTQSA-N 467.573 3.660 30 1 JHEF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/Cc1ccccc1 26736971 ZFFMTWFUETZURH-UFLCUOBBSA-N 465.509 3.699 30 1 JHEF O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CCN(Cc2ccccc2)C1 35271716 CJALLFWSUFRIGC-WIOPSUGQSA-N 459.546 3.534 30 1 JHEF COc1ccc(/C=C/C(=O)C(/C=C/CO)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 35998388 SATHPAPIUKAYPU-SZKUKKIJSA-N 452.503 3.751 30 1 JHEF CCOC(=O)c1cn(C2CC2)c2cc(N3CCC4=C(C3)/C(=N/O)[C@H](C)CS4)c(N)cc2c1=O 66112518 ZKTKMLUFRVNTMP-SSSRRCSLSA-N 468.579 3.773 30 1 JHEF CC(C)[C@H](NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587884567 NFTKKHSLCPUOEO-NRFANRHFSA-N 461.345 3.543 30 1 JHEF CCn1ncc([C@]2(CC(=O)C(F)(F)F)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1C 962702457 LQAUGZMIXHCQAW-MAUKXSAKSA-N 481.368 3.733 30 1 JHEF CC1=C[C@@H]2C[C@H](C)CC[C@@H]2[C@](C)(C(O)=C2C(=O)CNC2=O)[C@@H]1C[C@H](C)O[C@@H]1CC[C@H](N)[C@H](C)O1 2356343245 NKWRHFUPAYVQCE-SFPRFBTISA-N 474.642 3.780 30 1 JHEF CC(C)=CCCC(C)=CC[C@]12O[C@]1(CC=C(C)C)C(=O)C1=C(C2=O)[C@@H](N[N])C(=O)C(C)=C1O 2356852541 QQQDGXOOFSWJNO-LIKDZFNVSA-N 452.551 3.738 30 1 JHEF CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(C)CC5)c4cc32)cnn1-c1ccc(C#N)cc1 591332 WNSSKIBDALBFGI-UHFFFAOYSA-N 491.599 3.809 30 1 JHEF COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccsc2)C(=O)NO)cc1 13863998 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3.774 30 1 JHEF CC(C)(C(=O)NCC(F)(F)F)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1 221126348 OMSVAXBCUJDYNY-KDOFPFPSSA-N 476.503 3.937 30 1 JHEF N#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(O)(Cc4ccccc4)CC3)cc2)cc1 221280278 SFZVBLVEZOLJPT-UHFFFAOYSA-N 475.570 3.569 30 1 JHEF Nc1nc(O)c2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2n1 586978763 GMMPMOOQUXVNMT-UHFFFAOYSA-N 458.707 4.170 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)n[nH]c1Br 587890662 PZICESNUWPTRBN-UHFFFAOYSA-N 465.960 3.952 30 1 JHEF C=C(C)[C@@H]1CC[C@](C)([C@H](O)Cc2c(O)cc3c(c2O)C(=O)C[C@H](c2ccc(O)c(OC)c2)O3)O1 2356599936 RCMQOODWNSIEOO-XOKJFZFGSA-N 470.518 3.936 30 1 JHEF C[C@H]([C@@H]1OC(C)(C)[C@H](C)[C@@H]1O)[C@@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 2356722368 FRSKOLKLHJBWOV-TYOCRVQDSA-N 456.623 3.727 30 1 JHEF C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c(C)c1 103674041 ZFYLEMUAAUBINW-ZCCPQQFYSA-N 476.573 3.704 30 3 JHEF 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CCC(CC)C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1857622763 PNBAWHDFCYAVDC-MCRKXZJASA-N 460.611 3.769 30 1 JHEF C[C@@H](C1=CC(=O)[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)[C@@H]1C[C@]2(C)O[C@@]2(C)[C@@H](O)O1 2356472436 XPVLMCMZMJSPIB-QTIWCBFQSA-N 468.590 3.512 30 1 JHEF Cc1ccc(S(=O)(=O)/N=C(\O)[C@@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)nc1 61928390 VVTFHRAXLNRJAT-RUZDIDTESA-N 463.559 3.936 30 3 JHEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 19723363 KVSDHIUKQMRUFC-DLEAACBMSA-N 486.521 3.936 30 1 JHEF CCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2 40918716 QNGOGRWIZKPKHV-XTCLZLMSSA-N 456.587 3.882 30 1 JHEF CCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](O)CO 43562018 LGRMNMKRPIMXRT-LEWJYISDSA-N 456.557 3.942 30 1 JHEF COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCC#N)cc1OC 82210936 NPABKLKBPLMSPI-DHIUTWEWSA-N 485.625 3.623 30 1 JHEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1 95708323 QOHXCAZNWVJZCJ-XMERXJNXSA-N 498.583 3.613 30 1 JHEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCC3CCCC3)cnc2O[C@H]1CN(C)Cc1ccccn1 95771847 ZVGWUJSZCUUVST-LOYIFYEOSA-N 490.648 3.761 30 1 JHEF COc1ccc2cc(/C=N/n3c(Cc4ccc(S(C)(=O)=O)cc4)n[nH]c3=S)ccc2c1 98084130 KSYLVBRLIMTALS-OEAKJJBVSA-N 452.561 3.979 30 1 JHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C1=C(NC(=O)C1(C)C)c1ccccc12 587788967 AWTNFIYLBUZAAY-RULNZOCKSA-N 455.327 3.816 30 1 JHEF CC1=C2C(=CO[C@H](C)[C@H]2C)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@H](C(=O)O)C1=O 587851507 WYPHLDWBOCXVBX-CRIQLJRRSA-N 464.331 3.856 30 1 JHEF COc1cc2c(cc1O)CC#C[C@H]([C@H](O)CC[C@@H]1CC[C@H]3[C@@H]4CCC(=O)C[C@H]4NC[C@@H]3C1)C(=O)CC2 2356774414 WUAGAHZUMDBZMG-ZASBILPTSA-N 493.644 3.593 30 1 JHEF C#Cc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4c[n+]([O-])ccc43)c(F)c1)cn2C(=O)N(C)C 13776714 OBKQNPGIQKFSHH-UHFFFAOYSA-N 495.514 3.862 30 1 JHEF C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](O)C(C)(C)OC)ccc(O)c4c(=O)c3c2[C@@H]1O 14719699 QWNQVPWHVUVFIF-FXCLAUTBSA-N 454.519 3.907 30 1 JHEF CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccco3)CC(=O)[C@H]3O[C@]321 45299969 BEAROWPOUPFNRD-HEZIXOHUSA-N 468.546 3.596 30 1 JHEF N#Cc1ccc(-c2nc(N3CCOCC3)ncc2C(=O)NCc2cccc(C(F)(F)F)c2)cc1 82158917 MYHFSNQSARGMCB-UHFFFAOYSA-N 467.451 3.801 30 1 JHEF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3ccc(F)cc3)cc1)[C@@H]2CO 95866204 RHVAAZYGDMPMSB-CMTIAEDTSA-N 487.506 3.568 30 1 JHEF N#Cc1ccc([C@H](C(=O)N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c2cccnc2)cc1 103231699 KQYYFXSCJMMDOH-QFIPXVFZSA-N 451.452 3.848 30 1 JHEF C=C(C)CC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 299827083 ONTPCCFVKPBIOS-CGPRNCPCSA-N 472.534 3.946 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c(=O)n(Cc2cccc(F)c2)c1 587895636 IVUMDZIJDGRVEG-UHFFFAOYSA-N 487.314 3.751 30 1 JHEF 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C#CCn1cc(C(=O)N[C@@H](CC(=O)Nc2ccccc2)c2ccccc2)c(=O)c2cccnc21 43058965 QJZSJNYCSTWSDJ-QHCPKHFHSA-N 450.498 3.530 30 1 JHEF CC(=O)O[C@@H]1/C=C\[C@](C)(O)C[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 73281562 QHZKOXCMCJMHJE-ILIZJMQPSA-N 493.644 3.979 30 1 JHEF COCc1cnn(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1 95581723 JCAYVGFVTAPQMX-UHFFFAOYSA-N 467.532 3.940 30 1 JHEF N#Cc1cccc(C2=Nc3cc(N4CCS(=O)CC4)c(C#Cc4ccccc4)cc3NC(=O)C2)c1 101095921 XTRSRHZIKGNVHK-UHFFFAOYSA-N 478.577 3.990 30 1 JHEF N#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(C(=O)Oc3ccc(F)cc3)C2)cc1C(F)(F)F 169718520 ZFDKGZRUOMXKBJ-YOEHRIQHSA-N 474.370 3.875 30 1 JHEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(C)c(Br)cc3[nH]2)cc1 586962384 WVWQBNOXYHVGLO-UHFFFAOYSA-N 483.384 3.881 30 1 JHEF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cc(O)cc(C#N)c5)[nH]c4c3)cc2)CC1 587189402 BTJRTBRHRNBCCV-UHFFFAOYSA-N 480.572 3.849 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-n2nnnc2C(F)(F)F)c1 587891557 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C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C=C[C@@H](O)C(=O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(C)C 49872160 XLUAFUWMFZEETH-QFEHSGLGSA-N 460.655 3.646 30 1 JHEF CO[C@]1(C#Cc2ccc(Oc3ccc(C(=O)NCc4ccncn4)cc3)cc2)CN2CCC1CC2 72173121 DRQQFCRAPMKEIO-MUUNZHRXSA-N 468.557 3.661 30 1 JHEF CC1=CCC[C@@H]2[C@H](C)C[C@](C)(CC3=C(O)C(=O)C=C(NCCS(=O)(=O)O)C3=O)C[C@]12C 2356551942 XVYMCIISLGXJEH-JNSQDOHPSA-N 451.585 3.501 30 1 JHEF COc1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1OCc1ccc(Cl)cc1Cl 33430884 RPQLSLJHTBQUJZ-LFNBSXNCSA-N 482.345 3.977 30 1 JHEF CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccc(F)c1)O2 95703392 RKLBKHQBNZQTLB-UZINWLIJSA-N 481.612 3.970 30 1 JHEF C=C1[C@@H]2C[C@@]3([C@@H]4C[C@@H]5[C@@]6(C)CC[C@@H](O)[C@@]5([C@@H]4N(CC)C6)[C@@H]3C[C@@H]2OC(=O)c2ccccc2)[C@@H]1O 169363811 TVSRLTLFRDEYED-OMLOOFGSSA-N 463.618 3.657 30 1 JHEF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 205118309 HDANOGPFZVXWNL-UHFFFAOYSA-N 488.328 3.642 30 1 JHEF C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)C(=O)CC[C@@H](O)[C@H]1C[C@H]3O 255205554 DGMHVWLIESGCSH-FUPOQIKNSA-N 474.638 3.655 30 1 JHEF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(C#N)cc(Br)c2[nH]1 587120808 GTMDQDMDBNRWHQ-UHFFFAOYSA-N 465.233 3.621 30 1 JHEF Cc1ccc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4C[C@@H]5CC[C@H](C4)N5)c(C#N)c3)sc2n1 1857611845 NSXWVLYZUZRLNB-ZOCIIQOWSA-N 460.607 3.533 30 1 JHEF C=C1C[C@]2(CNC(=O)c3cccc4nc(C(=O)NCCc5ccncc5)cn34)C[C@@H]1[C@]1(C)C[C@@H]1C2 2356467043 ANMCCIIPXPWDSY-JABCTIAMSA-N 469.589 3.814 30 1 JHEF CNCc1cc(O)cc2c1C[C@H]1CCC[C@@H](C1)[C@@]13C[C@H]4CC[C@H](CO)[C@@](N)([C@H]4C(C)(C)O1)[C@@H]3C#CC2 2356742632 NMECZOWOVQOEIN-OIUDCULYSA-N 492.704 3.920 30 1 JHEF CN(C(=O)[C@H](CC#Cc1ccc(NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 25972286 KGTZAGCAWHYWGV-SANMLTNESA-N 490.629 3.615 30 1 JHEF CCCCCCCCCCCC/C=C/[C@H](SC[C@@H](N)C(=O)NCC(=O)O)[C@@H](O)CCC(=O)O 43677240 GAXVUDYIUJUDBE-XOULLUGXSA-N 488.691 3.709 30 1 JHEF O=C(Nc1nonc1NC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F 49757335 PTTHCDRNSSJOMO-UHFFFAOYSA-N 488.197 3.965 30 1 JHEF COc1ccc(-c2c(C#N)c(C(=O)NN3CCCC3)nn2-c2ccccc2Br)cc1 84652491 OPJLGWIHOLYJRC-UHFFFAOYSA-N 466.339 3.923 30 1 JHEF CC1=C[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](O)[C@@H](CO)C[C@]3(OC(=O)/C=C/c3ccccc3)C1=O)C2(C)C 299807410 DSNVEEQAUBRQER-SEQOFAIMSA-N 480.601 3.710 30 1 JHEF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/C1=CC=C2C=CC(Br)=C[C@H]21 1772590988 MNHFSOCRPGLMAU-MLHZQLSASA-N 450.314 3.841 30 1 JHEF N#CN/C(=N\CCCNc1ccccc1[N+](=O)[O-])NCCCOc1cccc(CN2CCCCC2)c1 13456516 UYPMZYWVHNCDNY-UHFFFAOYSA-N 493.612 3.868 30 1 JHEF C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccc(F)c2)cc1 72109222 RESQSVVDRLANLS-UHFFFAOYSA-N 468.532 3.951 30 1 JHEF CC(C)(C(=O)NC1CCCC(C#N)CCC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 84623683 DJTWBQCPSRQQDF-UHFFFAOYSA-N 451.537 3.980 30 1 JHEF C=C1C[C@H](OC(C)=O)[C@@H]2[C@](C)(CC[C@H](OC(C)=O)C(C)(C)O)CCC[C@]23CO[C@@H](OC(C)=O)[C@@H]13 2356391578 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496.632 3.929 30 1 JHEF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(C(C)(C)C#N)ccn5)n4)ccc3n2C)CC1 145265200 CZPLHEPTDDHNAL-UHFFFAOYSA-N 494.603 3.963 30 1 JHEF CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c4c(N)ncnc43)C2)C1 220914161 YQPDSRXMSSPWMI-UHFFFAOYSA-N 479.544 3.840 30 1 JHEF CC1(C)CC=C(c2nc([C@@H]3C[C@@](C)(CO)O[C@@](C)(CO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 261145141 NTLVDAAELKUKKE-HNYRBELSSA-N 493.608 3.918 30 1 JHEF COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)NO)C2CCCCC2)nn1-c1ccc(F)cc1 653915664 QVUWZMDUWOICQH-DEOSSOPVSA-N 496.539 3.880 30 1 JHEF COC(=O)CCC#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1 1772626691 TWASDLXJKAZWBL-UHFFFAOYSA-N 459.550 3.661 30 1 JHEF C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)N(CC)CC 2356537396 QXBOKMOSDZNVHX-KCRKSLTMSA-N 479.643 3.552 30 1 JHEF CC(=O)O[C@@H]1[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]2(C)[C@H]1O 2356772878 LIPYRTWXVWPLLB-CQKKNCHRSA-N 498.572 3.532 30 1 JHEF 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N#Cc1ccc2cc1Oc1ccc(Br)c(c1)CN1CCN(CC1=O)Cc1cncn1C2 13589239 DRDJJFGPXROAMP-UHFFFAOYSA-N 478.350 3.516 30 1 JHEF C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](CO)C[C@H](C)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 44417047 HJLUMTTXMPIFIX-NJROBQDNSA-N 493.644 3.596 30 1 JHEF OC[C@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H]2CN(CC3CCOCC3)CCCCN12 95877294 CUZIWLSYIOFIPC-YTCPBCGMSA-N 462.609 3.877 30 1 JHEF CCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 118922538 LSIMIARRTLVGOC-HFJHISRBSA-N 450.522 3.976 30 1 JHEF CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 148962063 NDPPNGRRKNEZBW-UHFFFAOYSA-N 480.616 3.559 30 1 JHEF CON=C1CC(CN2[C@H](C)CN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)C[C@H]2C)C1 1857603836 QDHDPNPRDVXJBL-ZNRZSNADSA-N 499.515 3.895 30 1 JHEF C=C1C2=C(C[C@](C)(CO)C2)C(=O)[C@@]2(CCc3c(CCO)c(C)c4c(c3O2)C[C@@](C)(CO)C4)C12CC2 2356817215 DIWWDOPEJUPABS-LXQNXJGFSA-N 478.629 3.699 30 1 JHEF 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1857744454 HMNFHQAZRWIRAH-YSBOMUIGSA-N 475.508 3.656 30 1 JHEF C=CCNc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCc1cccs1 4222568 CNNXRTQVDALPPD-LUDSIQSGSA-N 475.680 3.925 30 1 JHEF biogenic CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2[C@@H](O)C[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 44387325 CJCDIECVGAPJFT-ZINBXAAWSA-N 498.572 3.532 30 1 JHEF CCCN1CCN(C(=O)c2ccc(-c3ccnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1 202385064 OQZXWIUEWZKADR-UHFFFAOYSA-N 471.580 3.995 30 1 JHEF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)O[C@]1(C)[C@@H]2C[C@H](O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 1857613302 FRBPUIPGRLQUCA-HRIKNFKMSA-N 456.535 3.511 30 1 JHEF CCC=CCC=CC[C@]1(O)C=C(Cl)C(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O 2356413150 OUCCQDGSWWWATF-RHQSAMMMSA-N 499.000 3.939 30 1 JHEF CN(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O)C1CCCCC1 40422942 KJXHELNXUCUFTC-UHFFFAOYSA-N 458.566 3.800 30 1 JHEF COC(=O)c1ccc(Cc2nnc(N3CCN(c4ccc(C#N)cn4)CC3)c3ccccc23)cc1 40973285 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C=C1[C@H](O)CC=C(C)CC[C@@H]2C([C@H](CC=C(C)COC(C)=O)OC(C)=O)=CO[C@@H](OC(C)=O)[C@@H]12 2356767870 HZPBMZKVJYTDIC-MQNYBYKRSA-N 476.566 3.901 30 1 JHEF C[C@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc2c(N(C)C)cccc12 10450255 CHXSTFRHFFMWAQ-OAHLLOKOSA-N 461.971 3.644 30 1 JHEF Cn1cncc1CN1C[C@H](N(Cc2ccccc2)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21 28349539 FUQQEQIALYIXCF-XMMPIXPASA-N 498.612 3.509 30 1 JHEF CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2O)N/C(=N/N=C/c2cccs2)N1 49037300 RWTKRIMHRRHEMB-BZLIYVJTSA-N 492.517 3.604 30 1 JHEF CC(=O)c1ccc(/C=C/C(=O)N(CC(N)=O)c2ccc(-c3nc4ccc(C#N)cc4n3O)cc2)cc1 49089226 OOOQORMYVHRDBM-WLRTZDKTSA-N 479.496 3.547 30 1 JHEF CCN(CC)CCOc1ccc(CC[C@H](Cc2cc3ccc(F)cc3oc2=O)C(=O)NO)cc1 66252832 FESDJRXXBUYBLT-HXUWFJFHSA-N 470.541 3.950 30 1 JHEF C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2ccccc2F)cc1 72139632 PMJUFHFCRADLKD-UHFFFAOYSA-N 468.532 3.951 30 1 JHEF CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95869002 ANOCZOFGCWGJDD-UFPGJGBJSA-N 490.710 3.975 30 1 JHEF Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 226015730 OEJFUUXOBQVTCG-UHFFFAOYSA-N 471.561 3.646 30 1 JHEF C/C(NCCCO)=C1\C(=O)CC(C)(C)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587752675 FBNJDVYWDTZMSQ-PUHUUFBFSA-N 453.396 3.953 30 1 JHEF COC(=O)c1ccc2nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(Br)n2c1 587890315 AECAAJYGHWRKEF-UHFFFAOYSA-N 495.160 3.901 30 1 JHEF Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCCCCS)ccc34)n2)cn1 1857755876 XVKMYLMSWNIAHF-UHFFFAOYSA-N 465.579 3.750 30 1 JHEF CC[C@@H]1C[C@@H]2[C@@H]([C@@H]3C=C[C@@H]4C=CC(O)=C5C(=O)N[C@@H](CCCNC(=O)C=CC=C[C@H]4[C@H]32)C5=O)[C@@H]1C 2356323373 BIOWYFXUBBMGKM-YTSIWYSRSA-N 476.617 3.791 30 1 JHEF C=C[C@](C)(CC=CC(C)(C)O)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C 2356447535 VMLLPMJDAXPWAA-KKCLFWLVSA-N 453.627 3.823 30 1 JHEF CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5cnc[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356602886 OTISSVUPJCZLPE-BDPSOKNUSA-N 496.652 3.724 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]23O[C@@H]2C[C@H]2[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]23C)C1 2356719237 RQGXOMVMGPVOQK-PFLREQRYSA-N 468.590 3.512 30 1 JHEF O=C(NO)c1c(Cl)cccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 26566829 LGSJACYKGMNZKT-UHFFFAOYSA-N 478.876 3.710 30 1 JHEF CCC#CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82086092 AOMWKEXAVYJJEQ-OAQYLSRUSA-N 493.541 3.990 30 1 JHEF COc1cccc(NC(=O)N2CC(=O)N3[C@@H](CO)[C@H](c4ccc(C#CC5CCCCC5)cc4)[C@@H]3C2)c1 95871479 LYCRQVDXXQFWSC-UNCTUWKVSA-N 487.600 3.830 30 1 JHEF 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)(O)CO)C[C@@H](O)C[C@@H]1O 169362966 JIKNSRWYDSGVIZ-NHLMGBKVSA-N 460.655 3.814 30 1 JHEF C#Cc1cccc(Nc2ncnc3cc(OC4CCOCC4)c(NC(=O)/C=C/CN(C)C)cc23)c1 205797410 WRUAWDJRNXGHMT-RMKNXTFCSA-N 471.561 3.969 30 1 JHEF C=CCNS(=O)(=O)c1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587605375 CGNWYMRBTZYYTG-XUZZJYLKSA-N 451.500 3.734 30 1 JHEF Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN(C)C)c3)c(=O)n12 1772603981 QELDSOIUAJIEGL-INIZCTEOSA-N 473.606 3.739 30 1 JHEF CCN1C(=O)COc2cc(NC(=O)C[C@@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21 1857642222 MJGQNAOLSSWFQE-AWEZNQCLSA-N 454.914 3.950 30 1 JHEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCCC3)cnc2O[C@@H]1CN(C)Cc1cccnc1 95732560 NDPUBMYQFYUKKS-BCQCSXDESA-N 490.648 3.761 30 1 JHEF CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2 95734912 DGMJKRBCRMVRNT-WZOHSFFVSA-N 495.595 3.611 30 1 JHEF CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4cc(F)ccc4F)C[C@@H]23)cc1 95795071 TZMUHRKRDKHYRQ-ARNLJNQMSA-N 467.516 3.565 30 1 JHEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccncc5)CCCCN4[C@H]3CO)cc2)c1 95873797 DPTKBUJKCZTPNA-IUAQSZDVSA-N 466.585 3.614 30 1 JHEF O=C(Nc1ccccc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO 95874239 NGQHBJSCOWDNGO-OZNIXHKMSA-N 466.585 3.938 30 1 JHEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)cc1[N+](=O)[O-] 587877284 CCOXSMFHAJEOIK-UHFFFAOYSA-N 457.111 3.957 30 1 JHEF CCc1cc2c(cc1-c1cnn(C[C@H](O)CO)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653771321 IZKFXBCGNLJIFJ-SFHVURJKSA-N 454.530 3.689 30 1 JHEF COc1ccc(-c2cncc(C#N)c2)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772600840 KIAVKBTVHGDLIZ-UHFFFAOYSA-N 499.508 3.722 30 1 JHEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1C(N)=O 1772618318 ZSSDPALYVSGLCB-HXUWFJFHSA-N 454.408 3.906 30 1 JHEF COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1sc(C)nc1C 1857547116 YSVRRKKYMUNGCQ-FCHUYYIVSA-N 490.629 3.974 30 1 JHEF Cc1cc(C#N)cc(C)c1Oc1nc(=NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)[nH]c2c1CCC2 1857563832 FKOIZIQMOBSDJT-UHFFFAOYSA-N 496.615 3.843 30 1 JHEF CO[C@]12CC[C@@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@H]4CC[C@]3(O)C1=CC(=O)[C@@H](C(C)(C)O)O2 2356429618 BTLNUERHGGHXJF-BDDGCPTFSA-N 465.590 3.931 30 1 JHEF Cc1nc(C=C[C@@H]2C[C@@H]3O[C@@H]3CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 2356529455 HQOMWNCHRWPRQE-CQFFKVDRSA-N 479.639 3.697 30 1 JHEF CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCCC(N)=O 2356858257 SXXGKYHZSMYCJR-SGANQWHYSA-N 474.985 3.850 30 1 JHEF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccc(C#N)c3)n2)cc1 84687105 MFCYHGFONMEMKY-OAQYLSRUSA-N 482.587 3.872 30 1 JHEF COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(/C=C/CCO)c2)cc1 95575018 FHMCMYUUOIHQHV-HWKANZROSA-N 468.941 3.952 30 1 JHEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H]1CO 95877973 YTQKDGXPJIZGCL-UGIARPQZSA-N 477.561 3.927 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC(=O)[C@@]32C)C1 255271238 UEXBVTCXVKSQTD-FZCSLUNZSA-N 468.590 3.560 30 1 JHEF CC(=O)OCC=C(C)[C@H](C[C@@H]1C(C)=C(OC(C)=O)C(=O)[C@@H]2C(C)(C)[C@@H](O)CC[C@]12C)OC(C)=O 2356319633 SFIHBSXWWHQOQQ-KBDYNSQWSA-N 478.582 3.657 30 1 JHEF C#CCN(C)C(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841025 YENQTUIPJPIWJO-XXRFDWDESA-N 481.662 3.652 30 1 JHEF biogenic CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OC[C@H](N)C(=O)O 15815069 ZNJXHPANAYTCNZ-MOPGFXCFSA-N 483.539 3.527 30 1 JHEF C=N[C@@H](CC)C(=O)N[C@H]1/C=C/CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O 103534212 DOJSRSYBMNHTER-CVINJBEMSA-N 486.616 3.566 30 1 JHEF in-vitro CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CC(N)C4)c(F)c2)c1C#Cc1ccc(N)nc1 167469477 BCSLJLLCFAZVMN-UHFFFAOYSA-N 484.579 3.566 30 1 JHEF CCCCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)NCCc2cnc3c(OC)cccc3c21 963057346 NYAJOQGVLLIUBQ-RXFWQSSRSA-N 453.583 3.767 30 1 JHEF CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)NCCC#N)cc1 4041835 NRDWFMVFJDHTCX-UYAOXDASSA-N 459.319 3.776 30 1 JHEF NC(=S)N/N=C1/C(=O)N(CCNc2ccnc3cc(Cl)ccc23)c2ccc(Cl)cc21 43017981 DRICDRFTICKZMA-NLRVBDNBSA-N 459.362 3.538 30 1 JHEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1ccccn1 84596753 WXJFAXYGUMBPPE-FZNHGJLXSA-N 455.620 3.977 30 1 JHEF CCC[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1 98084948 MJEAJLOGMRNZPB-YADHBBJMSA-N 468.619 3.993 30 1 JHEF CN1CCN(C(=O)c2cccc(C3=Nc4ccc(C#Cc5ccccc5)cc4NC(=O)C3)c2)CC1 101155472 RUYQROVMPDWUPI-UHFFFAOYSA-N 462.553 3.937 30 1 JHEF Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)C(=O)c3ccccc3C2=O)c1 169333537 OHOFAGBUYLWURL-UHFFFAOYSA-N 477.498 3.893 30 1 JHEF CC1(C)[C@@H]2C[C@@H]1C[C@H]1OB([C@H](CCCNC(=N)N)NC(=O)c3ccc(-c4ccccc4)o3)O[C@@]21C 170115968 HPDQISLSNJJTKU-NWFLOOKGSA-N 478.402 3.576 30 1 JHEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)CCC(N2CC(F)C2)CC1 221012215 XGPGNLBIUUNYJN-UHFFFAOYSA-N 464.467 3.950 30 1 JHEF COC/C(CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1)=N/O 222885557 YIDCCLXYFLNYHA-OGLMXYFKSA-N 462.510 3.662 30 1 JHEF COCCn1cc([C@]2(c3cc(F)ccc3O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(C#N)c1=O 587507223 UZLKKEHDYGLWIR-NDEPHWFRSA-N 488.515 3.999 30 1 JHEF CC#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(=NCc3ccccc3)[nH]1)COCC2 1857588369 NBOTXRNZGDLCSR-UHFFFAOYSA-N 465.557 3.589 30 1 JHEF COCCNc1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O 1857599035 BEQYRUOOCAHDEO-UHFFFAOYSA-N 496.383 3.665 30 1 JHEF CC[C@H](N=c1nc(-c2cncc(C(F)(F)F)n2)[nH]c(=N[C@@H](CC)C(F)(F)F)[nH]1)C(F)(F)F 1857650223 PVRJPVONIMLLSK-IUCAKERBSA-N 477.335 3.697 30 1 JHEF C=C(CC[C@H](C)[C@H]1[C@H](O)C[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 2356671551 COJYRLQOXXSICN-ZGXHANCGSA-N 464.687 3.662 30 1 JHEF CC1(C)C[C@H](C=O)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@H]5C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2[C@H]1O 2356713537 LZMWAZMLDXKSQT-OPTUUHDESA-N 474.682 3.728 30 1 JHEF N#Cc1ccc(C(=O)c2cc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc(CCC(=O)O)c2)cc1 835558 YSEXSOCROGSVFD-UHFFFAOYSA-N 496.972 3.981 30 1 JHEF C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 10450240 NSHZIAZLLPSYOQ-AWEZNQCLSA-N 483.974 3.772 30 1 JHEF CN(C)CCCNc1nc(/N=C(\N)Nc2ccc(Cl)cc2)nc(C(Cl)(Cl)Cl)n1 29569054 HFRDYQJTBPNVIF-UHFFFAOYSA-N 466.204 3.774 30 1 JHEF Cc1c(N2CCC3=C(C2)/C(=N/O)[C@@H](C)CS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 49778020 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C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 256503048 JUHSHQMSDLSJCS-NHHGKITBSA-N 460.655 3.790 30 1 JHEF endogenous,in-man O=C(O)C[C@H]1S/C(=N\N=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O 1857552936 WEDQNQIJVVTEFU-OHPHBHMDSA-N 474.882 3.845 30 1 JHEF COC(=O)[C@H](NC(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)c1ccccc1 45300518 AOTXOPOOGNVUMJ-JSXMWASKSA-N 473.566 3.703 30 1 JHEF CC1=C[C@@H]2C[C@H](C)CC[C@H]2[C@](C)(C(=O)C2=C(O)CNC2=O)[C@H]1C[C@H](C)O[C@@H]1CC[C@@H](N)[C@H](C)O1 238749126 BYAQJXHMNLIQTL-BDHGIBPASA-N 474.642 3.780 30 1 JHEF CC1=C2C[C@@]3(N[C@@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)C(=O)C=C2Oc2cc(O)c(O)cc21 962720404 TXXPBIQTWYEIJH-MWTRTKDXSA-N 491.393 3.773 30 1 JHEF COc1ccc(/C=C2\Oc3c(C)c(O)c4c(c3C2=O)OC2=CC(O)=C(C(C)=O)C(=O)[C@@]24C)cc1 1857767832 CQRREURAKBLSDR-IXTHLRQQSA-N 460.438 3.843 30 1 JHEF CCCCCCCC(=O)C1=C2C3=COC(C4=C(C)C[C@@H](O)CC4=O)=CC3=CC(=O)[C@]2(C)OC1=O 2356324357 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CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCNC(=N)N)NC(=O)c3ccc(-c4ccccc4)cc3)O[C@@H]1C2 170115849 AEAKGPDMUCEEJW-NWWUHRASSA-N 488.441 3.983 30 1 JHEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 2356641187 HQERXKITKAPPQZ-PVWLPYKKSA-N 484.637 3.912 30 1 JHEF C[C@H](NS(=O)(=O)c1ccccc1)/C(O)=N/C1=NN=C(c2ccc(C(F)(F)F)cc2)CS1 13864136 MYFWCGILTGDUAM-LBPRGKRZSA-N 470.498 3.836 30 1 JHEF CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1)[C@@H]1C(=O)O[C@@H]2CCCC[C@@H]2C1=O 38910516 AOCXGHXWILGDHZ-KEZQHZCBSA-N 467.547 3.549 30 1 JHEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1F)O2 95715411 SAQIUTYYPRYNLA-UMEGOILYSA-N 467.585 3.580 30 1 JHEF NC(=O)C1CCN(C2=C(Cl)[C@@]3(c4ccccc4C2=O)c2c(F)cccc2C[C@@H]2CCCN23)CC1 963111882 RSJWIMZDNXQRQV-XRHLQHRESA-N 479.983 3.934 30 1 JHEF Fc1cc(F)cc(N=c2[nH]c(-n3ccc(C(F)(F)F)n3)nc(=N[C@H]3CCC(F)(F)C3)[nH]2)c1 1857655615 UFZDFINJOJHYMD-NSHDSACASA-N 461.345 3.541 30 1 JHEF C[C@H]([C@@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C(=O)CC[C@@H](O)[C@@H]1C[C@H]3O 2356489618 DGMHVWLIESGCSH-TWCKAHLDSA-N 474.638 3.655 30 1 JHEF CC(=O)OCC1=CC(=O)[C@]2([C@@H](C=C(C)C=CC=C(C)CCC=C(C)C)OC(C)=O)O[C@@H]2C1=O 2356554489 PJRVHWMZLRRRMF-LGPLSSKUSA-N 456.535 3.892 30 1 JHEF CC(=CC[C@@]12O[C@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O)CCC1=CCNC(N)=C1 2356823196 GJQYCGZOPJRPSB-SVBPBHIXSA-N 462.546 3.506 30 1 JHEF CC(C)CN1C(=O)[C@]2(CC(=O)N(C)[C@@H]2c2ccccc2)c2cc(-n3cc(CCCC#N)nn3)ccc21 201481536 ZKYMMBKKCZVERN-IXCJQBJRSA-N 482.588 3.957 30 3 JHEF N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NC(=O)Cc3cncn3C2)C1=O 13473915 RBZQXEMPWMGPEK-QHCPKHFHSA-N 463.497 3.526 30 1 JHEF Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 13587725 XKFUMWBMSCFOSW-ZEQRLZLVSA-N 476.577 3.913 30 1 JHEF Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1C(F)(F)F)CC2 38360301 XPFMBALMCILRQA-UHFFFAOYSA-N 453.428 3.690 30 1 JHEF CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21 73257530 VXTXSTJYACXQSO-FQEVSTJZSA-N 467.577 3.560 30 1 JHEF CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O 95594439 HTRDLTQRNPEVJH-UHFFFAOYSA-N 450.499 3.644 30 1 JHEF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1 95873193 KPDWREOAMOYEAX-FCEKVYKBSA-N 496.648 3.981 30 1 JHEF CCOC(=O)N1CCN(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 587886260 NDPCBXOBGGYYMR-UHFFFAOYSA-N 474.388 3.982 30 1 JHEF CCOC(=O)C1=C(N)Oc2ccc(C#Cc3cc(Cl)ccc3OC)cc2[C@@H]1[C@@H](C#N)C(=O)OCC 587909547 YZFKPTXXAZKQEA-DENIHFKCSA-N 494.931 3.661 30 1 JHEF C=C1C(=O)[C@@]23[C@H]4CC[C@@H]1[C@H]2O[C@H](c1ccc(Cl)cc1)O[C@@]31OC[C@]42[C@@H](O)CCC(C)(C)[C@H]2[C@@H]1O 1772657700 AYFWLPGJSGTYDX-TTWWCYPTSA-N 486.992 3.790 30 1 JHEF C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)C[C@@H](C)C=C[C@@H](O)[C@]23C(=O)N[C@@H](Cc2cccc(O)c2)[C@H]3[C@H]1C 2356874596 YXIVMDRKVLWTLF-FNMFHQIESA-N 451.607 3.758 30 1 JHEF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccccc1O 29127403 PIAHQZUTUPZZHI-RJCFZKRGSA-N 481.508 3.926 30 1 JHEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1cccc(F)c1)O2 95733384 QSIOMQGNLKPVMQ-AXHZCLLHSA-N 496.583 3.756 30 1 JHEF CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)C(=O)CCCC[C@@H](S)CCS 169719614 CDJJEPOJHUSSDA-QGZVFWFLSA-N 470.682 3.749 30 1 JHEF Cc1cc(C)nc(NC(=S)N2CCN([S@@+](=O)(O)c3cccc(C(F)(F)F)c3)CC2)c1 473248212 LWAFLTOXVXRXQH-UHFFFAOYSA-P 459.539 3.978 30 1 JHEF C=C1C(=O)[C@@]23[C@H]4CC[C@@H]1[C@H]2OC(C)(C)O[C@@]31OC[C@]42C3=C(CC[C@H](OCC)O3)CC(C)(C)[C@H]2[C@@H]1O 1772633637 JGSAFEYPCQJQIY-LBAGPQPOSA-N 486.605 3.850 30 1 JHEF N#Cc1ccc(CNC(=O)CCOCCN2CCN(c3ncccc3-c3ccc(F)cc3)CC2)cc1 1772651942 DZHFAWUKQABZMD-UHFFFAOYSA-N 487.579 3.604 30 1 JHEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)OC(C)(C)[C@@H](C(=O)OC)[C@@]21C 2356412336 NYBDLPGTJFEWKU-ILXXGQLCSA-N 472.534 3.899 30 1 JHEF Cc1nc(C=C[C@@H]2C[C@@H]3O[C@@H]3CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1 2356529457 HQOMWNCHRWPRQE-JHEZMOMVSA-N 479.639 3.697 30 1 JHEF CC1(C)C[C@H](C=O)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@H]5C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1O 2356713538 LZMWAZMLDXKSQT-UBHUZBNISA-N 474.682 3.728 30 1 JHEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CSC)nc3[C@H](C)[C@H]2[C@H]1O 2356721697 MFRFSPBNEUBNAC-WXNMJJRVSA-N 465.685 3.778 30 1 JHEF CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3cccc(OC)c3OC)nn2)O1 40935304 JDPMYIKOHJTJDR-YXPKMTABSA-N 498.624 3.729 30 1 JHEF CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@H]2C1=O 104755262 IZXJDWLNVCIZQW-JBFLIRJUSA-N 475.609 3.753 30 1 JHEF C[C@H](CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O 257408255 DPRVTGUHOBXEIW-ZYNZKFHASA-N 462.627 3.718 30 1 JHEF endogenous,in-man CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/C(=O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O 299855222 ARZLNCVUULQBQG-HBEZZINHSA-N 477.601 3.844 30 1 JHEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1C 103659976 JTAOPEGKOSXTIX-QQYUXEJHSA-N 464.562 3.538 30 3 JHEF C[C@H](NS(=O)(=O)c1ccccc1)/C(O)=N/C1=NN=C(C23CC4CC(CC(C4)C2)C3)CS1 13864139 MBSMJAHZPVXQCK-HIGJEIRPSA-N 460.625 3.985 30 1 JHEF CN/C(=N\S(=O)(=O)N1CCCCC1)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1 34637248 NOVHFEZWIDENIS-NRFANRHFSA-N 460.003 3.996 30 1 JHEF COc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)O)cc2cc(C#N)ccc21 71316362 WYADDRJAVCBMLP-UHFFFAOYSA-N 461.440 3.969 30 1 JHEF CC(C)c1c(Cc2ccccc2)[nH]c(=O)n(CCCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1=O 102905749 NCMCQFOCFJACPY-KQWNVCNZSA-N 476.529 3.593 30 1 JHEF CCCCCCCCO[C@H]1O[C@@H]2COC(=O)CCC=CCCC(=O)O[C@H]2[C@H](OC)[C@H]1OC 299812022 KWGMPQKPVIXYOF-MWFZDGHISA-N 456.576 3.704 30 1 JHEF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1c(B2OC(C)(C)C(C)(C)O2)cnn1[C@H]1CCCCO1 963630166 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CCCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccc5c(c4)OCO5)CCCCN3[C@H]2CO)cc1 95874244 CDCAMWRNNFCEOH-ONBPZOJHSA-N 460.574 3.632 30 1 JHEF C=C(C(C)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](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118937059 CYPKCRFYMBXYBU-QGCGSYGISA-N 462.671 3.726 30 1 JHEF endogenous,in-man CC(C)(C)OC(=O)N[C@H](C(=O)C(=C=N)c1ccc([N+](=O)[O-])cc1)C(=O)[C@H](N)CC1CCCCC1 169728492 YSXFXRXXBPZISC-WOJBJXKFSA-N 472.542 3.556 30 1 JHEF C/C(N[C@H](CO)C(C)C)=C1/C(=O)CC(C)(C)C[C@]12N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962729222 HCYIALZDLLSFII-RJWHKWALSA-N 466.544 3.797 30 1 JHEF CCOC(=O)[C@]1([C@H](C#N)c2ccccc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962929278 SWZKVULAVZVCCS-DXBVXKBHSA-N 472.497 3.849 30 1 JHEF N#CC[C@@]1(c2cc(Cl)cc(I)c2)NCCc2c(C(=O)O)cccc21 963119207 CXKVFZJMMSLBKU-SFHVURJKSA-N 452.679 3.946 30 1 JHEF CCOC(=O)[C@@H](C#N)[C@@H](c1cc2ccc(CC)cc2n2nnnc12)P(=O)(OCC)OCC 1857571189 OJBFWRFEIQOPKR-PKOBYXMFSA-N 459.443 3.850 30 1 JHEF CCC=CCC=CC[C@]1(O)C=C(Cl)C(=O)[C@@H]1C[C@@H](OC(C)=O)[C@@H](CCCC(=O)OC)OC(C)=O 2356413151 OUCCQDGSWWWATF-XSARVHFWSA-N 499.000 3.939 30 1 JHEF Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(C#CCCC(=O)O)ccc43)cnc2n1 13646386 NCUGIIAZGZOENL-UHFFFAOYSA-N 463.501 3.623 30 1 JHEF CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCCCC1)O2 95702809 QZIRCOCMHKLSKK-CZSZKKDXSA-N 483.653 3.738 30 1 JHEF N#C[C@]1(c2ccccc2)CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1 101441599 NOTIHPOJUXGFAD-RZFKFIIISA-N 484.522 3.640 30 1 JHEF CC[C@@H](C)C[C@@H](C)C[C@@](O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C=C([C@@H](C)CO)C(=O)C=C12 103267997 BGVIFZCMSUQDTG-UJFFWAEZSA-N 450.616 3.584 30 1 JHEF C=C(CCC[C@@H](C)OC(C)=O)[C@@H]1C(=O)O[C@@H](C/C=C(\C)COC(C)=O)C2=CO[C@H](OC(C)=O)C[C@H]21 146756826 MHJDVIISCVSRNK-HMKBIXECSA-N 492.565 3.915 30 1 JHEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)C1=O 587043138 PCJPFOYKGDANQT-KRWDZBQOSA-N 476.967 3.810 30 1 JHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(-c2nnc(CCC(=O)O)o2)c1 587878608 MIOJGHLRRWYALF-UHFFFAOYSA-N 488.327 3.780 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Oc2ccc(C(=O)O)cc2)nc1 587887635 WHTGZOCQGCQJFT-UHFFFAOYSA-N 456.285 3.984 30 1 JHEF COCCCn1cc([C@]2(c3cc(F)ccc3O)NCCc3c(OC)ccc(Cl)c32)cc(C#N)c1=O 963271546 VNVQSUZHIUSJBR-AREMUKBSSA-N 497.954 3.701 30 1 JHEF C=CC(C)(C)c1[nH]c2cc3c(cc2c1/C=C1\NC(=O)[C@H](C)NC1=O)C[C@H](C(C)(C)O)OC3(C)C 28972528 QFJACXSXSZHCNW-HUHPWQTHSA-N 465.594 3.554 30 1 JHEF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cnccn2)cc1C#N 95585189 XMNVLKLBMFVXOV-UHFFFAOYSA-N 466.910 3.995 30 1 JHEF Cc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1 95590159 CZCBVFVSSWZKPW-UHFFFAOYSA-N 478.600 3.746 30 1 JHEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1 95708326 QOHXCAZNWVJZCJ-CUVVAGTFSA-N 498.583 3.613 30 1 JHEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2ncc(C#CCC3CCCC3)cc2C1=O 95771853 ZVGWUJSZCUUVST-VHSZZVNMSA-N 490.648 3.761 30 1 JHEF CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCN=C(N)N)NC(=O)c4ccc(-c5ccccc5)cc4)O[C@@]3(C)[C@@H]1C2 195149785 AEAKGPDMUCEEJW-BLFCVCRWSA-N 488.441 3.773 30 1 JHEF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2)o1 586923706 RRUJSIMASOGKOT-UHFFFAOYSA-N 472.324 3.783 30 1 JHEF CSCC[C@@H](NC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O 587897104 RRTMHGCWPYZNCC-HXUWFJFHSA-N 493.412 3.640 30 1 JHEF CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4C5=CC(=O)[C@@H]6[C@@H](C)OC(=O)[C@]56CC[C@@H]43)C2)O[C@H](C)[C@H]1O 1857534609 GJDPEKDRWHGCCN-CFYFKYHRSA-N 488.621 3.566 30 1 JHEF CC=C(C)C(=O)OC[C@]12CC[C@H](C(C)(C)O)[C@H](OC(=O)C(C)=CC)[C@@H]3O[C@@]3(C)CC[C@@H]1O2 2356471630 TUVAKELLEXKYKM-WXIZQPGUSA-N 450.572 3.630 30 1 JHEF Cc1nnc2n1-c1ccc(C#CCN3C(=O)COc4ccccc43)cc1C(c1ccccc1F)=NC2 596344 RXZCBHFVZPGSRR-UHFFFAOYSA-N 477.499 3.843 30 1 JHEF N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)NC4CCCCC4)C[C@H]2C3)c1 28649841 CEJXTXWESVRIDW-YEEIMHOPSA-N 450.627 3.779 30 1 JHEF CN(C)c1cccc2c(S(=O)(=O)N/N=C/c3ccc(I)cc3)cccc12 29043218 JPYHYNVEGYDKRW-FYJGNVAPSA-N 479.343 3.823 30 1 JHEF N#Cc1cccnc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)(c3ccccc3)C2=O)CC1 29248427 SITHJHTXKROCJG-UHFFFAOYSA-N 493.611 3.601 30 1 JHEF CC(C)[C@H](O)c1cc(C(=O)Nc2cccc(C#Cc3cc(C(N)=O)c(NC(N)=O)s3)c2)cs1 72119868 ACNXLSPUADMRQH-IBGZPJMESA-N 482.587 3.741 30 1 JHEF CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCC#N 82213474 AYVBFWZDVRXISW-IFMALSPDSA-N 480.634 3.931 30 1 JHEF COc1cc2ncnc(N3CCN(/C(=N\Cc4ccc(Cl)cc4)C(C#N)C#N)CC3)c2cc1OC 169717524 KKUVAFACZWCUHS-OLFWJLLRSA-N 489.967 3.684 30 1 JHEF CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)[C@@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O 503909790 KCSUIIYAATZNQV-UHCVVMIDSA-N 474.550 3.618 30 1 JHEF biogenic Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(C)cc(Br)c3[nH]2)cc1 586957425 ABCXFULAJBIAPX-UHFFFAOYSA-N 483.384 3.881 30 1 JHEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Cl)nc(Cl)c3[nH]2)cc1 586959555 RFWYAJOOLLWJJE-UHFFFAOYSA-N 460.339 3.512 30 1 JHEF CCCCCCCCCCCCCCn1nnc(-c2nnc(S)n2N)c1-c1nnc(S)n1N 1857586603 GEKIDIIEYUURRX-UHFFFAOYSA-N 493.711 3.501 30 1 JHEF CC(=O)O[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)C=CCC(C)C)[C@]3(C)C[C@@H]3O[C@]23[C@]2(CO)CC[C@@H](O)C[C@]12O 2356312564 GISOBMJDNMYZPS-SWQWYSFSSA-N 488.665 3.925 30 1 JHEF CCC=CCC=CC[C@]1(O)C=C(Cl)C(=O)[C@@H]1C[C@H](OC(C)=O)[C@@H](CCCC(=O)OC)OC(C)=O 2356413149 OUCCQDGSWWWATF-RBODFLQRSA-N 499.000 3.939 30 1 JHEF O=C1CSc2ccc(S(=O)(=O)N3CCCCCC3)cc2N1C/C(O)=N/C1CCCC1 20687665 VIJYKNMYSLWYHG-UHFFFAOYSA-N 451.614 3.589 30 1 JHEF C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(CO)=C/[C@@H]3[C@H](CC[C@@]4(C)O[C@H]4[C@H]2[C@H]1O)C3(C)C 653717582 ZLHWPIKKGZWBKR-CZSSQLKNSA-N 480.601 3.710 30 1 JHEF N#C[C@@H]1COC[C@@]12c1cccnc1CCN2C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963583121 RAWLLOCDWIHUPQ-KOSHJBKYSA-N 480.446 3.723 30 1 JHEF COC1=C(OC)[C@@]2(C=C(C)C1=O)c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963903609 BQVWPBUSLYOPGW-CRICUBBOSA-N 457.523 3.860 30 1 JHEF C=C(C)[C@H](C[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@@H]2C(=C)[C@@H](O)CC=C(C)CC[C@@H]12)OC(C)=O 2356610462 LPJHIUFOAPXTGH-FBNBMHSNSA-N 476.566 3.899 30 1 JHEF CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)C2=CC[C@H](C3=CCNC3=O)[C@@]21C 2356648821 QJFDATLJUPEHJF-YHTIBQIHSA-N 467.606 3.505 30 1 JHEF CCCCCCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C 64560107 XILDJPMPJLBTEC-KRWDZBQOSA-N 458.578 3.546 30 1 JHEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@H]2C[C@@H]4OC(=O)O[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O 101175424 RCHVVGVZBCTNQU-HSDQCAACSA-N 488.577 3.967 30 1 JHEF COc1cc(OC)cc(N(CC#Cc2cncn2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219344963 WXCQNRFWIHJMLJ-UHFFFAOYSA-N 479.544 3.971 30 1 JHEF C/C=C(/C)C(=O)C1=C2C3=CN(CCO)C(/C=C\[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O 238786766 ZWHHMQBLGKFXFB-FJZKLICASA-N 457.954 3.887 30 1 JHEF CC1(C)OB(c2cc(F)ccc2[C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)OC1(C)C 962676082 XOYKGLZQGJMJMC-CUNXSJBXSA-N 476.357 3.861 30 1 JHEF CCCN1C2=N[C@@H]3C=CC=CN3C(=O)C2=C[C@H](C(=O)OCC)/C1=N/C(=O)[C@@H](CC)c1ccccc1 95798586 DKISVAASQRGQIX-RIFCRVABSA-N 474.561 3.587 30 1 JHEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccc4c(c3)NC(=O)CO4)CC1)CC2 100836878 GPTQQMCUGXMPIE-DQMBHMMVSA-N 472.589 3.669 30 1 JHEF CCOc1cccc2c1S(=O)(=O)N/C2=C1\C(=O)[C@H](C(C)(C)C)N(Cc2cccc(Cl)c2)C1=O 141541517 KBPZNPYHOMWVQG-ZSVKVYQISA-N 488.993 3.768 30 1 JHEF CO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)[C@H]3CC(C)=C(CO)C(=O)O3)[C@@H]1C[C@H]2O 238738173 YJASYLABHPCLOL-NWVPYMHCSA-N 486.649 3.991 30 1 JHEF C=C1C[C@]2(O)O[C@@H]([C@H]3[C@H](C(C)C)CC[C@](C)(OC(=O)CCC)[C@H]32)[C@@](C)(O)CC[C@H]1OC(C)=O 238745118 MOLHYXXXUDUQTC-WFHOJDIXSA-N 466.615 3.897 30 1 JHEF COC(=O)c1cccc(Cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)c1 587885999 YNVHFTSBBKHNAD-UHFFFAOYSA-N 456.329 3.735 30 1 JHEF Nc1ccc([S@@](=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)nc1 587896519 KYXIZWOBMKJOPR-PMERELPUSA-N 458.370 3.848 30 1 JHEF 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493.523 3.755 30 1 JHEF C[C@H](CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O 257408253 DPRVTGUHOBXEIW-TWJRYMFNSA-N 462.627 3.718 30 1 JHEF endogenous,in-man C[N@@+]1(CC(=O)Nc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 261071647 AFEXNFIIGBMTBH-NLGDKJDOSA-O 455.582 3.813 30 1 JHEF Nc1c(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587878079 ZCDIINAZHBHIEA-UHFFFAOYSA-N 456.123 3.747 30 1 JHEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1([C@@H](F)C(=O)C(F)(F)F)C(F)(F)F 963148339 PUZXMAJWYBWKNX-RDOZXCAGSA-N 480.358 3.617 30 1 JHEF N#Cc1ccncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cnc1N1CC[C@@H](O)C1 1772579601 KGJDMHJBIITZKU-QGZVFWFLSA-N 469.423 3.737 30 1 JHEF C=C1[C@H]([C@@H]2C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)C[C@]12O 2356450547 ZLNOGXIGLHZEFW-WZPQDWFISA-N 472.534 3.658 30 1 JHEF CC(C)CC[C@H](O)[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 2356796410 NEUUYQZSUWGVMA-RKSQFIQKSA-N 450.660 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RBRDRXOKFCEFBW-QCFNEHIWSA-N 487.306 3.503 30 1 JHEF CCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1 169329929 DWFZIKWYAHLKNZ-LEAFIULHSA-N 490.604 3.683 30 1 JHEF COC(=O)C(=NNc1ccccc1OC)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587744924 DJBRYOWZZFQBJP-GTJPDFRWSA-N 464.335 3.987 30 1 JHEF N#Cc1cccnc1N1CCN(C(=O)c2cccc([C@@H](F)c3nnc(O)c4ccccc34)c2)CC1 653780381 KJGAIRRDFWMHPH-JOCHJYFZSA-N 468.492 3.623 30 1 JHEF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1Nc1cccc(O)c1 1772648020 XVHQMYAHDLBHHX-OAQYLSRUSA-N 474.496 3.580 30 1 JHEF COc1c(C)c([C@](C)(O)[C@H](OC(C)=O)C(C)=CC(C)=C[C@]2(C)O[C@H](C)[C@]3(C)O[C@H]23)oc(=O)c1C 2356482939 BWFBYMWNGMAUMC-JTORJZGBSA-N 476.566 3.632 30 1 JHEF COc1ccc(S(=O)(=O)N(Cc2sc3scc(C)c3c2C)[C@H](C)C(=O)NO)cc1 13440808 NFRVWANPGCGVPV-CYBMUJFWSA-N 454.595 3.673 30 1 JHEF N#Cc1cnc2c(OC[C@H](O)CO)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1 14977381 HUANMHJBGDCOPW-QGZVFWFLSA-N 482.903 3.710 30 1 JHEF NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1 29040184 VRZWEBFEDNJNOF-UHFFFAOYSA-N 469.520 3.942 30 1 JHEF CCCCCCCCCCC[C@@H]1N=C(N)N[C@]2(CCCO2)[C@@H]1C(=O)OCCCCCNC(=N)N 44404311 IYTLITMPOLVVNA-WATLYSKOSA-N 480.698 3.513 30 1 JHEF biogenic COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@H]2c1ccc2c(c1)OCO2 82230961 BQFRVCHBFOZYTQ-PXNUNSLBSA-N 485.533 3.837 30 1 JHEF O=C(O)C[C@@H]1S/C(=N\N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)NC1=O 169350763 PKNMIEFEQOXGNU-CMBCABCVSA-N 498.362 3.698 30 1 JHEF COC(=O)c1ccccc1N=C1C=C(NS(=O)(=O)c2cccs2)c2ccccc2C1=O 299872439 RYRJMJWTFAZUTK-UHFFFAOYSA-N 452.513 3.823 30 1 JHEF aggregator C=CCNS(=O)(=O)c1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587840876 NOPNEDUAUFIFME-XCLFUZPHSA-N 453.377 3.850 30 1 JHEF CCOC(=O)C[C@H](O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC 587882753 LRHNMULFNFJPJP-FQEVSTJZSA-N 464.345 3.699 30 1 JHEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 15449168 AZGNIKZHFDJEPU-RBVCUZFISA-N 498.572 3.772 30 3 JHEF in-vitro COc1cc(-c2ccc3ncc(-c4cccc(/C(O)=N/CCN(C)C)c4)n3n2)cc(OC)c1OC 82083317 FWOKVULDVQQOET-UHFFFAOYSA-N 475.549 3.955 30 3 JHEF CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2 95734716 DGMJKRBCRMVRNT-FHAGJXEFSA-N 495.595 3.611 30 1 JHEF CC(C)=CCc1c(O)cc2c(c1O)C(=O)C1=C[C@H]3C(=O)[C@@]4(CC=C(C)C)OC[C@H]([C@H]3CN(C)C)[C@]14O2 103094085 VLFQIMUJQRGJCM-DBVQAGJWSA-N 493.600 3.979 30 1 JHEF N#Cc1c(Cl)c(Br)cc(Br)c1-n1c(O)cc(CC(=O)O)c1O 587934896 JZWYXUYYIXJVQR-UHFFFAOYSA-N 450.470 3.566 30 1 JHEF CCc1ncnc(-c2ccc(C(=O)N3CCN4CCCC[C@H]4C3)c(F)c2)c1C#Cc1ccc(N)nc1C 148598297 LYSNNTWSYQSRTD-QFIPXVFZSA-N 498.606 3.841 30 1 JHEF COc1cc(OC)cc(N(CC#CC(C)(C)O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219363987 MXHREEFYRGHUCY-UHFFFAOYSA-N 457.534 3.960 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(I)c2nccn2c1 587895461 QVUHCZXCDRDHNG-UHFFFAOYSA-N 484.124 3.956 30 1 JHEF CCCCCCCCN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)c1nc(O)ncc1F 1857638820 BFOTXMVATOBBAU-QHCPKHFHSA-N 478.519 3.946 30 1 JHEF CC(=O)O[C@@H]1[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]2(C)[C@@H]1O 2356772879 LIPYRTWXVWPLLB-PEBRYBQNSA-N 498.572 3.532 30 1 JHEF Cc1ccc(C#Cc2ccc([S@](=O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1 34801830 FAMUHUCWJMEIBQ-YUYWZBKDSA-N 471.534 3.642 30 1 JHEF CC(=O)N1CCN(C(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2ccc(C#N)cc2)CC1 82158737 GJDYOPBJKFYNIB-UHFFFAOYSA-N 474.952 3.585 30 1 JHEF N#CCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 82192255 STSRLCNSNAFFDR-ISKFKSNPSA-N 470.529 3.704 30 1 JHEF Cc1c(/C=N/N2CCN(C)CC2)c2ccccc2n1S(=O)(=O)c1cccc2c(N(C)C)cccc12 96921220 BRPWAIQKMQPQID-TURZUDJPSA-N 489.645 3.987 30 1 JHEF COC(=O)C[C@@H]1C(C)(C)C(=O)C=C2O[C@]3(C)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@]3(O)[C@]21C 2356340998 CSJFWPRZNAQWMC-NCODUHFASA-N 484.545 3.802 30 1 JHEF C=C1CC[C@@H]2O[C@]2(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 2356485820 UMIRGLJWMHDDQZ-DKYIUWICSA-N 462.539 3.751 30 1 JHEF C=CC(C)(C)[C@]12C[C@@H]3C(=O)NC(=Cc4cn(C(C)(C)C(C)=O)cn4)C(=O)N3[C@]1(C)Nc1ccccc12 2356790844 GCCQAPNDZGTQSV-KKVCJECGSA-N 487.604 3.571 30 1 JHEF Cc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1F)=N[C@@H]2O 13821096 SXCZMULKFKAKIS-GDLZYMKVSA-N 491.526 3.888 30 1 JHEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(S(=O)(=O)C(F)(F)C(F)F)cc1F 31500216 GVZJREJDEFGRQX-UHFFFAOYSA-N 458.311 3.697 30 1 JHEF COc1ccc(CC(=O)N[C@H](N/C(=N/C#N)Nc2ccc(F)c(F)c2)C(C)(C)C)cc1OC 40834417 AMOWZZLRWWFKJM-OAQYLSRUSA-N 459.497 3.552 30 1 JHEF COc1cccc(OC)c1CNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccco2)n1 82142272 AZHKTUQRBZXIDQ-UHFFFAOYSA-N 460.494 3.635 30 1 JHEF CCc1ncnc(-c2ccc(C(=O)N3CC[C@]4(CCN(C)C4)C3)c(C)c2)c1C#Cc1ccc(N)nc1 167397203 XLBIOUYBELFEDJ-LJAQVGFWSA-N 480.616 3.559 30 1 JHEF CNc1nc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1C#N 587892171 ARDMJJUMUBACJH-UHFFFAOYSA-N 455.267 4.339 30 1 JHEF COc1ccccc1CN1CCN(c2ccc(C#N)cc2NC(=O)c2cccnc2OC)CC1 1857592565 FCHNHBDROJNRKM-UHFFFAOYSA-N 457.534 3.545 30 1 JHEF CC(=O)OCC1=C[C@H]([C@]23O[C@]2(C)[C@@H]2O[C@@H]2[C@@H]2C(C)(C)CCC[C@]23C)O[C@H]2C=C(C)C(=O)C[C@H]12 2356794862 IDLXABYOYHMFDH-POPCEXIPSA-N 456.579 3.920 30 1 JHEF CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1ccc(C)o1 104014190 RUVUPAMZXMAHTG-AYWGPLOBSA-N 462.550 3.846 30 3 JHEF C=CCn1c(SCc2ccc(C)cc2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O 3052218 QTSNDUAALDXCEN-UHFFFAOYSA-N 476.602 3.521 30 1 JHEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(/C(O)=N/S(=O)(=O)c2ccc(F)cc2)no1)NO 28701896 NYCSKDJIESBLAN-OAHLLOKOSA-N 482.534 3.632 30 1 JHEF COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)C[C@@H]1C 40937368 IIFLVTBCMTUANQ-BTYIYWSLSA-N 461.534 3.577 30 1 JHEF C#CCN(Cc1cc2c(=O)n(C)c(C)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1 72107192 ZYNMBYKLXSYMRF-UHFFFAOYSA-N 485.975 3.860 30 1 JHEF in-vivo Cn1nccc1-c1c(F)cccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N 95585559 DXBMWUCYOPVHIT-UHFFFAOYSA-N 456.484 3.542 30 1 JHEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1n[nH]c(N[C@H]2CCOC2)n1 98185472 HSQRHKQSGHUXDL-QFIPXVFZSA-N 456.550 3.872 30 1 JHEF C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN(C)C)cc23)c1 118337223 XOLQJGVNGIZVGW-ZGBFETHSSA-N 457.534 3.579 30 1 JHEF COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCOC(N)=N2)c2cc(C#CC(C)(C)C)ncc2O3)cn1 205142653 LOXURQQPSULHKG-MHZLTWQESA-N 498.543 3.614 30 1 JHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccc(C(=O)O)cc2[N+](=O)[O-])N1 587747729 PWIGSCUEMIPJMQ-QKYSMQOASA-N 451.248 3.753 30 1 JHEF Cn1c(S)nnc1COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587895929 IKLNFBXCCKZGIY-UHFFFAOYSA-N 461.374 3.700 30 1 JHEF CC(C)c1nn(C)c2c1[C@H](c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c1)NCC2 962915056 FRNCNEVUQCPDIG-DEOSSOPVSA-N 464.614 3.707 30 1 JHEF Fc1cc(F)cc(N=c2[nH]c(-n3ccc(C(F)(F)F)n3)nc(=N[C@@H]3CCC(F)(F)C3)[nH]2)c1 1857655614 UFZDFINJOJHYMD-LLVKDONJSA-N 461.345 3.541 30 1 JHEF CC[C@H](C)C(=O)O[C@@H]1C[C@]2(C)C(=O)CC[C@@H]2C2=C1[C@]1(C)c3c(coc3C2=O)C(=O)O[C@@H]1COC 2356324306 IPWJGDQOLJFIOA-UVSYMSKTSA-N 470.518 3.563 30 1 JHEF C=CCN(Cc1ccc(C(=O)OC(C)C)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 43070558 BOQKBKUSRCKRCV-RUZDIDTESA-N 470.520 3.698 30 1 JHEF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]3c3ccccc3OCC#N)cc2)no1 169696455 OCGCVKJTAJIQDJ-XZOQPEGZSA-N 472.501 3.836 30 1 JHEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Br)c(F)cc3[nH]2)cc1 586960453 XFERZSNQBIEHLA-UHFFFAOYSA-N 487.347 3.712 30 1 JHEF CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(c4ccc(C(N)=O)cc4)CC3)[C@@H]2CC1 1857617487 NBRSNEMCUHBACY-SJFDGGJZSA-N 452.595 3.801 30 1 JHEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)[C@H]3O[C@@H]3[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@]3(O)c3ccoc3)[C@]12C 2356422158 HEXOJOUVBWMVKD-KPHIVPGTSA-N 482.573 3.733 30 1 JHEF COc1ccc([C@@H]2Oc3c(C[C@@H]4OC4(C)C)c4c(c(O)c3C(=O)[C@@H]2O)C=CC(C)(C)O4)cc1 2356640041 MLIYCYTVVKNUBP-HSQYWUDLSA-N 452.503 3.982 30 1 JHEF C=C(C)c1cc2c(=O)c3c(O)cc4c(c3oc2c2c1[C@@](O)(C(=O)OC)CC2=O)C=CC(C)(C)O4 13373211 ZYXATNOZMULVQS-AREMUKBSSA-N 462.454 3.816 30 1 JHEF biogenic Cc1nnc2n1-c1cc(C#CCN3C(=O)c4ccccc4C3=O)ccc1C(c1ccccc1F)=NC2 13821082 LOVSHZHVLHNTFA-UHFFFAOYSA-N 475.483 3.714 30 1 JHEF CN(C(=O)[C@H](CC#Cc1cccc(N)c1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 25970220 MFFFXQAPSOMTFZ-SANMLTNESA-N 475.614 3.912 30 1 JHEF O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21)NO 40764230 HMPROAPIMWAEBD-PKTZIBPZSA-N 467.566 3.931 30 1 JHEF Cc1cc(C#N)cc(Cl)c1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72176714 FPOUQJTYZRLOBK-YZGWKJHDSA-N 463.925 3.557 30 1 JHEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1 73222119 OUZHVOJEKVWAPH-TZDXYYDNSA-N 494.613 3.894 30 1 JHEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(O)=C(/C(C)=N/Nc3ccc([N+](=O)[O-])cc3)C(=O)[C@@]12C 82052793 UXSMJAPWLKPEQZ-PLPMJULLSA-N 479.445 3.934 30 1 JHEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95700248 DWHGRYKXGDGPFA-LGVUCKNBSA-N 484.600 3.972 30 1 JHEF COc1ccc(NC(=O)N2CC(=O)N3[C@H](C2)[C@H](c2ccc(C#CCC4CCCC4)cc2)[C@@H]3CO)cc1 95795626 LGIZQZPRWFIEIA-PBWSGDRGSA-N 487.600 3.830 30 1 JHEF C/C(=N\CCCN1CCOCC1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O 103545152 FTQLLDHOXOAYIR-ZMOGYAJESA-N 453.490 3.738 30 1 JHEF CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CNC1)[C@@H]2c1ccc(Sc2nc3ccccc3[nH]2)o1 118041690 PEXOYGNRWYUDOM-IBGZPJMESA-N 475.530 3.796 30 1 JHEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@H]2[C@H]3C[C@H]4OC(=O)CC=CC4=C(C)[C@H]3C[C@@H](O)[C@@]21C 169355574 KPKHBVCOOBDWBC-PNWZVQNXSA-N 468.590 3.885 30 1 JHEF N#Cc1cc(N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)ccn1 1857766520 DWYLFGVHVCAESV-UHFFFAOYSA-N 476.413 3.796 30 1 JHEF C=C1[C@H]([C@@H]2C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)C[C@@]12O 2356450548 ZLNOGXIGLHZEFW-YDMJQFFZSA-N 472.534 3.658 30 1 JHEF C=CC(C)(C)c1[nH]c2cc3c(cc2c1C=C1NC(=O)[C@@H](C)NC1=O)C[C@H](C(C)(C)O)OC3(C)C 2356521275 QFJACXSXSZHCNW-SPLOXXLWSA-N 465.594 3.554 30 1 JHEF CCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 118922536 LSIMIARRTLVGOC-QWYWQECLSA-N 450.522 3.976 30 1 JHEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(Cc2nccs2)C1=O 201214893 NPGBYJGOZSPQPM-GMLZKYASSA-N 460.603 3.589 30 1 JHEF CC[S@](O)(=NC)=C1C=CC(=Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)C=C1 377848452 PKNMDIZZHTYGRU-QAZOMHHBSA-N 470.565 4.221 30 1 JHEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587089781 YFSCOLLCIJUPMF-UHFFFAOYSA-N 485.291 3.705 30 1 JHEF N#Cc1cc([C@@]2(c3cc(F)ccc3O)NCCc3ccc(O)cc32)cn(Cc2ccccc2)c1=O 963342028 QFEXDLZAIPUDMK-MUUNZHRXSA-N 467.500 3.756 30 1 JHEF CC(=O)O[C@H](C)[C@](C)(OC(C)=O)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]2[C@@]1(C)OC(C)=O 2356402868 TVGAWBFRBNQYLH-AWSBQFIGSA-N 494.581 3.609 30 1 JHEF CC=C(C)C(=O)O[C@@H]1C(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)[C@H](C)[C@H](C)OC(C)=O)[C@@H](C(C)C)[C@H]1O 2356691192 AHQWGXKSDZXXSK-JQZCEXFJSA-N 494.625 3.895 30 1 JHEF CNCc1cc(O)cc2c1C[C@H]1CCC[C@@H](C1)[C@@]13CC[C@@H](C(C)(C)O1)[C@@](N)(CCO)[C@@H]3C#CC2 2356751191 ODROVAMBTBDYPC-BKOQALIJSA-N 466.666 3.674 30 1 JHEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1cccc(F)c1)O2 95709845 PYODRTGNIFWHIJ-JXQFQVJHSA-N 496.583 3.612 30 1 JHEF O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1 95794956 XFRFIHVPRYILDM-ZWEKWIFMSA-N 460.549 3.569 30 1 JHEF C[C@@H]([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4[C@@H](O)CCC(=O)[C@]4(C)[C@H]3CC[C@@]21C 118936819 DGMHVWLIESGCSH-YLFRXUKVSA-N 474.638 3.655 30 1 JHEF endogenous,in-man Cc1cc([C@@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2C(F)(F)F)no1 220009538 CHDGKEBVEQPUMC-ZFPHJIABSA-N 474.414 3.795 30 1 JHEF C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C(=O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 257470723 LCFUTECDUKUAFQ-VWMFVUJDSA-N 470.562 3.522 30 1 JHEF endogenous,in-man N#Cc1ccc([C@@]2([C@@H]3CCC[C@H]3C(=O)O)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1 962658421 COTODXTZOXFTPL-YXTMZCGESA-N 469.541 3.950 30 1 JHEF CC=C(C)C(=O)C1=C2C3=CN(CCO)C(C=C[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@]2(C)OC1=O 2356573102 ZWHHMQBLGKFXFB-HWRSSNJWSA-N 457.954 3.887 30 1 JHEF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@]3(C)O[C@@H]3CC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@@H]1C 2356791734 IXKKQGZMSHLBNL-KTBRRZANSA-N 463.574 3.551 30 1 JHEF CN1CCN(Cn2nc(-c3ccccc3)n(/N=C/c3c[nH]nc3-c3ccccc3)c2=S)CC1 43059969 NUNHURIXEPUHGX-YZSQISJMSA-N 458.595 3.558 30 1 JHEF C[C@]1([C@@H](O)c2ccc(Br)cc2)NC(=S)N(c2ccc(C#N)c(Cl)c2)C1=O 72177575 ALGLFBMTNLTIGU-MAUKXSAKSA-N 450.745 3.688 30 1 JHEF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(C#CC(C)C)cc2)[C@@H]3CO)c1 95873426 AMCQBTIAUQZUPH-PVHODMMVSA-N 466.647 3.616 30 1 JHEF C[C@@H](Oc1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1)C(=O)Nc1ccc(C#N)cc1 113567087 QOGDEQVPPXNXLX-OAHLLOKOSA-N 461.547 3.661 30 1 JHEF COCCN1CCN(c2nc(SCCc3ccc(OC)cc3)c(C#N)c3c2COC(C)(C)C3)CC1 219411281 HLGAWPUBIZGODD-UHFFFAOYSA-N 496.677 3.916 30 1 JHEF CNS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587892876 OHWSCFADRXNRGY-UHFFFAOYSA-N 479.307 3.631 30 1 JHEF NCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1I 587894966 JKACKCJRQRXXFI-UHFFFAOYSA-N 473.141 3.767 30 1 JHEF COC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#Cc2cc(Cl)ccc2OC)c1 587903756 YGFFLLZKUAYQNW-UHFFFAOYSA-N 485.968 3.987 30 1 JHEF N#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)cn1 1772643828 KOOYXJXVNUHAMT-HNNXBMFYSA-N 483.450 3.985 30 1 JHEF C#CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C 1911584570 FPBZZKOCFOBAFL-LJQANCHMSA-N 465.962 3.807 30 1 JHEF C=C1[C@H](O)CC=C(C)CC[C@@H]2C([C@H](CC=C(C)COC(C)=O)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 2356767869 HZPBMZKVJYTDIC-BMLQBVLXSA-N 476.566 3.901 30 1 JHEF CC(=O)OCC1=C[C@H]([C@@H]2[C@](C)(O)C(=O)C=C3C(C)(C)CCC[C@@]32C)O[C@@H]2C=C(C)C(=O)C[C@H]12 2356806923 WAPDMPNPBXNBFL-MIJAONHCSA-N 456.579 3.871 30 1 JHEF CC1=C2OCCCCCCN3C(=O)[C@](O)(c4cc(I)ccc43)[C@]2(C)SC1=O 71329299 WUMILGWNXOFMCK-WOJBJXKFSA-N 499.370 3.722 30 1 JHEF O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1 95871352 XYCVTTAYPFVHRJ-RGSZASNESA-N 460.549 3.569 30 1 JHEF CO[C@H]1CC[C@H]2CCN(C)C(=O)CC3(CCCCC3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2 95898458 UQIOGDUGITZYBI-GVXSCFBNSA-N 497.636 3.774 30 1 JHEF CCc1nccc(-c2ccc(C(=O)N3CCN(CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 114411743 VUWRNNIODYIFOX-UHFFFAOYSA-N 457.553 3.605 30 1 JHEF CC1(C)[C@@H]2C[C@@H]1C[C@H]1OB([C@H](CCCNC(=N)N)NC(=O)c3cccc(-c4ccccc4)c3)O[C@@]21C 170115931 ARUHNEJEVKQAPD-AEQXRQRWSA-N 488.441 3.983 30 1 JHEF CN(C(=O)c1cn2c(-c3ccc(-c4nnc(N)s4)cc3)cnc2cn1)c1ccc(C#N)cc1 220210304 KHDKYBZVFJSCMX-UHFFFAOYSA-N 452.503 3.645 30 1 JHEF CC[C@H](C)C[C@H](C)C[C@](O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C=C([C@@H](C)CO)C(=O)C=C12 261078528 BGVIFZCMSUQDTG-CQTFVJCUSA-N 450.616 3.584 30 1 JHEF COC(=O)C[C@H]1C(C)(C)C(=O)C=C2O[C@@]3(C)C(=C[C@H](O)[C@@]4(C)C3=CC(=O)O[C@H]4c3ccoc3)[C@@]21C 685935438 SUYVEZSYECIOFJ-MNTMDKIESA-N 482.529 3.578 30 1 JHEF biogenic,in-vitro CCNC(=O)c1cc2c(cc1F)N1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]1C2 1772647363 CWJJJBKIFPHJSA-KRWDZBQOSA-N 462.428 3.529 30 1 JHEF FC1(F)CC[C@H](N=c2[nH]c(-n3ccc(C(F)(F)F)n3)nc(=Nc3ccnc(C(F)(F)F)c3)[nH]2)C1 1857656639 RACFSMUYWZWUMF-JTQLQIEISA-N 494.350 3.677 30 1 JHEF C=C1[C@H]2CC=C(C)[C@H]2[C@@H](O)[C@@H]([C@H](C)[C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)C[C@H]1OC(C)=O 2356497874 BKTHKTZUHUSHHA-BTAPEMCGSA-N 462.583 3.903 30 1 JHEF Cc1cc(C)n(-c2cc(/N=C(\O)CN3CCC[C@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1 14975535 KRQSPIGYXUHKMU-LJQANCHMSA-N 451.575 3.709 30 1 JHEF Cc1ccc([C@H](C(P(=O)(O)O)P(=O)(O)O)[C@H](C#N)c2nc3ccccc3s2)cc1 40425329 PGUSORJLYLMOQU-BBRMVZONSA-N 452.365 3.677 30 1 JHEF C=CCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](Cc1ccccc1)N2 82205504 XBJZGKPBMKCAEY-QFIPXVFZSA-N 466.541 3.763 30 1 JHEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(COc4ccc5ccccc5c4)nn3)CC(=O)[C@@]21C 169349670 RHDREZRDIIVZFL-PPCKNTBKSA-N 487.556 3.789 30 1 JHEF COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@]4(N(O)c5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@@]314 169373109 FGTLBQWYLIGALG-WELLZUMNSA-N 462.521 3.647 30 1 JHEF COc1cc(OC)cc(N(CC#Cc2cnc(N)cn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204152549 MCJMDQAWLHQTAP-UHFFFAOYSA-N 492.543 3.610 30 1 JHEF Nc1ncnc2c1c(-c1ccc(NC(=O)c3ccccc3)cc1)cn2[C@H]1CCN(C[C@@H]2CO2)C1 1857559712 ZMFKXZKVCYKTMQ-LEWJYISDSA-N 454.534 3.578 30 1 JHEF COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCC(=O)NO 1857585943 SKWOXITZTDAWTM-RVDMUPIBSA-N 459.495 3.672 30 1 JHEF CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 1857602595 PIMTWIPBFIXKLV-JOCHJYFZSA-N 487.560 3.857 30 1 JHEF CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CCC3)cc2)CC1 1857757313 LBJVHFGCDAFOQT-UHFFFAOYSA-N 492.576 3.704 30 1 JHEF O=C(NO)[C@H]1C[C@@]12C[C@H](c1ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc1)NC2=O 40860879 YJHJPUUREORSTQ-WSOLHVCVSA-N 480.524 3.949 30 1 JHEF N#Cc1cccc(-c2ncccc2NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c1 72107336 RKZIYEGUDVQRLL-NHTMILBNSA-N 492.539 3.657 30 1 JHEF C[C@@H](C[C@H](NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1)C(=O)NCC#N)c1ccccc1 82065641 JLOFSGGULJSORI-WFASDCNBSA-N 463.485 3.586 30 1 JHEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1 95699524 YVSQQSPGYOWLFB-UZINWLIJSA-N 495.664 3.882 30 1 JHEF COc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1 114161754 FLZWQVYOURKGHH-LBPRGKRZSA-N 479.484 3.933 30 1 JHEF C[C@@H]1CC[C@@H](C)N1C(=O)c1nn(C)cc1/N=C(\O)c1nc(C2CC2)ccc1Nc1cncnc1 148362116 WFTWGHCPXQFJPX-HUUCEWRRSA-N 460.542 3.875 30 1 JHEF C=C1[C@@H]2C[C@]3([C@@H]1O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@]4([C@@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(=O)c1ccccc1 169363812 TVSRLTLFRDEYED-RTUTVBNCSA-N 463.618 3.657 30 1 JHEF N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1 254153356 YUDLYERAJUOPAX-CKEIUWERSA-N 465.925 3.857 30 1 JHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc(C#N)c(=O)n(C)c2)(c2cc(F)ccc2O)N1 587732972 PDDHQNLVFTWQJO-SFDCACGMSA-N 486.316 3.829 30 1 JHEF O=C(Cn1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(O)nc1=O)NCCO 1857619343 LUSJTROLKSCKEQ-UHFFFAOYSA-N 487.515 3.508 30 1 JHEF CNCc1cc(O)cc2c1C[C@H]1CCC[C@@H](C1)[C@@]13C[C@H]4CC[C@@H](CO)[C@@](N)([C@H]4C(C)(C)O1)[C@H]3C#CC2 2356742630 NMECZOWOVQOEIN-GAMHLSGDSA-N 492.704 3.920 30 1 JHEF COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)[C@H](C(C)C)C2)cc1OC 29128695 NHRRFDZINPNYTH-QFIPXVFZSA-N 463.582 3.673 30 1 JHEF COc1ccc2c(c1)c(CC(=O)N(OC(C)=O)C(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1 36126919 HLAFZWUYZNOMNK-UHFFFAOYSA-N 456.882 3.696 30 1 JHEF 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CCCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3[C@H](C(=O)OCCCCNC(=N)N)[C@H](C)N=C(N1)N23 2356807661 XZSKRJMTCIKUPK-JFDBCFPISA-N 476.710 3.893 30 1 JHEF N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCC/C(O)=N/S(=O)(=O)N3CCOCC3)c2c1 29041476 OTHPPVLCKCFVAW-UHFFFAOYSA-N 470.526 3.702 30 1 JHEF N#Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccncc5)C[C@H]34)cc2)c1 95873799 DPTKBUJKCZTPNA-QQJNOOCOSA-N 466.585 3.614 30 1 JHEF C=C1[C@@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]23[C@@H](OC(C)=O)/C=C\[C@](C)(O)C[C@H](C)C/C=C\[C@H]3[C@@H]1O 169322663 NAEWXXDGBKTIMN-ANGDEYQTSA-N 493.644 3.738 30 1 JHEF CC(C)(Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-])C(=O)O 587881247 QYPAEGGVLCSTIV-UHFFFAOYSA-N 464.305 3.887 30 1 JHEF C[C@@H]([C@H](O)[C@H](O)[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 2356858377 SZOUQAKVOGMLFN-ZMOIJKMPSA-N 460.655 3.790 30 1 JHEF CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccc(OC)cc3)nn2)O1 40933166 SRGULIHSQUNKOZ-KYXKYNKESA-N 468.598 3.720 30 1 JHEF CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3Cl)CC2)nc1C(F)(F)F 71294617 SLUYNMKLMRPFDB-UHFFFAOYSA-N 495.889 3.834 30 1 JHEF COc1cc2c(cc1O)CC#C[C@]1(CC[C@@H](CC[C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2 85631232 ZSNHUBLPUJNXIA-QNAVSIJHSA-N 493.644 3.737 30 1 JHEF biogenic,in-vitro CCCN(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95732640 LJUASEIATGHWBE-TYBLODHISA-N 476.683 3.729 30 1 JHEF CC(=O)O[C@H]1/C=C/C[C@@H](/C(C)=C/C=C/CC[C@H]2O[C@@H]2C[C@H](C)O)OC(=O)CCCC[C@@]1(C)O 169330349 NNVYLPLOXZMNRO-PUUHAIHESA-N 464.599 3.922 30 1 JHEF CCC(=O)[C@H](C)[C@@H]1O[C@@H]1C[C@@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@@H](O)CC[C@@](C)(O)[C@@H](O)/C=C/[C@@H]1C 255287228 ZKFDHMCPHRPQCZ-CRLUBSMLSA-N 492.653 3.659 30 1 JHEF COC(=O)C(=NNc1ccccc1OC)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587744927 DJBRYOWZZFQBJP-XUSGNXJCSA-N 464.335 3.987 30 1 JHEF CC(C)(C)OC(=O)N1CCC2(C=C(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)NO2)CC1 587891152 PVDWKHBBTGUFNA-UHFFFAOYSA-N 480.392 3.844 30 1 JHEF C=C1N(S(=O)(=O)C(F)(F)F)CC[C@@]12CN(S(=O)(=O)c1ccc(C)cc1)c1ccccc12 206037586 OSPIHZIIYMYLMF-LJQANCHMSA-N 472.510 3.511 30 3 JHEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 17653777 AZGNIKZHFDJEPU-OCHOVEPRSA-N 498.572 3.772 30 1 JHEF C=C(C(C)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](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118937058 CYPKCRFYMBXYBU-YSBUAWRFSA-N 462.671 3.726 30 1 JHEF endogenous,in-man CCCc1c(O)ccc2c1O[C@@](c1cc(C#N)c(=O)n(CCOC)c1)(c1cc(F)ccc1O)CC2=O 587466796 MQPTVJCGKPQPON-MHZLTWQESA-N 492.503 3.778 30 1 JHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(C#N)c(=O)n(C)c2)(c2cc(F)ccc2O)N1 587729400 GRRCDIHNULUQIU-DAOPMYJZSA-N 486.316 3.829 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c2c1C(=O)C(=O)N2 587888099 HVPBJCNASHPXBU-UHFFFAOYSA-N 466.118 3.601 30 1 JHEF CCOC(=O)CC(=O)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587893981 NGTQJTFUCVHBEX-UHFFFAOYSA-N 450.293 3.979 30 1 JHEF O=C1/C(=C/c2ccc(O)c(CN3CCCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCCC2)c1 653710278 LZFQBOCBJMRBRI-RNIAWFEPSA-N 473.617 3.929 30 1 JHEF Cc1ccc(F)c(C(=O)Nc2cccc(C#Cc3cc(C(=O)N=S(C)(C)=O)cnc3N)c2)c1 1772573259 QCKVLRNZROXNAA-UHFFFAOYSA-N 464.522 3.631 30 1 JHEF CC=C(C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(c3c(C)cccc3O)OC=C2C1=O 2356324498 JIZVPYCGEUQNEV-UIJXRGEYSA-N 480.513 3.870 30 1 JHEF C=C(CC[C@@H](C)[C@H]1[C@H](O)C[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 2356671550 COJYRLQOXXSICN-MKSRIOPLSA-N 464.687 3.662 30 1 JHEF C[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356853668 RIGHMQLKMHLMQD-XOMAIWLXSA-N 495.726 3.893 30 1 JHEF C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)C(C)(C)C)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222355 TXTKNPSIXMVGHR-RVRKADHMSA-N 477.671 3.578 30 1 JHEF biogenic O=C1/C(=C/c2ccccc2)CN2C[C@]13[C@@H](c1ccccc1)[C@@H]1CCCN1[C@]31C(=O)c3ccccc3[C@]21O 72141413 MKQNGYBDFVKSGM-KZQVAHOBSA-N 488.587 3.997 30 1 JHEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(F)cc1)O2 95710468 VBIWLQZPYPAUOT-FHAGJXEFSA-N 467.585 3.724 30 1 JHEF O=C(c1cccnc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95873299 QDHCAJNUFOCHBR-KCHLEUMXSA-N 451.570 3.546 30 1 JHEF C[C@H]([C@@H]1C[C@]2(C)O[C@@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 118930055 HMAKYIOVUKVWAW-FZSXLCMOSA-N 470.606 3.592 30 1 JHEF N#Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc5c4OCO5)CC3)CC2)cc1 147569792 JHONYJKBTVQFJZ-UHGJSFDGSA-N 460.578 3.788 30 1 JHEF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)C#N)c12 169708382 XKBLYLOTLHQCIB-ZDUSSCGKSA-N 456.547 3.855 30 1 JHEF C=C([C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)C[C@H](C)C(C)C 256599572 RHWDQPXMKCQCKR-YQOIKXFASA-N 460.655 3.790 30 1 JHEF endogenous,in-man N#Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1N1CCC(CO)CC1 587878365 ZJBUOTWSKUUDDL-UHFFFAOYSA-N 456.373 3.784 30 1 JHEF CNc1c([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nn1Cc1ccccc1 587890620 OZFTXELOEFVUTO-UHFFFAOYSA-N 472.332 3.899 30 1 JHEF NS(=O)(=O)c1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587895343 FJAFKQWREFFGMU-UHFFFAOYSA-N 466.173 3.658 30 1 JHEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N1CCCS1(=O)=O 587896405 MQEPPVIVVKMFDJ-UHFFFAOYSA-N 451.375 3.552 30 1 JHEF C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)C[C@@H](C)C=C[C@@H](O)[C@]23C(=O)N[C@@H](Cc2cccc(O)c2)[C@H]3[C@H]1C 2356874597 YXIVMDRKVLWTLF-GXBWVVBKSA-N 451.607 3.758 30 1 JHEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)OCC(C)C)c2ccccc2)CC1 13833242 QNGBCVIVKAXKEX-RPWUZVMVSA-N 463.582 3.613 30 1 JHEF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5cccc(C#N)c5)cc4[C@@H]32)cc1 95878234 WCHXGCXVSRGKOP-DNRSQYFGSA-N 475.570 3.772 30 1 JHEF CCc1ncnc(-c2ccc(C(=O)N3CCN4CCCC[C@H]4C3)c(C)c2)c1C#Cc1ccc(N)nc1 167393211 FDJLHUDQOYHTNM-QHCPKHFHSA-N 480.616 3.702 30 1 JHEF CCc1ncnc(-c2ccc(C(=O)N3CCC(OC)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 167400591 ZMSIZBNZSLIBSN-UHFFFAOYSA-N 455.562 3.642 30 1 JHEF COc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3=C[C@@H]4CN(CC(=O)N(C)C)C[C@H]4C3)cc12 226053980 VDOJQYDHJRZDBP-IAGOWNOFSA-N 459.525 3.673 30 1 JHEF CCOC(=O)c1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1=O 587886897 UISNERHUSBUNAL-UHFFFAOYSA-N 457.313 3.722 30 1 JHEF CC(C)(S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1 26155569 PJLGFANHDUKQKS-FQEVSTJZSA-N 454.592 3.603 30 1 JHEF O=C(N[C@@H]1C[C@@]2(CCCO2)C[C@@H]1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1 29038047 OHKVFVLOLOFCQJ-ZVUIFXONSA-N 474.561 3.525 30 1 JHEF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CCC(C)C)cc4)[C@H]3C2)c1 95877308 WJFNNSWULALGOK-JCYYIGJDSA-N 496.673 3.706 30 1 JHEF CC1(C)C2=C(CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1)C(Nc1nc(C#N)nc3ccccc13)=NC2 96172473 URFBRMYGRYTVHJ-PGRDOPGGSA-N 463.545 3.982 30 1 JHEF C=C([C@H](O)C[C@@H](C)C(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 255262388 RHWDQPXMKCQCKR-ZDEKDYBCSA-N 460.655 3.790 30 1 JHEF C[C@@H](CO)NC/C=C1\C(=O)CC(C)(C)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587745363 FNJGNMKDVRTGLQ-YJQFADNLSA-N 453.396 3.604 30 1 JHEF CCOC(=O)c1nc(Br)oc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889931 GLRMVXJYDSCUNU-UHFFFAOYSA-N 460.111 3.631 30 1 JHEF C[C@H](C(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O 1772629901 YMLWWNUIUFTBND-CYBMUJFWSA-N 461.865 3.583 30 1 JHEF CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cnn(-c3ccccc3)c2C)[C@H]1c1ccco1 104014263 MCPMAHBNFFSLCF-ZHHPLPSFSA-N 462.550 3.927 30 3 JHEF C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841084 KHDBCHBCXBDHKB-ORRJGVMRSA-N 491.698 3.968 30 1 JHEF biogenic COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1 27637271 LYTGQQFBDSMLSD-VDKIKQQVSA-N 497.636 3.556 30 1 JHEF CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccc3[N+](=O)[O-])nn2)O1 40934556 LJIOPYXDPCNWOL-ZZHWYGMGSA-N 453.543 3.589 30 1 JHEF CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95730262 ADEWQMCOYJIEMS-DRLORSAXSA-N 484.662 3.739 30 1 JHEF N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@@H](CO)N3)c1 95877516 QSONSJMYLYCXNT-NQHRYMMQSA-N 463.534 3.903 30 1 JHEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCC(=O)NO)nn1 96927915 JGSFOAQPGBGFFT-DRQOZCJDSA-N 468.598 3.793 30 1 JHEF COc1ccc(/C=N/Nc2nc(S)nc(-c3cc(OC)c(OC)c(OC)c3)c2C#N)cc1 96932371 ZLVUIKDZXZBARO-WYMPLXKRSA-N 451.508 3.784 30 1 JHEF C=C1[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]12C 238773502 GOYZKWCPWBKPIG-HGOWJASLSA-N 486.561 3.533 30 1 JHEF C#CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587538434 AREMEBPMXVTZOK-RDPSFJRHSA-N 476.282 3.992 30 1 JHEF C/C(N[C@H](CO)C(C)C)=C1\C(=O)CC(C)(C)C[C@]12N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962729229 HCYIALZDLLSFII-UKJUXYCFSA-N 466.544 3.797 30 1 JHEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1Oc1ccccc1C(N)=O 95585003 PLXQGDOZZYKWCE-UHFFFAOYSA-N 493.526 3.894 30 1 JHEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@H]1CN(C)Cc1ccccc1 95854498 SAGGIAPFXWEUML-JWZKTCGFSA-N 483.612 3.834 30 1 JHEF N#Cc1ccc(-c2ccc(C(F)(F)[C@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1 167516283 HKIZMJLDZKXRKA-NRFANRHFSA-N 454.387 3.565 30 1 JHEF N=c1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)c(F)c2O)c[nH]1 1857550330 JCGFOLAVHNRMLI-ACAGNQJTSA-N 475.299 3.800 30 1 JHEF CCCCCCCCCCCCCC[C@@H](CCCCC(=O)O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356597365 DTZGSYREUBQUGT-HCWFNAMGSA-N 490.678 3.908 30 1 JHEF C[C@H](O)CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O 2356613183 BYRGJKZMDMBDDL-MOWBSJHMSA-N 490.681 3.583 30 1 JHEF 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CCCCCCCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C 64573613 HTYBGMPNQSCLQK-SFHVURJKSA-N 472.605 3.936 30 1 JHEF CCOCCN(CCOCC)C(=O)c1cnc(NC2CCCC2)nc1-c1ccc(C#N)cc1 82159535 IFNYUPBMDHNNJZ-UHFFFAOYSA-N 451.571 3.885 30 1 JHEF CCCCCC(=O)N1CCN(CC/N=C/C2=C(O)C[C@@H](c3ccc(OC)c(OC)c3)CC2=O)CC1 84466503 CONSESCKONLXFY-APMPPKRVSA-N 485.625 3.758 30 1 JHEF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)C#N)c12 169708383 XKBLYLOTLHQCIB-CYBMUJFWSA-N 456.547 3.855 30 1 JHEF C[C@H]([C@@H]1C[C@]2(C)O[C@@]2(C)C(=O)O1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4[C@H](O)CCC(=O)[C@]4(C)[C@@H]3CC[C@]12C 257404621 DGMHVWLIESGCSH-YMHXHAIZSA-N 474.638 3.655 30 1 JHEF endogenous,in-man C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)CC[C@H](OC(C)=O)[C@]5(C)[C@@H]2[C@@H](OC(C)=O)C[C@H]1[C@@H]3OC(C)(C)O4 504454627 WNHVKICGUWSRLG-HHDWCMDTSA-N 474.594 3.978 30 1 JHEF biogenic C=C(CC[C@H](C)[C@@H]1[C@H](O)[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 2356306848 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3.659 30 1 JHEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@](C)(OC(=O)CCC)CC[C@H](O)[C@](C)(O)[C@H]1OC(C)=O 2356447299 ZMJKNJOZYMKERT-NTDNCCJGSA-N 466.615 3.548 30 1 JHEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCS(=O)(=O)O)C1=O 2356497915 CWKGVEOWMUZLOW-WUTZQBGQSA-N 451.585 3.501 30 1 JHEF C=C(CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 2356507197 QHISNPNOLCHZEC-VFDFTAPFSA-N 458.595 3.846 30 1 JHEF CCCCCCCCCCCCCCCCOC[C@H](COC(C)=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O 2356680109 UZWHSLHUBOMECU-RXBPMRIASA-N 490.678 3.872 30 1 JHEF CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@@H]2C(=O)NCCC#N)cc1 4041837 NRDWFMVFJDHTCX-QUCCMNQESA-N 459.319 3.776 30 1 JHEF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2c1nc(C#N)n2C 29479024 WFIKXZYSDOKYJD-UHFFFAOYSA-N 464.537 3.889 30 1 JHEF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3cccc([N+](=O)[O-])c3)n2)C1 82135280 XSFFDQDJCNVATO-HDICACEKSA-N 461.526 3.804 30 1 JHEF CC(C)(CNC(=O)c1nc(C#N)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O)C(=O)O 169710913 KBSGWOOMLUPFKC-UHFFFAOYSA-N 496.523 3.530 30 1 JHEF N#Cc1ccc([C@@H]2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(=O)NCCO)cc1 224596250 RHCHMWZVWBTKKC-OAQYLSRUSA-N 484.434 3.879 30 1 JHEF CN(CCc1ccccn1)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CO 587885659 RGOQFKNZBSXXLP-UHFFFAOYSA-N 483.399 3.665 30 1 JHEF CCOC(=O)c1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1=O 587887023 ZZVFDBBGIDOKIK-UHFFFAOYSA-N 457.313 3.722 30 1 JHEF C[C@](O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857591560 BLWZNCZFCLEWLA-KRWDZBQOSA-N 480.386 3.759 30 1 JHEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5cnc[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356718459 WVKNKNKVHAFAEV-PXAIHJKBSA-N 478.637 3.768 30 1 JHEF O=C1NC(=O)[C@@](CC#Cc2ccc(OC(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)S1 26026928 MUORLNFYBKQTKQ-GOSISDBHSA-N 473.425 3.619 30 1 JHEF C=C1[C@@H](O)[C@H]2/C=C/C[C@H](C)C[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C 102985527 NAEWXXDGBKTIMN-NQNBRKQTSA-N 493.644 3.738 30 1 JHEF CCOC(=O)N1CCN(/C(=N\Nc2ccc3c(=O)cc(-c4ccccc4)oc3c2)C(C)=O)CC1 103007608 GMPJVJCUSZPIGR-PNHLSOANSA-N 462.506 3.549 30 1 JHEF CCN1CC[C@@H](CN(C)C(=O)c2cc(-c3ccnc(C)c3C#Cc3ccc(N)nc3)ccc2F)C1 202384197 ZVAPFNNTAMBNOY-NRFANRHFSA-N 471.580 3.987 30 1 JHEF COc1ncc(-c2ccc3ncnc(Nc4cccc(C(=O)N5CCOCC5)c4)c3c2)cc1C#N 1772604106 GFPIKLVHYYFYDL-UHFFFAOYSA-N 466.501 3.788 30 1 JHEF O=C(O)c1ccc(-c2c(C#Cc3ccc(C(F)(F)F)cn3)nc3c(N4CCOCC4)ccnn23)cc1 1772654304 PIJYIBOPYRLKTG-UHFFFAOYSA-N 493.445 3.745 30 1 JHEF CN(C)C(=O)CNCCc1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1 1857536884 BNIOZWHQPXZLOT-UHFFFAOYSA-N 454.333 3.754 30 1 JHEF C=C([C@H](C[C@@H]1OC1(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@]2(C)[C@H](OC(C)=O)[C@H]1OC(=O)C(C)=CC 2356670583 USYONWSKXGNKEN-PPNJJRRESA-N 490.593 3.975 30 1 JHEF CC(=O)O[C@]1(C)C[C@H](C=C(C)CC=CC(C)(C)O)O[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@@H]3O2)C1 2356804873 VAUSNKGAJUKSKB-QWHTYVBKSA-N 474.594 3.700 30 1 JHEF CC(C)c1cccc(C(C)C)c1N/C(O)=N/S(=O)(=O)N(CCCN(C)C)CCCN(C)C 13747414 MDIGFZJJZOEDJD-UHFFFAOYSA-N 469.696 3.710 30 1 JHEF C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3cc(F)cc(F)c3Cl)cc2)s[nH]c1=O 34802655 QFALVDBMAMJJIS-VIFPVBQESA-N 454.886 3.990 30 1 JHEF CCc1nc(N)ccc1C#Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)ccnc1C 202386038 AADSOLQDZDPBJN-UHFFFAOYSA-N 457.553 3.523 30 1 JHEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)[C@@H](CCC(F)(F)F)O3)c1 220717223 LMEWGQSCAOBUKB-OFNKIYASSA-N 457.452 3.780 30 1 JHEF CCCCCCCCC(=O)NCC(=O)NC[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253854766 SKEXRYFLGKXYGL-MIFRFFQQSA-N 450.620 3.964 30 1 JHEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(Cl)cnc(Cl)c3[nH]2)cc1 586958293 HSTIXZCNBCQQDZ-UHFFFAOYSA-N 460.339 3.512 30 1 JHEF Cn1c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c2nnc(S)nc21 587896473 NLRXYLOCJLVPPF-UHFFFAOYSA-N 456.358 3.822 30 1 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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@]3(O)CC[C@]12C 2356449608 RLODFSODJNFIMP-HAMVMLMESA-N 460.655 3.934 30 1 JHEF C=C[C@H](CCCCC)[C@@H]1C(=O)NC(=O)[C@@H]1C(=O)[C@@H]1C(C=CC)=C[C@H](O)[C@@H]2C[C@H](C(=O)O)C[C@H](C)[C@@H]12 2356841277 NGMGILOEGZKPMC-DEUMOFLTSA-N 485.621 3.683 30 1 JHEF CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1/C(O)=N/S(C)(=O)=O 40919035 WLZBUJPAVQWCNF-VWLOTQADSA-N 496.633 3.699 30 1 JHEF CN(C)CCCOc1ccc(-c2nnc3ccc(-c4cccc(/C(O)=N/CCO)c4)cn23)cc1 82082693 LIUKJLTWPVJECA-UHFFFAOYSA-N 459.550 3.691 30 1 JHEF CCOCc1cc(C(=O)C[n+]2nc(N)n3nc(OC(CC)CC)ccc32)cc(C(C)(C)C)c1 115447927 VGTMDJPMPUCFFC-UHFFFAOYSA-N 454.595 3.883 30 1 JHEF C=CC[C@H](OC(=O)[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O)c1nc(C)c(C)nc1C 653758641 JJGFFPILFWXXQK-LADGPHEKSA-N 498.532 3.587 30 1 JHEF C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](OC(C)=O)[C@H]12 2356502064 WKAWBRIOISNREX-JBXUNAHCSA-N 474.550 3.904 30 1 JHEF 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CC[C@@H](C)C(=O)O[C@@H]1C[C@]2(C)C(=O)CC[C@H]2C2=C1[C@]1(C)c3c(coc3C2=O)C(=O)O[C@@H]1COC 1857560956 IPWJGDQOLJFIOA-PJQQSRTNSA-N 470.518 3.563 30 1 JHEF C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(OC)cc2)nn1 1857759556 FGFYCAHHOGBPEX-LKSLQULUSA-N 457.530 3.889 30 1 JHEF C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356304934 KHDBCHBCXBDHKB-REUGTDEESA-N 491.698 3.968 30 1 JHEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=C(C)NCCc3ccccc3)C(=O)C[C@H]1C)C2=O 2356766861 GAZAUXTXJCKKAW-IYJVBRSBSA-N 483.948 3.955 30 1 JHEF N#C[C@H](c1cccnc1)N1CCN(CC(=O)NCCC(c2ccccc2)c2ccccc2)CC1 22935711 YBLKPNCSLOPTKL-HHHXNRCGSA-N 453.590 3.602 30 1 JHEF CCCCO[C@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198955 LDCCEHZILXMPOP-NWVWQQAFSA-N 451.567 3.768 30 1 JHEF CNCc1cc(O)cc2c1C[C@H]1CCC[C@@H]3[C@@H]1CC[C@H]1C[C@H]4C(C)(C)O[C@]13[C@@H](C#CC2)[C@]4(N)CCO 85543094 DYQAIYVWYYKVPZ-QVFJYPSLSA-N 492.704 3.920 30 1 JHEF biogenic,in-vitro 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NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3cccc(Cl)c3)CC2)c(C(F)(F)F)c1 95555221 OIIDAVBPZCMTMO-UHFFFAOYSA-N 452.864 3.792 30 1 JHEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1 95708328 QOHXCAZNWVJZCJ-OUDXUNEISA-N 498.583 3.613 30 1 JHEF C=C(C(C)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](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118937061 CYPKCRFYMBXYBU-CJZKYLJBSA-N 462.671 3.726 30 1 JHEF endogenous,in-man CCc1ncnc(-c2ccc(C(=O)N3CCN(C)C[C@H]3C)c(Cl)c2)c1C#Cc1ccc(N)nc1 167482052 MCAGMAJPKOVDSS-QGZVFWFLSA-N 474.996 3.513 30 1 JHEF CC1=C(C)[C@]2(C#N)C(=O)N3C(=N[C@H](c4ccco4)N[C@@H]3c3ccco3)[C@]2(C#N)[C@@H](c2ccco2)N1 254224503 QHDGWNNBEVEXGM-KJOZEKRCSA-N 468.473 3.665 30 1 JHEF Cc1cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nc(Br)c2n1 587891163 QHVLLVQXOZDLAC-UHFFFAOYSA-N 452.139 3.817 30 1 JHEF C/C(N[C@H](CO)CC(C)C)=C1\C(=O)CC(C)(C)C[C@]12NC[C@H]1CC(=O)N(C)c3cccc2c31 963028265 OVKJYYZDIWQQBZ-DYTFKQAQSA-N 453.627 3.595 30 1 JHEF 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CC=CC=CC(=O)c1cc2c(c(C)c1O)C(=O)c1cc(O[C@H](C)[C@H](C)C(=O)O)c(O)c(O)c1C2=O 2356849278 PUQMFFQRZFQNRG-WCQYABFASA-N 480.469 3.690 30 1 JHEF CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1 13804434 RDSADKNUIYUYDN-UHFFFAOYSA-N 482.607 3.629 30 1 JHEF COc1cc(/C=C2\N/C(=N\CCCO)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 58583416 CZZMYPJKNXXKMQ-QLTNSANVSA-N 477.540 3.601 30 1 JHEF Cc1ncnn1-c1ccc(C#N)nc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C 169703410 GNULTTOZNOKDFM-UHFFFAOYSA-N 450.510 3.653 30 1 JHEF CCCC(=O)O[C@@H]1CCC(C)=CC=C([C@H](C)C(=O)OC)C(=O)[C@@H]2[C@H](C)[C@H](O)C[C@H](OC(C)=O)[C@]12C 2356388730 PFZIKZPNVHMBFU-HAXNGQEBSA-N 492.609 3.698 30 1 JHEF C=C[C@]1(C)CC[C@]23OC[C@@H]4C[C@H](OC(C)=O)[C@@](C)(COC(=O)C(C)C)C(=C42)C(=O)C(O)=C3C1 2356392846 QUCYOIDEPYFKBP-ZIEAZOPNSA-N 458.551 3.980 30 1 JHEF CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(CO)[C@H]4CC[C@@]32C)C1 2356581432 WAIYUACUVYTYRA-COCHXBLKSA-N 472.622 3.579 30 1 JHEF 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Cc1cc(S(N)(=O)=O)c(S/C(=N\NS(=O)(=O)c2ccccc2)c2ccccc2)cc1Cl 40567927 HXMJWQVQEFCCOS-ATJXCDBQSA-N 496.035 3.728 30 1 JHEF O=C(NO)[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc1)NC2=O 40860877 YJHJPUUREORSTQ-MDQGVCTMSA-N 480.524 3.949 30 1 JHEF COCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N3CC(F)(F)CN=C32)c1 73295456 KCOKKZSYHQPAAF-XMMPIXPASA-N 474.458 3.597 30 1 JHEF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCC#N 82197450 DZALHZVMEGOIHI-MOCODALISA-N 475.589 3.747 30 1 JHEF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2C1 95866203 RHVAAZYGDMPMSB-ZWEKWIFMSA-N 487.506 3.568 30 1 JHEF CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(C)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@@]21OC(=O)CCC 102170627 DKTKMSWUIFSPMU-QACGAFMFSA-N 488.621 3.660 30 1 JHEF CCc1ncnc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 148686342 FEJIEJMRLPNJMJ-FQEVSTJZSA-N 487.007 3.657 30 1 JHEF C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CCCC1 4237003 NKXNJSXRFQUGAQ-LDWUQXNOSA-N 491.654 3.742 30 1 JHEF biogenic COc1cc(N/C(=N/c2cccc(CNC(=O)OC[C@H]3CCOC3)c2)NC#N)ccc1-c1cnco1 13818915 KOIJTRCYYCDKPK-SFHVURJKSA-N 490.520 3.783 30 1 JHEF Cn1c(=O)c(C#N)c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21 36351519 DKMBEYUSXSCEOR-UHFFFAOYSA-N 450.926 3.869 30 1 JHEF CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@H](N)C(=O)O 169629203 XSJRZJQMAINRKX-KGMDJONISA-N 495.550 3.693 30 1 JHEF CCOC(=O)c1nn(C(=O)COc2ccc(C(C)C)cc2Br)c(OCC)c1C#N 587876612 RSTPSNYCTRREPA-UHFFFAOYSA-N 464.316 3.935 30 1 JHEF CS(=O)(=O)c1ccc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1C#N 962947607 CCIGYDUMFMXJSM-FQEVSTJZSA-N 450.482 3.721 30 1 JHEF CCCCCCCCC(=O)NCC(=O)NC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 81143158 SKEXRYFLGKXYGL-SSQIQMARSA-N 450.620 3.964 30 1 JHEF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)CCC(=O)[C@@]6(C)[C@H]4CC[C@@]32C)C1 95098929 YRXCLNDPESBJHL-RKNWYAAASA-N 472.622 3.577 30 1 JHEF biogenic,in-vitro COc1cc(OC)cc(N(CC#Cc2ccnc(N)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204172022 DBFMFHYDGXJVLJ-UHFFFAOYSA-N 492.543 3.610 30 1 JHEF CCOc1ccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cn1 204951196 KZTMGGTWPFZRCC-UHFFFAOYSA-N 463.517 3.568 30 1 JHEF C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](c3nc4nc(O)nc(O)c4cc3CCCC)[C@H]1C2 587563871 XTOZAFBMZBKHFY-XFRLMPQGSA-N 477.517 3.554 30 1 JHEF O=C(O)c1cccc(-c2c(C#Cc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)c1 1772651634 DUMOKAMEXOZZNO-UHFFFAOYSA-N 475.508 3.879 30 1 JHEF CC(=O)OCC(=O)[C@@H]1[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 2356342454 ARPLCFGLEYFDCN-XRKTWQDZSA-N 452.950 3.569 30 1 JHEF COC(=O)CC(C)=CC(=O)O[C@@H]1C[C@H](C)[C@@H]2[C@H](C=C[C@H](CC(C)C)[C@]2(C)C(=O)C=CO)[C@@H]1O 2356806380 VSNXRBQFJBRKCU-HWPHIOJRSA-N 462.583 3.920 30 1 JHEF CC(C)c1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1 102533485 APEPSRWPZAOMQH-YLRWIYFJSA-N 490.600 3.887 30 3 JHEF N#Cc1cccc(NC(=O)N(CCN2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)c1 28649951 JJGWCKOXSNTSOU-HDEUIXPWSA-N 469.589 3.841 30 1 JHEF COc1ccc(CC(=O)N[C@@H](N/C(=N/C#N)Nc2cccc(F)c2F)C(C)(C)C)cc1OC 40423714 ZUZVHVFHAIYDLQ-NRFANRHFSA-N 459.497 3.552 30 1 JHEF N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H](CO)N3)c1 95878824 WTDKFZXRKKYFSG-IEZKXTBUSA-N 463.534 3.903 30 1 JHEF CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2cnc(CS)n2NCc2ccccc2)NC(=O)N1 103193529 RVMNKXAVQCXAGF-NRFANRHFSA-N 482.997 3.977 30 1 JHEF CCCC(=O)O[C@H]1CC/C(C)=C\C=C(/[C@@H](C)C(=O)OC)C(=O)[C@H]2[C@H](C)[C@H](O)C[C@H](OC(C)=O)[C@]12C 104159762 PFZIKZPNVHMBFU-MPKLFVJISA-N 492.609 3.698 30 1 JHEF CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@@H]3[C@@H]4O[C@@H](C[C@@]5(C)O[C@H]5C[C@@H](OC(C)=O)[C@]4(C)OC[C@@H]2C)[C@@H]31 140260502 HSPKSGFGRMIQIE-STGQFQLKSA-N 464.599 3.662 30 1 JHEF O=C(/N=C1\Nc2ccc(Br)c[n+]2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 169693777 HKVAIMNHXSOFMF-NMWGTECJSA-O 483.258 3.614 30 1 JHEF CCCCCCCCC(=O)NCC(=O)NC[C@@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253854768 SKEXRYFLGKXYGL-NPXITHHVSA-N 450.620 3.964 30 1 JHEF CC(=O)Oc1cc2cnn(C(C)=O)c2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886101 BUMHNQJITUYORL-UHFFFAOYSA-N 458.301 3.639 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1[nH]nc(Br)c1Br 587890856 XIHMBXZGALPNBV-UHFFFAOYSA-N 465.960 3.952 30 1 JHEF COC(=O)N1CCC(CO)(Cc2cccc([C@@H](CC#N)Nc3nc4ccc(C)nc4[nH]3)c2)CC1 1772656632 MPHKOZGWEYGOCC-HXUWFJFHSA-N 462.554 3.717 30 1 JHEF CO[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]1C3 2356796464 NGKDELKJNZLSFY-AUTFGXKTSA-N 456.535 3.501 30 1 JHEF NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3cccc(-c4cnco4)c3)CC2)c(C(F)(F)F)c1 95553084 XRULFOFIOBXDAX-UHFFFAOYSA-N 485.466 3.794 30 1 JHEF CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1ncnc(N)c1[C@H]2c1ccc(F)cc1 103280611 ATCLEIGHIHKTRO-FQEVSTJZSA-N 493.564 3.772 30 1 JHEF CC1=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)[C@H]2[C@@H]3C[C@@H]4C[C@]12C[C@@]4(C)O3 195128850 ZQWQCYDSOHHMEG-MEXZKEKYSA-N 455.507 3.624 30 1 JHEF CS(=O)(=O)c1cc(C#N)ccc1[C@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2 212170426 PIQAOEDOJPUANY-HXUWFJFHSA-N 475.448 3.868 30 1 JHEF CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(=NCc3ccccc3)[nH]1)COCC2 1857560243 PMGFXYJSBWCPQR-UHFFFAOYSA-N 451.530 3.797 30 1 JHEF C[C@@H](c1cc(O)c2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CC=CC(=O)[C@]13C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 40867203 ARFKQZFIEWFLNC-CDZVSYRDSA-N 466.574 3.873 30 1 JHEF C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 101194835 NAEWXXDGBKTIMN-LMLRXSRRSA-N 493.644 3.738 30 1 JHEF C[C@H]([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4[C@@H](O)CCC(=O)[C@]4(C)[C@H]3CC[C@@]21C 118936818 DGMHVWLIESGCSH-NOVHWFJDSA-N 474.638 3.655 30 1 JHEF endogenous,in-man CNC[C@@H]1CN(c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)ccc3C)ccn2)CCO1 220661659 WWYRVCWQGYBXSH-HSZRJFAPSA-N 484.604 3.930 30 1 JHEF C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(c4[nH]c5cccc(F)c5c4O)[C@@]3(C)C[C@H](O)[C@@]12F 587633905 NXGZNGPLEMLEER-ISMQVBINSA-N 485.527 3.542 30 1 JHEF CC(C)(C)OC(=O)Nc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C=O)s1 587897631 MVHAUQWGNRJAPL-UHFFFAOYSA-N 468.362 4.320 30 1 JHEF COc1cc(C)c(S(=O)(=O)NC(=O)c2cccc3cccnc23)cc1-c1ccc(C#CCO)s1 653817024 VMMWLXHXUQABOT-UHFFFAOYSA-N 492.578 3.743 30 1 JHEF C=CCc1cc(CN2CCN(C)CC2)c(O)c(-c2cc(CC=C)c(O)c(CN3CCN(C)CC3)c2)c1 1857565377 OSNREJNANPXSSR-UHFFFAOYSA-N 490.692 3.717 30 1 JHEF NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc3ccccc3c2)cc1 1857632635 IRKJYNCRNKTWOB-SOYKGTTHSA-N 479.583 3.777 30 1 JHEF CCC(=O)N(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1 1911583693 JMDKWSGETHKKFA-UHFFFAOYSA-N 454.018 3.838 30 1 JHEF O=C1C=C(C=Cc2ccc(O)c(O)c2)[C@H]2C(=O)[C@H]1[C@H](c1ccc(O)c(O)c1)[C@H]2c1cc(O)cc(O)c1 2356628721 CHMRNIGJIJLNNX-FPCALVHFSA-N 486.476 3.825 30 1 JHEF CCOC(=O)[C@@H](C)SC1=C(NCCc2ccc(OC)c(OC)c2)C(=O)c2ccccc2C1=O 28604227 BMVXYOVYMOTOAY-OAHLLOKOSA-N 469.559 3.812 30 1 JHEF C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(Nc3cc[n+](C)c4ccc(N)cc34)cc2)cc1 38811368 ASTXZKHCCWKWLW-UHFFFAOYSA-O 482.572 3.841 30 1 JHEF CC[C@H](O)[C@@H](C)[C@H]1O[C@H]1C[C@@H](C)/C=C\C=C(\C)[C@H]1OC(=O)C[C@@H](O)CC[C@](C)(O)[C@@H](O)CC[C@H]1C 83924091 BKRRCBIYORMPBI-QLKQPXBESA-N 496.685 3.674 30 1 JHEF in-vitro N#Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)Cc5ccncc5)C[C@@H]34)cc2)c1 95873803 DPTKBUJKCZTPNA-YCVJPRETSA-N 466.585 3.614 30 1 JHEF Cc1cc(COc2ccc(C(=O)N[C@]3(CC(=O)NO)C[C@H](C)N[C@H](C)C3)cc2)c2ccccc2n1 101208989 OBBSDCUMPDPHQF-BEEZEEGUSA-N 476.577 3.647 30 1 JHEF CC(=O)Oc1cccc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)c1 219360316 XDJILRFWNIGKKR-UHFFFAOYSA-N 467.591 3.901 30 1 JHEF CCC(=O)O[C@]1(C(=O)COC)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 254133740 ZMYGOSBRLPSJNB-QXQZYZTMSA-N 462.558 3.511 30 1 JHEF C=C1C[C@@H](O)C=C(C)CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 299813603 BVHUFJCFOXAURN-SZJPVAMLSA-N 476.566 3.899 30 1 JHEF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccco3)OC(=O)[C@@H]3O[C@]321 2356541608 VSLDMVSILHVDSR-XFBYTGLDSA-N 454.519 3.925 30 1 JHEF CCc1cc(C)nn([C@H](/C(O)=N/S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c1=O 26666658 UKUGWTYVQFDJIP-QHCPKHFHSA-N 497.573 3.901 30 1 JHEF CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccsc3)cc2)C(=O)O)CCCC1 27211770 HXSGBZBEJQOGEJ-PMACEKPBSA-N 474.648 3.910 30 1 JHEF C[N+]1(CC(=O)c2ccccn2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1 34802213 JMSDQUDVBLZSMZ-PXWGLLCJSA-O 477.535 3.730 30 1 JHEF CNC(=O)c1c(NCC2CCC3(CCCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1 40918081 DNXFWYRQYCSNTA-UHFFFAOYSA-N 454.619 3.591 30 1 JHEF COc1ccc([C@@H]2N[C@@H](c3ccc(OC)cc3)C/C(=N\N3C(=O)CNC3=S)C2(C)C)cc1 45347376 VBGRMBZJHHCKFW-SMZQYEGJSA-N 452.580 3.578 30 1 JHEF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(C#N)c4)cc3[C@@H]21 95877555 QKZZXPAZTLGEAK-ROSOWXQZSA-N 475.570 3.772 30 1 JHEF N#Cc1cc(-c2ccnc(Nc3cnn([C@H]4CC[C@@H](O)CC4)c3)n2)ccc1OC1CCOCC1 261193232 ZXXUISVZQNQVSN-OYRHEFFESA-N 460.538 3.989 30 1 JHEF COCCn1cc([C@@]2(c3ccccc3O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(C#N)c1=O 587518152 CCVJMKLXIXSXCZ-MUUNZHRXSA-N 470.525 3.860 30 1 JHEF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1Nc1cccc(C#N)c1 1772583540 VDJALEYZVCZDBW-JOCHJYFZSA-N 483.507 3.746 30 1 JHEF O=C[C@@H]1CCC(=O)NCCCCC[C@@H](c2cccc(Cl)c2)OC(=O)NC2(CCCCC2)C(=O)N1 1772630068 COSKSTCIEFTPEO-SFTDATJTSA-N 492.016 3.964 30 1 JHEF C=C([C@@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@H]1OC(=O)/C(C)=C\C 1857641307 GUAXPZXYSJPXPY-OTLHIXGZSA-N 488.577 3.943 30 1 JHEF CC=C(C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@]1(C)C(=O)C=C2C=C(c3c(C)cccc3O)OC=C2C1=O 2356324495 JIZVPYCGEUQNEV-BGRXRSNCSA-N 480.513 3.870 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(CO)[C@H]4CC[C@@]32C)C1 2356593103 XDTKHPAZGJTPJH-GQVJBLDMSA-N 472.622 3.721 30 1 JHEF CC(=O)O[C@H]1C(/C=C/[C@](C)(O)CCCCCCCCN2C(=O)c3ccccc3C2=O)=CC(=O)[C@@H]2O[C@H]12 27099591 YPBPIAKIWUXUIL-AOBSKUTJSA-N 495.572 3.529 30 1 JHEF C=CCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28524931 OTWKKJNTWKAFIL-BYDLNXCSSA-N 458.507 3.556 30 1 JHEF CC(C)Oc1ccccc1N1CCN(C2CCC(NS(=O)(=O)c3ccccc3C#N)CC2)CC1 52996631 PAUUPYPPPJQSIG-UHFFFAOYSA-N 482.650 3.757 30 1 JHEF CC(C)=CCc1c(O)cc(O)c2c1O[C@@]13C(=C[C@H]4C(=O)[C@@]1(CC=C(C)C)OC(=O)[C@@H]3[C@H]4C)C2=O 103094885 UCLJDAOAFDHFEA-YFLOTRBPSA-N 464.514 3.964 30 1 JHEF C[C@H](CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 257408252 DPRVTGUHOBXEIW-LGLSWWFNSA-N 462.627 3.718 30 1 JHEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(OC2CCCCC2)n[nH]c1C(=O)O 587880522 PKDRCLAVMOAXMY-UHFFFAOYSA-N 450.322 3.837 30 1 JHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)O 587891409 CQTIFOGFZZXTRU-LLVKDONJSA-N 462.255 3.873 30 1 JHEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc1 587918253 JBIGCCTVKXACAU-UHFFFAOYSA-N 464.971 3.551 30 1 JHEF N#Cc1cncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)c(F)c3)cnc2N2CC[C@@H](O)C2)c1 1772606482 JOXZRXYVMXUTJF-QGZVFWFLSA-N 487.413 3.876 30 1 JHEF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)C=C[C@H](O)CCC[C@H](C)CC=C[C@@H]3[C@@H]1O 2356624696 KQFLVQIYZGNZGX-WOHMCQLCSA-N 463.618 3.910 30 1 JHEF CCCc1ccc(=O)n([C@@H](/C(O)=N/S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1 26668645 NLWXTHVZOHIXKQ-XMMPIXPASA-N 497.573 3.983 30 1 JHEF ClC1=C[C@H]2NC=C/C(=N\CCCN3CCN(CCCN(CC4CC4)CC4CC4)CC3)[C@@H]2C=C1 28366168 CJSSMHUCHOROQS-QFJGXWSASA-N 472.121 3.741 30 1 JHEF CSc1ccc(Cc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc3c(c2)OCO3)cc1 28712457 ATGMLPDCGOPEQV-MFKUBSTISA-N 496.662 3.543 30 1 JHEF CN1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)c3ccccc23)C1 45227162 IJKIEYGALCQNPZ-ZEQRLZLVSA-N 454.574 3.799 30 1 JHEF CCCC#Cc1ccc(CC[C@H]2O[C@H]3CC[C@@H](CO)O[C@H]3C[C@H]2n2cc(C(C)(C)O)nn2)cc1 95796232 IYATWDKYHBRUGT-QVXKZJQXSA-N 467.610 3.528 30 1 JHEF CCCCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 299804629 RAKXFJPKZSHKNT-SALYBNCGSA-N 482.564 3.563 30 1 JHEF O=c1c2oc3nc(C(F)(F)F)ccc3c2ncn1/N=C/c1ccc(S(=O)(=O)C(F)(F)F)cc1 653690492 DRMLQONDMWCEPH-IOXBOXJCSA-N 490.341 3.732 30 1 JHEF COc1cc2c(cc1OC)[C@]1(CCC[C@]3(C)O[C@@H]31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963777947 RRFMXDDJQRLQDX-QKDODKLFSA-N 460.530 3.989 30 1 JHEF NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CC(c4nc5ccccc5[nH]4)C3)cc1)C2=O 1857539843 MBHLAHGJFBPVGL-UUYOSTAYSA-N 464.481 3.518 30 1 JHEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H]4C[C@@H](OC[C@@H]4C)[C@](C)(O)[C@H]23)[C@](C)(OC(=O)CCC)CC[C@H]1OC(C)=O 2356673105 CAXUZJKWMCTHMI-XVIOFHKVSA-N 464.599 3.566 30 1 JHEF CCCCCCCCCCC[C@H]1NC(=N)NC(CCC(=O)O)=C1C(=O)OCCCCCNC(=N)N 2356800523 RBUWBNSGUKSTQE-LJQANCHMSA-N 494.681 3.719 30 1 JHEF CN1CCC[C@H](Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1 13676354 NWEIXEOPBCOVDD-VWLOTQADSA-N 474.605 3.899 30 1 JHEF Cc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)/N=C(\O)NCc4ccccc4)cc3)n2)cc1 43017130 SOJXXAXKQADXFU-UHFFFAOYSA-N 474.542 3.600 30 1 JHEF O=C1C=C(/C=C/c2ccc(O)c(O)c2)[C@@H]2C(=O)[C@H]1[C@H](c1ccc(O)c(O)c1)[C@H]2c1cc(O)cc(O)c1 45352135 CHMRNIGJIJLNNX-UIBOKMEBSA-N 486.476 3.825 30 1 JHEF COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1)CC2 113831019 TTYPSQMIKGPQGE-HNNXBMFYSA-N 497.477 3.564 30 1 JHEF CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)N(CCOC)C(C)C 136831651 KXIHQCGMJOIXGA-ZHACJKMWSA-N 473.618 3.661 30 1 JHEF CCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F 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C=C1N[C@H](CO)Cc2c[nH]c3c([C@H](c4c[nH]c5ccccc45)[C@H](O)CO)ccc(c23)N(C)[C@@H]1C(C)C 253641640 REXKYKQKJNSOLG-NAVWYCAUSA-N 488.632 3.615 30 1 JHEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(Br)c(F)c3[nH]2)cc1 586957583 CDFNBDLKVGCGAR-UHFFFAOYSA-N 487.347 3.712 30 1 JHEF O=C(O)CCSCC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896114 HSVNZKQSFXHBRO-UHFFFAOYSA-N 479.385 3.850 30 1 JHEF COCc1ccccc1COC(=O)N1CCN(Cc2cnc(C)n2Cc2ccc(C#N)cc2)CC1 13444554 FISVBHHSQNPBPG-UHFFFAOYSA-N 473.577 3.712 30 1 JHEF COc1ccccc1[C@@H](C)C[C@H](NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1)C(=O)NCC#N 82065649 VAVFSJFNNMIWKD-WFASDCNBSA-N 493.511 3.594 30 1 JHEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1 95699525 YVSQQSPGYOWLFB-ISJBWFOZSA-N 495.664 3.882 30 1 JHEF O=c1c(/C=N/Nc2nc(N3CCOCC3)c3ccsc3n2)coc2ccc(Br)cc12 299870549 WJSCBFUVDKPEOI-LSHDLFTRSA-N 486.351 3.843 30 1 JHEF CCO[P@](=O)(CC)NCCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO 1857562960 NAGDYZXSAZXYLD-GDLZYMKVSA-N 493.274 3.669 30 1 JHEF 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466.574 3.973 30 1 JHEF C=CCN(C)c1nc(NCCc2cc(OC)ccc2OC)nc(Oc2ccc(OC)cc2)n1 82066266 TVEGQBAPFBJJSG-UHFFFAOYSA-N 451.527 3.967 30 1 JHEF O=C(Nc1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1 95874235 NGQHBJSCOWDNGO-KCHLEUMXSA-N 466.585 3.938 30 1 JHEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2)[C@H]1CO 95877867 ITLFMQBSLYZRMN-DNRSQYFGSA-N 459.571 3.788 30 1 JHEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)OCC2CCC2)CC1 220995582 JKBFSDGCOOBOEM-UHFFFAOYSA-N 454.506 3.506 30 1 JHEF Cc1cc(S(=O)(=O)NC(C)C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895596 DPOUIAIXYOVYHI-UHFFFAOYSA-N 453.391 3.699 30 1 JHEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)Nc1ccc(CN2CCOCC2)cc1 1772585712 NADOQKOZOYXMKW-UHFFFAOYSA-N 496.575 3.592 30 1 JHEF COC(=O)C[C@@H]1C(C)(C)C(=O)C=C2O[C@]3(C)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@]3(O)[C@]21C 2356341000 CSJFWPRZNAQWMC-QHSKSXECSA-N 484.545 3.802 30 1 JHEF CCCC(=O)O[C@@H]1CCC(C)=CC=C([C@H](C)C(=O)OC)C(=O)[C@@H]2[C@H](C)[C@H](O)C[C@@H](OC(C)=O)[C@]12C 2356388733 PFZIKZPNVHMBFU-PNZILASNSA-N 492.609 3.698 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@H](O)[C@]34CC[C@H]5[C@@H](C[C@@H]6O[C@@]67CC=CC(=O)[C@]57C)[C@@H]3CC[C@H]42)C1 2356480027 MXOCXQXKLBHAGC-ZLSXHTSQSA-N 468.590 3.861 30 1 JHEF N#Cc1cccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc5ccccc45)CO[C@@H]32)c1 2356847088 OTLQDZPUJPAPRP-SSGKUCQKSA-N 458.474 3.616 30 1 JHEF COc1ccc(CC/N=C(\O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2110927 VOZWTVJISAVWFI-YHAMSUFESA-N 460.534 3.800 30 1 JHEF biogenic CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccccc1F)O2 95709066 IKTXSRGHHWEIEM-IMWIBFENSA-N 496.583 3.612 30 1 JHEF O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO 95871356 XYCVTTAYPFVHRJ-CMTIAEDTSA-N 460.549 3.569 30 1 JHEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)CNC(C)(c2ccccc2)c2ccccc2)CC1 96900568 BSMSADGDBGATQD-AREMUKBSSA-N 453.590 3.652 30 1 JHEF Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CSC[C@@H]2[C@H](c2ncc[nH]2)[C@@]1(C#N)C(=O)c1c[nH]c2ccccc12 103269777 WCMQZPUOARWGHC-PDMAMLTQSA-N 494.580 3.912 30 1 JHEF COc1ccc(C(=O)C[n+]2cn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@H]34)c3ccccc32)cc1 653799622 VQAFEQIMGZJARV-IHLOFXLRSA-N 495.603 3.786 30 1 JHEF CC(C)(O)c1ccc(N2CCN(c3nnc(CC4=CC=C(F)[C@@H]5O[C@]45F)c4ccccc34)CC2)nc1 1857582797 IDHFQEDBZLLBPK-RPLLCQBOSA-N 491.542 3.979 30 1 JHEF C[C@@]1(Cc2ccc(CO)cc2)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(C(N)=NO)cc2)O1 1857754645 UBTZEFHLOWXWCC-AREMUKBSSA-N 496.560 3.977 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](CC=C6CC=CC(=O)[C@@]65C)[C@]3(O)CC[C@@H]24)C1 2356726831 XXDCTQHRVNTDTI-UTJMFECVSA-N 466.574 3.973 30 1 JHEF Cc1ccc(-n2c(=O)/c(=C/c3ccncc3)s/c2=C(/C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1 6184486 XWNAWOZROCDOIL-JQZMDCRZSA-N 476.561 3.778 30 1 JHEF C=C1CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]12C(=O)N4C 43007209 XSESDTUYLDKCBE-SBMSKKJDSA-N 475.589 3.601 30 1 JHEF biogenic CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C#N)cc2)cc1)Cc1ccccc1 66128887 IRNSOCPFYCTWTA-UHFFFAOYSA-N 490.629 3.677 30 1 JHEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccc(F)c1)O2 95699801 RCBFPFDKOMXSAW-RLSLOFABSA-N 467.585 3.580 30 1 JHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CC[C@H](C(=O)OC(C)(C)C)C3)c2)cc1 113409248 WUTMXGJPPOEWML-IBVKSMDESA-N 474.601 3.957 30 1 JHEF COc1ccc2c(c1OC)OCc1sc(N/N=C(/Cc3ccccc3[N+](=O)[O-])C(=O)O)nc1-2 169348610 LRMGOHKZJYHHKE-QRVIBDJDSA-N 470.463 3.723 30 1 JHEF CN(C)CCCO/N=C/c1cccc2nc3c(nc12)-c1ccccc1/C3=N\OCCCN(C)C 653687103 ORESQGSIEKQQRF-QFFZIDTCSA-N 460.582 3.633 30 1 JHEF COc1ccc2c(c1OC)[C@H](c1ccc(OC[C@@H]3CO3)cc1)N(C(=O)c1ccccc1N)CC2 963144465 SRRHXRQKQWGDFI-NLFFAJNJSA-N 460.530 3.852 30 1 JHEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@@H]12 2356506116 BVHUFJCFOXAURN-HKODNXKKSA-N 476.566 3.899 30 1 JHEF CN[C@]12CN3[C@H](C)CCC[C@@H]3C[C@@H]1C(C)(C)[C@]1(C2)C(=O)Nc2c(C(=O)[C@H]3OC3(C)C)cccc21 2356714775 JOCIDHKWKYUOII-ICBSKNLDSA-N 465.638 3.888 30 1 JHEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccccc1 2356745789 XHRJCMVVIQIIGO-JTBJEZDUSA-N 466.574 3.646 30 1 JHEF Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1cccc(Br)c1 13475466 YNZAYNCLBCHWGK-UHFFFAOYSA-N 478.394 3.628 30 1 JHEF C=C1[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@H](O)C(=O)OC)[C@]12C 101678707 GOYZKWCPWBKPIG-LBTKIVFFSA-N 486.561 3.533 30 1 JHEF CCOC(=O)[C@H](/C=N/[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12)NO 169684342 GWKNZAIXTHYDEV-QWPLBOTQSA-N 458.599 3.683 30 1 JHEF Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(F)(F)F)n2C2CC3C2)no1 219444430 OLDZFDICYSAIEQ-DVUMAKGASA-N 456.424 3.656 30 1 JHEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2cccc(F)c2)CC1 220972020 KWJQDPLVDMGJIJ-UHFFFAOYSA-N 465.508 3.740 30 1 JHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc(C(=O)O)[nH]c2c1OC 587888446 MZENQYXQVDMIIO-UHFFFAOYSA-N 461.301 3.901 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2csc(CNCCO)n2)c1 587897697 PQUPBPDNNOMNRO-UHFFFAOYSA-N 474.413 3.909 30 1 JHEF CC1=NN(c2nc(-c3cccc(Cl)c3)cs2)C(=O)/C1=N/Nc1ccc(S(=O)(=O)O)cc1 653735665 MJWHWKTUHSZVQK-HAVVHWLPSA-N 475.939 3.901 30 1 JHEF C[C@@](O)(CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857600887 JPMBMSPLKLDOCP-QGZVFWFLSA-N 480.386 3.759 30 1 JHEF C[C@]1(Cc2ccc(CO)cc2)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(C(N)=NO)cc2)O1 1857754646 UBTZEFHLOWXWCC-SANMLTNESA-N 496.560 3.977 30 1 JHEF COCO[C@@H](C[C@@]1(C)[C@@H](OC(C)(C)C)CC[C@@H](OCOC)[C@@H]1C=O)[C@@]1(O)C(C)=CC(=O)CC1(C)C 2356347739 LYRLOMVUXFXZKT-GJSFJGLESA-N 498.657 3.830 30 1 JHEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)CC(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13833201 PZCBNQVEOMYUPW-RUZDIDTESA-N 476.527 3.703 30 1 JHEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccc(F)c1)O2 95699803 RCBFPFDKOMXSAW-ZYLNGJIFSA-N 467.585 3.580 30 1 JHEF CC1(C)CC=C(c2nc(C3C[C@]4(C)O[C@](C)(C3)[C@@H](O)[C@H]4O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 96168484 KXOZGRZZTNFJJG-VTRZGGHSSA-N 491.592 3.669 30 1 JHEF CCCN1CCN(C(=O)c2c(F)cc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1 148647867 DIJVXTHTUCMDST-UHFFFAOYSA-N 490.558 3.529 30 1 JHEF CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 148979637 ICHULAQXXRJIJW-UHFFFAOYSA-N 473.552 3.599 30 1 JHEF CCOC(=O)C(=O)C[C@@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587731046 HGRVWKFOHIPFDQ-DMZKTXOQSA-N 459.315 3.760 30 1 JHEF CCOC(=O)CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894520 NIPNCQPVDUFKBD-UHFFFAOYSA-N 450.293 3.979 30 1 JHEF C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@]1(O)CCNC(=N)NC)[C@@]2(C)O 2356349337 CIZRDGRPEZQDHJ-VBDBTFDXSA-N 464.654 3.955 30 1 JHEF CC=CC=CC(=O)C1=C(O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H]([C@@]1(C)OC(=O)C(C)=C1O)[C@H]2C(=O)CCC=CC 2356627295 CXIHBIKIPKUWBP-TUXVGYACSA-N 498.572 3.775 30 1 JHEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNc3ccc4c[nH]nc4c3)C(=O)C[C@@H]1C)C2=O 2356682575 XZRNLTHHWOTISJ-APXPCNQMSA-N 481.892 3.721 30 1 JHEF CC[C@@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1cc2ccccc2[nH]1 28528103 LBJZOWAHNPGWGP-HYWYFEKYSA-N 491.613 3.941 30 1 JHEF C=CCc1c(OC[C@H](O)COc2ccc3c(=O)cc(C(=O)O)oc3c2CC=C)ccc(C(C)=O)c1O 39213239 DJSWBZGTSRYLEH-INIZCTEOSA-N 494.496 3.675 30 1 JHEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@H]2c1ccc(O)cc1 82230937 MEXIMEMGJINMEZ-APLOYJANSA-N 457.523 3.814 30 1 JHEF C=C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CNC(C)C)c4ccc(Cl)cc4)CC3)c21 95578565 XDQKFRGGLYEIJJ-WIYYLYMNSA-N 454.018 3.776 30 1 JHEF CN(c1ccccn1)S(=O)(=O)c1ccc(/N=C/[C@H]2C(=O)Nc3ccc4ncsc4c32)cc1 169685161 CIJZJIQMWHNSGZ-UPVZUOOXSA-N 463.544 3.955 30 1 JHEF C[C@H]1CN(c2ccc3c(N4C[C@H](C)N[C@H](C)C4)c(C#N)c4nc5ccccc5n4c3c2)C[C@@H](C)N1 1772621814 AHXBKJUQDDHJPI-FGYAAKKASA-N 467.621 3.886 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC(=O)[C@@]32C)C1 2356459479 NEZZSDGIVRKJEM-RWULAFDYSA-N 470.606 3.928 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32C)C1 2356682784 UEXBVTCXVKSQTD-PNLLZJFPSA-N 468.590 3.560 30 1 JHEF COc1cc(C=NN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)ccc1O 2356741776 QMJFEILZNAYXQM-AJTFRIOCSA-N 480.524 3.601 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@@H]2CO[C@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@]2(O)[C@]43C)C1 2356825447 HSHWOYWADZDONP-LGDRJKPKSA-N 468.590 3.622 30 1 JHEF COc1ccc(S(=O)(=O)N(Cc2ccc(CN(C)C)cc2)c2c(C)cccc2C(=O)NO)cc1 26751530 LYVGWVHFXOYMDJ-UHFFFAOYSA-N 483.590 3.580 30 1 JHEF CCN(CC)C(=O)OC1=CC2=C3c4ccc(OC(=O)N(CC)CC)cc4OC[C@@]3(O)CC2=CC1=O 45357266 UBURAFOHOUJFJG-SANMLTNESA-N 482.533 3.679 30 1 JHEF C=C[C@H](C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 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SMOWMBLPGOGZBI-VHZGNRGISA-N 488.665 3.925 30 1 JHEF C=C(C)CC1=C(OCC(=O)NCCCN(C)C)C=C[C]2C1=C1C=CNc3c1n2c(=O)c1ccccc31 2356872553 AJGJVVKTOJGJCP-UHFFFAOYSA-N 483.592 3.963 30 1 JHEF NC(=O)c1ccc(N/C(=N\C(=O)c2ccccc2)NC(=O)c2cccc(C(F)(F)F)c2)cc1 27093246 HFTDIAVMLJYHSA-UHFFFAOYSA-N 454.408 3.843 30 1 JHEF N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCN(CC4CCCCC4)C3)c2)c1 45322168 OKTYMTYATHKOHQ-QHCPKHFHSA-N 466.607 3.743 30 1 JHEF CCCCO[C@@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 82199051 VPZIAQNZYUYZHR-RPWUZVMVSA-N 463.578 3.624 30 1 JHEF Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(cccc3[N+](=O)[O-])C2=O)c1 169334573 KETGPIPAOWUXRV-UHFFFAOYSA-N 477.498 3.893 30 1 JHEF CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1 201061412 PPCTYYSLBWDGHQ-UHFFFAOYSA-N 466.545 3.618 30 1 JHEF CC1(C)C(=O)CC[C@@]2(C)C3=C([C@H](O)C[C@@H]12)[C@@]1(C)C(=O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 257491414 NEYFZTSOEPMHGQ-FKFNQWHWSA-N 456.579 3.729 30 1 JHEF endogenous,in-man O=C1NC(=N/N=C/c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)S[C@@H]1CCO 1857579415 YBOGENJFIUFORX-ZTBJCTOSSA-N 457.353 3.901 30 1 JHEF COc1ccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nn1 1857584567 HNIYTOBAYKMWES-UHFFFAOYSA-N 465.460 3.935 30 1 JHEF CC1=C[C@@H]2C[C@H](C)CC[C@@H]2[C@](C)(C(O)=C2C(=O)[C@H](CO)N(C)C2=O)[C@H]1C=CC=CC[C@@H](C)O 2356496162 RUDFCMBSRYCHQQ-GVAHPLMNSA-N 457.611 3.719 30 1 JHEF CC(C)[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 2356563667 LTZTXAMQQZBEQH-KZYMGSOISA-N 460.615 3.908 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CCC5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356589443 YHMVRRUFILAGLJ-MEZCUPPISA-N 470.606 3.543 30 1 JHEF CCc1cccc(N/C(S)=N\N=C/c2cn(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1 15974104 NRVGQEGJOVOVGX-XYGWBWBKSA-N 499.662 3.976 30 1 JHEF C#CCNC(=O)c1ccc(-c2ccnc(Nc3cccc(CCCN4CCOCC4)c3)n2)s1 34874641 JTIYZOLSIUAEJU-UHFFFAOYSA-N 461.591 3.577 30 1 JHEF Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCOCC1 40566958 JVABVKOLMLLNEF-LHLOQNFPSA-N 469.339 3.823 30 1 JHEF CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95699181 PHGHLRYDNLHADC-VMODYCNZSA-N 498.689 3.985 30 1 JHEF CCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccccc4C)C[C@H]23)cc1 95874188 QODSYKNYOOXNKC-RGSZASNESA-N 466.647 3.760 30 1 JHEF CCCC#Cc1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccccc4F)CCCCN3[C@H]2CO)cc1 95874738 LGCIZDZJZUDGJK-USZFVNFHSA-N 470.610 3.591 30 1 JHEF 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@]3(O)CC[C@]12C 257532573 RLODFSODJNFIMP-YXHUTTTGSA-N 460.655 3.934 30 1 JHEF endogenous,in-man C=C(C)[C@H](C[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@@H]2C(=C)[C@@H](O)CC=C(C)CC[C@H]12)OC(C)=O 2356610463 LPJHIUFOAPXTGH-GHBIRHKFSA-N 476.566 3.899 30 1 JHEF C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H]([C@H](O)C(=O)OC)[C@@]21C 36385226 GOYZKWCPWBKPIG-AQPRJBFRSA-N 486.561 3.533 30 1 JHEF C/C(=N/OCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1 38172173 PFBHRRFZYBILFE-HNGLDHCOSA-N 457.446 3.833 30 1 JHEF COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CCOCC1 49113056 FWAOTUPZXQMHPH-IWIPYMOSSA-N 464.518 3.708 30 1 JHEF C#CCOc1ccc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1 223526470 IVLBKNZKOKOKBT-JXFKEZNVSA-N 468.382 3.505 30 1 JHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(=O)(=O)NC(C)(C)C 587896121 LGWDZDPPTUGKLP-UHFFFAOYSA-N 483.417 3.789 30 1 JHEF C=CCc1cc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)ccc1OC 963665743 IWLZCUYQULXQPN-KLJDGLGGSA-N 486.568 3.627 30 1 JHEF O=[S@@](CC#Cc1cccnc1C#CCO[C@@H]1CCCCO1)c1c(F)c(F)c(F)c(F)c1F 1857759754 OEUSQGCBVMIUGO-FTDQSSOUSA-N 469.431 3.831 30 1 JHEF COc1ccc([C@]23C(=O)Oc4cc(O)cc(c42)C(=O)C(=C2C=CC(=O)C=C2)c2c(O)cc(O)cc23)cc1 2356430334 RZDKEMYCCDWNIA-GDLZYMKVSA-N 494.455 3.710 30 1 JHEF C=C(C)[C@H](O)Cc1c(OC)c(O)cc2oc3cc(OC)c(C=CC(C)(C)O)c(O)c3c(=O)c12 2356725060 HVIZKSKUHGFSEF-OAHLLOKOSA-N 456.491 3.638 30 1 JHEF C=C(C)[C@H](O)[C@H](OC(=O)c1c(OC)ccc2ccc(=O)oc12)c1c(OC)ccc2ccc(=O)oc12 13398368 LJTQTAOKIUKBDS-WIOPSUGQSA-N 478.453 3.752 30 1 JHEF biogenic CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cn1 25975798 XQALQHQIKKIADV-VWLOTQADSA-N 490.629 3.766 30 1 JHEF CN/C(=N\S(=O)(=O)N1CCCCCC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 28525695 LYGRHTQELOUVEF-NRFANRHFSA-N 474.030 3.840 30 1 JHEF in-vivo CCc1ncnc(-c2ccc(C(=O)N3CCC(C(C)(C)O)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 148410377 TWXUEKQNZGLXCY-UHFFFAOYSA-N 499.615 3.715 30 1 JHEF Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(O)cc3)CC2)n1 299850948 DIMSGQIGOHTNTP-UHFFFAOYSA-N 472.549 3.978 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1S(=O)(=O)NCc1ccco1 587895365 CAHSRDLWTAPBFN-UHFFFAOYSA-N 477.369 3.775 30 1 JHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cnc1N1CCN(C(=O)OC(C)(C)C)CC1 587908997 HEWSBIPIKLURQV-UHFFFAOYSA-N 485.968 3.987 30 1 JHEF O=C1C=C(C=Cc2ccc(O)c(O)c2)[C@H]2C(=O)[C@H]1[C@@H](c1ccc(O)c(O)c1)[C@H]2c1cc(O)cc(O)c1 2356628720 CHMRNIGJIJLNNX-FICKONGGSA-N 486.476 3.825 30 1 JHEF COC[C@@H]1OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]543)[C@]12C 2356639275 KGBQVUAKJREMNK-HVUPVSGASA-N 458.551 3.857 30 1 JHEF CC(=O)OCC1=C[C@H]([C@]23O[C@]2(C)[C@@H]2O[C@@H]2[C@@H]2C(C)(C)CCC[C@]23C)O[C@@H]2C=C(C)C(=O)C[C@@H]12 2356794859 IDLXABYOYHMFDH-KYTDIRFOSA-N 456.579 3.920 30 1 JHEF CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CC3CC3)OC(=O)N2C1=O 13812876 LROUKOPTBDAQRZ-QPWFMHCRSA-N 489.572 3.507 30 1 JHEF N#C[C@H](COCc1ccc(Cl)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1 28817589 RLCMZZFDSWBVOS-FYYLOGMGSA-N 476.017 3.700 30 1 JHEF Cc1ccc([C@H](C(P(=O)(O)O)P(=O)(O)O)[C@@H](C#N)c2nc3ccccc3s2)cc1 40425325 PGUSORJLYLMOQU-CJNGLKHVSA-N 452.365 3.677 30 1 JHEF Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2cccc(Cl)c2)n1 473114115 MERYQMODDXFXFU-UHFFFAOYSA-N 456.911 3.823 30 1 JHEF COC(=O)c1cnn(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)c1C1CC1 587887589 TUHVWESRKOOHRY-UHFFFAOYSA-N 483.355 3.949 30 1 JHEF CCOc1c(C(=O)Nc2cc(C#N)cnc2N2CCC(Oc3ccc(F)cc3F)CC2)cnn1C 1857602591 OISJZZMHILMWNI-UHFFFAOYSA-N 482.491 3.664 30 1 JHEF C=C(C(C)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](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356550298 CYPKCRFYMBXYBU-JMKXSPFYSA-N 462.671 3.726 30 1 JHEF COC(=O)c1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1 103994404 VDKBLSHLHBQKNJ-JXASBELESA-N 484.508 3.814 30 3 JHEF CCOC(=O)/N=C(/NCCCc1cnc[nH]1)NCC[C@@H](c1ccc(F)cc1)c1ccccn1 4769764 FCHLOVOYNAFDOV-NRFANRHFSA-N 452.534 3.790 30 1 JHEF COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccc(C#N)cc3nc2N2CCCCCC2)c1 95583698 VZQCYQQXMJPLMZ-NRFANRHFSA-N 454.534 3.814 30 1 JHEF CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1 221875480 WQKMTXUBORNDIB-DOXZYTNZSA-N 456.522 3.870 30 1 JHEF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586945731 KTQDPBCFEBLVSN-CQSZACIVSA-N 464.469 3.886 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)cc2c(c1C(=O)O)OCCO2 587879474 QBMJGHJSWJVZLZ-UHFFFAOYSA-N 499.144 3.936 30 1 JHEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NCc3ccco3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2356734179 WXJZSOITXDMXEE-ZTFJROIOSA-N 483.605 3.563 30 1 JHEF CC(=CC[C@@]12O[C@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O)CCC1=CCNC(N)=C1 2356842949 NADYOLDYEKOKKV-NSOVKSMOSA-N 476.573 3.896 30 1 JHEF C=C1C2=C(C[C@](C)(CO)C2)C(=O)[C@@]2(CCc3c(CCO)c(C)c4c(c3O2)C[C@](C)(C(=O)O)C4)C12CC2 2356868505 XCLGFMPEENJLKA-QVKOCQLISA-N 492.612 3.791 30 1 JHEF CNC[C@H](C)CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)cc1CC1=CN[C@H](N)C=C1 2356876661 ZNCXMSWHUFTISZ-WINIVTDRSA-N 469.626 3.619 30 1 JHEF C#CCCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1 72107189 HHBMXIINDKSLMT-UHFFFAOYSA-N 465.557 3.597 30 1 JHEF Cc1ccc(/N=C(O)/C(C#N)=c2\s/c(=C\c3ccccc3O)c(=O)n2-c2ccccc2)cc1 73199786 VCSSHGGJRAAIBF-QBXYMOEGSA-N 453.523 3.704 30 1 JHEF CCCC#Cc1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccccc4F)CCCCN3[C@H]2CO)cc1 95599151 LGCIZDZJZUDGJK-RMTZWNOUSA-N 470.610 3.591 30 1 JHEF COc1cc2ncc3c(c2cc1OCc1cncs1)n(-c1ccc(C#N)cc1F)c(=O)n3C 113242235 MBUIAWFYCLENDQ-UHFFFAOYSA-N 461.478 3.932 30 1 JHEF CC#Cc1cncc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(COC2)[C@H](Cc2ccccc2)O3)c1 149276444 UZRCBYZWOAYXCE-LBNVMWSVSA-N 451.526 3.681 30 1 JHEF CCOC(=O)OC[C@@H]1O[C@H](C#Cc2ccc(Br)cc2)C=C[C@H]1OC(=O)OCC 253994827 CXKMSBTWKPLPOW-KURKYZTESA-N 453.285 3.839 30 1 JHEF Cc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)NO)cc2)cc1 473114420 NPBGZVDCOKGEEY-QHCPKHFHSA-N 456.502 3.575 30 1 JHEF Cc1c(C(=O)N2CC[C@H](N(C)C)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1cc(F)c2nn(C)cc2c1 1857579584 UOAGHSGZZDCNBF-IBGZPJMESA-N 489.530 3.660 30 1 JHEF COCCOCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13863666 WGYDIWMVEHEUEZ-UHFFFAOYSA-N 455.312 3.741 30 1 JHEF CN/C(=N\CC[C@@H](c1ccc(Br)cc1)c1ccccn1)NCCCc1c[nH]cn1 26181221 QMZXLCUZQSBSTM-FQEVSTJZSA-N 455.404 3.887 30 1 JHEF COc1cc(/C=C/C(=O)C(=CO)C(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O 101926106 DLTIBCHAKPFMTG-NXZHAISVSA-N 480.469 3.861 30 1 JHEF CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 167441521 QOMUOLVLUYYLAR-UHFFFAOYSA-N 493.970 3.720 30 1 JHEF CO[C@H]1CC(=O)C(C)(C)C2=C(O)C(=O)[C@@]3(C)[C@@H]([C@H](O)C[C@]4(C)[C@@H](c5ccoc5)C[C@@H]5O[C@]534)[C@@]21C 255196779 ASAORVRABQSVMG-ZUHXWAKRSA-N 470.562 3.713 30 1 JHEF CN(Cc1nc2c(Br)ccc(Br)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928679 GVTYRGJMNYNMIP-UHFFFAOYSA-N 484.173 3.780 30 1 JHEF CC[C@H](C)C[C@H](C)C[C@](O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@]2(C)C=C([C@H](C)CO)C(=O)C=C12 2356666534 BGVIFZCMSUQDTG-FSDZLRFESA-N 450.616 3.584 30 1 JHEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@H]5C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 2356731926 LVZNVGXDIBZHPV-VJJISEOKSA-N 496.648 3.850 30 1 JHEF C#CCN(Cc1ccc2nc(Cl)ccc2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13726101 NVGMGJLPWYCFLN-NRFANRHFSA-N 479.920 3.576 30 1 JHEF COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@@H](CO)N3)cc1 95877742 VYQURDXXTCLBOR-AQHOXQCLSA-N 488.609 3.942 30 1 JHEF S=C(N/N=C/c1ccccc1Cl)N1CCN(C(=S)N/N=C/c2ccccc2Cl)CC1 103175666 HZVFSONPIWNKOU-RNIAWFEPSA-N 479.462 3.728 30 1 JHEF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(C(=O)ON4C(=O)CCC4=O)cc1)[C@@H](C2)C3=O 587435365 FTSSADYTWAZZRP-RBTNQOKQSA-N 483.476 3.607 30 1 JHEF COC(=O)c1cc(NC(=O)c2cccc3c2C(=O)N(c2cccc(C#N)c2)C3)cc(C(=O)OC)c1 621476459 LPKGVUSQSPGRKU-UHFFFAOYSA-N 469.453 3.544 30 1 JHEF CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c(Nc4ccc(C#N)cc4F)ncnc23)CC1 1857769058 DPPIHQYPUSNOQB-UHFFFAOYSA-N 464.505 3.986 30 1 JHEF CO[C@H](C=CCCC=CC(=O)O)[C@H](O)[C@@H](C)C=C(C)C=C(C)C(=O)CCCC1CC(=O)NC(=O)C1 2356519906 SLGMSTJSVRGVPB-HRRBBWQUSA-N 489.609 3.660 30 1 JHEF CCN/C(=N/S(=O)(=O)N(CC)CC)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 28526753 ZGHTWMDBNONFFB-FQEVSTJZSA-N 462.019 3.696 30 1 JHEF in-vivo O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1 95875114 ATNKIZABRFJLDW-QQJNOOCOSA-N 457.618 3.617 30 1 JHEF NCCCCNC(=O)[C@@H](c1ccc(Br)cc1)N(Cc1ccccc1)C(=O)CCS 653700742 USRXRDQJFOSQHL-OAQYLSRUSA-N 478.456 3.694 30 1 JHEF CCOC(=O)/C=C/C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 1857768230 WISLRZADXFYSET-BUZBWCNWSA-N 494.588 3.743 30 1 JHEF COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](c4ccco4)C[C@@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@H]23 2356694138 WKFCTWCVHKIFBR-ZDVNWGIISA-N 466.530 3.743 30 1 JHEF C=C(C)C1=C(C(=O)N(C)C)C(=O)C(=NC2=C(N[C@@H](CC)c3cc(C(C)C)co3)NSN2)C=C1 2356704892 MFNGLASCTNKHPZ-KRWDZBQOSA-N 469.611 3.867 30 1 JHEF C=CCc1ccc(O[C@H]2O[C@H]([C@H](O)CCCO)[C@H](O)[C@@H](O)[C@@H]2OCCCCC2CCCCC2)cc1 2356774099 QWGLZESRFXDNMG-NIVXRMQLSA-N 492.653 3.510 30 1 JHEF COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccco1 13816689 AKKYFGCIFZHOSB-RUZDIDTESA-N 481.526 3.962 30 3 JHEF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/CCc2ccc(F)cc2)C(=O)[C@@]31C 2124821 NZRYVUZCFKOPIU-QWXGXRTQSA-N 478.524 3.939 30 1 JHEF biogenic COc1cc(C#N)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(OC)c1 29411208 GRYXLLNIHXLZBP-UHFFFAOYSA-N 482.927 3.640 30 1 JHEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2[nH]1 73386533 YNFRIRMCYNHRNW-PSXVKEBESA-N 493.629 3.629 30 1 JHEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O 82159155 WHSDCURKMYKNOO-NIXMEZJWSA-N 451.475 3.809 30 1 JHEF CCOC(=O)c1cc2c(c(-c3cccc(C#CCN(C)C)c3)n1)[C@H](CCO)N([S@@](=O)C(C)(C)C)C2 95665547 GWVPGXSETGAAGJ-IYLMVCPTSA-N 497.661 3.540 30 1 JHEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(F)cc1)O2 95702494 UXFKUSMVQQVOAL-JXQFQVJHSA-N 496.583 3.612 30 1 JHEF CCc1ccc(-c2cn([C@H]3COC4=C(Br)C(=O)C(=O)c5cccc3c54)nn2)cc1 96934605 QMHZYHYXWNJHQW-KRWDZBQOSA-N 450.292 3.956 30 1 JHEF COc1ncc(-c2ccc3ncc4c(c3n2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1 118538517 SLLBIBFUIWMXQT-UHFFFAOYSA-N 451.490 3.539 30 1 JHEF CCN1CCN(C(=O)c2ccc(-c3ccnc(C)c3C#Cc3ccc(N)nc3C)cc2F)CC1 202384352 UVDWQGREBLKZTQ-UHFFFAOYSA-N 457.553 3.659 30 1 JHEF O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(F)cc2)cn1 207812582 BPGCIZWBROSBMV-QFIPXVFZSA-N 471.389 3.565 30 1 JHEF COC(=O)C1CCN(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2C#N)CC1 587877439 KHDHKQHSRBLYOS-UHFFFAOYSA-N 484.383 3.965 30 1 JHEF Nc1ncc(I)c2[nH]cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587895569 SUGCQABXSZLQQO-UHFFFAOYSA-N 499.139 3.767 30 1 JHEF COc1cc(COc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3)cc(OC)c1 1772583402 KUWHEAHUOJJOLN-OAQYLSRUSA-N 461.584 3.938 30 1 JHEF COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2ccc(F)c(F)c2)CC1 1857561470 MVTXWYHQFDIORX-UHFFFAOYSA-N 463.488 3.815 30 1 JHEF CC(=O)O[C@@H]1CC(=O)[C@]2(C)[C@H](CC(=O)[C@]3(C)[C@@H]2CC[C@]2(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]423)C1(C)C 2356505323 AFBBIVHQSLMMLH-MJJOQOOCSA-N 498.572 3.964 30 1 JHEF COC[C@@H]1OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]543)[C@]12C 2356639277 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NGJFZHKMWSHLES-KOJNJLGUSA-N 478.582 3.547 30 1 JHEF C[C@@]1(/C(O)=N/c2cccc(NS(C)(=O)=O)c2)Cc2c(-c3cccc(C(=N)O)c3)ccnc2O1 61928269 WHTLXBZSCSNELT-QHCPKHFHSA-N 466.519 3.985 30 3 JHEF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CS)OCc1ccccc1 13475889 AAWWRIVTVSAERZ-ZEQRLZLVSA-N 476.598 3.751 30 1 JHEF CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)C)CC1 40917301 QAGVIYYHBWIDBH-UHFFFAOYSA-N 468.646 3.979 30 1 JHEF C=C1C(=O)C[C@H]2[C@H](OC(=O)C[C@](C)(O)CC)[C@@H]1[C@H](OC(=O)/C=C(\C)CC)[C@]1(C)C(=O)C=C[C@H]1[C@@H]2C 72125128 WVZXPWRJFQYUNE-CPXZFMTASA-N 486.605 3.890 30 1 JHEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@H]2c1ccc2c(c1)OCO2 82230960 BQFRVCHBFOZYTQ-YVTMLLRDSA-N 485.533 3.837 30 1 JHEF CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@@H]23)cc1 95874647 PCGQNOLHYYZLEG-HZFUHODCSA-N 480.674 3.839 30 1 JHEF Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn(C[C@@H]5CCCCO5)c4=O)cc3c2n1C(C)C 169710237 LYVLRAFNMSCCKF-QFIPXVFZSA-N 497.599 3.986 30 1 JHEF C/C1=C/CC(=O)O[C@@]23C(=O)N[C@H](c4ccccc4)[C@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/[C@H](C)[C@H](C)C1=O 255264202 SCJKLOHHZZXTBT-HFIKVSJRSA-N 463.574 3.927 30 1 JHEF Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCC#N)c12 1772647997 SVMVYTCKKOQFMF-OAHLLOKOSA-N 482.541 3.731 30 1 JHEF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCSCC4)c(C)c3)c(F)c2)C(=O)O1 1857590769 HXFUXYBULIZPNR-HFLRGAGPSA-N 470.570 3.645 30 1 JHEF CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](O)[C@@H](CO)C[C@]3(OC(=O)C=Cc3ccccc3)C1=O)C2(C)C 2356646497 DSNVEEQAUBRQER-PDSFRSIZSA-N 480.601 3.710 30 1 JHEF C=C(C)[C@@H](O)Cc1c(OC)c(OC)cc2oc3cc(OC)c(C=CC(C)(C)O)c(O)c3c(=O)c12 2356724883 BYOPHOQVLHWXBF-INIZCTEOSA-N 470.518 3.941 30 1 JHEF O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(/O)c1ccc(F)cc1 103915794 WOPJQDIOYHFBCY-AGGMBTAESA-N 458.917 3.623 30 3 JHEF C=CCN(C)c1nccc(Nc2cc(NC(=O)c3ccnc(N4CCOCC4)c3)ccc2C)n1 28366310 YGWCRRQSSZYPEK-UHFFFAOYSA-N 459.554 3.635 30 1 JHEF CN(CC1=C[C@H]2C(=O)C(C(=O)NCc3ccc(Cl)cc3)=CN(C)[C@@H]2S1)C[C@H](O)c1ccccc1 28822486 IDYNWUYJEJOIIU-RZPFDVGOSA-N 498.048 3.593 30 1 JHEF CCCCCCC[C@@H](C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@@H](CC(C)C)NCC 34801658 RBSCETUBICKNGC-HBMCJLEFSA-N 485.735 3.660 30 1 JHEF CCCN(C)C[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95702128 ROEIGJVKUQTZMF-WATLYSKOSA-N 476.683 3.729 30 1 JHEF N#Cc1ccc(C(=O)c2nc3ccc(N4CCNCC4)nc3[nH]2)cc1-c1cncc2ccccc12 113226844 RSAQLGNUSSDKPJ-UHFFFAOYSA-N 459.513 3.685 30 1 JHEF N#Cc1c[nH]c(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C(F)(F)F)C2)c1 115172651 HSYGTUQHSWPCQM-INIZCTEOSA-N 469.393 3.943 30 1 JHEF C[C@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@@]1(O)[C@@](C)(C=O)CCC[C@]21C 199328829 DZSFRWIUFDNHQI-GYNZCFAMSA-N 452.547 3.898 30 1 JHEF CC(C)N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(C#N)c1 199681269 XECNDVLMMLYTOG-SVBPBHIXSA-N 481.662 3.906 30 1 JHEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Br 587889333 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COc1ccc2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@@]12C=CC(=O)[C@H]3c1c2c(O)c2ccccc2c1O 263590591 AFAZYEFMWKCXCB-PCOFOSGHSA-N 455.510 3.637 30 3 JHEF CNC(=O)O/N=C1\N(C)CN(c2ccccc2)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2 1641855 FGJZLEUXEXSNEM-OLFWJLLRSA-N 481.572 3.702 30 1 JHEF CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2([S@@](C)=O)O1 13760514 ICWSNAVBDKFNIV-RUWIIXOOSA-N 452.588 3.584 30 1 JHEF CCOC(=O)c1cn(C2CC2)c2cc(N3CCC4=C(C3)C(=O)[C@H](C)CS4)c(N)cc2c1=O 66112305 PPCDHCGYWKJCLO-CYBMUJFWSA-N 453.564 3.512 30 1 JHEF COc1ccccc1CNCCc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl 72318132 WZUKOFIYGZRAIC-UHFFFAOYSA-N 466.929 3.995 30 1 JHEF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCC#N 82213433 ZPRBMHWIJFSEGE-ZEQRLZLVSA-N 477.605 3.751 30 1 JHEF CCCCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 299804627 RAKXFJPKZSHKNT-LUIZVTAWSA-N 482.564 3.563 30 1 JHEF 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C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)CCC[C@@H](O)CCC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C 2356774274 UMLABRQRQZKXDI-PKDRMWDMSA-N 465.634 3.990 30 1 JHEF CCCCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 13440696 IHKCSGLIRGMLDE-UHFFFAOYSA-N 471.373 3.881 30 1 JHEF N#CN=C1N(CC2CCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCC1 13779355 AYJYRFPQZWFITE-GKQHHHCTSA-N 486.660 3.986 30 1 JHEF Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCC3)cc2)c2ccccc2n1 28382618 MCBALNMZVCCHAP-UHFFFAOYSA-N 454.548 3.962 30 1 JHEF COc1ccccc1C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)C4CCC4)CCCCN3[C@H]2CO)cc1 95877189 NRAVNVUUWRMRFK-FULLSBAXSA-N 458.602 3.646 30 1 JHEF CCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4C[C@@H]5CC[C@@H](C4)O5)c13)O2 100102163 AXZVGDDKFLBKAN-OLIZWCFKSA-N 473.533 3.699 30 1 JHEF CCCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1 103248058 OPZBDJUNLONFDN-RNPPMORTSA-N 451.958 3.546 30 1 JHEF Cc1nccc(-c2ccc(F)c(C(=O)N(C)CC3CCN(C)CC3)c2)c1C#Cc1ccc(N)nc1 202383490 ORJPQGSBYXCBPJ-UHFFFAOYSA-N 471.580 3.987 30 1 JHEF CN(Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928881 LFSDCDSNWOFAJS-UHFFFAOYSA-N 489.273 3.916 30 1 JHEF COC(=O)C(=NNc1ccccc1OC)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579544 OQXJSQIUUJPVAR-NLFFAJNJSA-N 462.458 3.762 30 1 JHEF Cc1cc2c(cc1F)[C@@]1(C[C@@]3(C)[C@@H](CC[C@]3(O)C(=O)CO)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]31)NCC2 962143793 JEPSBGVLFDVSHB-WIAHXXNSSA-N 495.635 3.909 30 1 JHEF CC[C@H](B1OC(C)(C)C(C)(C)O1)[C@]1(c2ccccn2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963549085 IVPBWUMLNRCMGB-FXJWSJNKSA-N 452.360 3.811 30 1 JHEF CC(C=CC=CC=CC=CC(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C[C@H](C)[C@@H](O)C(C)C 2356477047 VGSYJQOPVODWLY-SKPFHBQLSA-N 457.567 3.897 30 1 JHEF C[C@H]1CC[C@@H](O)C2=CC(=O)C([C@@]3(C)OC=C(C4=C[C@@]5(C)C(=CC4=O)[C@@H](O)CC[C@H]5C)C[C@H]3O)=C[C@]21C 2356814188 BYLFPDQIZSDDBN-DOGGHGQVSA-N 494.628 3.875 30 1 JHEF CC(C)C[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](CSc1ccccc1)C(=O)NO 40393166 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CGKYBZFXVQNZBL-GOSISDBHSA-N 485.264 3.774 30 1 JHEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)Nc1ccc(N2CC(O)C2)nc1 98185913 RCGOTUAUBUPFTI-UHFFFAOYSA-N 495.583 3.715 30 1 JHEF CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(NC(=O)CCCCC(=O)NO)cc3)n2)cc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c1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O 30295850 XAOMYCGKOHNYJF-QQXSKIMKSA-N 491.552 3.914 30 1 JHEF COc1cc([C@@H]2Oc3cc(/C=C/C(=O)c4c(O)cccc4O)ccc3O[C@@H]2CO)ccc1O 71296577 GKNNQNRVOQXPAQ-QKTHRAHBSA-N 450.443 3.582 30 1 JHEF CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2 95708943 QURWGNLPZZEIES-AOJNWGRGSA-N 463.622 3.831 30 1 JHEF CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccc(F)cc4)C[C@H]23)cc1 95875552 TUUMOUKTABXYBR-ZONZVBGPSA-N 484.637 3.837 30 1 JHEF O=S(=O)(c1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1 95877080 OYGJGQMEHJXORO-FCEKVYKBSA-N 478.658 3.842 30 1 JHEF C[C@H](Nc1cccc(F)c1C#N)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116738234 RQGOEIFPIMVMBJ-HNNXBMFYSA-N 464.497 3.515 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 138669011 GQHHHBATDOXAEP-WEJNEFSASA-N 470.606 3.543 30 1 JHEF C=C([C@@H](/C=C/[C@](C)(O)COC(C)=O)OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 145393841 MPJVSDYXVAGFHX-WPLMXKOXSA-N 462.583 3.595 30 1 JHEF C[C@@](CCc1ccc(OCc2ccc(F)cc2C(F)(F)F)cc1)(C(=O)NO)S(C)(=O)=O 169686462 QPMUKDHTEVLJTK-LJQANCHMSA-N 463.449 3.665 30 1 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OFCQZGCHGDRSIJ-NRFANRHFSA-N 468.483 3.689 30 1 JHEF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@@H]21 95878715 KDGAGFWVUZIURT-BUALBWRZSA-N 458.583 3.933 30 1 JHEF CO[C@@H]1CC[C@@H]2CCN(C)C(=O)CC3(CCCCC3)CN(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2 95898459 UQIOGDUGITZYBI-NQHRYMMQSA-N 497.636 3.774 30 1 JHEF COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2C(=O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@]12C 103197663 LAXWNJMDLRRQNH-WVAPQMMJSA-N 496.556 3.560 30 1 JHEF C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1O[C@H]2[C@](C)(OC(=O)CCC)CC[C@@H](O)[C@](C)(O)[C@H]1OC(C)=O 238758221 ZMJKNJOZYMKERT-WLJVIQEMSA-N 466.615 3.548 30 1 JHEF COc1ccc(Cl)cc1C#Cc1cncc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1 587908276 PJFZDILFZFWKOL-UHFFFAOYSA-N 455.942 3.836 30 1 JHEF CC1(C)OB(c2csc([C@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)n2)OC1(C)C 963200505 QXDBKGORPGPTKT-ABAIWWIYSA-N 488.724 3.803 30 1 JHEF CC1(C)OB(c2csc([C@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)n2)OC1(C)C 963200512 QXDBKGORPGPTKT-NHYWBVRUSA-N 488.724 3.803 30 1 JHEF CC(C)=CCCC(C)=CC[C@]1(O)C(=O)C2=C(C(=O)[C@]1(Cl)CC=C(C)C)C(O)=C(C)C(=O)[C@@H]2N[N] 2356831359 JOKNHNPDCSJWMJ-VANUSSGQSA-N 489.012 3.939 30 1 JHEF C=CCNc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1cccc(O)c1 4222563 JVGWDEASQYWDJJ-IGDHQNPBSA-N 471.623 3.891 30 1 JHEF biogenic COc1ccc(NS(=O)(=O)c2ccc(N/N=C\c3ccc(C(=O)O)cc3)c([N+](=O)[O-])c2)cc1 33744481 KAAUKCKMXOPQKY-XKZIYDEJSA-N 470.463 3.548 30 1 JHEF O[C@](CN1CCC(=NOCc2cccc(Cl)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F 49053044 UMWBWBSYFWBBDI-HSZRJFAPSA-N 475.927 3.766 30 1 JHEF COc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccc(C#N)cc4)cc3[C@H]21 95878728 CNSZSOIIGAOJAV-CLLDFNAGSA-N 475.570 3.772 30 1 JHEF CCO[C@@H]1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 96273794 PPMZPBIRIUZHLT-VPULJAIHSA-N 451.504 3.816 30 1 JHEF N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)NC4CCCCC4)C[C@@H]2C3)c1 101136678 CEJXTXWESVRIDW-LYPBTDJXSA-N 450.627 3.779 30 1 JHEF C=C1N[C@H](CO)Cc2c[nH]c3c([C@@H](c4c[nH]c5ccccc45)[C@@H](O)CO)ccc(c23)N(C)[C@@H]1C(C)C 169316516 REXKYKQKJNSOLG-QLPDMRKZSA-N 488.632 3.615 30 1 JHEF CCO[C@H]1C[C@@H]2C[C@@H]([C@@]3(C)[C@H](C)C[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H]3CCC[C@]43CO3)O[C@@H]2O1 238739590 NNGXCYCJTUSCQE-BCGDXVJPSA-N 480.598 3.597 30 1 JHEF C=C(C(C)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](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257401660 CYPKCRFYMBXYBU-KJWFJRJJSA-N 462.671 3.726 30 1 JHEF endogenous,in-man Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 586958329 ILIIANZTZYKOCP-UHFFFAOYSA-N 492.557 3.906 30 1 JHEF CC1=C2C(=CO[C@H](C)[C@H]2C)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@H](C(=O)O)C1=O 587851509 WYPHLDWBOCXVBX-HJHQICKLSA-N 464.331 3.856 30 1 JHEF CCOC(=O)c1cnn(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)c1C 587887588 SZVXEOWABVJZDS-UHFFFAOYSA-N 471.344 3.770 30 1 JHEF O=C(CCCCCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1)NO 1857581332 HNQOXTGAWZSHLT-OAQYLSRUSA-N 470.957 3.943 30 1 JHEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)[C@@H](O)CC[C@@](C)(O)C(=O)C=CC(C)(C)O 2356713952 XFWRHFHGJSMMOB-RBJSKKJNSA-N 488.621 3.892 30 1 JHEF CC(C)[C@H]1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N\c1cccc2c1CCNC2)NC#N 40919259 MKYCRVIUKFCFNX-HSZRJFAPSA-N 480.016 3.918 30 1 JHEF COc1cc(O)c2c(c1C(=O)NCc1ccc(Cl)cc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C 70667238 BHEXWUWLRSEJAV-XMMPIXPASA-N 469.877 3.502 30 1 JHEF COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)[C@H](C)C2)c1 82051156 MTWSKMPMSDJEED-PMRWLBESSA-N 450.579 3.619 30 1 JHEF N#Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5)C[C@@H]34)cc2)cc1 95873693 ILHQHJHNDSFDKQ-UPRLRBBYSA-N 487.625 3.839 30 1 JHEF COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)C[C@@H]2C)cc1 105381821 HORBAYPOSKXLJO-FAOQSBFBSA-N 454.611 3.731 30 1 JHEF COCC[S@@](=O)CCC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1 653735437 FOQIPEHFYNJEAL-CSWYXIRBSA-N 473.541 3.628 30 1 JHEF C/C=C(\CO)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)[C@@H]1C[C@@H]3O 1857567330 XBLLVTMPRLZIAG-DRELTQNESA-N 460.655 3.936 30 1 JHEF NC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O 95576250 XHOWYTCVGHBVEF-NRFANRHFSA-N 465.351 3.715 30 1 JHEF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3ccc(F)cc3)cc1)[C@@H]2CO 95795865 IVTDRVYWGZRYKV-OBDYRVMHSA-N 487.506 3.568 30 1 JHEF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(C#CCC(C)C)cc2)[C@@H]3CO)c1 95877311 WJFNNSWULALGOK-PKTNWEFCSA-N 496.673 3.706 30 1 JHEF CCCCCCCCCCCCCCCCOC[C@@H](COC(C)=O)O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O 147249941 UZWHSLHUBOMECU-ZLILOBPGSA-N 490.678 3.872 30 1 JHEF N#CC1(c2ccc(F)cc2)CCN(CCCNC(=O)[C@H]2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1 169716458 MSQOXVROSNKPGT-NZQKXSOJSA-N 497.521 3.619 30 1 JHEF C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@H](/C=C/C[C@@H](C)C[C@@](C)(O)/C=C\[C@H]3OC(C)=O)[C@H]1O 257489620 NAEWXXDGBKTIMN-FQFHAQCQSA-N 493.644 3.738 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCn2ccc(C(=O)O)n2)cc1 587885916 GSHDSSGAZGZFBH-UHFFFAOYSA-N 458.301 3.635 30 1 JHEF COC(=O)c1ccc([C@]2(CC#N)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962923684 FRUUUZUJOKVGRA-OZXSUGGESA-N 458.470 3.727 30 1 JHEF Cn1nccc1C(=O)C[C@@]1(c2ccnn2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963207670 RSPFKNSTPNGKQW-SQHAQQRYSA-N 450.546 3.793 30 1 JHEF CC(C)(C)OC(=O)N1CCC(C#N)(C[C@@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)CC1 963215465 BGZLNFBBOISQRX-PXDATVDWSA-N 464.566 3.980 30 1 JHEF CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)cc1 1857759047 IFKUKAGVXCPLLG-UHFFFAOYSA-N 480.565 3.559 30 1 JHEF CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@]3(CC[C@H]4[C@@H](C=C(C)C(=O)[C@@]2(OC(C)=O)C[C@H]1C)C4(C)C)CO3 2356414911 VGURNNFBBYYWJV-DYUWMNICSA-N 490.593 3.548 30 1 JHEF CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4C[C@H](O)[C@]5(C=O)CCC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 2356462959 KPDWAMLYCQWFKU-FYISWLOESA-N 472.622 3.625 30 1 JHEF CC=C(C)C(=O)OC(C)(C)[C@@]1(Cc2cc(=N)[nH]cc2CC=O)Cc2cc3ccc(=O)oc3cc2O1 2356541044 DWHHKRJFFJHFGD-HHHXNRCGSA-N 476.529 3.546 30 1 JHEF COC(=O)c1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1 103994411 VDKBLSHLHBQKNJ-BJQPZEFESA-N 484.508 3.814 30 3 JHEF Cc1noc(NS(=O)(=O)c2ccsc2/C(Cc2ccc3c(c2)OCO3)=N\O)c1Cl 13815682 UJBLJIFGPDCDRT-ODLFYWEKSA-N 455.901 3.648 30 1 JHEF COC(=O)[C@H]1C(=O)C=C(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)C[C@H]1C 40937361 IIFLVTBCMTUANQ-QVKFZJNVSA-N 461.534 3.577 30 1 JHEF CC(C)(O)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3F)nc12 223689306 VNOBMKCNJFCWAR-SFHVURJKSA-N 461.566 3.997 30 1 JHEF COC(=O)c1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(OC)c(OC)c2[nH]1 587889243 WZWXTOVUAGPOPV-UHFFFAOYSA-N 475.328 3.989 30 1 JHEF Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3cc(F)cc(F)c3)CC2)c1=O 1857604836 XADUSHGAQNQPCG-UHFFFAOYSA-N 464.472 3.835 30 1 JHEF CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O 1857624057 PJQQRNGGHIVKKV-UHFFFAOYSA-N 451.442 3.878 30 1 JHEF C=C(C)[C@@H]1COc2c(C)cc3oc4c(C[C@@H](OC(C)=O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@H]1O 2356575434 MVIYDMFZAYXAHI-QUZZAMIASA-N 482.529 3.823 30 1 JHEF CO[C@H]1[C@@H](OC(C)=O)[C@@]2(C)C3=CC(=O)[C@@H](C=CC(C)=O)[C@@]3(C)C(=O)C[C@@H]2[C@@]2(C)C(=O)C=CC(C)(C)[C@H]12 2356584607 KTWGTAQAOGDKCF-SEABVSDGSA-N 496.600 3.606 30 1 JHEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@]3(C)C(=O)C2=CN1[C@@H](CC(=O)O)C(=O)O 2356655578 HUIJYERZPWDBIF-DCFHFQCYSA-N 497.544 3.625 30 1 JHEF COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)OC(=O)[C@@H]2NC(=O)c2ccccc2)cc(OC)c1OC 66123097 YKHHVNQYMQJVBH-JTHBVZDNSA-N 479.529 3.795 30 1 JHEF CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(C)(O)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 167428945 XNIWRSMSMQKNGJ-UHFFFAOYSA-N 491.542 3.808 30 1 JHEF N#C[C@@H]1C[C@H](C(=O)NC2CC(F)(F)C2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 221871007 CZPUCPIDOSJZGJ-FHSNZYRGSA-N 476.915 3.774 30 1 JHEF C=C[C@]1(C)C[C@@H](O)[C@@H]2[C@@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@@H](OC(=O)/C(C)=C\C)C[C@@H](OC(C)=O)[C@]12C 238780330 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COC(=O)C[C@H]1[C@@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@]1(C)[C@H]23 238758759 JZIQWNPPBKFOPT-SEWXNGPBSA-N 466.530 3.743 30 1 JHEF N#CCN1CCC(n2c(=O)cnc3cnc4cc(F)c(-c5cnn(C(F)F)c5)cc4c32)CC1 1772617482 YKOZCLDGQZJVLP-UHFFFAOYSA-N 453.428 3.503 30 1 JHEF COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2S(=O)(=O)NCc2ccccc2)cc1 1857552760 VZMSIUKHXRSPSY-BUVRLJJBSA-N 479.587 3.603 30 1 JHEF C[C@@](O)(CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857612637 PFMXTJLWVVTMLT-QGZVFWFLSA-N 480.386 3.759 30 1 JHEF CCCC(=O)O[C@@H]1CCC(C)=CC=C([C@H](C)C(=O)OC)C(=O)[C@@H]2[C@H](C)[C@H](O)C[C@H](OC(C)=O)[C@@]12C 2356388732 PFZIKZPNVHMBFU-LWEBKPSJSA-N 492.609 3.698 30 1 JHEF CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccco3)CC(=O)[C@@H]3O[C@@]321 2356407336 BEAROWPOUPFNRD-DQPUETGQSA-N 468.546 3.596 30 1 JHEF C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](O)C=C2CC=CC(=O)[C@@]21C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@@H](O)O1 2356480527 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CC(F)(F)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(-c3cncc(C#N)c3)c2)cc1 1772599937 ZKLPAJFGPTXYHE-LJQANCHMSA-N 465.460 3.830 30 1 JHEF N#CCCN(CCC#N)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cccc([N+](=O)[O-])c1 82135272 MEGJYTWZUIQEBR-UHFFFAOYSA-N 499.487 3.662 30 1 JHEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccncc3)cnc2O[C@@H]1CN(C)CC1CCCCC1 95717331 BTVCLUFNXWPDPX-BCQCSXDESA-N 490.648 3.609 30 1 JHEF C=C(C)[C@H](O)Cc1c2c(c(O)c3c1O[C@H](c1ccc(OC)cc1)[C@@H](O)C3=O)C=CC(C)(C)O2 238788834 QTSXKTOAGLNANB-YFXJRYMSSA-N 452.503 3.742 30 1 JHEF C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23OC(=O)C=CC[C@@H](O)CC1 2356442028 MDJGLFFJLUGHOF-HRICTOFOSA-N 479.617 3.733 30 1 JHEF CC(C)=CCCC(C)=CC[C@]1(O)C(=O)C2=C(C(=O)[C@@]1(Cl)CC=C(C)C)C(O)=C(C)C(=O)[C@H]2NN 2356875875 ZTUAKVRMVNGJAD-XZZVZQAVSA-N 491.028 3.829 30 1 JHEF O=C(O)/C(O)=C/C(=O)[C@]1(Cc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccccc2)C1 101510112 FCMIBEDVUPBTKX-BXDIUNCMSA-N 477.966 3.590 30 1 JHEF in-vitro CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257383552 BBNQTVHCXTWVJZ-XOKDOMBNSA-N 460.655 3.887 30 1 JHEF endogenous,in-man CC1(C)C(=O)CC[C@@]2(C)C3=C([C@@H](O)C[C@@H]12)[C@@]1(C)C(=O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 257491415 NEYFZTSOEPMHGQ-QOGPDPQESA-N 456.579 3.729 30 1 JHEF endogenous,in-man CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)/C(=C\c2ccc3c(c2)OCO3)C(=O)c2ccccc21 962929681 VQUNXAKEURMLIH-QMSKISIRSA-N 452.510 3.786 30 1 JHEF N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CCN2CCCC2)CC1 1772641382 AWCXGXCOCLVOSP-UHFFFAOYSA-N 478.551 3.552 30 1 JHEF C=C(C[C@H](O)[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 2356333473 RDGFOCPOKUUIFP-JYXBTXBBSA-N 462.671 3.726 30 1 JHEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1CCS(=O)(=O)O 2356700799 ZFLKDXZNIXRFSW-RUZDIDTESA-N 489.590 3.585 30 1 JHEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NCc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 2356729315 XHCMFPDIAHSYCE-HTXRMZNFSA-N 493.644 3.970 30 1 JHEF CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@H]23)cc1 95875713 QBGGOYIGHSRUMN-PFBJBMPXSA-N 466.647 3.593 30 1 JHEF N#Cc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@@H](CO)N3)c1 95877389 YUSATHDQADNYST-CLLDFNAGSA-N 453.498 3.944 30 1 JHEF N#Cc1ccc([C@@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2cccnc2)cc1 103231708 RTVDDYYSYFIYFB-JOCHJYFZSA-N 451.452 3.848 30 1 JHEF Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN4CCC4)c3)c(=O)n12 1772602492 ITLXLQIYXORZBH-KRWDZBQOSA-N 485.617 3.883 30 1 JHEF C#Cc1ccc(=Nc2ccc(N3CCN(C)CC3)cc2OC)[nH]c1Oc1cccc(NC(=O)C=C)c1 1857548326 XUSBCYKPDREHOP-UHFFFAOYSA-N 483.572 3.906 30 1 JHEF COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3[C@H]3CCC(=O)N(O)C3=O)cc2)cc1 1857758799 OEAKPCGGFWRJFX-OAQYLSRUSA-N 451.500 3.817 30 1 JHEF FC(F)(F)CN=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C(F)(F)F)c2)[nH]1 1857770052 PLCJHAPDBYLXRZ-UHFFFAOYSA-N 483.298 3.928 30 1 JHEF CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccco3)CC(=O)[C@H]3O[C@@]321 2356407339 BEAROWPOUPFNRD-YBISVYFASA-N 468.546 3.596 30 1 JHEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1n[nH]c(N[C@@H]2CCOC2)n1 98185471 HSQRHKQSGHUXDL-JOCHJYFZSA-N 456.550 3.872 30 1 JHEF CO/N=C1\C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 103286858 HPKARYHMGKJCAR-KLBYUEFVSA-N 499.560 3.571 30 1 JHEF CCc1nccc(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 114414567 SNTLTTWHEKKERE-UHFFFAOYSA-N 457.553 3.674 30 1 JHEF C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@H]5[C@@H]76)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 299869101 UAWSAAVNIPGDKV-MNNCZOJYSA-N 462.546 3.566 30 1 JHEF COc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1I 587895546 SHJDGCDGQWMIBW-UHFFFAOYSA-N 475.113 3.712 30 1 JHEF C[C@@H](C1=CC(=O)[C@H]2[C@@H]3C[C@H]4O[C@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 49783899 XPVLMCMZMJSPIB-RRNHBVOXSA-N 468.590 3.512 30 1 JHEF COc1ccccc1/C=N/Nc1nc(S)nc(-c2cc(OC)c(OC)c(OC)c2)c1C#N 96932745 BATTWIYWAPEDFQ-WYMPLXKRSA-N 451.508 3.784 30 1 JHEF C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccccc1)C(=O)CO 118917766 SOQJPQZCPBDOMF-JPSQHVFVSA-N 496.575 3.760 30 1 JHEF Cc1cccc2nc([C@H](C)Nc3ncnc(N)c3C#Cc3cnccn3)n(-c3cccc(F)c3)c(=O)c12 219094064 YPVBRUDTANFPDW-KRWDZBQOSA-N 492.518 3.568 30 1 JHEF CCO[C@@H]1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 299859103 HMPQCFVVEJYFHQ-MBGNVJMVSA-N 457.533 3.878 30 1 JHEF COC(=O)[C@@H](N=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587881084 MLVDXKIDOQWICD-IBGZPJMESA-N 464.261 3.593 30 1 JHEF C=C1[C@H]2C[C@]3([C@@H]1O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)[C@@]4([C@@H]1N(CC)C5)[C@@H]3CC2=O 1857636661 LXAJFDNKTMXOHR-VERAEWHMSA-N 461.602 3.865 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 2356439623 XLPMOKAMOKNAMA-QZPOTZSPSA-N 468.590 3.704 30 1 JHEF COc1cccc(C=C2Oc3cc(OCC(=O)N[C@H](C(=O)O)c4ccccc4)ccc3C2=O)c1 2356747085 PJBZPMSFTHNHJD-DEOSSOPVSA-N 459.454 3.632 30 1 JHEF CCCCCCOC(=O)N/C(=N/C(C)C)NC1=NC(=O)C(=O)N1c1ccc(Cl)c(Cl)c1 28528529 XPHWMSNLYSZMTP-UHFFFAOYSA-N 470.357 3.883 30 1 JHEF CCOC(=O)[C@H]1C(=O)C=C(c2cccc([N+](=O)[O-])c2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 96932547 RUXCSTHXRKWIOH-PGRDOPGGSA-N 455.463 3.940 30 1 JHEF CC1=C(NCCCNCCC/N=C2/C(=O)c3ccccc3C(O)=C2C)C(=O)c2ccccc2C1=O 100872288 RPNWZGPCLGEIBQ-QFMPWRQOSA-N 471.557 3.926 30 1 JHEF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1Nc1ccc2nc[nH]c2c1 1772599921 XUTCWJIOUNNZFC-JOCHJYFZSA-N 498.522 3.751 30 1 JHEF COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2cccc(F)c2F)CC1 1857588997 TWUYIMACDIFJPK-UHFFFAOYSA-N 463.488 3.815 30 1 JHEF C=C(C)[C@H](O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@@H](c1ccc(O)c(OC)c1)O2 2356419903 IMLYVWIWEAZRNK-OJTSAMLISA-N 470.518 3.695 30 1 JHEF O=C(OCCCS)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1COc2ccccc2O1 13586969 KCWSUDUOKQGAMT-NZQKXSOJSA-N 451.544 3.570 30 1 JHEF C[C@@H]1C/C=C/CC/C=C\C(=N\OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1 169297644 VZVRACFMIZZMJB-HIQDQXBKSA-N 456.539 3.867 30 1 JHEF Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1I 587896069 ZUIDMGCNCPNIFI-UHFFFAOYSA-N 494.547 3.939 30 1 JHEF Cn1ccc2c(-c3cnc(OCC4CCN(CC(C)(C)O)CC4)c(C(F)(F)F)c3)nc(C#N)nc21 1772592717 TWQPRXHRKDXOAF-UHFFFAOYSA-N 488.514 3.782 30 1 JHEF CC1=CCC(=O)O[C@]23C(=O)N[C@H](c4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3C=C[C@@H](C)[C@H](C)C1=O 2356489997 SCJKLOHHZZXTBT-WADIWLLESA-N 463.574 3.927 30 1 JHEF C=C(C)[C@H](O)Cc1c2c(c(O)c3c1O[C@H](c1ccc(OC)cc1)[C@H](O)C3=O)C=CC(C)(C)O2 2356682715 QTSXKTOAGLNANB-SXSPYAJSSA-N 452.503 3.742 30 1 JHEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1C 103659970 JTAOPEGKOSXTIX-MYXKAAJQSA-N 464.562 3.538 30 3 JHEF CCc1cc(C)nn([C@@H](/C(O)=N/S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c1=O 26666653 UKUGWTYVQFDJIP-HSZRJFAPSA-N 497.573 3.901 30 1 JHEF CCCCCCC[C@@H](O)[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC 44323089 MAZXSFFMBBMGJP-VQTJNVASSA-O 453.581 3.613 30 1 JHEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)CCC(=O)OCc1ccccc1 82064875 LQLMGNUECRMLNU-GOTSBHOMSA-N 465.550 3.859 30 1 JHEF Cc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@H]21 95878714 KDGAGFWVUZIURT-RWUBSVTLSA-N 458.583 3.933 30 1 JHEF CC(C)[C@H](C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 95914487 UPQHDDLJIDVNJE-TUDJOJHYSA-N 462.671 3.870 30 1 JHEF C[C@H](N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)nc3)n2)[C@@H](C#N)C1)C1CC1 221856091 WHDFXSXMMLMNRS-AZAGILFBSA-N 461.492 3.761 30 1 JHEF C=C(C)[C@@H]1CC[C@@](C)([C@H](O)Cc2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccc(O)c(OC)c2)O3)O1 473132386 RCMQOODWNSIEOO-ZYOGIXFISA-N 470.518 3.936 30 1 JHEF C[C@H](N=c1nc(-c2cccc(C(C)(F)F)n2)[nH]c(=Nc2ccnc(C3(C#N)CC3)c2)[nH]1)C(F)(F)F 1857650060 WLTAGDRBXBZXAG-LBPRGKRZSA-N 490.440 3.946 30 1 JHEF Cc1cc(C#N)cc(C)c1Oc1nc(=NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)[nH]c2cc[nH]c12 1857773292 JRDMIUOVEAYJDY-UHFFFAOYSA-N 495.587 3.836 30 1 JHEF CN1CCCN(c2ccc(C#C[C@](C)(O)c3nccs3)cc2Nc2ncnc3[nH]ccc23)CC1 1911582810 ZOGXQXXAXIZDKS-VWLOTQADSA-N 473.606 3.559 30 1 JHEF C=C(CC[C@H](C)[C@@H]1[C@H](O)[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 2356306842 SVUNQLBVSKAGOZ-HNROFSKJSA-N 464.687 3.520 30 1 JHEF CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@H](C)C(=O)[C@@H](C)[C@H](O)CC(=O)O1 2356640315 XBRMHTMQENGRNB-YVNXSAKRSA-N 479.639 3.697 30 1 JHEF C#Cc1ccc([C@@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@H](OCC)[C@H]2CCCO)cc1 13634766 WOEWRTWVEOTDBF-VWYPKUQYSA-N 488.628 3.761 30 3 JHEF C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(CCC2=CCCCC2)C1=O 199743631 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482.882 3.976 30 1 JHEF COC1=C2C[C@@]34C[C@@H](C)O[C@]3(OC)C(=O)c3c(O)cc5c6c3c4c2c2c(c(O)cc(c26)OCO5)C1=O 5707050 YZWDBRLJCPTGGZ-MKOFOEGOSA-N 488.448 3.676 30 1 JHEF COC(=O)[C@]12C(=O)[C@@H](C)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@]12C 82123233 GRBXNADBNJGZRK-AJCKVLOYSA-N 486.605 3.869 30 1 JHEF CCCN(C)C[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95702134 ROEIGJVKUQTZMF-CZSZKKDXSA-N 476.683 3.729 30 1 JHEF CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)OCCCO4)c(C)c2)c1C#Cc1ccc(N)nc1 167399874 PIMGELZVLVNZAP-UHFFFAOYSA-N 497.599 3.761 30 1 JHEF COc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2OC(=O)N2CCOCC2)[C@@H](C#N)C(=N)O3)cc1 169691006 XDCJWKWIHFHVFZ-UYAOXDASSA-N 473.489 3.558 30 1 JHEF N#C[C@H](Cc1ccc(C2CCN(Cc3ccccc3)CC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 220832933 SQFBEZWDNANXIK-SFIUMABJSA-N 460.597 3.897 30 1 JHEF C=C[C@@]1(C)CC(=O)[C@@]23O[C@@H](c4ccccc4)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](O)[C@@]2(C)O1)[C@]43C 299823151 KJFOFMVJVJAORO-TYWIGYSASA-N 456.579 3.710 30 1 JHEF O=C(O)Cn1nc(C(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C1CC1 587892235 OFTNUYOPTFJRAT-UHFFFAOYSA-N 456.276 3.800 30 1 JHEF CC1(C)OB(c2cnc3c4c2[C@]2(C[C@H](OCc5ccc(CN)cc5)C25CCC5)N3CC4)OC1(C)C 963271440 UCOLGZPKJXEVBT-DWACAAAGSA-N 473.426 3.570 30 1 JHEF CCCCCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356318515 XZSVYVIYKBHVMV-XHBRPODHSA-N 460.611 3.913 30 1 JHEF CCCCCCCC(=O)CC(=O)C=C(CO)c1cc(OC)c(O)cc1CC1=CN[C@H](N)C=C1 2356842558 MVRLINWNABZAEE-SANMLTNESA-N 456.583 3.536 30 1 JHEF COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)nn(-c3ccc(C)c(C)c3)c2O)cc1 13483056 NPMQQPZLEBASQD-MZJWZYIUSA-N 492.561 3.853 30 1 JHEF COCCOc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OCCOC 13554014 BTBPPLGKNLXRGR-UHFFFAOYSA-N 483.521 3.926 30 1 JHEF CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cccnc4)n(C)n3)cc2C(F)(F)F)CC1 95585572 NWKLIKWHLFEAFY-UHFFFAOYSA-N 497.525 3.625 30 1 JHEF Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1 299859100 VYYSZAXRETVINX-UHFFFAOYSA-N 455.522 3.791 30 1 JHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C1=C(NC(=O)C1(C)C)c1ccccc12 587788960 AWTNFIYLBUZAAY-BSNNYGBQSA-N 455.327 3.816 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCOCC2)c(Cl)c1 587880503 OPQICGYGWJRXKE-UHFFFAOYSA-N 465.764 3.830 30 1 JHEF Cc1cc(C)cc(C(=O)N(CCC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)c1 1857561098 ZDCXCXWGPDCDLY-UHFFFAOYSA-N 459.546 3.771 30 1 JHEF COc1ccc(OC2CCN(c3ccc(C#N)cc3NC(=O)c3cccn(C)c3=O)CC2)c(F)c1 1857619809 MKZNIKDMUSGBLB-UHFFFAOYSA-N 476.508 3.705 30 1 JHEF C[C@@H](N=c1nc(-c2cccc(C(C)(F)F)n2)[nH]c(=Nc2ccnc(C3(C#N)CC3)c2)[nH]1)C(F)(F)F 1857767287 WLTAGDRBXBZXAG-GFCCVEGCSA-N 490.440 3.946 30 1 JHEF Cc1ccc(N2CCN(c3ccc(/C=N/Nc4ccc(S(N)(=O)=O)cc4)cc3)CC2)c(C)c1 1857774223 SQXUZKQPTDIYDY-OVVQPSECSA-N 463.607 3.723 30 1 JHEF C[C@H]([C@@H]1C[C@@]2(C)O[C@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C(=O)CC[C@@H](O)[C@@H]1C[C@H]3O 2356489616 DGMHVWLIESGCSH-OBFAREMBSA-N 474.638 3.655 30 1 JHEF 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3.747 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c(C(=O)N(CCO)Cc2ccccc2)c1 587888088 GBWYIKCWXXXTGP-UHFFFAOYSA-N 484.383 3.667 30 1 JHEF COc1ccnc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)n1 1857534754 UVCSMPSNQBFZPZ-UHFFFAOYSA-N 465.460 3.935 30 1 JHEF C=C1[C@H]2[C@H](O)C[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@]21C 2356403792 UWSTWBSIAFNJHH-CTFNYYKQSA-N 486.561 3.533 30 1 JHEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C=C[C@@H](O)C(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356583551 XLUAFUWMFZEETH-RUNJHFNWSA-N 460.655 3.646 30 1 JHEF COc1cc2c(cc1O)CC#C[C@]1(CC[C@H](CCCC[C@@H]3CCC(=O)C[C@@H]3O)C[C@H]1O)C(=O)CC2 2356655601 IHQUKUMGEOCMSH-WEDCRIFUSA-N 482.617 3.900 30 1 JHEF CC(=CC[C@]12O[C@@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O)CCC1=C[C](N)NC=C1 2356824377 COEAIKHVRUWERQ-KAYWLYCHSA-N 461.538 3.667 30 1 JHEF CN1CC[C@@H](N(C)c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1 13676340 BDSZVNUUBYFZNJ-RUZDIDTESA-N 473.621 3.566 30 1 JHEF 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O=S(=O)(c1ccc(F)cc1)N1CCOc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 1857639873 REOZCXVKAAJOFL-UHFFFAOYSA-N 459.339 3.726 30 1 JHEF COc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3ccc(/C=C/C(=O)NO)cc3)c2)cc1 1857760547 SLQMIYBDKPSYGO-YIXHJXPBSA-N 476.510 3.637 30 1 JHEF C#CCN(C)C(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 2356321490 SUNXMVAVXSLRID-QJHFNJIPSA-N 458.649 3.769 30 1 JHEF COC(=O)C[C@@H]1C(C)(C)C(=O)C=C2O[C@]3(C)C4=CC[C@H]([C@@H]5CC(=O)O[C@@H]5O)[C@]4(C)CC[C@H]3[C@]21C 2356541104 OMQPPMLUESHMJZ-NHRYSXIPSA-N 472.578 3.698 30 1 JHEF COc1c2occc2c(OC)c2c(=O)c(S(=O)(=O)/N=C(\O)Nc3ccc(Cl)cc3)coc12 1639093 JZAAKSWCNUGBMT-UHFFFAOYSA-N 478.866 3.925 30 1 JHEF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(C#N)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O 13473827 AGBHMLBESIBWTI-LVEBQJTPSA-N 486.480 3.795 30 1 JHEF CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@H](S)CCS 36757858 ALOQRLGFDCPDSP-ZWKOTPCHSA-N 470.682 3.597 30 1 JHEF CCCCC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]21C 253849905 FEROCCAEIIKMJT-HUOHHHBRSA-N 476.585 3.637 30 1 JHEF C=CCNc1sc(C(C)=O)c(N)c1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 299831618 RBTDXMDBLZZZNC-UHFFFAOYSA-N 489.579 3.789 30 1 JHEF CCN(CC)c1cccc(C#Cc2cc(O[C@@H](C)COC)cc(C(=O)N=c3ccn(C)[nH]3)c2)c1 473124804 PJSFOJZUAHBGIV-FQEVSTJZSA-N 460.578 3.754 30 1 JHEF C=CCNS(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587608988 UECVHWVOYHTUCT-QPPBQGQZSA-N 451.500 3.734 30 1 JHEF CCOC(=O)C1=C(N)Oc2ccc(C#Cc3cc(Cl)ccc3OC)cc2[C@H]1[C@H](C#N)C(=O)OCC 587909550 YZFKPTXXAZKQEA-UGKGYDQZSA-N 494.931 3.661 30 1 JHEF CCOC(=O)[C@@]1(c2ccc(F)c(C#N)c2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963201120 YCTBHHQKEUAIOB-QRWLVFNGSA-N 470.806 3.775 30 1 JHEF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@@H]3C3=CCOC3=O)[C@]12C 2356405044 FENHDBVHIMEZFZ-YFDDNMBWSA-N 468.590 3.932 30 1 JHEF COC(=O)C[C@@H]1C(C)(C)C(=O)C=C2O[C@]3(C)C(=C[C@H](O)[C@]4(C)C3=CC(=O)O[C@H]4c3ccoc3)[C@@]21C 2356474479 SUYVEZSYECIOFJ-IUKHIGLRSA-N 482.529 3.578 30 1 JHEF N#Cc1cccc(CN2CCN3C(C(=O)Nc4cccc(C(F)(F)F)c4)=COC3=NC2=O)c1 205235333 MMPOFDLGAADTGU-UHFFFAOYSA-N 455.396 3.681 30 3 JHEF COc1ccc(/C=C2\COC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC 84670445 HUQNITJXKPSNMM-JYFOCSDGSA-N 456.491 3.805 30 1 JHEF CCOC1=CC(=O)c2c(cc(C)c(-c3c(C)cc(O)c4c3C(=O)C(OCC)=CC4=O)c2O)C1=O 85944791 LYEIENYSAVCDRP-UHFFFAOYSA-N 462.454 3.980 30 1 JHEF CCOC(=O)[C@@H]1[C@@H](c2ccc(C#N)cc2)c2c(c3ccccc3oc2=O)O[C@]1(O)C(F)(F)F 95559009 UIEPMZAZUDYVRN-ZJBJCVSYSA-N 459.376 3.619 30 1 JHEF N#Cc1cc(F)c(NC(=O)C2=NOC3(CCN(c4nc(-c5ccccc5)no4)CC3)C2)cc1F 95577617 NORKIELCZLVWEV-UHFFFAOYSA-N 464.432 3.640 30 1 JHEF CC(C)c1cn([C@H]2C[C@@H]3O[C@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(C#CC3(O)CCCC3)cc2)nn1 95795949 YSHHTZLUQIDHPT-ZZMHRXRUSA-N 493.648 3.929 30 1 JHEF N#Cc1cc2cnc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2n(C2CCCC2)c1=O 103269266 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2356728596 OLACLXTZQVYOIP-BYEHBYGOSA-N 454.563 3.938 30 1 JHEF COc1cc2c(cc1OC)[C@H]([C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)CC2 13444232 HIBPIVPWRILCNY-QFUCXCTJSA-N 468.575 3.573 30 1 JHEF COc1ccc(-[n+]2noc(O)c2/C=N/n2c(S)nnc2[C@@H](C)c2ccc(CC(C)C)cc2)cc1 84708531 FPWNREKBZYWVSL-INIZCTEOSA-O 479.586 3.778 30 1 JHEF CNCc1cc(O)cc2c1C[C@H]1CCC[C@H](C1)[C@]13C[C@@H]4CC[C@@H](CO)[C@](N)([C@@H]1C#CC2)[C@@H]4C(C)(C)O3 85543032 NMECZOWOVQOEIN-SYOUKFJYSA-N 492.704 3.920 30 1 JHEF biogenic,in-vitro COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95665948 AHQYKPATUFYNTP-ZWEKWIFMSA-N 459.590 3.913 30 1 JHEF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 586952092 BVPHOWNJRVGEAC-SFHVURJKSA-N 489.985 3.941 30 1 JHEF COc1cc2c3c(c1)O[C@](c1cc(C#N)c(=O)n(C4CC4)c1)(c1cc(F)ccc1O)[C@@H](C2)C3=O 587427919 JWCVEKCPIKCAGR-RXFWQSSRSA-N 458.445 3.599 30 1 JHEF COc1ccc(N/C(C)=C2/C(=O)c3ccccc3[C@]23NC[C@H]2CC(=O)N(C)c4cccc3c42)cn1 963022432 JDBZYQKUFOPKPN-FYVXFQCASA-N 466.541 3.970 30 1 JHEF Cc1cc(C#N)cc(C)c1Oc1nc(=NC2CCN(Cc3cccc(C(N)=O)c3)CC2)[nH]c2c1CCC2 1857535655 YBIKSRSYJNSJSA-UHFFFAOYSA-N 496.615 3.843 30 1 JHEF C[C@H](N=c1nc(-c2nc(C(F)(F)F)cs2)[nH]c(=N[C@@H](C)C(F)(F)F)[nH]1)C(F)(F)F 1857766263 HMRKPTGJADCEIY-WHFBIAKZSA-N 454.322 3.583 30 1 JHEF CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)S[C@]1(C)c1ccccc1 1857768208 RDXSBMACKLCYOT-NYXAKURHSA-N 467.532 3.894 30 1 JHEF C=C[C@H](CCCCC)[C@@H]1C(=O)NC(=O)[C@@H]1C(=O)[C@@H]1C(C=CC)=C[C@H](O)[C@@H]2C[C@H](C(=O)O)C[C@@H](C)[C@H]12 2356841278 NGMGILOEGZKPMC-HVOOHNNCSA-N 485.621 3.683 30 1 JHEF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCc1ccc(C)cc1 26978274 PBDFVJWCGWWBLQ-WYBYGJTBSA-N 495.535 3.939 30 1 JHEF CC1(C)O[C@H](CO[P@](=O)(OCCSC(=O)C(C)(C)C)Oc2ccccc2)[C@H](C(=O)NO)O1 64361697 IHMRKEURULRPKF-JDEFPPCYSA-N 491.499 3.538 30 1 JHEF COc1cccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(C#CCC(C)C)cc4)[C@@H]3C2)c1 95600593 WJFNNSWULALGOK-KCHLEUMXSA-N 496.673 3.706 30 1 JHEF CCCCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2OC)CC1 148682813 CRMCETCPMDFMLH-UHFFFAOYSA-N 498.631 3.650 30 1 JHEF C=C1OC2=CC(=O)C(C)(C)[C@@H](CC(=O)OC)[C@@]2(C)[C@]12C[C@@H](O)[C@]1(C)C2=CC(=O)O[C@H]1c1ccoc1 685935423 AODYSYKOHYKFBI-CAJIDQGZSA-N 482.529 3.784 30 1 JHEF biogenic,in-vitro O=C(/C=C/c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc2)cc1)NO 1857585533 CUVPUZDWSZPSAG-ZHSJKAEUSA-N 468.513 3.666 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@]2(O)[C@]43C)C1 2356825446 HSHWOYWADZDONP-KOZSNKDFSA-N 468.590 3.622 30 1 JHEF CC(C)=CCCC(C)=CC[C@]1(O)C(=O)C2=C(C(=O)[C@]1(Cl)CC=C(C)C)C(O)=C(C)C(=O)[C@H]2N[N] 2356831358 JOKNHNPDCSJWMJ-LZYPDUGYSA-N 489.012 3.939 30 1 JHEF CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2cn(CC(C)C)c3ccc(OC)cc23)C(=O)O)cc1 35953234 FFAABIRLPNWOLW-DEOSSOPVSA-N 498.601 3.682 30 1 JHEF CCc1nccc(-c2ccc(C(=O)N3CCN(C)[C@@H](C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 202386575 UVFPZBRZHZYFOV-SFHVURJKSA-N 457.553 3.603 30 1 JHEF COc1c(I)ccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895223 MVPPUCLOLUVWEF-UHFFFAOYSA-N 475.113 3.712 30 1 JHEF CN1CCN(c2ccc(/C=C/C(=O)/C=C(O)/C=C/c3ccc(N4CCN(C)CC4)cc3)cc2)CC1 653792984 KOFRWDMLZOLYGQ-XIIKBWDRSA-N 472.633 3.928 30 1 JHEF CC(=CC[C@@]12O[C@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O)CCc1cc[nH]c(=N)c1 2356310819 NWHGEAFRMBQAAA-SVBPBHIXSA-N 460.530 3.836 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@H](O)[C@]34CC[C@H]5[C@@H](CC=C6[C@H](O)C=CC(=O)[C@@]65C)[C@@H]3CC[C@H]42)C1 2356347804 NPWKXUHEDUPUNP-XGFOHSIQSA-N 468.590 3.621 30 1 JHEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCc3cccn3C(C)C)C(=O)[C@]12C 2356659506 GYPQOPZVFNZBCO-AREMUKBSSA-N 464.518 3.741 30 1 JHEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)Cc1cccc(Br)c1 3821413 JWMPXBOGHZXFKD-KXBFYZLASA-N 461.381 3.831 30 1 JHEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)CNC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13833192 PAFZUJLYGPQSHD-VWLOTQADSA-N 475.543 3.756 30 1 JHEF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1 95873195 KPDWREOAMOYEAX-IARZGTGTSA-N 496.648 3.981 30 1 JHEF O=C(O)Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1[N+](=O)[O-] 587878178 QDFGHBBZWNNSTE-UHFFFAOYSA-N 455.681 3.893 30 1 JHEF C#CCN(C)C(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356321489 SUNXMVAVXSLRID-JVBRECKFSA-N 458.649 3.769 30 1 JHEF C[C@H]1CC[C@@H](O)C2=CC(=O)C([C@@]3(C)OC=C(C4=C[C@]5(C)C(=CC4=O)[C@@H](O)CC[C@H]5C)C[C@H]3O)=C[C@]21C 2356814190 BYLFPDQIZSDDBN-VFJVUARASA-N 494.628 3.875 30 1 JHEF CC1=C(C)C(=O)O[C@H]([C@H]2CO[C@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@]2(O)[C@]43C)C1 2356825445 HSHWOYWADZDONP-DZXFSQDRSA-N 468.590 3.622 30 1 JHEF NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O 95576249 XHOWYTCVGHBVEF-OAQYLSRUSA-N 465.351 3.715 30 1 JHEF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncccn2)cc1C#N 95582219 WYFDKDQUJGPRLP-UHFFFAOYSA-N 466.910 3.995 30 1 JHEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(F)cc1)O2 95710472 VBIWLQZPYPAUOT-WZOHSFFVSA-N 467.585 3.724 30 1 JHEF COc1ccc(CNc2ncnc3c2CN(c2ccc(Br)cc2C#N)CC3)cn1 148695018 VFJLLZUKLXBDGQ-UHFFFAOYSA-N 451.328 3.689 30 1 JHEF N#CC1CN(S(=O)(=O)NC(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1 216245813 LMBIVCQTPOGPTR-UHFFFAOYSA-N 487.597 3.728 30 1 JHEF COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccco4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23 238759402 WKFCTWCVHKIFBR-NXFJXANFSA-N 466.530 3.743 30 1 JHEF C=CCOC(=O)CC[C@H](NC(=O)[C@@H](CCC(F)(F)F)Cc1ccc(O)cc1)C(=O)OCC=C 6019733 FCCQYWHOGVQTDS-HKUYNNGSSA-N 471.472 3.617 30 1 JHEF COc1cccc(-c2cc(C#N)c(=O)n(C)c2CO[C@H](c2ccc(C#N)cc2)c2cncn2C)c1 13587380 RCFIBNPHKRATBK-AREMUKBSSA-N 465.513 3.844 30 1 JHEF C=CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@@H]1O 27518090 GRVFBUGOGFXMHS-KAPZOZIZSA-N 494.632 3.840 30 1 JHEF CN(C)c1ccc(C(=O)N[C@H](CCCCCC(=O)NO)C(=O)N[C@@H]2CCCc3ccccc32)cc1 35079648 NRSVCAWWQAENEE-DNQXCXABSA-N 480.609 3.501 30 1 JHEF CN(C)CCCNC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 40867237 YVUDJQPCWZYLTL-CSKARUKUSA-N 496.409 3.872 30 1 JHEF CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCC(N)=O 40936831 VAWRVYSDUDQVTO-UHFFFAOYSA-N 472.549 3.579 30 1 JHEF CC(C)CC#Cc1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccc(F)cc4)CCCCN3[C@H]2CO)cc1 95875557 TUUMOUKTABXYBR-PVHODMMVSA-N 484.637 3.837 30 1 JHEF N#C[C@@]1(C(=O)c2c[nH]c3ccccc23)[C@@H](c2ncc[nH]2)[C@H]2CSCN2[C@]12C(=O)Nc1ccccc12 103269795 NXTVVPAHENBCFB-YTFNCPKPSA-N 480.553 3.604 30 1 JHEF Cc1nc(-c2ccccc2)ncc1C(=O)N[C@@H](CCCCN)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1 170116005 FYGIOTHHUVQGFO-NHPGZMOWSA-N 476.430 3.947 30 1 JHEF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(C#N)cc(Br)c2[nH]1 586964317 ADYRUZKUJSKZCH-UHFFFAOYSA-N 457.361 3.654 30 1 JHEF C[C@]1(O)C[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@H](CC[C@@H]3O[C@@]32C)[C@]1(C)C=CC1=CC(=O)OC1 2356585572 UTFOXFCPWDBJJN-DSSDMSAMSA-N 452.547 3.986 30 1 JHEF CC(C)c1ccc(S(=O)(=O)/N=C(\O)[C@@H](c2ccc3c(c2)OCO3)n2nc3c(cc2=O)CCC3)cc1 26668517 BWKIMMGYUTXUFD-XMMPIXPASA-N 495.557 3.519 30 1 JHEF CS(=O)(=O)/N=C(\O)c1c(-c2ccc[nH]c2=O)c2c3c(ccc2n1Cc1cc(F)ccc1F)CCO3 43196431 GPKCKCQUVBOYCV-UHFFFAOYSA-N 499.495 3.522 30 1 JHEF in-vitro Cc1cn([C@H]2CCCN(Cc3cccc(Oc4cccc(Cl)c4)c3C#N)C2)c(=O)[nH]c1=O 169325528 FFRNECQFQKMSGA-IBGZPJMESA-N 450.926 4.000 30 1 JHEF CCCC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 253682135 GUIOIDQMLKECTG-APTWMFQKSA-N 474.594 3.703 30 1 JHEF CC(C)[C@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 256602977 UPQHDDLJIDVNJE-YTXUHCFISA-N 462.671 3.870 30 1 JHEF endogenous,in-man COc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@](C#CCCc3ccccc3)(C(F)(F)F)C2)cc1 1772580789 GEHFJWHLBAIOQD-QHCPKHFHSA-N 467.451 3.576 30 1 JHEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](O)[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC(=O)[C@@]32C)C1 2356660158 GMKKYUOVUDHFQR-PNLLZJFPSA-N 468.590 3.560 30 1 JHEF CCC(=O)N1Cc2cc(C(=O)NCCOC)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO 95566591 VMJFMUBLMCHTSE-RUZDIDTESA-N 498.583 3.839 30 3 JHEF N#C[C@H]1CC=C2C[C@H]1Oc1ccc3cccc(c3c1)N1CC[C@H](NCCc3cncn3C2)C1=O 38377537 GBEQWWUQNVMGMR-UGIARPQZSA-N 453.546 3.595 30 1 JHEF in-vivo N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@@H](CO)N3)c1 95878823 WTDKFZXRKKYFSG-NQHRYMMQSA-N 463.534 3.903 30 1 JHEF CCCCC#Cc1nc(NCc2cccc(Br)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1 103248057 VBJPKQZXOYDKPZ-RNPPMORTSA-N 496.409 3.655 30 1 JHEF CCO[C@H]1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 261154299 PPMZPBIRIUZHLT-UWUFYVNFSA-N 451.504 3.816 30 1 JHEF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1cccnc1 473096808 ZZJXOBKVROBVJQ-UHFFFAOYSA-N 476.533 3.581 30 1 JHEF O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO 26675484 MRZYEBSOEYJQKR-RPWUZVMVSA-N 465.594 3.512 30 1 JHEF COc1ccc(CC(=O)N[C@@H](N/C(=N/C#N)Nc2cccc3cnccc23)C(C)(C)C)cc1OC 40421345 VMPRGCWEYSFEDF-DEOSSOPVSA-N 474.565 3.822 30 1 JHEF COc1ccc(CCC(=O)N[C@H](N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1OC 40951451 UGVSXWSECRGGLH-HSZRJFAPSA-N 451.571 3.972 30 1 JHEF CCCCCN1CCC[C@@H]1CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 45321975 BRSNZZLUFJQHHO-JOCHJYFZSA-N 454.596 3.743 30 1 JHEF N#Cc1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c(Cl)c1 72105953 IKVPZWMBHFZWES-MNEFBYGVSA-N 484.343 3.901 30 1 JHEF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3ccc(F)cc3)cc1)[C@@H]2CO 95866200 RHVAAZYGDMPMSB-OBDYRVMHSA-N 487.506 3.568 30 1 JHEF CC(C)=CCc1c(O)cc(O)c2c1O[C@@]13C(=C[C@H]4C(=O)[C@@]1(CC=C(C)C)OC[C@@H]3[C@H]4CN(C)C)C2=O 103090108 BFWOATMLPBMAGZ-DBVQAGJWSA-N 493.600 3.979 30 1 JHEF Cc1ccc(C#N)cc1N[C@@H](C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116740755 UALFRJAIJVBSMZ-KRWDZBQOSA-N 460.534 3.685 30 1 JHEF CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CO)OC(=O)N2c2ccc(-c3ccc(C4(C#N)CC4)nc3)cc21 299854808 AKEBLQWKZXRDMZ-WOJBJXKFSA-N 462.506 3.745 30 1 JHEF CCN(CC)S(=O)(=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2c1 587089012 HTNAGINVFAYYGR-UHFFFAOYSA-N 497.364 3.676 30 1 JHEF CCS(=O)(=O)N[C@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587897348 YQNFLXBIIFIZGH-OAHLLOKOSA-N 453.391 3.704 30 1 JHEF COc1cc(OC)c2c(=O)nc(-c3ccc(OCc4ccc(/C=C/C(=O)NO)cc4)cc3)[nH]c2c1 1772573632 CBKULAQYEDZKLZ-KPKJPENVSA-N 473.485 3.705 30 1 JHEF N#CC1(c2cc(N=c3[nH]c(-c4cccc(C(F)(F)F)n4)nc(=NC[C@@H]4CC4(F)F)[nH]3)ccn2)CC1 1857656048 UHAUZFGASUNLGF-LBPRGKRZSA-N 488.424 3.557 30 1 JHEF C=C1C[C@@]2(CNC(=O)c3cccc4nc(C(=O)NCCN5CCCCC5)cn34)C[C@@H]3C[C@]3(C)[C@H]1C2 2356630521 TYIYUAUXQOBXLN-XQOBHTRLSA-N 475.637 3.662 30 1 JHEF C=CC(C)(C)[C@]1(C[C@@H]2NC(=O)[C@@]3(OCC)CCCN3C2=O)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1 2356707016 DWTQPTOLNDFWFM-MDZDMXMASA-N 493.604 3.517 30 1 JHEF C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1 13740758 HQJUFCWQIUMOLK-UHFFFAOYSA-N 481.512 3.710 30 1 JHEF Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CC#N)OCO3)c1Cl 13815820 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COC(=O)C[C@@H]1C(C)(C)C(=O)C[C@@H]2O[C@@H]3C[C@]4(C)[C@H](c5ccoc5)C[C@H](O)[C@]45O[C@]5(C)[C@H]3[C@]21C 2356434473 SVFTWGFAIYSOFW-LFYZBUIISA-N 472.578 3.634 30 1 JHEF CO[C@]1(C)C[C@@H]([C@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@H](O)[C@]1(C)O 2356615060 SMOWMBLPGOGZBI-URNXFGQCSA-N 488.665 3.925 30 1 JHEF CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O1 2356640313 XBRMHTMQENGRNB-MJWHHGJPSA-N 479.639 3.697 30 1 JHEF CCCCCCCCCCCCCCCCOC[C@H](COC(C)=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 2356680106 UZWHSLHUBOMECU-CAKRBILKSA-N 490.678 3.872 30 1 JHEF CC(C)=CCCC(C)=CC[C@]12O[C@@]1(CC=C(C)C)C(=O)C1=C(C2=O)[C@@H](NN)C(=O)C(C)=C1O 2356821621 GCZRUIXURMOZHA-RFLWCCGPSA-N 454.567 3.628 30 1 JHEF COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(C#Cc5ccccn5)cc4)[C@H]3C2)cc1 95663348 JZVJKTROXVJFEH-NLDZOOGBSA-N 496.611 3.947 30 1 JHEF COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4CCCCN(Cc5ccncc5)C[C@@H]34)cc2)cc1 95874901 VBMZWQOEGAYYCD-DTXPUJKBSA-N 467.613 3.915 30 1 JHEF COc1ccc(OC)c(/C=N/CCCN2CCN(CCC/N=C/c3cc(OC)ccc3OC)CC2)c1 103214427 GIVZIYAUAQSPKX-VFIVCBTMSA-N 496.652 3.657 30 1 JHEF O=C(O)C[C@H]1S/C(=N\N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)NC1=O 169350764 PKNMIEFEQOXGNU-OYPWENPISA-N 498.362 3.698 30 1 JHEF CC1(C)OC(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C45CCC(CC4)CN5)c(F)c3)cc21 169710031 BOERWDYDLJFILM-FBSITZRHSA-N 461.537 3.981 30 1 JHEF C#Cc1cccc(N2C(=O)c3c(F)ccc(F)c3[C@]2(O)c2ccc3nc(NC(=O)OC)[nH]c3c2)c1F 231529074 QSDRTJNHNDYKAP-RUZDIDTESA-N 492.413 3.994 30 1 JHEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 256503046 JUHSHQMSDLSJCS-AUXMRAGVSA-N 460.655 3.790 30 1 JHEF endogenous,in-man Nc1c(Br)cc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877934 VSJCAIXCOZYGEM-UHFFFAOYSA-N 457.111 3.957 30 1 JHEF CCN(CC)CCCNC1=C(Cl)[C@@]2(N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c2ccccc2C1=O 963466455 DCILDUDHDXSWNR-CCLHPLFOSA-N 498.023 3.511 30 1 JHEF CC[C@@H](B1OC(C)(C)C(C)(C)O1)[C@@]1(c2ccccn2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963549088 IVPBWUMLNRCMGB-MVIPISOYSA-N 452.360 3.811 30 1 JHEF C[C@H](NC(=O)[C@H](CC(=O)[C@H](S)Cc1ccccc1)Cc1ccc(Br)cc1)C(=O)O 1772590518 LOVBLAKNZYVVPQ-GZRFBZBPSA-N 478.408 3.697 30 1 JHEF CCCCCCCCCC(=O)C1=C2C=C3C=C(C[C@@H](C)O)N(CCO)C=C3C(=O)[C@]2(C)OC1=O 2356722601 LCKNTKXGESXWHN-DNOBIOAJSA-N 471.594 3.664 30 1 JHEF COC1=C2C[C@]34C[C@H](C)O[C@@]3(OC)C(=O)c3c(O)cc5c6c3c4c2c2c(c(O)cc(c26)OCO5)C1=O 14680742 YZWDBRLJCPTGGZ-XQFBBTCFSA-N 488.448 3.676 30 1 JHEF biogenic C[C@](O)(CS(=O)(=O)c1ccc(C#N)c2ccccc12)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 71294299 BKXKFNRTEKTGFA-QFIPXVFZSA-N 487.459 3.765 30 1 JHEF C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C 82166915 CZKRJLDXWQSQQR-WIOPSUGQSA-N 498.668 3.593 30 1 JHEF C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N\c1cccc(C(=O)O)c1 96910673 UQZZTHRTSGPBJI-BUCZYZBOSA-N 452.488 3.727 30 1 JHEF COc1cccc2c3c(cnc12)CCN[C@@]31C=COc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 963027584 ADFFMCSIDUIDAR-HHHXNRCGSA-N 456.351 3.838 30 1 JHEF CC(=O)OCC1=CC(=O)[C@]2([C@@H](C=C(C)C=CC=C(C)CCC=C(C)C)OC(C)=O)O[C@H]2C1=O 2356554487 PJRVHWMZLRRRMF-DMTNHVFBSA-N 456.535 3.892 30 1 JHEF C=C(C)[C@@H]1C[C@@H]2O[C@]2(C)[C@H](OC(=O)C(C)=CC)C[C@@H]2O[C@]2(C)[C@H](OC(=O)C(C)=CC)[C@H]1OC(C)=O 2356594477 ARMSTQACTZBQCR-UUEQAMIUSA-N 490.593 3.975 30 1 JHEF Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1 29039758 JKSLNLNYDBSARV-QFIPXVFZSA-N 455.536 3.539 30 1 JHEF COc1cc([C@@H]2Oc3cc(/C=C/C(=O)c4c(O)cccc4O)ccc3O[C@H]2CO)ccc1O 71296575 GKNNQNRVOQXPAQ-XGFMAEMSSA-N 450.443 3.582 30 1 JHEF CS(=O)(=O)c1ccc(C2=C(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)C(=O)CC2)cc1 587896275 ODIRVNFORRMSNN-UHFFFAOYSA-N 476.381 3.876 30 1 JHEF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)OCC(=O)N1CC#Cc2ccccc2C#CCC1 43018811 HCJXECNRVVVQOT-RUZDIDTESA-N 458.558 3.732 30 1 JHEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CCCCC3)cnc2O[C@@H]1CN(C)Cc1cccnc1 95732235 NDPUBMYQFYUKKS-OREGWCPLSA-N 490.648 3.761 30 1 JHEF CCC[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N 118181932 DBMPITBTAXLHCJ-PMACEKPBSA-N 467.513 3.759 30 1 JHEF N#Cc1cccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)c1 219801637 VTPLBVUJSYJEBS-NRFANRHFSA-N 464.481 3.619 30 1 JHEF C=C([C@H](C[C@@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@@H]1C[C@@H]2O[C@]2(C)[C@H](OC(=O)/C(C)=C\C)[C@@H]1OC(C)=O 238767149 CXIFGVVZLYNIPS-UYSPGYBKSA-N 490.593 3.975 30 1 JHEF CC=C(C)C(=O)O[C@@H]1[C@]2(C)[C@H](CC[C@H](OC(=O)C=CSC)[C@@H]2C)C[C@]23OC(=O)[C@H](C)[C@@]12O3 2356643728 DDMWYCBISCBTIJ-XAFUXWJPSA-N 464.580 3.767 30 1 JHEF N#CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc34)cc2)C(=O)O)CCCC1 13443122 PHCZVWXYXCDFOW-QFIPXVFZSA-N 456.502 3.683 30 1 JHEF COc1cc2c(cc1OC)[C@@H]([C@H](CS)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)CC2 13444242 HIBPIVPWRILCNY-CUWPLCDZSA-N 468.575 3.573 30 1 JHEF C=C(CN1CCOCC1)C(=O)Nc1cc2c(cc1OC)nc(Nc1ccccc1C)c1cncn12 73166907 MJRCQYZPKKMPKZ-UHFFFAOYSA-N 472.549 3.770 30 1 JHEF O=C(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@H]2C1 95874268 LPXQXYOCAMVKBE-ZONZVBGPSA-N 476.592 3.547 30 1 JHEF CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4ccc(C#N)cc4)c3)sc2C1 200015705 ZXCUCDXHAIRRMV-IBGZPJMESA-N 475.574 3.703 30 1 JHEF CC(F)(F)c1cccc(-c2nc(=Nc3ccnc(C4(C#N)CC4)c3)[nH]c(=NC3CC(F)(F)C3)[nH]2)n1 1857769628 RTZBPKFZOQGNAS-UHFFFAOYSA-N 484.461 3.792 30 1 JHEF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@@H]3C3=CCOC3=O)[C@]12C 2356405043 FENHDBVHIMEZFZ-KJHLZWFHSA-N 468.590 3.932 30 1 JHEF 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@@]3(O)CC[C@]12C 2356449611 RLODFSODJNFIMP-ZXLYSLKBSA-N 460.655 3.934 30 1 JHEF CC(=O)O[C@H]1CC[C@@]2(C=O)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)[C@@H](OC(C)=O)[C@@H]4O[C@]432)C1 2356453344 VFHLWKPHAHBVKG-XBDLQSILSA-N 498.572 3.550 30 1 JHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](OC(C)=O)[C@H]12 2356577315 AEECRLMJHMQCTF-KKGFQHLNSA-N 474.550 3.902 30 1 JHEF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)C=C[C@H](O)CCC[C@H](C)CC=C[C@H]3[C@@H]1O 2356624697 KQFLVQIYZGNZGX-XFNODMQWSA-N 463.618 3.910 30 1 JHEF COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1 36388602 VYRHRMDNCVBASJ-WMZHIEFXSA-N 461.518 3.519 30 3 JHEF C[C@H]1N=C(c2ccccc2)c2cc(NC(=O)CCCCCCC(=O)NO)ccc2N(C)C1=O 40937608 QQNTYTJEBSCCSJ-QGZVFWFLSA-N 450.539 3.673 30 1 JHEF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCC#N 82209750 JHLFURDVEOGAEW-FGZHOGPDSA-N 464.566 3.860 30 1 JHEF CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CO1 101840394 JJBLWJNSMZXGGR-VVDUIDFXSA-N 491.625 3.607 30 1 JHEF CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cn(C)c(=O)cc23)cn1 138104781 FPPIDMVDDSIXTQ-GKPLWNPISA-N 494.542 3.869 30 1 JHEF in-vitro CCc1ncnc(-c2ccc(C(=O)N3CCCOCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 148668030 QSZHQEONAFXDOB-UHFFFAOYSA-N 461.953 3.599 30 1 JHEF C=C([C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C)[C@H](O)C[C@H](C)C(C)C 256599566 RHWDQPXMKCQCKR-JHENORJHSA-N 460.655 3.790 30 1 JHEF endogenous,in-man C=CCNS(=O)(=O)c1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587838073 AXQPZDJJORDFOT-XCLFUZPHSA-N 453.377 3.850 30 1 JHEF Cc1cc2c(cc1O)[C@](c1ccccc1)(c1ccc(B3OC(C)(C)C(C)(C)O3)cc1)N[C@H](C(=O)O)C2 963509419 NEVSSRCLVMPFAJ-OUTSHDOLSA-N 485.389 3.891 30 1 JHEF O=C1Nc2ccc(Br)cc2C1=NNC(=S)N/N=C/c1ccc2ccccc2c1 1772589395 LFWSPWLKLKTSSM-SSDVNMTOSA-N 452.337 3.757 30 1 JHEF N#Cc1ccc(-c2csc(NC(=O)CCN3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)n2)cc1 1857542492 NPHHWOXSTCUFBH-UHFFFAOYSA-N 476.562 3.736 30 1 JHEF C[C@@H](N=c1nc(-c2csc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C(F)(F)F)[nH]1)C(F)(F)F 1857764615 ZNKBYOAOGUGDDM-RFZPGFLSSA-N 454.322 3.583 30 1 JHEF CN(C)c1ccc(C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C#N)CC2)cc1 1857770233 OZMAYEIMCAAOBG-VWLOTQADSA-N 452.558 3.933 30 1 JHEF C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)C(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 2356305403 TXTKNPSIXMVGHR-NHAFKXPNSA-N 477.671 3.578 30 1 JHEF CC(=O)O[C@@H]1O[C@H]2[C@H](O)[C@H]1[C@H](C=O)[C@]1(COC(=O)CC(C)C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]21 2356398879 GXTFLPIGCQQQSV-RBJOZAMASA-N 478.626 3.899 30 1 JHEF C=C1[C@H]2C[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1C[C@H](O)C(C)(C)[C@@H](CC(=O)OC)[C@]1(C)C2=O 2356407842 MLJIZJKNWAQPAR-OYADWMDRSA-N 486.561 3.533 30 1 JHEF COc1cc(C=Cc2cc(O)c([C@H]3C(=O)C=C(C)O[C@@H]3c3ccc(O)c(O)c3)c(=O)o2)ccc1O 2356422855 LDTVSIZNVSZWDV-ILBGXUMGSA-N 478.453 3.969 30 1 JHEF CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(/C(O)=N/c4ccc(C)cc4C)CC3)cc21 15943567 FGAQBMFRIVZILQ-UHFFFAOYSA-N 471.579 3.738 30 3 JHEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1-c1ccccc1 1650954 BYRVWCIUNTZABV-UHFFFAOYSA-N 497.492 3.766 30 1 JHEF COc1ccc(/C=N/n2c(Cc3ccc(SC)cc3)nn(CN3CCOCC3)c2=S)cc1 28712445 JEEHWMPJXDNFNF-LFVJCYFKSA-N 469.636 3.907 30 1 JHEF COC(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(C(=O)N(C)CCN(C)C)cc1)c1ccccc1 169721324 ZMYSTIZWTSDYEP-COLUNPBLSA-N 498.583 3.964 30 1 JHEF C#Cc1cccc(Nc2ncnc3cc(OC4CCN(C)CC4)c(NC(=O)/C=C/CN(C)C)cc23)c1 205800394 GJMAXHYYUIHTKT-JXMROGBWSA-N 484.604 3.884 30 1 JHEF C[C@H]([C@H](O)C[C@](C)(O)C(C)(C)O)[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 255287412 ZNOYEDHMEIFYLB-PEBWVSJOSA-N 460.655 3.790 30 1 JHEF CCOC(=O)C(=O)C[C@@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571502 LIWLRBRBOLZJMX-GJZUVCINSA-N 457.438 3.643 30 1 JHEF CC(C)(C)NS(=O)(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897087 QSUHDIBSKZEELP-UHFFFAOYSA-N 453.391 3.781 30 1 JHEF COc1ccc2c(c1)[C@@]1(COC(CN3CCc4cc(OC)c(OC)cc4C3)=CC1=O)N(C(C)C)CC2 962092138 PDWHPPWSNZLWHI-GDLZYMKVSA-N 492.616 3.716 30 1 JHEF COc1cc(F)c2c(c1)[C@]1(CCOC(=N)N1)c1cc(NC(=O)c3ccc(C#N)cn3)ccc1O2 1772628922 HCANOTUEXNFTFI-DEOSSOPVSA-N 459.437 3.647 30 1 JHEF CO[C@@H]1O[C@H]([C@H](C)c2ccc3c(c2)CC[C@@H]2[C@@H]3[C@@H]3O[C@@H]3[C@]3(O)CC=CC(=O)[C@]23C)C[C@]2(C)O[C@@]12C 2356404782 WUGPHZRSDUNDII-UWQOBVLCSA-N 480.601 3.793 30 1 JHEF CC=C(C)C(=O)O[C@@H]1O[C@H]2C[C@H]3[C@]1([C@@H](OC(C)=O)C[C@@H](C)[C@@]3(C)[C@@H]1C[C@@H]3CCO[C@@H]3O1)[C@@]1(CO1)C2 2356636070 UERGQMPBKIJIHF-ROHXEWTLSA-N 490.593 3.515 30 1 JHEF CC(=O)OCCc1sc(S(=O)(=O)/N=C(\O)Nc2cc(C(F)(F)F)cc(C)n2)cc1C 71340849 RDPIGKWQPAYCNH-UHFFFAOYSA-N 465.475 3.599 30 1 JHEF CCOCCN(CCOCC)C(=O)c1cnc(N(C)CC(C)C)nc1-c1ccc(C#N)cc1 82159553 XDYQQVGEMGCQKD-UHFFFAOYSA-N 453.587 3.623 30 1 JHEF COc1cc(F)cc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)c1 205042146 PEKVQDACCJXPJP-UHFFFAOYSA-N 466.492 3.922 30 1 JHEF O=C(O)CCCNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587880774 BYHILFYXORLFNA-UHFFFAOYSA-N 463.317 3.679 30 1 JHEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)c1cccc(C)c1C)[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@]3(O)OC2 1772598869 KGXQCSJGRSRHQW-NURISBIZSA-N 478.585 3.662 30 1 JHEF 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466.118 3.601 30 1 JHEF COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2ccnc2/C=N/O)cc1 1772571037 WHYFNTZDUKGJCH-NDZAJKAJSA-N 491.592 3.605 30 1 JHEF C[C@@H](N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C3(C#N)CC3)c2)[nH]1)C(F)(F)F 1857649920 HJCRKYCQHOQKKS-LLVKDONJSA-N 494.403 3.853 30 1 JHEF CCCc1nc(C)c2c(=O)nc(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)[nH]n12 1857758824 UVAOACDYKCHCQN-UHFFFAOYSA-N 467.551 3.516 30 1 JHEF CC[C@H](O)[C@H](C)[C@@H]1O[C@@H]1CCC=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)CCC(=O)[C@@H]1C 2356381297 HNUCVZDMMADNSP-CNDIPCFISA-N 480.642 3.637 30 1 JHEF C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)C[C@@H](C)C=C[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2O)[C@H]3[C@H]1C 2356717086 GPYFHLIYZCGNSD-LRYNFJMCSA-N 451.607 3.758 30 1 JHEF N#Cc1ncc2nc1OCCCCOc1cc(NC(=O)c3ccncc3)c(Cl)cc1NC(=O)N2 28963236 PHFAZVKMTANTJS-UHFFFAOYSA-N 479.884 3.844 30 1 JHEF CN(C)c1ncc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(-c2ccc(F)cc2)n1 95582822 UIHAJRPKMRYOBD-UHFFFAOYSA-N 497.537 3.665 30 1 JHEF 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QJVZUBYZHVQHFF-UHFFFAOYSA-N 468.262 3.976 30 1 JHEF C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)C(=O)C[C@H]4[C@H](C)[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C 1857648554 AFJPFSNOJHXWRZ-RLEWNXSMSA-N 474.682 3.892 30 1 JHEF CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CC(N)=O)c2nc3ccccc3nc21 13822023 DSLOMIGEKNSUKO-UHFFFAOYSA-O 453.570 3.702 30 1 JHEF CCCC[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1 26821738 FLYBPKUINQCIHV-UXHICEINSA-N 489.663 3.840 30 1 JHEF CSC(=O)[C@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 33649943 NWJQIUPQBDVVLW-WJXMRLDKSA-N 450.572 3.795 30 1 JHEF biogenic N#Cc1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc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endogenous,in-man O=C(O)Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)cc1[N+](=O)[O-] 587877990 XGEGKKNFNLPJPY-UHFFFAOYSA-N 455.681 3.893 30 1 JHEF Cc1cc2c(cc1O)[C@@](c1ccc(CN3CCC3)cc1)(c1ccccc1C#N)N[C@H](C(=O)O)C2 963528611 USXBCNBRYWZSDT-LBNVMWSVSA-N 453.542 3.669 30 1 JHEF COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C(C)(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2 1911584696 JQEBDUJJQFIALO-WEJAPBESSA-N 499.611 3.942 30 1 JHEF COC(=O)[C@]12O[C@]1(CC=C(C)CCc1cc[nH]c(=N)c1)C(=O)c1cccc(CC(C)C)c1C2=O 2356294705 VVRQSSNZZQLUPC-SXOMAYOGSA-N 462.546 3.722 30 1 JHEF CC1(CC#N)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 28949809 ANKLLTJQGBUBDD-RPWUZVMVSA-N 479.024 3.624 30 1 JHEF Cc1cccnc1N1C=C2C(=O)c3ccccc3O[C@H]2C=C1CNC(=O)COc1ccccc1 45287960 KOQFRJRLRCALMA-DEOSSOPVSA-N 453.498 3.817 30 1 JHEF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)/C=C\[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O 195499259 KQFLVQIYZGNZGX-SDZWBSSRSA-N 463.618 3.910 30 1 JHEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 256503047 JUHSHQMSDLSJCS-CEAXJAIISA-N 460.655 3.790 30 1 JHEF endogenous,in-man Cn1cnc2c(-c3cnc(OCC[C@H]4CCN5CCC[C@H]5C4)c(C(F)(F)F)c3)nc(C#N)nc21 1772610251 MHXMUGMWUHKTSL-ZBFHGGJFSA-N 471.487 3.959 30 1 JHEF CC(C)Nc1nc(C(=O)N(C)C)c(C#N)nc1N1CCC(Oc2cc(Cl)ccc2F)CC1 1857586293 OZXRXLQXNVOSOA-UHFFFAOYSA-N 460.941 3.711 30 1 JHEF Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)[C@H]3CCOC3)CC1)cn2C 1857764643 KHGOSYUXMMBUFD-NRFANRHFSA-N 471.561 3.748 30 1 JHEF CC1=C(C)C(=O)O[C@H]([C@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](CC=C6[C@H](O)C=CC(=O)[C@@]65C)[C@@H]3CC[C@@H]24)C1 2356336436 KUMLKGYHDQWUCK-ZGJXYXTPSA-N 466.574 3.829 30 1 JHEF CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95699183 PHGHLRYDNLHADC-QHWMMSMNSA-N 498.689 3.985 30 1 JHEF O=C(/C=C/c1ccc(CN(CCOc2ccccc2)CCc2ccc3c(c2)OCO3)o1)NO 96915079 JSAKXHKIIVCMLZ-PKNBQFBNSA-N 450.491 3.651 30 1 JHEF CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)/C=C(\C)CC(=O)O)C(=O)[C@@]2(O)CO1 238786720 VMNQERFVALEMDE-KBEJYISZSA-N 492.952 3.548 30 1 JHEF COC(=O)C[C@H]1C(C)(C)C(=O)C=C2O[C@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@]3(O)[C@]21C 685935307 CSJFWPRZNAQWMC-OTRJOTQQSA-N 484.545 3.802 30 1 JHEF biogenic,in-vitro C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)c1cccc(Cl)c1)[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@]3(O)OC2 1772602622 PYCNNPSMRYMIMT-ANGBYBBDSA-N 484.976 3.699 30 1 JHEF C=CCC(=O)N[C@H](Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@@H](O)[C@H](O)C(=O)OCC 1857550787 MTWLBPCEUYRJIC-FCEUIQTBSA-N 466.361 3.549 30 1 JHEF C=CCOC(=O)C[C@H]1C(C(=O)OCC=C)=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21 72114158 KFSYDKBHAJQIJL-OAQYLSRUSA-N 465.502 3.866 30 1 JHEF COc1cccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@@H](c4ccc(C#CCC5CCCC5)cc4)[C@H]3C2)c1 95794919 GTCWMVFGOIOCEG-GTNKKZTPSA-N 487.600 3.830 30 1 JHEF CCOC(=O)[C@@H]1[C@H](c2ccc(C#N)cc2)c2c(c3cc(F)ccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291576 UFCHGJDAZQGZPR-TVTNDZMWSA-N 477.366 3.758 30 1 JHEF Cc1cccc(NC(=O)C2=C(N)[C@H](C(=O)N3CCOCC3)/C(=N/c3c(C)cccc3C)S2)c1 169689204 OYJTYSKALOJCAQ-IQDGNKONSA-N 464.591 3.673 30 1 JHEF CC(C)NC(=O)N1C[C@@]2(C)O[C@@](C)(C1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O 169723833 GAJPZXUFNIIEEO-OYRHEFFESA-N 464.444 3.673 30 1 JHEF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(=O)[C@@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]12 261166936 SCAGQTBCGKJURA-CRYAFZSGSA-N 480.557 3.808 30 1 JHEF CCCc1c(O)ccc2c1O[C@](CCCC(=O)ON1C(=O)CCC1=O)(c1ccccc1)CC2=O 587476431 OYQRZEAUJJLBOH-SANMLTNESA-N 465.502 3.983 30 1 JHEF C/C(NCCCO)=C1\C(=O)CC(C)(C)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587757914 VLBATDVJWQCJSX-SUYDPYLXSA-N 453.396 3.953 30 1 JHEF N#Cc1nc(-c2ccc(OCCC3CCNCC3)c(C#N)c2)c2ccn(C[C@H]3CCOC3)c2n1 1772593059 CXNUCFHQRLDIBT-LJQANCHMSA-N 456.550 3.647 30 1 JHEF CC(=O)O[C@H]1C=C(C)CC[C@H]2O[C@@]2(C)C[C@@H](OC(C)=O)[C@H]2[C@@H]([C@]3(C)CO3)C[C@@H](OC(C)=O)[C@@]12C 2356452006 AAMUOSUEGYBPIJ-RUVTXDOGSA-N 478.582 3.501 30 1 JHEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCCC(N)=O 2356858256 SXXGKYHZSMYCJR-ODCWNRFASA-N 474.985 3.850 30 1 JHEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)N)CC3)cc2)c1 27206754 PEXIOKZYTCPDQD-SANMLTNESA-N 461.654 3.982 30 1 JHEF COc1ccc([C@@H]2C/C(=N\N3C(=O)CNC3=S)C(C)(C)[C@@H](c3ccc(OC)cc3)N2)cc1 45347373 VBGRMBZJHHCKFW-QWEXXHPQSA-N 452.580 3.578 30 1 JHEF CC(C)NC1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1 169711903 XAONPRZUTFKAMF-UHFFFAOYSA-N 491.003 3.806 30 1 JHEF CCO[C@@H]1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 299864908 SBWKLMAAJCPAQH-QFXXMJIKSA-N 480.546 3.828 30 1 JHEF C=CCNS(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587608993 UECVHWVOYHTUCT-ZJSXRUAMSA-N 451.500 3.734 30 1 JHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(C(=O)N2CCOCC2)c1 587881117 NTYDUSMCDYXFCS-UHFFFAOYSA-N 465.764 3.830 30 1 JHEF CN(C)C(=O)c1ccc2c(c1)[C@](c1cccc(C#N)c1)(c1cccc(CN3CCOCC3)c1)NCC2 962929187 HEWXLCLHPISAFG-PMERELPUSA-N 480.612 3.530 30 1 JHEF CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5C#N)ncc34)nn2C2CCOCC2)C1 1857646375 IGTVRCMVWVWOGL-UHFFFAOYSA-N 481.560 3.627 30 1 JHEF C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1cccnc1 1911571287 FGXGTERLEPPHRB-MKJSNFJTSA-N 459.542 3.728 30 1 JHEF CO[C@H](C=CCCC=CC(=O)O)[C@H](O)[C@H](C)C=C(C)C=C(C)C(=O)CCCC1CC(=O)NC(=O)C1 2356519909 SLGMSTJSVRGVPB-SZEHJLNQSA-N 489.609 3.660 30 1 JHEF C[C@@H](CCC(=O)N[C@H](CS)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356818186 DRHWEOCRWKAERA-KKLQXVHESA-N 495.726 3.893 30 1 JHEF C[C@@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 104380210 SRRBFRJTDOSBMX-HWZJSLFJSA-N 488.500 3.627 30 3 JHEF N#Cc1ncc2nc1OCC/C=C\COc1ccc(CCO[C@@H]3CCCCO3)cc1NC(=O)N2 28826152 UPNMACCGCJQCFT-WNHCCHMLSA-N 465.510 3.795 30 1 JHEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H]([C@H]4CCOC4)OC(=O)[C@H]4O[C@]43[C@]12C 39183712 ZLMLDQGGOFVZEN-XRCBQAOPSA-N 488.621 3.856 30 1 JHEF COc1ccc(Cl)c2sc(N/C(O)=N/S(=O)(=O)c3cc(C)c(CCO)s3)nc12 45336089 LPRLYQWKGUIHQN-UHFFFAOYSA-N 461.974 3.578 30 1 JHEF CCCS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)c(C)cc1NC(C)=O 73162541 URGAJBCAEVPQTQ-UHFFFAOYSA-N 463.939 3.654 30 1 JHEF CCCCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143613 NGTFUFFPVLVNPW-UHFFFAOYSA-N 466.542 3.651 30 1 JHEF CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4cc(F)ccc4F)C[C@H]23)cc1 95795070 TZMUHRKRDKHYRQ-VDKIKQQVSA-N 467.516 3.565 30 1 JHEF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1 95865324 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