smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc2c(c(=O)o1)[C@@H]1O[C@](c3ccsc3)(Cc3cc(C#N)ccc31)O2 102910255 URCITGTVYMLKOZ-QUCCMNQESA-N 363.394 3.789 30 1 FHEF Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(C(=O)O)c(O)c1 104695360 MWKCSANAJVMCSP-AWQFTUOYSA-N 371.780 3.694 30 1 FHEF COc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 26154804 YTVCRIPJVGQTRW-QKFKETGDSA-N 370.408 3.670 30 1 FHEF CCCCC[C@@H](O)/C=C/[C@@H](C(C)=O)[C@@H](C=O)C/C=C\CCCC(=O)O 71758002 MLLWPVVMXGUOHD-FLLQPNGZSA-N 352.471 3.705 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3(C#N)CC3)cc2)cc1 142350255 NCNOXVVLBAHKBD-SFHVURJKSA-N 372.468 3.836 30 1 FHEF CC(=O)OCC1=C2C(=O)C[C@H](C)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@@H]2CCC1 85690133 QDAYMNVOZSZZFY-VBYZDEBFSA-N 372.417 3.523 30 1 FHEF biogenic O=C1C(O)=C([C@H](NCc2ccccn2)c2ccccc2)C(=O)c2ccccc21 653867810 UNWWZDNBXBCUFQ-HXUWFJFHSA-N 370.408 3.804 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)c(F)cc1F 587892955 HXZQIGPZAASQAX-UHFFFAOYSA-N 370.182 3.688 30 1 FHEF CCn1c(S)nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1=O 587919265 WUSMCLOVTUZNGZ-UHFFFAOYSA-N 370.861 3.767 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCC[C@@H](N)C2=O)cc1C 587901092 VIGJEQQVWGARJZ-LJQANCHMSA-N 368.864 3.511 30 1 FHEF C/N=C(\S)[C@]1(c2cnc(-c3ccccc3)s2)CCCC[S@]1=O 13650975 RNSJREQTOCNVDQ-ZHRRBRCNSA-N 350.534 3.896 30 1 FHEF CC(=O)OC(C)(C)[C@@H]1CC2=C(C)C(=O)C[C@@H]2[C@H](C)C[C@@H]1OC(=O)C(C)C 2356505409 DCMJUVYIZMYNQN-XKHMPKOFSA-N 364.482 3.848 30 1 FHEF CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/O)c3CC[C@@H]21 45386497 QVUZSJNQXRQOLM-DTKOAWRHSA-N 356.853 3.788 30 1 FHEF Cc1c([C@@](O)(c2cocn2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653876741 YRLFPYJZKJJWEX-GFCCVEGCSA-N 350.218 3.672 30 1 FHEF N#Cc1ccc(OC[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587568305 BJOQORSUOHWRCD-PMACEKPBSA-N 373.364 3.673 30 1 FHEF CC[C@@H]1OC=CC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587353203 MNCQYJGTMJPWKV-IRFCIJBXSA-N 368.360 3.521 30 1 FHEF COc1cc2c3c(c1)O[C@](C)(c1cc(C#N)c(Cl)nc1C)[C@@H](C2)C3=O 587424079 WWYGHDCUPQITBI-IFXJQAMLSA-N 354.793 3.587 30 1 FHEF CC(C)c1nn(C)c2c1[C@@H]([C@@H](C#N)c1ccccc1Br)NCC2 962916161 IXZIONWQQIJQOS-SCLBCKFNSA-N 373.298 3.800 30 1 FHEF CCCCCCCCCCCCC/C(O)=C1/C(=O)N[C@@H](CCO)C1=O 169309535 SRIXHRBPQYTEAO-QCPHZMBFSA-N 353.503 3.950 30 1 FHEF N#C[C@@H](c1ccnc(NCc2ccncc2)n1)c1nc2ccccc2s1 34462035 QHPXOPWCQBDGPX-AWEZNQCLSA-N 358.430 3.749 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C=O)[C@H]1CC(=O)c1ccoc1 85695690 XGGCXDZIGAYDLY-RCVZYCBYSA-N 358.434 3.983 30 1 FHEF biogenic COC1=C(C(=O)C(C)C)C(=O)C2=C(O[C@](C)(CCC=C(C)C)C=C2)C1=O 85830553 COIZRIHFOLCWCP-OAQYLSRUSA-N 358.434 3.609 30 1 FHEF biogenic C[C@]12C=CC(=O)C=C1[C@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 118933007 KOFNPSQJLODDNK-DLNQIPSPSA-N 362.469 3.858 30 1 FHEF O=S(=O)(Nc1ccc2c(c1)C(=NO)c1ccccc1-2)c1ccccc1F 299814693 SJHNCEZKOYCERN-UHFFFAOYSA-N 368.389 3.834 30 1 FHEF COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCC3)cc1)C2=O 299857555 FLVZBUFTVBOTPA-STZFKDTASA-N 365.429 3.786 30 1 FHEF Cc1cc(C=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878653 OBODZINIORBAOJ-UHFFFAOYSA-N 360.240 3.825 30 1 FHEF N[C@H]1CCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884095 CWTFJDODZYONHT-IBGZPJMESA-N 373.283 3.650 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(Br)c(OC)c1 587913544 WAQDXDPACIEILR-UHFFFAOYSA-N 352.615 3.915 30 1 FHEF C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(C)=O)[C@@H]3[C@H]([C@H](C(C)C)CC[C@@]3(C)O)[C@@H]12 2356451102 STSOBJHCENXGIM-NMJODBOBSA-N 364.526 3.705 30 1 FHEF C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@H]2CC(=O)C(C)=C2C[C@H]1C(C)(C)OC(C)=O 2356672443 JMIQQXQWNZHMDB-FAAYRAOTSA-N 362.466 3.768 30 1 FHEF CC(=CCO)CC[C@H]1O[C@]1(CO)CCC=C(C)C(=O)C=C(C)C(C)C 2356739123 CDPZDLBKOHQMJN-RTWAWAEBSA-N 350.499 3.733 30 1 FHEF C=C[C@]1(C)CC[C@H]([C@]23O[C@@H]2C[C@H](C(C)(C)O)O[C@@H]3OC)C[C@@H]1C(=C)C 2356854200 RMRUMCRZAFKNNQ-KFYPDWBNSA-N 350.499 3.841 30 1 FHEF CC[C@H](O)[C@H](C)C=CC(=O)[C@H](C)C[C@H](C)[C@@H]1OC(=O)C(C)=C(O)[C@H]1C 2356387859 JUVXYCKZNDPBCU-CBBYWHCQSA-N 352.471 3.575 30 1 FHEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CC[C@H]2CCCN[C@@H]2C1 2356353141 IXLSMZJFEGWTTO-HDYBDWILSA-N 370.581 3.926 30 1 FHEF Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3CC[C@H](C3)[C@@H]2c2ccccc2)cc1 102944127 KMLJCDIFQNRJOC-WYLASMFESA-N 354.475 3.843 30 1 FHEF CC(=CC(=O)[C@H](C)CCC[C@@]1(C)OCC(=CCO)CC[C@@H]1O)C(C)C 2356724889 CFWFJIRDZVFKJB-TYCQWZJGSA-N 352.515 3.813 30 1 FHEF C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2[C@H](O)[C@H]1OC(C)=O 238752564 ZLXFAFSVJZYPKA-CSCXWBACSA-N 364.526 3.849 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc(C(=O)O)cc2)c1 587909500 SWZYIKPIHWTCEC-UHFFFAOYSA-N 352.777 3.632 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccn2C)N1 587754227 KXRJVWUXAYXXQH-GTNSWQLSSA-N 362.246 3.618 30 1 FHEF C/C=C(/COC(C)=O)C(=O)O[C@@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 685935690 IHRFCMXSZKQPIA-NOAOUHAHSA-N 360.406 3.655 30 1 FHEF biogenic,in-vitro CCC=CC[C@@H](O)C=CC=CC=CC=CC(=O)[C@@H](O)CC=CCCC(=O)O 2356487020 LUPPRXHPUZNWES-CTNGQTDRSA-N 374.477 3.670 30 1 FHEF CC[C@@H](C)C=C(C)C=CC(=O)c1c(O)n(O)cc(-c2ccc(O)cc2)c1=O 2356366252 CTVXZPCIKHNFLS-CYBMUJFWSA-N 369.417 3.895 30 1 FHEF C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(OC(F)(F)F)cc1 2356299347 GYURYUPRUBDRRG-YDHLFZDLSA-N 369.387 3.603 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26395269 PSUDAQNIQNWLHN-XNPXOOOUSA-N 372.553 3.770 30 1 FHEF CCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@@H](O)CO)cc1 43422642 FNPWZGWFQAIYDG-FLXZHSAZSA-N 364.482 3.726 30 1 FHEF COc1cccc2c1CCc1c-2nc(O)c(C#N)c1-c1ccc(C(=O)O)cc1 299861686 IPLSDAAMDQSJPJ-UHFFFAOYSA-N 372.380 3.798 30 1 FHEF COc1ccc(Cl)cc1C#CCc1ccc(S(=O)(=O)C(F)F)cc1 587915152 LFJRPEGAYZJGQL-UHFFFAOYSA-N 370.804 3.939 30 1 FHEF Cc1ccc([C@@H]2CN(C(=O)C3CCNCC3)C[C@H]2c2ccc(C#N)cc2)cc1 1772572241 QRQJMNRFKNEAHL-GOTSBHOMSA-N 373.500 3.576 30 1 FHEF N#Cc1ccc(OCc2ccsc2)cc1O[C@@H](C(=O)O)c1ccoc1 13558026 LDZMHMVIHUHHKB-QGZVFWFLSA-N 355.371 3.996 30 1 FHEF CCOc1ccc(/C=C2\CN(CC(=O)O)c3c(Cl)cccc3C2=O)cc1 103175980 NTMNLSBGCSZRJZ-GXDHUFHOSA-N 371.820 3.910 30 1 FHEF O/C(=N\c1cc(Cl)nc(Cl)n1)c1cnc(Cl)nc1C(F)(F)F 27408922 VJBLSDVEUIUMEE-UHFFFAOYSA-N 372.521 3.882 30 1 FHEF COc1cc2c(c(O)c1C(=O)C=Cc1ccc(O)cc1)[C@H](O)CC(C)(C)O2 2356607386 JMHUVLCRYBTWKZ-OAHLLOKOSA-N 370.401 3.597 30 1 FHEF Cc1ccc([S@+](N)(=O)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 377848892 UOSJEFHYGJFGNJ-JOCHJYFZSA-O 359.258 3.771 30 1 FHEF C=CCOC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587512074 BOJDBKRJMCJTEU-UHFFFAOYSA-N 355.434 3.688 30 1 FHEF CN[C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1 1772600175 PUGNZMCPLRURSU-HNNXBMFYSA-N 360.461 3.727 30 1 FHEF O=C(NO)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12 1857651965 LFMRNNDZEOWPFZ-UHFFFAOYSA-N 356.809 3.979 30 1 FHEF N#Cc1ccc2c(ncn2CCOc2ccc(Cc3ccccc3)cc2)n1 13488424 JWKUNIZVUVRCMJ-UHFFFAOYSA-N 354.413 3.973 30 1 FHEF C=C(C)[C@@H](O)Cc1c(OC)cc(OC)c2c1O[C@H](c1ccccc1)CC2=O 15115113 RKAXZSIBGORDGB-WMZOPIPTSA-N 368.429 3.890 30 1 FHEF biogenic,in-vitro CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3cnc[nH]3)cc2)cc1 113411504 RNFJGJDTNTYELB-QGZVFWFLSA-N 373.456 3.569 30 1 FHEF COc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cc1OC 169706180 KARCMFPEDDWRBA-MRXNPFEDSA-N 363.457 3.561 30 1 FHEF C#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894198 DBTFEAQUAYNRDZ-UHFFFAOYSA-N 360.215 3.824 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc2c1[C@@H](CC(=O)O)CC(=O)O2 587911160 LNODNEKSXNQNKC-AWEZNQCLSA-N 370.788 3.616 30 1 FHEF COc1cc(C(=O)C=CNc2ccc(N(C)C)cc2)cc(OC)c1OC 1857621822 DGOUDDQBNXEFPP-UHFFFAOYSA-N 356.422 3.587 30 1 FHEF O=C1/C(=C/c2ccccc2)Oc2cc(O)c(-c3ccc(O)c(O)c3)c(O)c21 1857638302 SWURAFZLJGRQIH-IUXPMGMMSA-N 362.337 3.792 30 1 FHEF C=C(C(=O)OCC)[C@@H]1CC[C@](C)(O)C(=O)CCC=CCC[C@]2(C)O[C@@H]2C1 2356632491 DDYTYSVCDPIUID-LMQGHGSNSA-N 364.482 3.500 30 1 FHEF COc1ccc(/C=C2\Oc3cc(OC)c(C)c(OC)c3C2=O)cc1OC 103191077 NYLCRVFZFOJTJX-MFOYZWKCSA-N 356.374 3.646 30 1 FHEF COc1ccc(-n2c(SCC#N)nc3sc(C)c(C)c3c2=O)cc1 28948931 MRIIWQANZGLFSL-UHFFFAOYSA-N 357.460 3.688 30 1 FHEF N#C[C@H](CNC(=O)Nc1ccc(Cl)cc1Cl)[C@H](O)c1ccccc1 40566852 TXDYHATUXZROOE-MLGOLLRUSA-N 364.232 3.988 30 1 FHEF CCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253664521 KCSZDXMQMIYMQZ-YTKBBHSFSA-N 360.494 3.948 30 1 FHEF CCO/C=C(\C(C)=O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587796503 KSKKFBYARAJCNY-OICQGQNDSA-N 370.262 3.847 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(O)c2nc(C(=O)O)ccc12 587911206 NPQHDMHEOMLQSU-UHFFFAOYSA-N 353.761 3.700 30 1 FHEF COc1ccc2c(C)c(CCc3nc4ccc(C#N)cc4[nH]3)c(=O)oc2c1C 586919229 XOLLXYIJVMGZAQ-UHFFFAOYSA-N 373.412 3.952 30 1 FHEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c2c([nH]c1=O)-c1ccccc1CCC2 1661846 MTRQHXFJAFZDNX-UHFFFAOYSA-N 357.369 3.977 30 1 FHEF CC(=N)[C@@H](C#N)C(=O)CSc1nnc(Nc2cccc(C)c2C)s1 4005142 OBEVQHKWJRXIMD-GFCCVEGCSA-N 359.480 3.739 30 1 FHEF Cn1c(-c2ccccc2CC=O)c(Br)c2ccccc2c1=O 66251260 WDXCHTDKJOIXOM-UHFFFAOYSA-N 356.219 3.709 30 1 FHEF C=CCn1ncc2c(NS(=O)(=O)c3ccc(C)cc3)ccc(OCC)c21 95564361 DHQOXMSJMXCOHW-UHFFFAOYSA-N 371.462 3.730 30 1 FHEF C/C=C\C[C@@H](C)C[C@@H](C)/C(O)=C1/C(=O)N/C(=C\c2ccc(O)cc2)C1=O 473131341 OXQLEPRTPVNYJU-SLYORWRCSA-N 355.434 3.873 30 1 FHEF CC(C)(C)OC(=O)N1CC[C@H](c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)C1 587648406 DMWDPMHYYPOUAS-NSHDSACASA-N 356.382 3.672 30 1 FHEF C=CCN1C(=O)[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2ccccc21 587479084 AWEVDYMWTUZZPL-QFIPXVFZSA-N 363.413 3.738 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)C2CCNCC2)cc1 587906552 KJUCRFKZUXKYRL-UHFFFAOYSA-N 368.864 3.687 30 1 FHEF CC(=O)/C(=C1/Nc2ccccc2O1)[C@]1(C)NCCc2ccc(F)c(C)c21 962374733 MEWPVAHRANJKLW-RABMLOOZSA-N 352.409 3.800 30 1 FHEF CC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@H]2CC=C(C)[C@@H]3CC(=O)C(C)=C3C[C@]12C 1857593833 YDMMAWOPEAEISR-ADNIJMRFSA-N 360.494 3.977 30 1 FHEF O=C(/C=C/c1ccc(CNC23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1)NO 103130114 LJHIJFDWCLDXSN-ZLJZOGSESA-N 360.885 3.625 30 1 FHEF O=C1C(=Cc2ccccc2)N(S(=O)(=O)c2ccccc2)c2ncccc21 2356873935 YKGQGZQACPSQBH-UHFFFAOYSA-N 362.410 3.514 30 1 FHEF COc1cc(F)c(C(=O)c2ccnc(Nc3ccc(C#N)cc3)n2)c(F)c1 230504194 FZZMKUKEMAVUGK-UHFFFAOYSA-N 366.327 3.610 30 1 FHEF in-vitro CCO/C=C(\C(C)=O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587798994 QUYGGTGEHCHOLC-GUJURPRNSA-N 370.262 3.847 30 1 FHEF Cc1ccccc1-c1ccc(Cc2nc3nc(C#N)c(C#N)nc3[nH]2)cc1 587960251 WTHCGDFFFAOGSK-UHFFFAOYSA-N 350.385 3.662 30 1 FHEF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)C=Cc1ccccc12 587605488 ZXLNZBYYWBOUEF-NZQKXSOJSA-N 370.360 3.845 30 1 FHEF COc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894009 OFZCXXHONAFEQH-UHFFFAOYSA-N 366.219 3.852 30 1 FHEF Cc1c[nH]c2c1[C@@]13C[C@H]1CN(C(=O)c1ccc4ccccc4c1)C3=CC2=O 102273686 JZSFLKSDKOKLKC-SBUREZEXSA-N 354.409 3.970 30 1 FHEF C#C[C@](C)(CC)NC(=O)c1sc(C)nc1-c1ccc(OC)c(OC)c1 103182838 XWALQLJJRQAAAC-LJQANCHMSA-N 358.463 3.667 30 1 FHEF C=C(C)[C@H](C)CC(=O)[C@H](C)CCC[C@@]1(C)OCC(=CCO)CC[C@@H]1O 2356404578 RGZQWWIRERFFQN-SGLNWRHMSA-N 352.515 3.813 30 1 FHEF CCCCCCC[C@H](O)CCCCCC[C@@H](C(=O)O)[C@H](O)CCCO 2356464143 ZGUSVPIJHXOQOX-IPMKNSEASA-N 360.535 3.883 30 1 FHEF C=C(C(=O)OC)[C@H]1CC[C@](C)(O)C(=O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1 238784981 ODXYURWJQNZDAO-QIYGMTASSA-N 364.482 3.500 30 1 FHEF C/C=C/CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(/C)OC(C)=O)C2(C)C)CC1=O 238788210 LTNDZDRYUXNFCU-KHEFWORVSA-N 360.450 3.893 30 1 FHEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cnc(Cl)[nH]c-2n1 587090536 XNERXMWGOGKPNK-UHFFFAOYSA-N 372.578 3.883 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[N+](=O)[O-] 587878821 ASEYJPBBIANXGC-UHFFFAOYSA-N 363.200 3.612 30 1 FHEF N#Cc1nc(Cl)cc2nc(-c3cc(Br)cc(C=O)c3)[nH]c12 586983367 ZVAQZJSIFZJUTR-UHFFFAOYSA-N 361.586 3.725 30 1 FHEF COc1ccc([C@]2(C[C@H](C)C#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587428964 RMHNUQRAEXROJM-CYYCYGDNSA-N 363.413 3.896 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C(=O)CCC(=O)O)c1 587901953 BORLJWZHYXCIEE-UHFFFAOYSA-N 358.777 3.502 30 1 FHEF COc1ccc2c(c1OC)[C@]1(CCCC3=C1C[C@@H](CC#N)O3)N(C)[C@H](C)C2 962628268 HCVIGPGHYPSYGT-VKIFBMEASA-N 368.477 3.916 30 1 FHEF C=CC[C@@]1(OC)C=C([C@@H](C)Cc2ccc3c(c2)OCO3)C(=O)C=C1OC 13311468 VOOSUHYFMLVXPT-LHSJRXKWSA-N 356.418 3.595 30 1 FHEF biogenic C[C@@H]1CC/C(=N/Nc2nc(-c3ccc(Br)cc3)cc(=O)[nH]2)C1 169338797 NCCPAQXEEAJQRS-JPYHIROTSA-N 361.243 3.787 30 1 FHEF N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4ccco4)CC3)C2)cc1 3956054 PWZLQVDYVCVTCP-UHFFFAOYSA-N 363.461 3.670 30 1 FHEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2)s1 12339909 VAADNAYOWSONBT-AWEZNQCLSA-N 358.463 3.846 30 1 FHEF COc1cc(CCC(=O)/C=C/CCc2cccnc2)cc(OC)c1OC 71332560 VGOZOKMLCQBWBY-WEVVVXLNSA-N 355.434 3.798 30 1 FHEF C=CCOC(=O)N[C@H](CC(C)C)/C(C(=O)OC)=C(/C)NCc1ccccc1 102877617 WWXQZCXKUSKIQA-CQGUWYRNSA-N 374.481 3.550 30 1 FHEF C=CCn1c(-c2ccc3c(c2)OCO3)cc2ccc(OC)c(OC)c2c1=O 103278278 ROEWPROHHBTXKG-UHFFFAOYSA-N 365.385 3.600 30 1 FHEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc([N+](=O)[O-])c(C)s1 103873537 AQDIUASQXHIFKW-WUVIJCSQSA-N 362.407 3.946 30 1 FHEF N#Cc1cc(Br)c2[nH]c(C[C@H]3CCc4occc4C3=O)nc2c1 586906348 BUVAJSHMKPDBGB-SNVBAGLBSA-N 370.206 3.778 30 1 FHEF Cc1ccc(-c2nc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c(C)s2)cc1 587011681 BGQFPUZKRHISNZ-UHFFFAOYSA-N 357.402 3.504 30 1 FHEF COc1ccc(C=Nc2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2)cc1 587369418 HOMJQPOVHZNZKU-UHFFFAOYSA-N 372.384 3.862 30 1 FHEF COc1ccccc1[C@@H]1CC=CC(=O)[C@]12C(=O)N(c1ccccc1)N=C2C 653737422 VBZOGVRZFGNJFJ-PGRDOPGGSA-N 360.413 3.717 30 1 FHEF CC=C(C)C(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356594954 NDAJKZJCHFSTHB-YNBFPDEDSA-N 374.477 3.624 30 1 FHEF COc1ccc(/C=N\Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 101421778 BUUNURYMLXPEPA-HAHDFKILSA-N 370.412 3.840 30 1 FHEF N#Cc1ccc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c2c1 587143697 DTFVZMJUDGJCAW-ZDUSSCGKSA-N 359.202 3.579 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn(-c2cccc(C(=O)O)c2)c1 587908827 DFJGXKYODMUXBD-UHFFFAOYSA-N 352.777 3.632 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](C#N)N1CCOCC1 587901901 ZCPFDPFVLKZOAO-HXUWFJFHSA-N 366.848 3.645 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(Oc2ccc(CO)cc2)nc1 587907926 IKBOSYCEQMEMGH-UHFFFAOYSA-N 366.804 3.823 30 1 FHEF C=C(CC)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1 206766894 SUOKHYLYIONABN-UHFFFAOYSA-N 364.405 3.706 30 1 FHEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1ccncc1 103202560 DKJRNEGUIBLRKF-IFXKCEIJSA-N 355.434 3.551 30 1 FHEF N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCCC5)C[C@@H]3N4)cc2)cc1 100104992 PFVJXEGOAAZKSO-NUNAXRQHSA-N 371.484 3.682 30 1 FHEF CC[C@H](C)N1CC(=O)/C(=C(/O)c2cccc(Oc3ccccc3)c2)C1=O 103294483 CWGDLGSCZMOMFU-SXZOAGKDSA-N 351.402 3.958 30 1 FHEF C[C@@H]1CC[C@]2(C1)N=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1 64631661 HULJMBBIVDHUSK-MPBGBICISA-N 350.422 3.765 30 1 FHEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@@]2(CC(C)=C[C@H](O)C1)OCCN2C3=O 2356794955 LOSUIZIXDPLWEQ-GSHUGGBRSA-N 357.494 3.725 30 1 FHEF C=CC[C@]1([C@@H](C)Cc2ccc3c(c2)OCO3)C=C(OC)C(=O)C=C1OC 14440998 XDZAGUJLDOPVEH-LHSJRXKWSA-N 356.418 3.800 30 1 FHEF biogenic CC(C)Oc1ccccc1Oc1ncccc1/C(=N/O)NC[C@H]1CCCO1 72101139 VNUDTLSPMNCMBN-OAHLLOKOSA-N 371.437 3.566 30 1 FHEF CC1(C)Oc2ccc(C#N)cc2[C@H](OC(=O)c2cccc(Cl)c2)[C@H]1O 40860492 FNXUQDCCJRKOFX-DLBZAZTESA-N 357.793 3.642 30 1 FHEF CCCOc1ccc(C#Cc2ccc(C(C)(C)CNC(C)=O)cc2)nc1 142369658 POGWCLASRUDOEV-UHFFFAOYSA-N 350.462 3.684 30 1 FHEF CCCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)NC(=O)NC1=O 95558864 YXQWYGVDVQBPGA-UHFFFAOYSA-N 374.481 3.731 30 1 FHEF CCCCCCCCCCSc1nc(N)nc2c1ncn2CC(=O)O 95603587 BFOBMWHVQUAKLG-UHFFFAOYSA-N 365.503 3.726 30 1 FHEF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCCCC#N 587386057 HRYUUENMBIICEM-IBGZPJMESA-N 366.417 3.975 30 1 FHEF Cc1cc(CO)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878655 OEQSUAHBWABYNZ-UHFFFAOYSA-N 362.256 3.505 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccco2)([C@H](F)C#N)N1 587723186 VKAYBJWZKLNELF-ULMHFPJVSA-N 367.193 3.821 30 1 FHEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2)C1 1857618047 PDWAAPZDESMSNA-DMGPTTAYSA-N 370.424 3.640 30 1 FHEF Cc1ccc(Sc2cncc3sc(/C=N/OCC(N)=O)cc23)cc1 13862339 QDZRLXYXCIDAIW-IFRROFPPSA-N 357.460 3.592 30 1 FHEF C=C1C[C@@](CC)(c2cc3n(c(=O)c2C)Cc2cc4ccccc4nc2-3)OC1=O 27852168 IBYVIOFUBOFJRI-QHCPKHFHSA-N 372.424 3.842 30 1 FHEF O=C(NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)Oc1ccccn1 68573517 WXVLMMIDVFTXSX-UHFFFAOYSA-N 356.144 3.596 30 1 FHEF biogenic CC(C)OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575581 KRPLOVIXXGDVMC-RXMQYKEDSA-N 372.130 3.973 30 1 FHEF biogenic N#Cc1cccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)c1 72124449 NEENUNMYDGJESP-UHFFFAOYSA-N 366.471 3.621 30 1 FHEF COc1ccc(CN/C(=N\O)c2ccnc(Oc3cccc(F)c3)c2)cc1 72182010 JDMWGUJASRCWIK-UHFFFAOYSA-N 367.380 3.947 30 1 FHEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1 100704112 PJJKPKLQWPXUFR-SRIJWZPRSA-N 355.434 3.993 30 1 FHEF C=C(C)[C@@H]1CCC2=C[C@H](C[C@]3(C)O[C@@H]3c3cc(C(=O)OC)c(o3)C1)OC2=O 238736315 PPHCYWKQJLNLQQ-LCPOFBJFSA-N 372.417 3.667 30 1 FHEF N#Cc1cc(Cl)c2[nH]c(-c3cn(-c4ccc(Cl)cc4)nn3)nc2c1 587076863 XLWDQZICQBWTHD-UHFFFAOYSA-N 355.188 3.989 30 1 FHEF N#CC[C@]1(c2ccncc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588292 SFARLGBJQKHJIB-WIYYLYMNSA-N 358.353 3.558 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(Br)c(Cl)nc1N 587910510 FGOSTDPRWVHWRA-UHFFFAOYSA-N 373.037 3.537 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C(N)=O)cc1C(F)(F)F 587913691 CIZGNHMEAPINEK-UHFFFAOYSA-N 353.727 3.866 30 1 FHEF CC(C)(C)C[C@]1(c2ccccc2C#N)N[C@H](C(=O)O)Cc2cc(F)ccc21 962900497 RDYDTNZVPXZRLB-SIKLNZKXSA-N 366.436 3.976 30 1 FHEF CCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC3=NCCN3)s2)cc1 1857646013 CXPSHEJRKZQPLC-BUVRLJJBSA-N 365.506 3.543 30 1 FHEF COc1cc(C=CC(=O)c2c(OC)cccc2OC)cc(OC)c1OC 2356312097 YMGBWNSRDPVVBC-UHFFFAOYSA-N 358.390 3.626 30 1 FHEF COc1ccc(C2=CNN/C2=C2\C=CC(OCc3ccccc3)=CC2=O)cc1 100492624 UXDZXQCRSCQHBJ-BSYVCWPDSA-N 372.424 3.638 30 3 FHEF COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(C)cc3)cc1)C2=O 58591850 GVOZSOFQWPXFRC-XKZIYDEJSA-N 358.417 3.956 30 1 FHEF CC(=O)O[C@H]1C[C@@]23CNC(C)=C2CC[C@H]3[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12 2356480517 GSNDZNARAOJCNA-VSCRBORPSA-N 367.489 3.693 30 1 FHEF CC[C@H](C)[C@H](NC(=O)c1cccc(-c2cc3ccccc3o2)c1)C(=O)NO 2382216028 DARYRCRYUYLUMU-DJJJIMSYSA-N 366.417 3.750 30 1 FHEF C=CCCOc1ccc([C@H](O)[C@H]2OC(=O)c3c(OC)cc(OC)cc32)cc1 2382216529 JGNUEOBXLLNBBN-PMACEKPBSA-N 370.401 3.604 30 1 FHEF N#Cc1cccc(C(=O)NCCc2nc(-c3ccccc3F)cs2)c1 653848778 PZJZXIPIALZEBA-UHFFFAOYSA-N 351.406 3.793 30 1 FHEF COc1ccc(C=O)c2cc(-c3nc4c(C#N)nc(Cl)cc4[nH]3)oc12 586904502 VQQGBJVZNKCSJW-UHFFFAOYSA-N 352.737 3.717 30 1 FHEF CNc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C#N 587880570 RQTPZQRQTLCFIF-UHFFFAOYSA-N 372.255 3.617 30 1 FHEF N#Cc1cc2nc(-c3cccnc3NCc3ccccc3)[nH]c2cc1C#N 587230795 ZPERPSBMQJNOOC-UHFFFAOYSA-N 350.385 3.980 30 1 FHEF Cc1cc(C)cc(C[C@H]2COC3(C=CC(=O)C=C3)N(c3ccccc3)C2=O)c1 1857578344 UVUFWJWNWDTKPL-FQEVSTJZSA-N 373.452 3.917 30 1 FHEF CN(C)c1ccc(-c2cc(-c3cccc(C#N)c3)c3c(N)ncnc3n2)cc1 27992234 ORGNXFDWQWYIOB-UHFFFAOYSA-N 366.428 3.879 30 1 FHEF CC/N=c1\c(N/C(O)=N/Cc2ccc(C)cc2)c(O)oc2ccccc12 103632859 FLZFDURQSWHXFL-FXBPSFAMSA-N 351.406 3.894 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)CCC#N)cc2)cc1 169706242 UMDLBXDJGGRFNU-GOSISDBHSA-N 360.457 3.836 30 1 FHEF C[C@]12CC[C@@H]3c4ccc(CS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2C=O 169726517 OBQOCHNMWFRKOS-RACLHMPKSA-N 362.491 3.746 30 1 FHEF CC(C)COc1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)c(O)c1 202397187 BRZWMRONDDLIIX-UHFFFAOYSA-N 350.374 3.941 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N)c(C#N)c2)N1 587746933 JKTOARLQOIKFQE-XTZNXHDOSA-N 374.257 3.840 30 1 FHEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(C#N)cc1F 587868915 VWDVCPZCZNHMRB-UHFFFAOYSA-N 362.286 3.972 30 1 FHEF C[C@@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897923 ZYVJMLNXXMLSGS-LLVKDONJSA-N 368.285 3.819 30 1 FHEF C=C(C)[C@@H]1C=CC2=C[C@@H](OC2=O)[C@@H](C(=C)C)c2cc(C(=O)OC)c(o2)C1 2356465290 MVRBAGAFRPZIOR-OMWUSAIZSA-N 354.402 3.882 30 1 FHEF N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 4055580 ZINNXGQZKOBOQA-GDBMZVCRSA-N 359.838 3.523 30 1 FHEF C=C1CCC=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@H](C(C)C)[C@H](O)[C@@H]1O 2356512807 FRXDKKVUQWMISA-BURNTYAHSA-N 374.477 3.598 30 1 FHEF COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C[C@H]([C@@]2(C)C1=O)[C@@]34C 2356616183 SGCNQPWDNYMLNN-XFQQLRNTSA-N 374.477 3.640 30 1 FHEF CCCCCCCCCC(=O)Nc1ccc([C@H](O)P(=O)(O)O)cc1 72106495 OCMPGAODELMABA-QGZVFWFLSA-N 357.387 3.934 30 1 FHEF N#Cc1ccc(-c2nc(NC3CCCC3)ncc2C(=O)N2CCCC2)cc1 82154825 WCRDWBVGHLTJON-UHFFFAOYSA-N 361.449 3.606 30 1 FHEF COc1ccc2c(Nc3ccc(N4CCN(C)CC4)cc3)c(C#N)cnc2c1 473119589 BBMCBEAKAGMMBA-UHFFFAOYSA-N 373.460 3.610 30 1 FHEF CCOCC(C)(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O 299816977 HCTZKPLQIGQRPR-BZMVINEVSA-N 364.482 3.539 30 1 FHEF C[C@@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883260 CXGXXCUDMNOJBV-CYBMUJFWSA-N 362.256 3.757 30 1 FHEF CC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C)=CC1=O 587818418 DAZOKQUZVHTMAB-APPDUMDISA-N 350.231 3.793 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nnc(S)n2C)c1 587918722 GMQOFZHJYZDXBH-UHFFFAOYSA-N 355.850 3.833 30 1 FHEF CN1CCc2c(Br)cccc2[C@@]12C=COc1cc(C#N)ccc12 963279301 GLJSRGXAQBYSGM-LJQANCHMSA-N 367.246 3.958 30 1 FHEF CCC(=O)c1c(O)c(CC=C(C)C)c(O)c2c1O[C@@]1(C2)OC(C)=C(C)C1=O 1857591484 QHUZJZYAZAPSQW-OAQYLSRUSA-N 372.417 3.724 30 1 FHEF CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCC(C#N)CC4)ncn3)c2c1 225563908 OFNWMEUAAWYFAD-UHFFFAOYSA-N 362.437 3.547 30 1 FHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587189825 FPXOCLUJYBGRLI-SSDOTTSWSA-N 367.718 3.988 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C(F)(F)F)N1 587707818 XIBGRRGZDDZADY-JVXZTZIISA-N 351.141 3.794 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1NCC2 587888341 LHBAKAYJJNKDRV-UHFFFAOYSA-N 359.256 3.672 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(C)cc(Br)c1N 587910931 ZQSATARBRBWRMS-UHFFFAOYSA-N 351.631 3.797 30 1 FHEF CC=C(C)C(=O)O[C@@H]1[C@]2(C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2[C@@]2(C)C=CC(=O)[C@@]12C 2356735128 XLKVEPHAVHLOFZ-KNXGZAOZSA-N 374.477 3.624 30 1 FHEF COC(=O)[C@@H]1C(=O)C=C(NCCCc2ccccc2)C[C@@H]1c1ccccc1 101700408 YINKNZQXXJWVMG-IRLDBZIGSA-N 363.457 3.639 30 1 FHEF CC(=O)Oc1cc2c(c(C)c1OC(C)=O)C=CC1=C(C)C(=O)CC[C@@]12C 27189735 BKLPEBSWUJUVBO-NRFANRHFSA-N 354.402 3.810 30 1 FHEF CC(C)=CC[C@]12O[C@@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O 2356717809 FLHGDWCPJAQANJ-FGZHOGPDSA-N 368.429 3.806 30 1 FHEF C/N=C1\S/C(=C\c2cc(C)n(CCc3ccccc3)c2C)C(=O)N1C 73138061 KRMQNZGAYXZQKB-PQDITWEDSA-N 353.491 3.880 30 1 FHEF CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccccc21 96908679 CGNHXTFWYCTTOX-UHFFFAOYSA-N 353.447 3.961 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cccc1F 587893562 XRBPNBFMYQKCRQ-UHFFFAOYSA-N 354.183 3.982 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1[C@@H](N)CC(=O)O 587901241 XOPFNEXJVOEDHV-INIZCTEOSA-N 364.228 3.876 30 1 FHEF N#Cc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894501 MOZZMBHFCLFKPQ-UHFFFAOYSA-N 361.203 3.715 30 1 FHEF CCOC(=O)C[C@@H](O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904540 PFQNIMVSUCGWOV-GOSISDBHSA-N 358.821 3.735 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2ncccc12 587888300 FPTRZPOKAWEICP-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF Cn1cccc1-c1cc(-c2ccc(Br)cc2)[nH]c(=O)c1C#N 13920216 KSELWLNUJPDTPD-UHFFFAOYSA-N 354.207 3.682 30 1 FHEF COC(=O)[C@]1(C)CCCC2=C1C(=O)C[C@@H](C)[C@]2(C)CCC1=CC(=O)OC1 1911573537 NBBPKRRFCBHAOP-HBUDHLSFSA-N 360.450 3.525 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C(F)F)cc2)cc1 113411047 BXFLWGZSOKEPPI-OAHLLOKOSA-N 357.400 3.797 30 1 FHEF CC(C)N(C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1)C(C)(C)C 43018996 KOMLXORCKPICOD-JPDJOPTESA-N 367.877 3.615 30 1 FHEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)c1ccccn1 95867984 ZPQDBJZXRDWSBD-VSKRKVRLSA-N 373.456 3.532 30 1 FHEF COc1cccc(C[C@@H]2CCC[C@@H]3[C@H](C=O)NN(c4ccc(F)cc4)[C@H]23)c1 253930697 YDFYVNXCXLADDA-HAFPXEGZSA-N 368.452 3.754 30 1 FHEF N#Cc1ccc(-c2nc3ccc(I)cc3[nH]2)cc1F 587143457 TUFCPEDRTBQESO-UHFFFAOYSA-N 363.133 3.845 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(S(C)(=O)=O)ccc1Cl 587917680 PRFQJZMWMBAUAM-UHFFFAOYSA-N 355.242 3.805 30 1 FHEF O=[N+]([O-])c1cncc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586909800 ILIGPFQTOJVCAB-GOSISDBHSA-N 372.425 3.516 30 1 FHEF CCOC(=O)c1cn2c3ccc(C#N)cc3oc3c(F)c(F)cc(c1=O)c32 1772653843 CLNQNYXWLLGLEE-UHFFFAOYSA-N 368.295 3.525 30 1 FHEF C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(C)=O)[C@@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O 2356430352 JSFOHQVKKXRNJH-DTJCZNDOSA-N 360.494 3.667 30 1 FHEF CC(C)=CCCC(C)=C[C@@H]1C[C@](C)(O)[C@H](CC2=C(O)CC[C@@H](O)C2=O)O1 2356517888 XGLAPBBTLVEMKF-ZXFPDNNPSA-N 364.482 3.514 30 1 FHEF CCCCCCCCc1ccc(CC[C@H](N)COP(=O)(O)O)cc1 36178134 JBPVYJJIRRUCJU-SFHVURJKSA-N 357.431 3.959 30 1 FHEF C=C(C/C=C/C(C)(C)O)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(C)cc(O)c3[C@H]21 71296664 ZOCFYPAYCMVCQS-QOACGZPJSA-N 358.478 3.980 30 1 FHEF CCOC(=O)C(=NOCc1ccccc1)c1cc2c3c(cccc3n1)CC2 587212432 JKGPWLOZRAUATB-UHFFFAOYSA-N 360.413 3.817 30 1 FHEF Cc1cc(C)c2nc(N3CCCN(C(=O)c4ccco4)CC3)c(C#N)cc2c1 20151450 XCZAIVOWTDVZCX-UHFFFAOYSA-N 374.444 3.669 30 3 FHEF C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]45O[C@@]4(C)C(=O)[C@H](C#N)C[C@]5(C)[C@H]3CC[C@@]21C 118920089 VOPNDTFUMCWVME-MVWWKBFJSA-N 357.494 3.620 30 1 FHEF COc1ccccc1NC(=O)[C@@H](C)SC1=CC(=O)c2ccccc2C1=O 28457324 OHRPMYOEZRGWOV-GFCCVEGCSA-N 367.426 3.719 30 1 FHEF CCC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1 35259994 JPPBSAHIVQVDQN-AWEZNQCLSA-N 358.463 3.989 30 1 FHEF COc1cc2c3c(c1)O[C@H](c1cc(Cl)ccc1OCC#N)[C@@H](C2)C3=O 587421573 UNKMNWSUDHCRMM-IFXJQAMLSA-N 355.777 3.740 30 1 FHEF CCOC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c2c1OCO2 587909940 DOCYNOORTKRFRM-UHFFFAOYSA-N 358.777 3.654 30 1 FHEF CCOC(=O)Cc1cnc2ccc(C#Cc3cc(Cl)ccc3OC)cn12 587912600 LLZBTENHBGFLEQ-UHFFFAOYSA-N 368.820 3.502 30 1 FHEF C#CCN1C(=O)[C@@]2(OC[C@@H]3Cc4ccccc4[C@@H]3C=C2C)c2ccccc21 169340293 NFWVXJSXXNNEFS-NRYAXDJKSA-N 355.437 3.794 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3cnco3)cc2)cc1 169706260 AITIGFASXAACEW-QGZVFWFLSA-N 374.440 3.834 30 1 FHEF COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccccc1C#N 66075263 IKFSJCWVARURCZ-SXGWCWSVSA-N 352.371 3.683 30 1 FHEF N#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)NC1CCCC1 95897777 HUDUUGKYIKKSDE-HKBOAZHASA-N 365.477 3.558 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cnn(CCO)c2)c1 587904176 DRFUEJDELRIERF-UHFFFAOYSA-N 352.821 3.604 30 1 FHEF COc1ccccc1C1=CC(=O)C=C[C@@]12NCCc1c2sc(C)c1C 963021487 JKUWJCWTEBCMJT-OAQYLSRUSA-N 351.471 3.937 30 1 FHEF C=C[C@@H]1CN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2C[C@H]1CCOC(C)=O 2356333779 VUUACRJZBMDYES-SXGZJXTBSA-N 354.450 3.548 30 1 FHEF O=C1C=CC([N+](=O)[O-])=C/C1=C\Nc1ccc2nc(-c3ccccc3)[nH]c2c1 104021001 YNWIIQHZVRBJSF-WYMLVPIESA-N 358.357 3.825 30 3 FHEF CCCCCCCCCOc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)O1 43362137 WMNUBZXPBYVZTC-HOTGVXAUSA-N 362.474 3.626 30 1 FHEF O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc(Br)cc1 95593692 ZJNOUYIEKYKULE-YFHOEESVSA-N 366.265 3.797 30 1 FHEF CC(C)(C)OC(=O)Nc1nc(Cc2nc3cccc(C#N)c3[nH]2)cs1 587020348 OPVVBWZVWMSAHX-UHFFFAOYSA-N 355.423 3.829 30 1 FHEF C#C[C@@]1(Cc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601721 GTDBTBDKPJEFMQ-REWPJTCUSA-N 356.377 3.969 30 1 FHEF CCOC(=O)/C=C\c1cc(C#Cc2cc(Cl)ccc2OC)cnc1OC 587908819 CZHVYGRCABEDNR-YFHOEESVSA-N 371.820 3.728 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(=O)C(Cl)=C2)N1 587705280 MGGNJWYNZPDBOT-AYVTZFPOSA-N 356.622 3.579 30 1 FHEF CC(=O)OC[C@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@H]1C3 101696955 FCHGRGOUMXZTFS-CNOZFFSMSA-N 362.510 3.892 30 1 FHEF endogenous,in-man Cc1cccc2c1NC(=O)/C2=C1\Nc2ccc(Br)cc2\C1=N/O 102773434 YJELEODMGMPMCX-DTYMOMKHSA-N 370.206 3.725 30 1 FHEF C=C1C(=O)c2sccc2[C@@H](c2ccc(OC)c(OC)c2)[C@H]1COC(C)=O 61710686 PVXHLLQGGGFFSZ-MAUKXSAKSA-N 372.442 3.829 30 3 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(C)[nH]c1=N 587902609 IHKWDLRWXOXOIH-UHFFFAOYSA-N 351.631 3.627 30 1 FHEF Cc1cc2n[nH]cc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886497 IMVBHFXUWMOJLO-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF COc1c(C#N)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877265 BGAVCMQEIUJHLS-UHFFFAOYSA-N 373.239 3.584 30 1 FHEF C/C(=N\NC(=S)NCc1ccc(Cl)cc1Cl)c1ccccn1 169317608 FPMXJVVONPFURL-KEBDBYFISA-N 353.278 3.777 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 13603690 AZEYSSQIWVQIBS-XMOSRXQISA-N 356.462 3.773 30 1 FHEF CC(=O)OCC(=O)N(O)[C@H](C)c1ccc2oc(-c3ccccc3)cc2c1 13738960 XWMCOEYQRSPVOG-CYBMUJFWSA-N 353.374 3.942 30 1 FHEF COc1cccc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)[nH]c12 26169068 CJMWBNKSRLGWAS-QKFKETGDSA-N 370.408 3.670 30 1 FHEF Cc1ccccc1C(=O)N[C@H](c1cn(C2(C#N)CC2)nn1)C1CCCCC1 95560328 KGOIGGKBRPMSPK-IBGZPJMESA-N 363.465 3.651 30 1 FHEF C[C@@H]1C[C@H]2C[C@@H]2/C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 135707061 YXWAGDSTADMCGH-ZXMKJRAASA-N 362.809 3.560 30 1 FHEF CCCCN(CC)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 143545350 FXRAETVDEZXRJT-MDZDMXLPSA-N 372.513 3.772 30 1 FHEF CCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C#N 587575254 FEHAKYAAGAEESI-WIYYLYMNSA-N 360.369 3.788 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccnc2)N1 587776332 WPVWEDQXQNJMQR-APPDUMDISA-N 360.230 3.675 30 1 FHEF Cc1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894012 OLSHLMCQIVENBK-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF CCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1ccccc1 2382223844 CLVOGYUWBQYLIM-UHFFFAOYSA-N 361.401 3.536 30 1 FHEF C[C@]1(C(=O)Nc2cccc(C#N)c2)CCN1C(=O)C/C=C/c1ccccc1 61926114 BXUHIBGATUOITQ-MECCDNJOSA-N 359.429 3.591 30 3 FHEF COC(=O)[C@]1(C)CC(=O)C=C2[C@@H]1CC[C@H](C)[C@@]2(C)CC[C@@H](C)CCO 2356451363 DEHPMWRYJOFQBA-VSRNGJBKSA-N 350.499 3.916 30 1 FHEF CC(=O)O[C@@H]1CC[C@]2(C)C(CCc3ccoc3)=C(C)C(=O)[C@H](O)[C@@H]2C1(C)C 2356606627 WURVHQYPIFSXKQ-UGGKCQTMSA-N 374.477 3.847 30 1 FHEF C[C@]1(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@H]3CCC(=O)C=C3CC[C@@H]12 2356654908 OWFLSPIWPBVLBX-ZCLUNYJNSA-N 362.466 3.906 30 1 FHEF CCc1cnc(N2[C@H](C#N)[C@@H](c3ccc(C#CC(C)C)cc3)[C@H]2CO)s1 95898321 DBBLKINRPPNEJI-VAMGGRTRSA-N 365.502 3.570 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)C(F)F)c1 587915869 YUYMHTCVSVHOGP-UHFFFAOYSA-N 356.777 3.745 30 1 FHEF COCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883222 BHVSVVYFDLJTKA-UHFFFAOYSA-N 362.256 3.850 30 1 FHEF C[S@](=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)C(C)(C)O2)cc1 13976652 ZQWARQVZZNHMEM-RUZDIDTESA-N 362.397 3.948 30 1 FHEF C#Cc1cc(Oc2cnc(N)nc2NC(=O)CCC)c(C(C)C)cc1OC 202440293 ZUNWRHDMWSTQFZ-UHFFFAOYSA-N 368.437 3.703 30 1 FHEF CN1C(=O)/C(=N\Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc21 1857553299 HEZZGPMPTNSYAW-PGMHBOJBSA-N 352.394 3.742 30 1 FHEF COc1ccc2[nH]c3c(=O)n(N=C[C@H]4[C@@H](C)CC(C)=C[C@H]4C)cnc3c2c1 2356438065 QTBQTTBAAXXJAQ-JKIFEVAISA-N 364.449 3.959 30 1 FHEF N#C[C@@H](C(=O)O)[C@@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc21 100785752 WQSLYTXYUKXSPX-GDBMZVCRSA-N 374.318 3.560 30 1 FHEF C#Cc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 26156502 AOSQRCWQPUUAHV-VOIUYBSRSA-N 364.404 3.643 30 1 FHEF Cc1cccc2oc(=O)c3c(c12)OC(C)(C)[C@@]3(C)CC(=O)[C@@H]1OC1(C)C 2356490891 YSIRSWUYXWUCIM-UWJYYQICSA-N 356.418 3.667 30 1 FHEF COC(=O)C1=CC(=O)[C@H](C(C)C)CC(=O)[C@@H](C)CCC[C@H](C)CC(=O)C1 2356518403 OWHOHGUNUYXGTA-MPGHIAIKSA-N 364.482 3.692 30 1 FHEF COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C[C@H]([C@@]2(C)C1=O)[C@]34C 2356616182 SGCNQPWDNYMLNN-JOWFKGNYSA-N 374.477 3.640 30 1 FHEF CC(=O)N[C@H](C)C#Cc1cnc(Sc2ccc(OC(C)C)cc2)s1 35791363 QITHKHDNMMBPIG-CYBMUJFWSA-N 360.504 3.958 30 1 FHEF C=CCOc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c(O)c1 82154884 XRNRNYYUDKZIAU-UXBLZVDNSA-N 370.401 3.879 30 1 FHEF C[C@H](O)CCCCCCCCCC/C=C\C#C/C=C\OC[C@@H](O)CO 140306998 JPVHGPAQJWEPFH-SMRXFIIOSA-N 352.515 3.711 30 1 FHEF C#CCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC 587401267 VMEXRRGBDZMNMB-IBGZPJMESA-N 351.402 3.694 30 1 FHEF COC(=O)/C=C\c1ccc(C#Cc2cc(Cl)ccc2OC)c(OC)c1 587899596 ALIMZWIBKSEKQE-WZUFQYTHSA-N 356.805 3.943 30 1 FHEF C=CCn1nc(Cl)c2ccc(N/C(C)=C3\C(=O)C=C(C)OC3=O)cc21 1857567822 HSOTYNKUAQBCMC-LFIBNONCSA-N 357.797 3.591 30 1 FHEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 103522094 ZXAYATNLXKEPOC-ONZPZFSWSA-N 355.390 3.787 30 1 FHEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cccnc2)no1)NO 28701794 SITLCQPORCSLQV-OAHLLOKOSA-N 358.442 3.861 30 1 FHEF CC=C(C)C(=O)OCc1c2c(c(OC)c3occ(C)c13)C(=O)[C@@H]1O[C@H]1[C@H]2C 2356635630 FBZSDKQMXBAROQ-LFBSBKMHSA-N 370.401 3.826 30 1 FHEF CC1=C(C)C(=O)C(/C(=C/CCCCC(=O)O)c2cccnc2)=C(C)C1=O 38153636 YKGIXGOMOSUPPZ-RQZCQDPDSA-N 353.418 3.915 30 1 FHEF CC1(C)Oc2ccc(C#N)cc2[C@H](OC(=O)c2cccc(Cl)c2)[C@@H]1O 40860494 FNXUQDCCJRKOFX-IRXDYDNUSA-N 357.793 3.642 30 1 FHEF COc1ccc(CNC(=O)ONC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 96285648 PWZVMLLSOTUYRO-UHFFFAOYSA-N 372.465 3.559 30 1 FHEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc4ncccc4c1)[C@@H](C2)C3=O 587436589 RSMKUESOMWITOF-HTAPYJJXSA-N 356.381 3.800 30 1 FHEF N#CCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882139 MMJDWDYBVOXIAD-UHFFFAOYSA-N 373.239 3.606 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(OCC(F)(F)F)c(N)c1 587913732 FBKAWRCPNDYDDS-UHFFFAOYSA-N 356.731 3.667 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cnn(CC(=O)O)c2)c1 587904820 YLCSETUCFFPBQR-UHFFFAOYSA-N 366.804 3.697 30 1 FHEF COc1cccc2cc3c(nc12)[C@](C)(c1sc(O)c(C#N)c1C)NCC3 963055738 JYGCZTWWYAAWCX-HXUWFJFHSA-N 365.458 3.600 30 1 FHEF C[C@@H]1CC[C@H](C(C)(C)S)[C@@]2(C1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962902842 SXFGAGIRANWACG-HAJMXCNMSA-N 351.487 3.765 30 1 FHEF CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)C[C@H]1C#N 1857582828 TWMYRETUXQDSJQ-CQSZACIVSA-N 351.841 3.615 30 1 FHEF C=CCCN(C1=NCCN1)c1c(Br)cccc1Br 28234232 UMCUXPZLAXDTER-UHFFFAOYSA-N 373.092 3.553 30 1 FHEF C=C1[C@H](C)CC[C@@]2(C)c3c(OC)c(O)c(C(C)(C)O)c(O)c3C(=O)C[C@H]12 33832626 NHLQPIOUCQBSFL-NNJUXLKUSA-N 360.450 3.780 30 1 FHEF biogenic,in-vitro COC(=O)[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C 195426282 AJNSXFPWDVDTMJ-WBADGQHESA-N 359.469 3.826 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2CO2)cc1 587883316 GGHZJHWOBFJXST-GOSISDBHSA-N 360.240 3.775 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)C=C2Cl)N1 587708504 YCUJPQXJVSQHGS-VXJOIVPMSA-N 356.622 3.579 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(O)cc1F 587893072 LLWJZNWONFBRCX-UHFFFAOYSA-N 370.182 3.688 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c([N+](=O)[O-])cn1 587910438 ARILLTJAYPQYCI-UHFFFAOYSA-N 367.586 3.814 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cc(C(=O)O)c(C)n2)cc1 587906864 WNIZXIYHYHAIFZ-UHFFFAOYSA-N 366.804 3.941 30 1 FHEF O=C(CCC[C@@H](CCC(=O)Nc1ccccc1)Cc1ccccc1)NO 1772650954 QANFVEVZXYUNSY-SFHVURJKSA-N 354.450 3.940 30 1 FHEF CC(C)CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100089875 FFRJRVNKSZLOCM-UEXGIBASSA-N 354.555 3.884 30 1 FHEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1cc2c(s1)CCC2 26824212 KHMUFNIZLOSDSG-UHFFFAOYSA-N 356.856 3.605 30 1 FHEF CC(C)=CCCC(C)=CCCC(C)=CC[C@]12O[C@@H]1[C@H](O)C(CO)=CC2=O 2356508702 NXKIAZOEVGWPKT-YPAWHYETSA-N 360.494 3.796 30 1 FHEF CS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccncc2)c2ccccc2)cc1 64479847 QGVVRVXIAQZHAX-HMMYKYKNSA-N 363.438 3.909 30 1 FHEF CCCCCCCC(=O)N[C@H](c1ccccc1)[C@H](C)OP(=O)(O)O 43967707 FPDRUQTXTISTSU-YOEHRIQHSA-N 357.387 3.702 30 1 FHEF CCOC(=O)Cc1ccc(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587903485 HAMOKAAWVWOWDB-UHFFFAOYSA-N 373.792 3.762 30 1 FHEF Nc1c(Cl)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877396 IIWMLSLFIOLBAU-UHFFFAOYSA-N 367.663 3.939 30 1 FHEF Cc1cc2c(cc1F)[C@@]1(NCC2)C(Br)=CC(=O)c2ccccc21 962375702 ORFMPEWVNRUQRB-LJQANCHMSA-N 372.237 3.999 30 1 FHEF C=CC[C@@H]1NN2C(=O)[C@@H](C)[C@@H]3c4ccccc4C=NN3[C@@H]2c2ccccc21 203465171 ROIQASUPEIMXAV-VJICWTENSA-N 358.445 3.690 30 3 FHEF COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc(OC)c1 3832366 QSVJJSNSEULONW-UHFFFAOYSA-N 365.389 3.884 30 1 FHEF CC(=O)O/N=C1/C(c2c(O)[nH]c3c(Cl)cccc23)=Nc2ccccc21 40764010 NGSVCYNFUQEHQK-CJLVFECKSA-N 353.765 3.929 30 1 FHEF CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1n1cc(-c2ccccc2)nn1 96904275 SKZPRPFMFVHUMQ-NRFANRHFSA-N 371.396 3.628 30 1 FHEF CCOc1ccc2c(=NN=Cc3cccc(OC)c3OC)cc(C)[nH]c2c1 299807658 MINDIGHKSZKIER-UHFFFAOYSA-N 365.433 3.827 30 1 FHEF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1 587164067 QRBUKHZNPHIPBM-INIZCTEOSA-N 373.229 3.987 30 1 FHEF O=C(CCCC/C=C\c1ccccc1NS(=O)(=O)c1ccccc1)NO 13604317 XUPPREQRAIYWLI-WMZJFQQLSA-N 374.462 3.566 30 1 FHEF C=C1CCN(c2ccc(C(=O)NCc3ccc(C)cc3)cc2[N+](=O)[O-])CC1 15935437 NOVKUGLEZRKVAL-UHFFFAOYSA-N 365.433 3.990 30 3 FHEF C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccncc2)n1 1857619239 VQLSGGSBTNIXEJ-UHFFFAOYSA-N 367.484 3.743 30 1 FHEF COc1cc(/C=C2\CN(C)C/C(=C\c3ccc(F)cc3)C2=O)cc(OC)c1 1857644971 IUZYRQHYOKKCKB-YPOGWSRFSA-N 367.420 3.824 30 1 FHEF CC(=O)O/N=C1/C(c2c(O)n(C)c3c(Cl)cccc23)=Nc2ccccc21 40762423 DLOJBLQJJBLAOL-CJLVFECKSA-N 367.792 3.939 30 1 FHEF N#Cc1c(N[C@@H]2CCCNC2)cc(Nc2ccccc2Cl)n2nccc12 45253781 OJNHMQCXEHWVAB-CYBMUJFWSA-N 366.856 3.767 30 1 FHEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NC[C@H]2CCCO2)cc1 72100814 RVTFULIAJHHHKF-OAHLLOKOSA-N 373.478 3.809 30 1 FHEF COc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)c1 96273036 XKEXELQBOPSMOW-UHFFFAOYSA-N 374.465 3.750 30 1 FHEF C[C@@H]1C/C=C/CC/C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 169293855 FJVQHTGEXYKKBS-XDRMLTLGSA-N 350.798 3.704 30 1 FHEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)COC(C)=O)[C@@H]1C/C=C1\C=COC1=O 169346720 NWLJVTWKAKGQQQ-WFULINSZSA-N 374.477 3.686 30 1 FHEF C[C@H](C#N)[C@]1(c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587773028 HGJNHLJFORSNJR-SEDUGSJDSA-N 374.257 3.921 30 1 FHEF CC(C)c1nn2ncccc2c1-c1ccnc(Nc2cccc(C#N)c2)n1 1857593476 XVNVRWKWILAFJS-UHFFFAOYSA-N 355.405 3.925 30 1 FHEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@@](C)(COC(C)=O)[C@@H]1CC3=O 2356329787 LUHBOTKDTDNYKX-XJOJJDAPSA-N 358.478 3.877 30 1 FHEF C=CCOc1cccn2c(N(C)C(=O)c3ccccc3F)c(CC)nc12 61930207 NBJUISITRRQECI-UHFFFAOYSA-N 353.397 3.877 30 3 FHEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1ccc(Cl)s1 26818805 OOPNEZAERDSZEP-UHFFFAOYSA-N 351.236 3.770 30 1 FHEF CCN1C(=O)CS/C1=N/c1ccc2c(c1)nc(C)n2Cc1ccccc1 101086950 DATGCWCCAPJLNA-LSDHQDQOSA-N 364.474 3.976 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)N(C)C)cc2)cc1 113410630 NBXFSFSZMJXJKY-QGZVFWFLSA-N 350.462 3.687 30 1 FHEF C=C1C(=O)O[C@@H]2[C@@H](O)C(C)=CCCC(C)=CCCC(COC(C)=O)=CC[C@@H]12 2356490894 YTTIJMUWWAOHLU-ACRUOGEOSA-N 374.477 3.791 30 1 FHEF C[C@@H](O)CCCCCCCCCCC=CC#CC=COC[C@@H](O)CO 2356688702 JPVHGPAQJWEPFH-RTWAWAEBSA-N 352.515 3.711 30 1 FHEF COc1ccc([C@@H](O)C#CCOCc2ccc(SC)cc2)cc1OC 82153747 ISRZAUGKZBVVLD-SFHVURJKSA-N 358.459 3.679 30 1 FHEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C(=O)C=[N+]=[N-] 95607305 BYZYTRSYQSXYLC-MODRPBMJSA-N 368.477 3.573 30 1 FHEF C=C(C)[C@@H]1CCC2=C[C@@H](C[C@]3(C)O[C@@H]3c3cc(C(=O)OC)c(o3)C1)OC2=O 257157210 PPHCYWKQJLNLQQ-BFZSTLQHSA-N 372.417 3.667 30 1 FHEF COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1 653841655 MRHRACKJKBOJEI-UHFFFAOYSA-N 362.385 3.734 30 1 FHEF COc1ccccc1CC(=O)c1nc2cc(C(F)(F)F)c(C#N)cc2[nH]1 587928640 AJACMZQTQNLRPI-UHFFFAOYSA-N 359.307 3.887 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C#N)ccc2O)N1 587731503 ICZLZJMEQRTCFF-XLFHBGCDSA-N 361.214 3.789 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N)c(C#N)c2)N1 587750374 TYZXPEBDHKJADS-MGNBDDOMSA-N 374.257 3.840 30 1 FHEF CCCCC(=O)C1=C[C@@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@H]3C1 169294987 VHWLVTFNNRYYCX-VMXDCPSBSA-N 367.489 3.660 30 1 FHEF CC(=O)Oc1ccccc1/C=C/C(=O)/C=C/c1ccccc1OC(C)=O 1644451 RNHOOXNUFNRJSM-PHEQNACWSA-N 350.370 3.833 30 1 FHEF COc1ccc(/C=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)cc1 103288962 MRGIBIQVKAGQFJ-YBFXNURJSA-N 357.387 3.551 30 1 FHEF COC1=CC=C/C(=C2\N=C(N3C[C@@H](C)C[C@H](C)C3)c3ccccc3N2)C1=O 100476807 OKBNMKUIAONUCJ-RYQOADHGSA-N 363.461 3.717 30 3 FHEF O=C1C(c2ccc(F)cc2)=COC12CCN(Cc1ccc(F)cc1)CC2 26278640 OTBGSMLTKVRBTA-UHFFFAOYSA-N 355.384 3.940 30 1 FHEF O=C1NC(=O)[C@](CC#Cc2ccc(Cl)cc2)(Sc2ccccn2)S1 26027779 XFPZFILCXZOTJA-QGZVFWFLSA-N 374.874 3.948 30 1 FHEF CCC=CC[C@H](O)C=CC=CC=CC=CC(=O)[C@H](O)CC=CCCC(=O)O 2356487022 LUPPRXHPUZNWES-PZJWPPBQSA-N 374.477 3.670 30 1 FHEF CCOC(=O)Nc1cc(N/N=C/c2ccccc2)c2[nH]c(=S)[nH]c2n1 27724036 SFXLVUYOALXKKZ-RQZCQDPDSA-N 356.411 3.635 30 1 FHEF C=C[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356618242 KIOFINGEIWYSNY-YCUGNYPVSA-N 374.521 3.625 30 1 FHEF C=C(CC(=O)[C@H](C)CCC[C@]1(C)O[C@@H]1CCC(=CCO)CO)C(C)C 2356660652 LECHPDAMCTWYFO-HBGVWJBISA-N 352.515 3.813 30 1 FHEF Cc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587877565 BCNAHYRQFXTSAM-UHFFFAOYSA-N 361.272 3.903 30 1 FHEF COC(=O)[C@@H](C)C(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904173 DOTZLPXGHXYQCW-ZDUSSCGKSA-N 356.805 3.740 30 1 FHEF N#Cc1cc2nc([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2cc1C#N 587167737 QZHQVPNGCMTOFP-GOSISDBHSA-N 374.379 3.814 30 1 FHEF COC(=O)/C=C/c1ccc(C#Cc2cc(Cl)ccc2OC)nc1Cl 587910626 KTSJGKJQNCNVFD-BJMVGYQFSA-N 362.212 3.983 30 1 FHEF CCOC(=O)c1nn(Cc2c(Cl)cccc2Cl)c(OCC)c1C#N 587875693 GSCCHDIZTODXAM-UHFFFAOYSA-N 368.220 3.685 30 1 FHEF CC(C)c1nn(C)c2c1[C@](CC#N)(c1cccc(Br)c1)NCC2 962913209 BMWLLTITUFBIPH-SFHVURJKSA-N 373.298 3.609 30 1 FHEF O=C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1COc1ccccc1 13441366 KXSLBQUEDYJUCD-HXUWFJFHSA-N 359.425 3.806 30 1 FHEF CC(C)(C)c1ccc([C@H]2c3ccccc3CCN2CCC(=O)NO)cc1 1857638891 VKWCRUROUCJUAM-NRFANRHFSA-N 352.478 3.827 30 1 FHEF C/C(=N\N=C(/S)N1CCN(c2ccc(Cl)cc2)CC1)c1ccccn1 29216986 VXFXOMIPECTEAW-KGENOOAVSA-N 373.913 3.567 30 1 FHEF Cc1cccc(Oc2nc(C)ccc2/C(=N/O)NCC[C@H]2CCCN2C)c1 72103389 PQCNUYWRNVKRRV-QGZVFWFLSA-N 368.481 3.700 30 1 FHEF C[C@]1(C#N)CCC[C@@H]1Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12 146063783 ADGZEMSWFJNDIG-GHTZIAJQSA-N 359.433 3.594 30 1 FHEF COC(=O)C(C)(C)NCc1ccccc1C#Cc1cc(Cl)ccc1OC 587901823 VLJLPGGYULJUJC-UHFFFAOYSA-N 371.864 3.790 30 1 FHEF CCOC(=O)c1cc(N)c(NC)c(C#Cc2cc(Cl)ccc2OC)c1 587899284 AEZXIUYANDREOI-UHFFFAOYSA-N 358.825 3.549 30 1 FHEF C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1cccc([N+](=O)[O-])c1 103274946 CAHMIBLSWLKVCC-RYUDHWBXSA-N 366.417 3.788 30 1 FHEF COc1ccc2[nH]c3c(=O)n(N=C[C@@H]4[C@@H](C)C=C(C)C[C@H]4C)cnc3c2c1 2356438064 QTBQTTBAAXXJAQ-JJRVBVJISA-N 364.449 3.959 30 1 FHEF C=C(C)[C@@H]1C[C@H](OC(=O)C=C(C)C)[C@]2(C1)C(C)=CC(=O)[C@@H](OC(C)=O)[C@H]2C 2356533382 CKNVPAIUDXWYLB-STTWETDUSA-N 374.477 3.934 30 1 FHEF C=C(C)CC=C[C@@H]1O[C@](C)(CC(=C)[C@H](C)C[C@H](O)C[C@@H](O)CO)C[C@H]1C 2356779483 SYQIFDIGMSUBBN-FKOZLKKJSA-N 366.542 3.769 30 1 FHEF O/N=C(/c1ccnc(Oc2cccc3c2CCCC3)c1)N1CCSCC1 72184469 LYLDNJYVCSPADJ-XDOYNYLZSA-N 369.490 3.937 30 1 FHEF C=C(C(=O)OC)[C@H]1CC[C@](C)(O)C(=O)CC/C(C)=C/CC[C@]2(C)O[C@@H]2C1 238764694 ODXYURWJQNZDAO-QSQZHANQSA-N 364.482 3.500 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(F)cn1 587896349 QVIILSUPQOMPFN-UHFFFAOYSA-N 371.626 3.891 30 1 FHEF CNC(=O)/C(=N/OC)c1ccccc1Oc1ccc(Cl)c(Cl)c1 103192950 QWOJOFUYIIHUBT-HMMYKYKNSA-N 353.205 3.882 30 1 FHEF O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)c2ncccc21 26018164 MYPWAFRFHWLPBA-UHFFFAOYSA-N 363.598 3.786 30 1 FHEF CC(=O)O/C(C(=O)/C=C/c1ccc(O)cc1)=C(O)\C=C\c1ccc(O)cc1 72170612 ZIGHIWZDRBKRGJ-LSVNUZANSA-N 366.369 3.726 30 1 FHEF CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1ccc(C)cc1 43442948 LPZYQYWOVLEOFM-MRXNPFEDSA-N 357.387 3.622 30 1 FHEF COc1cc2c3c(c1)O[C@H](c1cc(C#N)ccc1Br)[C@@H](C2)C3=O 587414418 VEFURYZEZQQLOB-SCLBCKFNSA-N 370.202 3.818 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)s1 587898550 IWTQQPXOBRREMG-UHFFFAOYSA-N 359.665 3.814 30 1 FHEF CCOC(=O)c1[nH]c2cccnc2c1C#Cc1cc(Cl)ccc1OC 587911493 JHYZYSSPMXHDHO-UHFFFAOYSA-N 354.793 3.801 30 1 FHEF CC[C@@]1(c2ncnn2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193112 KPGFXJRIMGNYJC-IRLDBZIGSA-N 357.461 3.592 30 1 FHEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccncc2)c2ccc(Cl)cc12 1857615539 YDJZBSZDFWQZCU-HKUYNNGSSA-N 368.820 3.501 30 1 FHEF CCc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O 2356319390 DBIANHQAKBUORZ-UHFFFAOYSA-N 366.413 3.924 30 1 FHEF C=C(CC(=O)[C@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@H]1O)C(C)C 101395193 GFGVUFXKCXIGEE-SEMUQVCGSA-N 352.515 3.813 30 1 FHEF CN(C)c1sc(C#N)c2c1-c1nc(Nc3cccc(O)c3)ncc1CC2 71788651 AGUVBYOGMNUYPF-UHFFFAOYSA-N 363.446 3.691 30 1 FHEF in-vitro CCOc1ccc2/c(=N\N=C\c3cccc(OC)c3OC)cc(C)[nH]c2c1 38889719 MINDIGHKSZKIER-LPYMAVHISA-N 365.433 3.827 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)C=C2Cl)N1 587708502 YCUJPQXJVSQHGS-AYVTZFPOSA-N 356.622 3.579 30 1 FHEF C=C(C)[C@H]1Oc2c(cc(C(C)=O)c(OC)c2OC)[C@H]1OC(=O)C(C)=CC 2356390332 YESBGCSSGBXNIK-NVXWUHKLSA-N 360.406 3.794 30 1 FHEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)c3cnco3)cc2)cc1 113414126 RHRIMUGMKXPPTJ-INIZCTEOSA-N 360.413 3.964 30 1 FHEF COC1=C(O)c2c(O)c3c(c4c(C)cc(O)c(c24)C1=O)O[C@H](C)C3(C)C 2356490131 XXKJBDTZZBQBCP-MRVPVSSYSA-N 356.374 3.687 30 1 FHEF Cn1cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587886469 IBXXAIMDHVIASX-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF Cc1ccc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1C#N 587187185 DKIKOAKCHLVAEF-UHFFFAOYSA-N 356.179 3.871 30 1 FHEF Clc1c(Br)cnc2nc(C=NOCc3ccccc3)[nH]c12 587191263 WTPUUZHGAIMFER-UHFFFAOYSA-N 365.618 3.925 30 1 FHEF C#CCOc1ccc(Cl)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587422354 YPWJZGXKPNBBGM-QRWLVFNGSA-N 354.789 3.849 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Cl)nc1 587877033 SLPNCPMIVHSHBJ-UHFFFAOYSA-N 367.663 3.947 30 1 FHEF O=C[C@H](c1ccccn1)[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961613884 IAKRHDNCMUEAKW-NVXWUHKLSA-N 357.251 3.546 30 1 FHEF C=C(C)[C@H](O)Cc1c(OC(C)=O)ccc(C(=O)/C=C/c2ccccc2)c1O 1857572814 YCJWULGVBHVYLA-WAEYIKQSSA-N 366.413 3.693 30 1 FHEF C#CCNC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1 1183431809 USSVOUAGCCVDDV-UHFFFAOYSA-N 365.473 3.851 30 1 FHEF COc1ccc(/C=C2/C(=O)ON=C2c2ccc(Br)cc2)cc1 63539359 CFULEOIKQZVYRT-XNTDXEJSSA-N 358.191 3.802 30 1 FHEF CCCC#CC#C/C=C\C(=O)OC/C=C/c1cc(OC)c(OC)c(OC)c1 224899492 HVLQFFFGJMWZML-XSOQQASASA-N 368.429 3.632 30 1 FHEF COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@H]1c1ccccc1 40379059 YTHJDJHUXOLFMR-YJBOKZPZSA-N 356.809 3.577 30 1 FHEF O=C(/C=C/c1ccccc1)c1ccccc1OC[C@H](O)CN1CCCCC1 96941780 QDPFVWGPFYMKCV-FBRRREGBSA-N 365.473 3.808 30 1 FHEF C/C(=N\NC(=S)Nc1ccccc1Br)c1ccc(C)cn1 2382222904 NHSICKZPEDXUOR-YBFXNURJSA-N 363.284 3.863 30 1 FHEF CC[C@@H](C(=O)c1coc2cc(C#N)ccc12)N1C(=O)c2ccccc2C1=O 587279242 PMPGTHVFTGIEED-KRWDZBQOSA-N 358.353 3.562 30 1 FHEF CC[C@H](C)CC(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1 1772609130 NLEHAPUXTKSBPP-AZCDHQAESA-N 350.422 3.815 30 1 FHEF COc1ccc(COc2ccc(NC(=O)c3ccncc3)cc2C#N)cc1 1857745436 PVFFCBHROPRGRB-UHFFFAOYSA-N 359.385 3.793 30 1 FHEF C[C@]12OC(=N)[C@](C#N)([C@H]1c1ccccc1)C(C#N)(C#N)[C@H](c1ccccc1)O2 4126806 SECSTAJUVLINRG-JEEBJRHZSA-N 368.396 3.809 30 1 FHEF Cc1ccc(/C(=N/O)N2CCCC2)c(Oc2c(F)c(F)cc(F)c2F)n1 72186401 XMHYNXXZIUCHAT-KQWNVCNZSA-N 369.318 3.970 30 1 FHEF CCOc1ccccc1Oc1ncccc1/C(=N\O)NCc1ccncc1 72185116 MLLQZMPLWOVTOE-UHFFFAOYSA-N 364.405 3.593 30 1 FHEF COc1ccc(O)c(-c2csc(N/N=C/c3ccc4c(c3)OCO4)n2)c1 95589177 YIJSCLFDJHXNNO-UFWORHAWSA-N 369.402 3.699 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)oc1Br 587912724 XCCJTEKTZMTEPL-UHFFFAOYSA-N 369.598 3.891 30 1 FHEF N#Cc1cc(Cl)c2[nH]c(-c3cnn4cc(Br)cnc34)nc2c1 587006064 GNDDFSHWLNPZLF-UHFFFAOYSA-N 373.601 3.560 30 1 FHEF COc1cccc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893408 RTMSWEYPQSEKRB-UHFFFAOYSA-N 366.219 3.852 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2[nH]ccc2cc1O 587886017 YTNLAAGUYAKMOU-UHFFFAOYSA-N 373.239 3.891 30 1 FHEF CC(=O)/C(=C1\Nc2ccccc2O1)[C@]1(C)NCCc2ccc(F)c(C)c21 962374725 MEWPVAHRANJKLW-KEDKVEHMSA-N 352.409 3.800 30 1 FHEF CC(C)CNC[C@@H](O)COc1ccc(/C=C/C(=O)c2ccccc2)cc1 28891119 WPUCDUDJPHJWSI-XEDBTPMOSA-N 353.462 3.568 30 1 FHEF N#C[C@H](c1ccnc(NCc2ccncc2)n1)c1nc2ccccc2s1 34462036 QHPXOPWCQBDGPX-CQSZACIVSA-N 358.430 3.749 30 1 FHEF C=CC[C@@]12C=C(OC)C(=O)C[C@@H]1O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C 238735591 FRJUAHMCMUPARH-CUCDBKBVSA-N 358.434 3.845 30 1 FHEF CCOC(=O)C[C@H](O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905659 DFGFTKYLOYLSLW-SFHVURJKSA-N 358.821 3.735 30 1 FHEF CC1=C(c2ccc3nc(/C=C\C(=O)c4ccc(C)cc4)[nH]c3c2)NNC(=O)C1 587965231 IKVGVZVBADOHAX-KTKRTIGZSA-N 372.428 3.523 30 1 FHEF C=CCn1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587764468 QCEZZSZWLLPLLW-BMLIUANNSA-N 364.262 3.903 30 1 FHEF COc1ccc(C(=O)/C=C/c2cc(F)c(OC)c(F)c2)c(OC)c1OC 13607859 CETSHXXRKLPUFX-FNORWQNLSA-N 364.344 3.895 30 1 FHEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1ccccc1 1857617663 AFENQTDHKKVKHQ-AWEZNQCLSA-N 364.836 3.894 30 1 FHEF COC1=C(O)C(=O)c2c3c(c(O)c4c(C)cc(O)c1c24)C(C)(C)[C@H](C)O3 15273869 GBRUZCJJJDUMPQ-QMMMGPOBSA-N 356.374 3.687 30 1 FHEF biogenic COc1ccc(NC(=O)ONC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 96285641 IAKABCHJYTXIBR-UHFFFAOYSA-N 358.438 3.881 30 1 FHEF Cc1cc(C#N)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878207 RJISRYMTTYJMDS-UHFFFAOYSA-N 357.240 3.884 30 1 FHEF CCc1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879456 DXDIVKQCZITDBU-UHFFFAOYSA-N 361.272 3.848 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc2c(=O)c(C(=O)O)c[nH]c2cc1C 587909542 YWSRHSKYVXXXJE-UHFFFAOYSA-N 367.788 3.597 30 1 FHEF O=C(/N=C1\N[C@]2(CCCCO2)CCS1)c1ccc(Br)cc1 169316204 GEZLXLNNMGRRKW-HNNXBMFYSA-N 369.284 3.569 30 1 FHEF CCCCCCCCCCC[C@@H]1N=C(N)N=C(CCCO)[C@H]1C(=O)OC 169693172 JFLPMSHPXZVXQQ-WMZOPIPTSA-N 367.534 3.607 30 1 FHEF COc1ccc(CCC2=C(O)C(=O)c3cc(OC)cc(OC)c3C2=O)cc1 1857647496 SBNYHYNIEJMTQN-UHFFFAOYSA-N 368.385 3.536 30 1 FHEF N#C[C@@H]1CSC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587374227 OSDSMVUINPNCAT-LLSQANQASA-N 355.390 3.516 30 1 FHEF COc1cc(C#N)c(OC)n1-c1cnc2cc(Br)ccc2c1 587942118 ZCJQYRBCBANXCX-UHFFFAOYSA-N 358.195 3.677 30 1 FHEF N#Cc1cc(-c2ccc(CCC(=O)O)cc2)cc2c1cnn2-c1ccccn1 1772631606 IPZSTPPOLIZHSR-UHFFFAOYSA-N 368.396 3.976 30 1 FHEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NNC(N)=S)CC[C@H]12 2356576057 LYALGFDSSRNLPA-SLEOWIPXSA-N 363.571 3.579 30 1 FHEF C=C(C(=O)OCC)[C@@H]1CC[C@](C)(O)C(=O)CCC=CCC[C@]2(C)O[C@H]2C1 2356632490 DDYTYSVCDPIUID-LGYWMIHWSA-N 364.482 3.500 30 1 FHEF CCCCCCCCN(CCN)S(=O)(=O)c1cccc2cnccc12 43394168 UJSDFAWSAFNIRL-UHFFFAOYSA-N 363.527 3.545 30 1 FHEF C=CCN(C)c1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1 49071988 ZENXLZOOOONYJL-UHFFFAOYSA-N 351.475 3.789 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cncc(CC2(O)CCOCC2)c1C 587908123 LXRLYDKBDRAXNJ-UHFFFAOYSA-N 371.864 3.536 30 1 FHEF N#Cc1cc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2cc1C(F)(F)F 587962743 XCFDSVYTZXZPSC-UHFFFAOYSA-N 359.307 3.671 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(C)nc1-c1ccc(C#N)cc1)O2 587393198 ZMTOLRZGIMJIAF-LJQANCHMSA-N 358.401 3.556 30 1 FHEF Cc1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccnc2[nH]1 587888011 APEXAGJIGLHGDG-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF C=C[C@]1(C)C=C2[C@H](O)[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1 1772576022 IDRBQTNVBUQWTF-MKXNZWAPSA-N 362.510 3.769 30 1 FHEF CC=CC1=CC2=C[C@@H]3[C@@H](C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 2356482123 GFSMXLMQRWMHON-PLMTUMEDSA-N 356.418 3.567 30 1 FHEF CCCCCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)NCCC 38146121 OAYVSXYEGJKMFW-IBGZPJMESA-N 357.498 3.933 30 3 FHEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCC2)[C@H](CO)N1C(=O)NC1CCCC1 95866617 RJHZBFZEBLQHQJ-HKBOAZHASA-N 365.477 3.558 30 1 FHEF N#Cc1cc(Cl)c2[nH]c(CSc3nc(-c4cccnc4)no3)nc2c1 586967418 WRYYVERGTGRKRP-UHFFFAOYSA-N 368.809 3.825 30 1 FHEF C=CCOc1ccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 15595517 NNANEGSFWSYBBH-DHZHZOJOSA-N 369.417 3.929 30 1 FHEF CCC=CCC(=O)C=CC=CC=CC=C[C@@H](O)[C@@H](O)CC=CCCC(=O)O 2356343770 UKRCOMRGFCFHQM-RTWAWAEBSA-N 374.477 3.670 30 1 FHEF CSc1cc(-c2ccc(OCCN3CCCCC3)cc2)oc(=O)c1C#N 28349075 GOWRFINKECLGLV-UHFFFAOYSA-N 370.474 3.765 30 1 FHEF COC(=O)[C@]1(C)CC(=O)C=C2[C@@H]1CC[C@H](C)[C@]2(C)CC[C@H](C)CCO 2356451360 DEHPMWRYJOFQBA-BRYJNJBFSA-N 350.499 3.916 30 1 FHEF C#CCNC[C@H](O)COc1ccc(-c2ccc(Cl)cc2Cl)cc1 96934642 KWFKJIFKODHGOJ-HNNXBMFYSA-N 350.245 3.623 30 1 FHEF C=C1CC[C@@H]2C(C)(C)[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC 238748483 PATPXUKYSPLHNV-GDURWMRKSA-N 350.499 3.626 30 1 FHEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)o1 587880068 CRFVLBUHIYGDHJ-UHFFFAOYSA-N 370.619 3.763 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)COC2 587885185 YHTFUEQHEHTOGG-UHFFFAOYSA-N 360.240 3.734 30 1 FHEF C#CCOc1ccc(-c2nc3c(I)cccc3[nH]2)cc1 587564970 ZSNGMOBEKWRFEI-UHFFFAOYSA-N 374.181 3.847 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccnc2)N1 587776335 WPVWEDQXQNJMQR-PIGZYNQJSA-N 360.230 3.675 30 1 FHEF COc1ccc(Cl)cc1C#CCc1ccc(S(C)(=O)=O)cc1Cl 587917406 JJNKZCGPWJEBAX-UHFFFAOYSA-N 369.269 4.000 30 1 FHEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12C=CNn1cccc12 963192415 JDAXHYSJWRAWQC-JTHBVZDNSA-N 352.441 3.925 30 1 FHEF CCN1C(=O)/C(=C/c2ccccc2O)S/C1=N\c1cccc(C(=O)O)c1 13660585 JZHZQCPUCYHPQS-CMLHKUKGSA-N 368.414 3.714 30 1 FHEF CCCCC[C@H](C(C)=O)[C@H](C=O)/C=C/[C@@H](O)C/C=C\CCCC(=O)O 169622128 DCTVMVBKWMOBEQ-LBONXFAWSA-N 352.471 3.705 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@H]1C(C)=CCS1(=O)=O 2356660392 DZRBOYRYIIIJJU-HDHSKVTNSA-N 366.523 3.983 30 1 FHEF CC[C@H](C=C(C)C=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O)CO 2356744963 RZNMCGWGYUMEOL-CQSZACIVSA-N 369.417 3.569 30 1 FHEF O/N=C1\CCc2cc(-c3cn(C4CCNCC4)nc3-c3ccncc3)ccc21 39110119 KWEFZSZCLBHIEQ-YYADALCUSA-N 373.460 3.661 30 1 FHEF in-vivo Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2F)n[nH]1 71318232 HIHOEGPXVVKJPP-JTQLQIEISA-N 355.352 3.575 30 1 FHEF in-vitro CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(F)cc1 40392772 CCCIBBNPMNYTBS-LJQANCHMSA-N 362.422 3.935 30 1 FHEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@@H]3O 238753808 IYUCSYOUMNJQMK-ALDSWXGRSA-N 360.494 3.668 30 1 FHEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(Br)o1)[C@@H](C2)C3=O 587417758 PXFOQGLPNKOQKD-APPDUMDISA-N 374.190 3.607 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c([N+](=O)[O-])ccc(OC)c1[N+](=O)[O-] 587900558 RADFVGPOTPJLMG-UHFFFAOYSA-N 362.725 3.573 30 1 FHEF C=CCOc1ccccc1CNC[C@H](O)c1cc(Br)cs1 14966877 ZBHDWQSXKZJWRC-AWEZNQCLSA-N 368.296 3.899 30 1 FHEF C=C[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 118921466 XFPRUZZSDZVOAJ-LYZFPTTKSA-N 360.538 3.978 30 1 FHEF CCCCCCCCCCCCS(=O)(=O)NC[C@H](O)c1ccncc1 95573042 XBGATKLXGCSPIU-IBGZPJMESA-N 370.559 3.955 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc2c(Br)n[nH]c2c1 587912334 LTJVYPDWOSCCRV-UHFFFAOYSA-N 362.614 3.782 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)([C@@H]2CCCOC2)N1 587733968 QHBJCCBUENDOHI-CJBNDPTMSA-N 367.262 3.658 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc(Br)n1 587910481 CYYAOFKNLKKAOO-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF N#Cc1cc2nc(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)[nH]c2cc1C#N 587269862 HZMDQYBOFLDHBL-UHFFFAOYSA-N 366.340 3.943 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(OC(C)=O)c(OC)cc1C#N 587899878 FPNNDZJIXJIAMP-UHFFFAOYSA-N 355.777 3.554 30 1 FHEF CCCCC/C=C\C[C@@H](C=O)[C@H](/C=C/[C@@H](O)CCCC(=O)O)C(C)=O 169622121 NAVKVZDJPSOUFI-FHEBZHCZSA-N 352.471 3.705 30 1 FHEF O=C1Nc2c(Cl)cccc2C1=NNC(=S)Nc1cccc(Cl)c1 473124118 NBLPCNZOAWIPRG-UHFFFAOYSA-N 365.245 3.636 30 1 FHEF CC(C)(C)OC(=O)Nc1nc(Cc2nc3ccc(C#N)cc3[nH]2)cs1 587020227 IUDBJQITDDXDJC-UHFFFAOYSA-N 355.423 3.829 30 1 FHEF CCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2CCOC)cc1 584904986 NNYRUSJDMFVRJF-JHRGVAJVSA-N 367.474 3.894 30 1 FHEF in-vitro N#CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587570486 IYKQAAKGRLKIDL-UGKGYDQZSA-N 373.364 3.997 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn(Cc2cc(C)c(C(=O)O)o2)c1 587909213 MGGNLZXQUBVSSV-UHFFFAOYSA-N 370.792 3.593 30 1 FHEF C/N=C1\C[C@@H]2c3cc(OC)c(OC)cc3CCN2C2=C1C(=O)CC(C)(C)C2 5501183 HCAKIQYLVSJAIQ-LGVXEURYSA-N 368.477 3.721 30 1 FHEF O=C1/C(=C/c2ccccc2)Oc2c1c(O)cc(O)c2-c1ccc(O)c(O)c1 1857752786 WCTDUONFKGXBSE-IUXPMGMMSA-N 362.337 3.792 30 1 FHEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 4050045 NUSCJYKVEGTJQK-FUHWJXTLSA-N 371.799 3.601 30 1 FHEF CC1=C2C(=NC3=C(C(=O)CCC3)[C@@H]2c2ccc(C)o2)N(c2ccccn2)N1 103917663 QYBSHGGWJSRJDD-HXUWFJFHSA-N 360.417 3.785 30 3 FHEF CC(=O)O[C@@H]1C=CC(=O)C2=CCCC3(Oc4cccc5cccc(c45)O3)[C@H]21 2356829388 IXWSRRUXXCNCOB-TZIWHRDSSA-N 362.381 3.714 30 1 FHEF C[C@@H](c1cc(=O)[nH]c(Nc2ccc(C#N)cc2)n1)c1c(F)cccc1F 73314543 PUXHNDXVAHKQCO-NSHDSACASA-N 352.344 3.815 30 1 FHEF COc1cccc2c(=O)c3c(OC(C)C)cc(OC[C@@H]4CO4)cc3oc12 1772639133 JMUSRSMMTQTPJY-CYBMUJFWSA-N 356.374 3.520 30 1 FHEF COc1ccc(/C=C2/C(=O)C[C@@]3(c4cccc(O)c4)CCN(C)[C@@H]2C3)cc1 13744393 ABVYYLMONIBFMA-OSVBQNSNSA-N 363.457 3.789 30 1 FHEF NCCCCCCCCNC1=CC(=O)c2cc3ccccc3cc2C1=O 101619790 RCWBQFWUCAKMGR-UHFFFAOYSA-N 350.462 3.992 30 1 FHEF CC1=C(C(=O)c2ccc(F)c(F)c2)[C@@H](c2cccc(O)c2)NC(=S)N1C 64311338 LKDIPPCIJWMRIU-QGZVFWFLSA-N 374.412 3.688 30 1 FHEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1COC(=O)[C@@H]2CCC=C(C)C(=O)OC 2356767387 CHMJTHCMQMJKCL-NPGRCNIMSA-N 362.466 3.579 30 1 FHEF CC(C)c1cccc(Oc2cc(/C(=N/O)NC[C@@H]3CCCO3)ccn2)c1 72180420 FDSVPZHVXRQUAG-SFHVURJKSA-N 355.438 3.902 30 1 FHEF CCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C 81979725 YANFCSHVDLFAIY-GOSISDBHSA-N 358.543 3.944 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(/C=C\CO)cc1 587883766 XBNRXWJVECIDIX-RQOWECAXSA-N 374.267 3.709 30 1 FHEF N#CC[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573263 YRXPVROUHSFXJH-UGKGYDQZSA-N 373.364 3.869 30 1 FHEF COc1ccc2c(c1O)CC/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 1857548581 JVAXXRUKKGGTAQ-UKTHLTGXSA-N 370.401 3.639 30 1 FHEF CC[C@H](C)C(O)=C1C(=O)[C@@H](CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C1=O 2356347511 TXIMOSYXHVUECK-ZSDSOXJFSA-N 362.466 3.625 30 1 FHEF C=C1[C@@H]2[C@H](OC)[C@@]3(C(=O)CCc4ccccc4)[C@@H](CCC[C@]13C)[C@H]2CO 2356368198 MKXQZCOZSZNNSY-HXDKXCNLSA-N 354.490 3.804 30 1 FHEF C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O 59114034 TXFFWCPTQAOPNJ-QGZVFWFLSA-N 359.473 3.708 30 1 FHEF CC(=N)[C@H](C#N)C(=O)CSc1nnc(Nc2cccc(C)c2C)s1 36372559 OBEVQHKWJRXIMD-LBPRGKRZSA-N 359.480 3.739 30 1 FHEF COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1cc(O)cc(O)c1 40875462 HTKHKNFYBBGJMI-FNORWQNLSA-N 370.401 3.922 30 1 FHEF O=C(NCCCC/N=C/c1c(O)ccc2ccccc12)c1ccccc1O 45366907 QYSOCOHJOWWXNS-HZHRSRAPSA-N 362.429 3.880 30 1 FHEF C#CCOc1cccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)c1 45357891 BNRSGICIOHHHGO-PKNBQFBNSA-N 352.386 3.621 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc2nc(C)oc12 587907800 VFNWKILQMRWLQM-UHFFFAOYSA-N 355.777 3.985 30 1 FHEF Cc1ccc(C(=O)NC2=C(c3ccccc3)C(=O)c3ccccc3C2=O)o1 169304164 GTKNPIPEWJVANP-UHFFFAOYSA-N 357.365 3.808 30 1 FHEF CCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(C)cc1 1857595190 KXXPQBBZMYKXPW-VXLYETTFSA-N 371.466 3.794 30 1 FHEF C=CCOc1c2ccc(C(=O)N(CC)c3ccc(OC)cc3)cc2nn1C 8801884 UKQPZZHKUTZDGU-UHFFFAOYSA-N 365.433 3.813 30 3 FHEF CCOP(=O)(CCCN(O)C(=O)CCCc1ccccc1)OCC 103301475 VANBSTANGRWSCU-UHFFFAOYSA-N 357.387 3.883 30 1 FHEF C=C(C)CC=C[C@@H]1O[C@](C)(CC(=C)[C@H](C)C[C@H](O)C[C@H](O)CO)C[C@@H]1C 2356779486 SYQIFDIGMSUBBN-UFMPMKONSA-N 366.542 3.769 30 1 FHEF C=CC[C@@]12C=C(OC)C(=O)C=C1O[C@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C 214111325 URBCBHTUEUNACZ-SIJSFFJVSA-N 370.401 3.691 30 1 FHEF CCOc1cc2c(cc1O)C/C(=N\O)C[C@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 40454236 XSKVNHVTCBKDBD-NMODCBAVSA-N 359.466 3.838 30 1 FHEF Brc1c[nH]c2nc(-c3coc(C#Cc4ccccc4)c3)nc-2n1 586901575 NPNRNIOMWWVSQK-UHFFFAOYSA-N 365.190 3.727 30 1 FHEF CCCc1c(O)ccc2c1O[C@H](c1ccc(C#CCCO)cc1)CC2=O 587492848 YVKHZJPDWFTULT-NRFANRHFSA-N 350.414 3.785 30 1 FHEF N#Cc1cc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2cc1C(F)(F)F 587119389 WTOFSRPAAIPHFP-UHFFFAOYSA-N 373.260 3.911 30 1 FHEF Cc1cc(Cl)ccc1C#Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587066615 FOXJYRMGANBEJQ-UHFFFAOYSA-N 356.725 3.741 30 1 FHEF CC[C@H](O)[C@H](C)C=CC(=O)[C@H](C)C[C@H](C)[C@H]1OC(=O)C(C)=C(O)[C@H]1C 2356387861 JUVXYCKZNDPBCU-OEPIAXBQSA-N 352.471 3.575 30 1 FHEF CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 103637483 ORVACIWFPOGOSU-IDTYTIONSA-N 372.218 3.501 30 3 FHEF C/C=C(/C)C(=O)OCc1c2c(c(OC)c3occ(C)c13)C(=O)[C@H]1O[C@H]1[C@@H]2C 66251652 FBZSDKQMXBAROQ-HHTLWVCYSA-N 370.401 3.826 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(Nc3ccccc3)n2)cc1 113410748 GBBIRCORXRBLIS-QGZVFWFLSA-N 370.456 3.687 30 1 FHEF CC[C@@H](COC(C)=O)C(=O)O[C@@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 2356505452 FPBRMVCJFCMGIS-ZFWWWQNUSA-N 362.422 3.735 30 1 FHEF Cc1ccccc1[C@@]1(C=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587813427 CNJMPVZWFSPHFA-KZULUSFZSA-N 362.242 3.873 30 1 FHEF Nc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882673 IZUDRQBTHGRLER-UHFFFAOYSA-N 367.663 3.939 30 1 FHEF OCc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587090245 OCDUVWMCJUYTGC-UHFFFAOYSA-N 366.183 3.980 30 1 FHEF N#CC[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586819 JWWBXQBFPNPTTH-GHTZIAJQSA-N 358.353 3.558 30 1 FHEF COc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894725 XNWVVRCLBNCCKZ-UHFFFAOYSA-N 366.219 3.852 30 1 FHEF CCO/C=C(\C(C)=O)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598051 SVPWQPXGWBKPPV-QYQICGCLSA-N 368.385 3.622 30 1 FHEF Cc1cc(F)c(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893274 PJIKMFLDYOEHOB-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF COc1ccc(C(=O)NCCCCC/C=[N+](\[O-])Cc2ccccc2)cc1 1857598651 VDPCHJQKPWZPRV-KQWNVCNZSA-N 354.450 3.767 30 1 FHEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 4295866 MHXAKXDJAJCDEB-SJLPKXTDSA-N 371.799 3.601 30 1 FHEF Nc1ncnc(C#Cc2ccc([N+](=O)[O-])cc2)c1-c1ccc(Cl)cc1 28646552 XFBWVOFMEBKMQV-UHFFFAOYSA-N 350.765 3.687 30 1 FHEF Cc1ccccc1S(=O)(=O)/N=C(\O)Nc1ccc(C(F)(F)F)cc1 26493328 BERSQHHKKFEMLO-UHFFFAOYSA-N 358.341 3.729 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1[C@H](N)CC(=O)O 587901250 XOPFNEXJVOEDHV-MRXNPFEDSA-N 364.228 3.876 30 1 FHEF C=CC[C@@](C)(N)c1nc2cc(Br)c(Br)cc2[nH]1 587257898 QGVIRGFDFVBVRO-GFCCVEGCSA-N 359.065 3.838 30 1 FHEF C=CC[C@H]1C[C@]2([C@H](C)Cc3c(F)cc(OC)cc3F)OCOC2=CC1=O 1857591760 HNJCKARBCXNXTO-MTJIALIYSA-N 364.388 3.944 30 1 FHEF C=C(C)[C@@H](O)CCC(C)=CCOc1c(OC)cc(C=CCO)cc1OC 2356456912 VRWJOXWNQZYZGC-SFHVURJKSA-N 362.466 3.752 30 1 FHEF CC1=C(C(=O)N2C[C@H]3C[C@]34C2=CC(=O)c2[nH]cc(C)c24)Cc2ccccc21 100950195 UTIYUUSKABTBAO-IQMFZBJNSA-N 356.425 3.533 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(Oc3ccccc3)nc2)cc1 113412061 WEEQFCBVUIVALD-QGZVFWFLSA-N 371.440 3.736 30 1 FHEF CCCCC[C@H](O)/C=C/[C@H](C(C)=O)[C@H](C=O)C/C=C\CCCC(=O)O 38619136 MLLWPVVMXGUOHD-LBONXFAWSA-N 352.471 3.705 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C=O)cc(OC)c(OC)c1OC 587900545 RVWHHLXNKXEELZ-UHFFFAOYSA-N 360.793 3.587 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(NCCCCO)c1 587903224 ALQFHWHMOIRIAQ-UHFFFAOYSA-N 354.837 3.804 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(C(=O)O)n1 587910745 QMSLCZQSCRWVAC-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF Cc1ccc(-c2ccccc2/C=N/OCCN2CC[C@H](C(=O)O)C2)c(C)c1 1857585763 DOJKYZMCGHXJNC-WQZUMXOESA-N 366.461 3.727 30 1 FHEF COc1c(C)c(OC(C)=O)cc(OC(C)=O)c1C=CC(=O)c1ccccc1 2356375569 BTCFWHNHCQLUFN-UHFFFAOYSA-N 368.385 3.750 30 1 FHEF O/N=C1/CCc2cc(-c3cn([C@@H]4CCC[C@H]4O)nc3-c3ccncc3)ccc21 100411201 STYRMQOOVKCOCM-KQIJINCESA-N 374.444 3.823 30 1 FHEF CC[C@@H](C)/N=C1\N=C2C(C)=CC=CN2C(=O)\C1=C/Nc1ccc(OC)cc1 136242279 RQJYQACIMOAGKC-JGWJKXJJSA-N 364.449 3.902 30 3 FHEF O=Cc1sccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896472 NJRIPSRNTURNGL-UHFFFAOYSA-N 352.242 3.578 30 1 FHEF C=CCn1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587760777 QPHJTRNGMLXDQC-MGPLVRAMSA-N 350.235 3.594 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#CCO)cc2)N1 587828053 REIVMXNSWJNADW-BLVKFPJESA-N 374.253 3.556 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3ccncc3)[C@H](C)[C@H]21 1772614633 BIEVTSNHEOIGKQ-AWOILWNCSA-N 355.434 3.551 30 1 FHEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@]4(CCC(=O)O4)[C@@]34CO[C@@H](C4)[C@@]12F 1857579400 SAKSIVSPCSOXMD-FYUADOIGSA-N 374.452 3.675 30 1 FHEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2cccc(Oc3ccccc3)c2)C1 1857620546 KVUXJASXQYJJHW-GNFOSXPUSA-N 368.433 3.626 30 1 FHEF CC(C)(C)NC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CCN4C3=CC[C@]12C 100819537 RNZZVODXMPJOQO-SUWCGCSTSA-N 356.510 3.790 30 1 FHEF C=CCOc1c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2nn1C 8762926 GNWYQOUTBAIIPR-LJQANCHMSA-N 361.445 3.946 30 3 FHEF O=C(/C=N/O)NCCCCCCCNc1ccnc2cc(Cl)ccc12 28346353 XRLMZULXXDMLOU-YDZHTSKRSA-N 362.861 3.827 30 1 FHEF CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3O[C@@H]3CC[C@@H]2[C@](C=O)(CCc2ccoc2)[C@@H]1C 2356654585 DEHPQNAPMXNCHC-LDCGIHFQSA-N 360.450 3.553 30 1 FHEF CC=C[C@@H](O)CC1=C(CCCCCCCC(=O)OC)[C@@H](OC)CC1=O 2356710672 NUBCAXKWKWEUNG-BEFAXECRSA-N 352.471 3.502 30 1 FHEF C=C1CCC=C(C(=O)O)C[C@@H](OC(=O)CC(C)C)CC(C)(C)C[C@H]1O 2356755543 UOHKYYOYRPLGHM-IAGOWNOFSA-N 352.471 3.863 30 1 FHEF CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C 34987350 IFKSLVQLRLKBBZ-ZRDIBKRKSA-N 372.513 3.676 30 1 FHEF Cn1c(C#N)ccc1-c1ccc2c(c1)[C@](C)(c1ccsc1)OCC(=O)N2 40423964 OPPYDCXBDREGJT-FQEVSTJZSA-N 363.442 3.857 30 1 FHEF C/C(COc1ccccc1)=N\N=C1\S[C@@H](c2ccccc2)C(=O)N1C 95575647 JWWSARSBISHNND-IDCDULEISA-N 353.447 3.744 30 1 FHEF O=CCCC[C@]1(C2CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603460 OTJSWDUIKCYRHC-WIYYLYMNSA-N 352.386 3.872 30 1 FHEF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(C#N)cc3[nH]2)cc1 587244867 NLNUNPPOUOHCCK-UHFFFAOYSA-N 357.373 3.574 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2c(c1)nc(C)n2C 587911944 ZDZXKMZHJZQMEQ-UHFFFAOYSA-N 368.820 3.730 30 1 FHEF N#Cc1cnc2ccc(F)cc2c1N1CCC(Oc2ccc(F)nc2)CC1 1772644260 FYXSMUQNNSCPKB-UHFFFAOYSA-N 366.371 3.827 30 1 FHEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2-c2ccccc2F)C1 1857554002 QDHPSRWPAXOPNC-QIWJOQEQSA-N 370.424 3.640 30 1 FHEF O=S(=O)(Nc1ccc2c(c1)/C(=N/O)c1ccccc1-2)c1ccccc1F 102940068 SJHNCEZKOYCERN-XUTLUUPISA-N 368.389 3.834 30 1 FHEF C=C1CC[C@H]2CC[C@@H](OC(=O)CC(C)=C[C@H](OC(C)=O)C1)C(=O)C2(C)C 2356520151 BNJSOSQFSVHRRK-RCCFBDPRSA-N 362.466 3.912 30 1 FHEF C=C1[C@H]2CC=C(C)[C@H]2[C@@H](O)[C@@H]([C@H](C)CC=CC(C)(C)O)C[C@H]1OC(C)=O 2356665243 ZEYWUXNXKNBVDB-MFGAOICXSA-N 362.510 3.791 30 1 FHEF CNC(=O)/C(CCCCCCC(=O)Nc1ccc2ccccc2c1)=N\O 71318392 AORDKLWQKPQXIS-NKFKGCMQSA-N 355.438 3.695 30 1 FHEF O=C1CCCC2=C1[C@H](c1ccc(F)cc1Cl)N=C(c1cccnc1)N2 45352435 NIGQGEYWZYKTOF-SFHVURJKSA-N 355.800 3.972 30 1 FHEF C=C1CC[C@@H](C(C)C)/C=C/C[C@@](C)(O)CC(=O)C[C@@](C)(O)CC[C@@H]1O 238736426 DQKQSISVMQRRMJ-WJHDDKCHSA-N 352.515 3.547 30 1 FHEF O=[N+]([O-])c1ccccc1C(=Nc1ccccc1)c1c(O)cc(O)cc1O 254044030 AUHFOUMTECBUMR-UHFFFAOYSA-N 350.330 3.881 30 1 FHEF CCOC(=O)c1cc2nc(C#Cc3cc(Cl)ccc3OC)ccc2[nH]1 587913547 WDWUUKOHRKYACG-UHFFFAOYSA-N 354.793 3.801 30 1 FHEF COc1ccccc1CC(=O)c1nc2c(Br)cc(C#N)cc2[nH]1 587932633 WZNITBDKOLVNSA-UHFFFAOYSA-N 370.206 3.631 30 1 FHEF N#Cc1cc2nc([C@@H](N)Cc3cccc(C(F)(F)F)c3)[nH]c2cc1C#N 587114212 RFHJBALSQRFHCF-AWEZNQCLSA-N 355.323 3.568 30 1 FHEF CN(C)CCOc1ccc2nc(CSc3ccccc3C#N)[nH]c2c1 586964983 PMUGWZHLWOKKGU-UHFFFAOYSA-N 352.463 3.667 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1cc(C(=O)O)n[nH]1 587902628 IYCLGIASXRGAAQ-UHFFFAOYSA-N 352.777 3.837 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccncc1I 587917482 KLACLWSCPTXUSQ-UHFFFAOYSA-N 369.589 3.748 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(N)c1Cl 587903326 CPJZOPCADGMXNK-UHFFFAOYSA-N 350.201 3.771 30 1 FHEF COC(=O)[C@]12CCC[C@](C)(C=O)[C@@H]1CCc1cc(C(C)C)c(OC)c(O)c12 1857611530 QFEJDDXYLXDDGI-KNXBSLHKSA-N 374.477 3.887 30 1 FHEF C[C@H](COC(=O)c1ccccc1)CC1=C(O)C(=O)c2ccccc2C1=O 101018230 NLXZRCWQMMYUSA-ZDUSSCGKSA-N 350.370 3.761 30 1 FHEF C=C1[C@@H]2CCC(=O)[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]3C/C=C(/C2)[C@@H]1O 103567374 IPUDZZWUQYMIAT-MTRBVJEPSA-N 360.494 3.977 30 1 FHEF biogenic,in-vitro NC(N)=Nc1nc(-c2ccc(CNc3cc4ccccc4[nH]3)s2)cs1 27107146 AACAAGNVXDJOGK-UHFFFAOYSA-N 368.491 3.870 30 1 FHEF C#C[C@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1cccc(C(F)(F)F)c1 2356842154 MLHSCWMZIGULLI-XEZPLFJOSA-N 352.356 3.598 30 1 FHEF C[C@@]1(C#N)CCC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12 146064352 ADGZEMSWFJNDIG-NQIIRXRSSA-N 359.433 3.594 30 1 FHEF C=C1/C=C/C[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@@H]2O 238743641 MFQMDGWMCMFFMH-MCIMDNDQSA-N 360.494 3.545 30 1 FHEF CCn1nc(C)c(Br)c1C(=O)c1coc2cc(C#N)ccc12 587277957 BQFPBRFZCDPCLX-UHFFFAOYSA-N 358.195 3.823 30 1 FHEF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C#N)c1 587573194 RXXNKUMHMALLRJ-SIKLNZKXSA-N 373.364 3.975 30 1 FHEF CCOC(=O)[C@@H](C#N)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904525 ORPCFPJZRHPETM-SFHVURJKSA-N 353.805 3.919 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1sccc1[N+](=O)[O-] 587897391 APFSSMAOZJBQKW-UHFFFAOYSA-N 369.229 3.674 30 1 FHEF Cc1c(F)ccc2c1[C@@H]([C@H](C=O)c1ccc(Cl)cc1[N+](=O)[O-])NCC2 962303149 VFJADKKAZCKHKU-RDTXWAMCSA-N 362.788 3.865 30 1 FHEF CC(=O)Nc1sc(NNC=C2C=CC(=O)C=C2)nc1-c1ccc(C)cc1 13122516 OLMAQDIFSAPHPO-UHFFFAOYSA-N 366.446 3.572 30 3 FHEF COc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc(OC)c1 27552365 MKGUHLUSFWWBGW-SOFGYWHQSA-N 358.390 3.626 30 1 FHEF C=C(C[C@H](O)C(C)=CCC[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@@H]1CO)C(C)C 2356450876 LTMLMBIVMJERPN-XIYVOTBMSA-N 352.515 3.764 30 1 FHEF COC1=C/C(=C\Nc2cc(NC(C)=O)c(Cl)cc2Cl)C(=O)C=C1 104031686 ZVTWUFPKPMZGAK-CSKARUKUSA-N 353.205 3.917 30 3 FHEF C[C@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(Cl)=C(O)C3=O 14885633 LTWBQTKGRSVOPR-HXUWFJFHSA-N 368.772 3.854 30 1 FHEF biogenic COc1cccc(/C(O)=N/c2ccc3nc(Cc4ccccc4)nn3c2)c1 74387238 LOFGXCJGOHOHSJ-UHFFFAOYSA-N 358.401 3.965 30 1 FHEF C[C@@H](C#N)[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21 49048901 NYWOWIJSARHKPP-ZKANADHPSA-N 353.205 3.877 30 1 FHEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC(=O)C1=C(OC)[C@H](O)OC1=O 34751925 ARZSPDUBNOFXAB-FVFARJRBSA-N 362.466 3.520 30 1 FHEF biogenic CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ncc1Cl 587910504 FBWUOCRJBPHGDO-UHFFFAOYSA-N 350.201 3.974 30 1 FHEF N#CCC[C@@]1(c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962702494 AGVAFIYHAMBDFA-MJGOQNOKSA-N 358.363 3.880 30 1 FHEF N#Cc1ccc(COc2ccc(NC(=O)c3cccnc3)cc2C#N)cc1 1857630956 QKACFPDDIUALJB-UHFFFAOYSA-N 354.369 3.656 30 1 FHEF Cc1cnc(CNc2ncnc3ccc(-c4cccc(C#N)c4)cc23)cn1 4268449 SRKVNEMICCUKKM-UHFFFAOYSA-N 352.401 3.879 30 1 FHEF CN(C)Cc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cccc(O)c2)ccc1O 103231949 CXSWZYSQWZQWJM-HUUUUXFISA-N 365.429 3.897 30 1 FHEF C=C1CCC(=O)N1c1ccc([C@H](C)C(=O)Nc2cc(C3CC3)[nH]n2)cc1 28476195 MOSIOPGNCROISC-ZDUSSCGKSA-N 350.422 3.670 30 1 FHEF O=C(OCc1ccccc1)c1cc(/N=C/c2cc(O)ccc2O)ccc1O 27984090 SIDPFXFHOQLSKY-WSDLNYQXSA-N 363.369 3.911 30 1 FHEF C#CCN1C(=O)[C@@]2(OC[C@H]3Cc4ccccc4[C@H]3C=C2C)c2ccccc21 195368644 NFWVXJSXXNNEFS-WWEVIYMKSA-N 355.437 3.794 30 1 FHEF CC(=O)OCC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@H]1[C@H]1CO1 238755504 XBOSXIIHRPTNAV-KHKSLBEKSA-N 360.494 3.932 30 1 FHEF COc1ccc(C(=O)n2c3ccccc3c(=O)c3cc(C#N)ccc32)cc1 2382216305 BZNRIRKYAHMCPV-UHFFFAOYSA-N 354.365 3.723 30 1 FHEF O=C(CCCCc1ccn(Cc2cccc(Oc3ccccc3)c2)n1)NO 299822008 MSPZKZOVKAQMNZ-UHFFFAOYSA-N 365.433 3.942 30 1 FHEF Cc1cnc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896098 NKVLFZDMDSENEB-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(Br)cn1 587910448 BEPLYZYJGKZOHO-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(OC(F)F)cc1)O2 587381639 HLNTZZGBCRKJSL-IBGZPJMESA-N 358.344 3.953 30 1 FHEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1cccc2occc12 606268 MKJOONJOQFEIQP-UHFFFAOYSA-N 350.783 3.801 30 1 FHEF CC=CC1=C[C@]2(OC)[C@H](C)[C@H](c3ccc4c(c3)OCO4)C[C@@]2(OC)CC1=O 2356368569 MMNWCQHPSXQSTN-YFNREYABSA-N 370.445 3.784 30 1 FHEF C=CC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](C=C(C)C(=O)OC)C2(C)C)CC1=O 2356444438 VJFUPGQZSXIULQ-BHIYHBOVSA-N 372.461 3.711 30 1 FHEF CCCCCCCCCCCCCCOC1=C(O)O[C@H]([C@H](O)CO)C1=O 101477652 JZJZPSOEHAPCNC-SJLPKXTDSA-N 372.502 3.752 30 1 FHEF COc1cccc(/C=C2\CC/C(=C\c3cccc(OC)c3O)C2=O)c1O 66263433 NVWKLHFCBFSGDK-JOBJLJCHSA-N 352.386 3.945 30 1 FHEF C=C(CC(=O)C(C)=CCC[C@]1(CO)O[C@H]1CCC(C)=CCO)C(C)C 2356777827 DUJPVMUXBHRTDS-LEWJYISDSA-N 350.499 3.733 30 1 FHEF Cc1ccccc1CCNCc1ccc(-c2ccc(C(=O)NO)s2)nc1 40828493 VAJDOIPCQZKIMK-UHFFFAOYSA-N 367.474 3.570 30 1 FHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587189833 FPXOCLUJYBGRLI-ZETCQYMHSA-N 367.718 3.988 30 1 FHEF CN1C(=O)C[C@@H]2CN[C@@](C)(c3ccc(C#N)cc3Cl)c3cccc1c32 963016880 CRUMUVVQZMSBKB-XCLFUZPHSA-N 351.837 3.528 30 1 FHEF CCc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963609474 NJCQUQUSPCPBEH-OYHNWAKOSA-N 350.462 3.958 30 1 FHEF C[C@@]1(CC(F)(F)F)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696010 JTHVSWPANBGIFV-PWSUYJOCSA-N 359.241 3.611 30 1 FHEF CC(C)(C)NC(=O)CONC=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 13122129 FOKNENYPILIWDX-UHFFFAOYSA-N 362.514 3.834 30 3 FHEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccc(Oc3ccccc3)cc2)C1 1857549220 QRSUBTKLXGIBNX-LUJYGJGBSA-N 368.433 3.626 30 1 FHEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 4049971 FDEVJHSPEQAARM-IFMALSPDSA-N 369.424 3.961 30 1 FHEF C=CC[C@@]12C=C(OC)C(=O)C=C1O[C@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C 143165127 URBCBHTUEUNACZ-DRAMBROLSA-N 370.401 3.691 30 1 FHEF biogenic,in-vitro CC(C)(C)OC(=O)Nc1cnc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)s1 587022872 BWMIQKWCYIPBHT-UHFFFAOYSA-N 366.406 3.777 30 1 FHEF N#Cc1cccnc1NCc1cccc(-c2nc3c(Cl)ncnc3[nH]2)c1 587231048 QVBRCNWJKNDEQE-UHFFFAOYSA-N 361.796 3.552 30 1 FHEF N#Cc1cccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c12 587028868 AWYDWLYQWIOIGI-UHFFFAOYSA-N 356.414 3.956 30 1 FHEF CCc1ccc([C@@H](N)CC(=O)O)cc1C#Cc1cc(Cl)ccc1OC 587900573 OSLOVNVVDSVRKZ-SFHVURJKSA-N 357.837 3.785 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ocnc12 587888184 DFDYGAGOAFRNNB-UHFFFAOYSA-N 359.212 3.845 30 1 FHEF O=C(O)CCCCO/N=C(\c1cncnc1)c1cccc(C(F)(F)F)c1 13759496 GSKDOLRDUIVNHN-KQWNVCNZSA-N 367.327 3.519 30 1 FHEF N#Cc1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2 101658873 WMWBLSQJLJPGHW-YIYUENNCSA-N 370.290 3.544 30 1 FHEF C=C[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2 27899366 WWJNYGAZRNOKCU-QGZVFWFLSA-N 353.201 3.932 30 1 FHEF C[C@@H]1O[C@@]12[C@H]1O[C@@H]3C[C@H]2[C@@]2(C)CC[C@H]4[C@@H](CC[C@H]5C[C@@H](O)CC[C@@]54C)[C@@]32O1 2356734073 PIAIPQKSLMXABP-GTDVJMQYSA-N 374.521 3.651 30 1 FHEF N#Cc1ccccc1CSc1nc(SCc2ccccc2)nc(=O)[nH]1 72124543 YMOQXWZHWKGHDL-UHFFFAOYSA-N 366.471 3.621 30 1 FHEF CCCCCCC[C@H]1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1 653821662 KEOQUADZGRDLDB-SFHVURJKSA-N 365.494 3.613 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nccc(C(=O)O)c1Br 587913535 VLBYIZYCMJQBEN-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF CCCc1c(O)ccc2c1O[C@H](CCc1ccc(CC#N)cn1)CC2=O 587484856 GQBXASFGYYECGX-MRXNPFEDSA-N 350.418 3.772 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS)(C(F)(F)F)N1 587707885 XUJPCDYKXGSBNX-KSBSHMNSSA-N 358.198 3.810 30 1 FHEF COc1nccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586910881 SYUIVBSIGVOHNH-GOSISDBHSA-N 357.454 3.616 30 1 FHEF Nc1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894440 KFRIJQXOTTVCJO-UHFFFAOYSA-N 365.235 3.620 30 1 FHEF N#Cc1cc(Br)c2[nH]c(/C=C\C(=O)Nc3ccccc3)nc2c1 587245477 YHCBCNQXHFENLA-SREVYHEPSA-N 367.206 3.849 30 1 FHEF O=C1c2ccc(O)cc2O[C@@]2(CC=CC=CC2=O)[C@@H]1c1ccc(F)cc1 587356021 XYELMSKMRCNURT-TZIWHRDSSA-N 350.345 3.714 30 1 FHEF N#Cc1ccc(OCc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1 587190387 KUOGHYQVRZLGTC-UHFFFAOYSA-N 355.401 3.845 30 1 FHEF N#CC[C@]1(C23CC4CC(CC(C4)C2)C3)N[C@H](C(=O)O)Cc2cccc(F)c21 962896317 JUCFHCGRNKQHCM-IJPMTDEHSA-N 368.452 3.750 30 1 FHEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1 1857582039 RAGGRQFWDPCLFH-KRWDZBQOSA-N 354.475 3.942 30 1 FHEF Cc1ccc(Oc2c(/C=N/OCc3snnc3C)c(C)nn2C)cc1 1857605796 UERVOXLPOBFFDE-GIJQJNRQSA-N 357.439 3.540 30 1 FHEF COc1cc(/C=N/NC(=S)Nc2cccc3ccccc23)ccc1O 1857653984 WEBPANOIYHVSFO-UDWIEESQSA-N 351.431 3.875 30 1 FHEF C=CCn1nc(C(=O)OCC)c(C#Cc2cc(Cl)ccc2OC)c1C 587902732 OGIUIBBQLUDNAO-UHFFFAOYSA-N 358.825 3.616 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C(F)(F)F)N1 587707817 XIBGRRGZDDZADY-JMCQJSRRSA-N 351.141 3.794 30 1 FHEF COC(=O)C(=O)/C=C/c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905920 MWOMKPXPVSWDBV-DHZHZOJOSA-N 354.789 3.504 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C(=O)N2CC(C)C 587908651 FEOUKBXJFVSFNI-UHFFFAOYSA-N 367.832 3.934 30 1 FHEF N#Cc1cc(Br)c2[nH]c(C(C[C@@H]3CCCN3)=C(F)F)nc2c1 587088337 LKPXMZZJKRJTJP-VIFPVBQESA-N 367.197 3.947 30 1 FHEF COc1ccc(Cl)cc1C#C/C=C1\Nc2cc(F)ccc2N(C)C1=O 587916437 KIVOJQGWKKQANN-WCSRMQSCSA-N 356.784 3.812 30 1 FHEF CCN1CC=C2[C@@H](C1)[C@@H](c1ccc(Cl)s1)[C@@H](C#N)C(=N)C2(C#N)C#N 169688622 WUCJUCZPVPNAQH-HSMVNMDESA-N 369.881 3.570 30 1 FHEF COc1ccc(-c2n[nH]c3c2[C@@H](c2ccsc2)[C@@H](C#N)C(=N)O3)cc1 169689389 NAKRIONAUDBKBY-KGLIPLIRSA-N 350.403 3.788 30 1 FHEF COC(=O)[C@]1(C)CC[C@@H]2[C@](C=O)(CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]32C)C1 2356504005 BRJKRSBJVXFRHE-KLSAVCNVSA-N 350.499 3.748 30 1 FHEF CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3O[C@@H]3CC[C@@H]2[C@@](C=O)(CCc2ccoc2)[C@H]1C 2356654587 DEHPQNAPMXNCHC-YJIPDNRWSA-N 360.450 3.553 30 1 FHEF COCC(=O)[C@H]1C(C)(C)CCC[C@]1(C)C1=C(O)C(=O)C(C(C)C)=CC1=O 653861761 NHZYJZFOZVHFQS-PZJWPPBQSA-N 362.466 3.581 30 1 FHEF COC(=O)c1cc(Br)c2[nH]c(C#Cc3ccccc3)nc2c1 587953686 QKBPGGINZAFKQS-UHFFFAOYSA-N 355.191 3.512 30 1 FHEF COCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587901957 BRSOGMZWBIYIQY-UHFFFAOYSA-N 361.781 3.682 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@]2(C)NC(=O)CS2)cc1 587921076 RCQMUVXJHYSGRZ-IBGZPJMESA-N 357.862 3.784 30 1 FHEF C=C[C@@]1(C(C)(C)C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963144734 MCXRMCUVUDFVQE-SGTLLEGYSA-N 366.483 3.817 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 26404143 GKRASGPXVCGJAP-XNPXOOOUSA-N 370.537 3.903 30 1 FHEF Cc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccccn4)[nH]c3C2=O)cc1 26148566 YFJACAXTTGWVLF-UHFFFAOYSA-N 364.792 3.722 30 1 FHEF C=C1CCC(=O)N1c1ccc([C@@H](C)C(=O)Nc2cc(C3CC3)[nH]n2)cc1 28476191 MOSIOPGNCROISC-CYBMUJFWSA-N 350.422 3.670 30 1 FHEF O=C(/C=C/c1ccc2c(c1)Cc1sc(NC3CCCCC3)nc1-2)NO 96923418 YKCSVOFQVQUSMK-VQHVLOKHSA-N 355.463 3.978 30 1 FHEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCN(C)C1=N2 299831552 QPNRBRHJXWGYRU-UHFFFAOYSA-N 358.486 3.884 30 1 FHEF CSc1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896146 KCAYVQIRJSJLLP-UHFFFAOYSA-N 365.285 3.821 30 1 FHEF CCOC(=O)c1s/c(=N\N=C\c2ccc(Cl)cc2Cl)[nH]c1C 5953098 RWKFMSDAGJMQGY-REZTVBANSA-N 358.250 3.803 30 1 FHEF C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CC[C@@H](C(C)(C)C(=O)O)[C@@]1(C)CC(=O)O2 2356506648 HZYKGTTYJMLPRS-UVPINQTDSA-N 352.471 3.553 30 1 FHEF OC1(c2ccc(Cl)cc2)CCN(CC#C[C@@]2(c3ccccc3)CO2)CC1 6581996 HTPBKUNOJQBIMZ-QFIPXVFZSA-N 367.876 3.553 30 1 FHEF COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)cc2OC)c(OC)c1 29053891 BGOHJRNMDGOPSD-VQHVLOKHSA-N 358.390 3.626 30 1 FHEF CC(NC[C@H](C)NC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356736705 JZBTZADGBMEUIM-ASCLSKMBSA-N 370.537 3.592 30 1 FHEF CCCCC[C@@H](O)/C=C/[C@@H](C=O)[C@@H](C/C=C\CCCC(=O)O)C(C)=O 32787881 WJWAORNTZNRHBP-JQCDJAFESA-N 352.471 3.705 30 1 FHEF COc1cc2cc(C(=O)[C@H]3CCC[N@+](C)(CC#N)CC3)sc2cc1OC 261151569 OZVRHFWGWWQRTO-FPTDNZKUSA-N 373.498 3.871 30 1 FHEF N[C@@H]1CCc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884074 CFINYWMTLVORMY-LJQANCHMSA-N 373.283 3.650 30 1 FHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897538 IKIWFNCGILKIOR-UHFFFAOYSA-N 354.258 3.774 30 1 FHEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2)s1 12339908 VAADNAYOWSONBT-CQSZACIVSA-N 358.463 3.846 30 1 FHEF CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)c3cocn3)cc2)cc1 113410883 YWLQBKGTIHQLBB-MRXNPFEDSA-N 360.413 3.964 30 1 FHEF CC(=O)OC[C@@H]1CC[C@]2(C)C(C)=CC(=O)C[C@@H]2[C@]1(C)CCC1=CCOC1=O 2356574565 FCMMTMZFACYHCP-HVJHZFLKSA-N 374.477 3.771 30 1 FHEF CC1(C)CC(=O)C2=C(C1)NC(c1cnccn1)=N[C@H]2c1ccccc1Cl 45388198 KJWRKZMVEWLVFA-SFHVURJKSA-N 366.852 3.864 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2ccncc2)N1 587779779 VZNFLLSICSLVAO-ANTHHZPCSA-N 363.230 3.541 30 1 FHEF C#CCC1(c2nc3ccc(S(=O)(=O)NCCCC)cc3[nH]2)CCCCC1 586879012 NWFGQUMFRXEFRW-UHFFFAOYSA-N 373.522 3.867 30 1 FHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(OCCN(C)C)cc2[nH]1 587189313 AJYVQFZZWOKJKH-CQSZACIVSA-N 350.422 3.515 30 1 FHEF CCOC(=O)[C@H](C#N)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904523 ORPCFPJZRHPETM-GOSISDBHSA-N 353.805 3.919 30 1 FHEF COC(=O)[C@@]1(C)CC(=O)C=C2C1=CC[C@@H](C)[C@]2(C)CC(=O)c1ccco1 1772585853 BTACFNBJGPPGAD-UBWHGVKJSA-N 356.418 3.903 30 1 FHEF C/C(=N\NC(=S)NCc1ccc(Cl)c(Cl)c1)c1ccccn1 169317609 LFDWHQZHYOYAFY-KEBDBYFISA-N 353.278 3.777 30 1 FHEF Cc1cnc(Nc2ccccc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2 205936165 LDNZJTDKNJMMLC-UHFFFAOYSA-N 373.416 3.587 30 1 FHEF C=CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927028 JXVNXJMNUWSGLA-UHFFFAOYSA-N 372.459 3.874 30 1 FHEF CC(C)(C)NC[C@@H](O)COc1cccc(/C=C/C(=O)c2ccccc2)c1 28890974 DKJWGVYCWYLIBZ-JXOMPUQVSA-N 353.462 3.711 30 1 FHEF Cc1csc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc2)c1 82065292 TXAQQENFKCHFFA-KRWDZBQOSA-N 369.490 3.508 30 1 FHEF C/C=C/[C@H](O)CC1=C(CCCCCCCC(=O)OC)[C@H](OC)CC1=O 238775300 NUBCAXKWKWEUNG-FLMOZYKRSA-N 352.471 3.502 30 1 FHEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)CC(=O)C(COC(C)=O)=C[C@H](O)[C@@H]3[C@H]12 238731542 BOIUVRSZWXZMJR-JVDHXMDQSA-N 360.494 3.835 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@@H]2CO2)c1 587881939 GWKRTIXNUAXMIO-SFHVURJKSA-N 360.240 3.775 30 1 FHEF O=C(/C=C\c1ccccc1)c1c(CO)oc2cc(Br)cnc12 587274394 UYKURYDBRQUYNI-SREVYHEPSA-N 358.191 3.979 30 1 FHEF N#Cc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894048 QDCUSIUWJMTGRC-UHFFFAOYSA-N 361.203 3.715 30 1 FHEF Cc1c(F)ccc2c1[C@H]([C@@H](C=O)c1ccc(Cl)cc1[N+](=O)[O-])NCC2 962303147 VFJADKKAZCKHKU-KSSFIOAISA-N 362.788 3.865 30 1 FHEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(C(=O)O)c1cccnc1 963199289 XIQGFJGGOJQUMJ-GMAHTHKFSA-N 369.424 3.533 30 1 FHEF COc1cccc2cc3c(nc12)[C@@](C)(c1sc(O)c(C#N)c1C)NCC3 963055734 JYGCZTWWYAAWCX-FQEVSTJZSA-N 365.458 3.600 30 1 FHEF CCCCCCCCCC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C 169351221 OPRZSKAJNDQYTR-FCGDIQPGSA-N 353.503 3.837 30 1 FHEF CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC2)C3)c1 169708692 GEFZXXPGNGYLMH-HSZRJFAPSA-N 354.457 3.831 30 1 FHEF N#Cc1c(Cl)cccc1OC[C@H](O)CN1CC[C@H](Cc2ccccc2)C1 28128244 HNYKOOXXNHZGFK-QZTJIDSGSA-N 370.880 3.516 30 1 FHEF Cc1ccc([C@H]2CC[C@]3(C)[C@@H](/C=N/OCCN(C)C)CC[C@]3(O)C2)cc1 3946456 SJLNZSZXASXGMV-KMLAZHNTSA-N 358.526 3.974 30 1 FHEF C=C1[C@H]2CCC(=O)[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC=C(C2)[C@H]1O 2356432669 IPUDZZWUQYMIAT-NFXVSDQMSA-N 360.494 3.977 30 1 FHEF N#CCCCn1c(O)c(/N=N\C(=O)[C@@H](O)c2ccccc2)c2ccccc21 102604819 HBXDKWHLKWRDJO-KYAFNBKBSA-N 362.389 3.995 30 1 FHEF C=C1C(=O)c2sccc2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1COC(C)=O 38345614 PVXHLLQGGGFFSZ-CRAIPNDOSA-N 372.442 3.829 30 3 FHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]c2nccc1-2 587887944 CZOBJZLCUJCKPU-UHFFFAOYSA-N 372.255 3.840 30 1 FHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587893864 HUKNSXXSRPSLHA-UHFFFAOYSA-N 366.219 3.852 30 1 FHEF C=C(CN(C)C)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587190191 HUOWZYJUHZHVNO-UHFFFAOYSA-N 364.165 3.799 30 1 FHEF C#Cc1cccc(N[C@@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)c1 1772618213 OWSMBPUEFXZJIR-GOSISDBHSA-N 357.409 3.981 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 101685003 PPYFMDFKTBZAGU-IVUDLBNISA-N 370.537 3.950 30 1 FHEF C[C@]12CC[C@@H]3[C@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 58627859 AZEYSSQIWVQIBS-LJVFZZAOSA-N 356.462 3.773 30 1 FHEF O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)Nc1ccc(Cl)cc1 103216283 ZFHRCLAUHURCPO-UHFFFAOYSA-N 365.245 3.636 30 1 FHEF N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccc(F)nc2)c1=O 34337774 YDKPVJSTXZAHAV-UHFFFAOYSA-N 368.371 3.972 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Br)c(C#N)c1)O2 587377569 NOGULJSZYQPBAX-INIZCTEOSA-N 357.207 3.918 30 1 FHEF Sc1nc(S)c2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2n1 586903750 UIKIDTZPRUHOHD-UHFFFAOYSA-N 350.428 3.590 30 1 FHEF CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc(C#N)cc2[nH]1 586973697 QQGFDQDSMCGDMA-GOSISDBHSA-N 350.447 3.545 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ncccc2c1 587888507 LYQFFKGUCOCYRW-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF Cc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O 587892704 CKDZOXJIQRJPOU-UHFFFAOYSA-N 366.219 3.857 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccncc2)N1 587779802 WCSMZOGXDARDKF-PIGZYNQJSA-N 360.230 3.675 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@@H]3C[C@H](O)c4ccccc43)nc2c1 586900531 CUQPJXXSHADRBX-DOMZBBRYSA-N 354.207 3.766 30 1 FHEF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CCC#N)c1ccc(C#N)cc1 963607119 JAIKRVNZIUNIGK-QRQCRPRQSA-N 361.445 3.657 30 1 FHEF O=C1Nc2ccc(F)c(Cl)c2[C@@](C#Cc2ccccn2)(C(F)(F)F)N1 5940559 ZWFRSEVTEKENQN-HNNXBMFYSA-N 369.705 3.819 30 1 FHEF CC1=C[C@@H](O)C(C)(C)CCC[C@]2(C)O[C@H]2C[C@@H]1OC(=O)c1ccc(O)cc1 1857742893 CQJZWOPZKMRYLL-WEMPKCCASA-N 374.477 3.983 30 1 FHEF CCCCC[C@@H]1O[C@H]1CC=CCCCCCCCC(=O)OC[C@H](O)CO 2356426678 FYCPUPBOVLIBDH-AABGKKOBSA-N 370.530 3.908 30 1 FHEF CCCCCCCC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1 8674025 QBTDKFDHASLPOO-IBGZPJMESA-N 365.857 3.684 30 1 FHEF CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(N(C)C)cc2)ON1 100540997 AGFPTODMWUNDSY-GOSISDBHSA-N 351.450 3.700 30 3 FHEF O=c1[nH]c2ccc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1 28227075 NEZKTKYSEMYPIK-UHFFFAOYSA-N 364.420 3.566 30 1 FHEF COc1ccc(Oc2c(Cl)cnn(-c3cccc(C#N)c3)c2=O)cc1 66136229 OALLKBJEWKCNMP-UHFFFAOYSA-N 353.765 3.558 30 1 FHEF N#Cc1cccc2c1[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1CC2 117627069 WFYSWLWKXATBLB-PXNSSMCTSA-N 356.429 3.769 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@H]2CC[C@H]3C[C@]21[C@H]1O[C@@]31C 2356438393 DIGOIHGQCOCYOD-WVWBNOTFSA-N 362.510 3.699 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)CCC=C(C)C[C@H](O)[C@@H]12 2356740652 ZDQJJRBIBRHMDH-PLACYPQZSA-N 374.477 3.790 30 1 FHEF CCCCCCCCCCCc1cc2cn(COCCO)c(=O)nc2[nH]1 43470119 XKAIMWJGDQTWCX-UHFFFAOYSA-N 363.502 3.764 30 1 FHEF CCCCCc1cn([C@H]2C3=C(OC2(C)C)C(=O)c2ccccc2C3=O)nn1 96904279 GPWJPLKJLJHRQY-FQEVSTJZSA-N 365.433 3.694 30 1 FHEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)c1ccccn1 95867985 ZPQDBJZXRDWSBD-FSSWDIPSSA-N 373.456 3.532 30 1 FHEF COC(=O)C(=O)/C=C/c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904141 CLEVRYCJWQPSGU-JXMROGBWSA-N 354.789 3.504 30 1 FHEF CO/N=C(/c1nnc(C)o1)c1ccccc1COc1cc(C)ccc1C 103180660 LBAHNSXIIYPSLK-FCDQGJHFSA-N 351.406 3.973 30 1 FHEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)C1CC1)C=CC2=O 28567108 VPTHSPZWLGBJFZ-IPRUMDPQSA-N 372.461 3.832 30 1 FHEF C[C@]12C=CC(=NOCC(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 2356485739 RLZYCYTZQGHRMD-WNHSNXHDSA-N 373.493 3.933 30 1 FHEF N#Cc1ncccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O 34054506 PLIZTYWVQASSAE-UHFFFAOYSA-N 350.381 3.833 30 1 FHEF CN(Cc1ccccc1)Cc1ccc(-c2ccc(C(=O)NO)s2)nc1 40575587 KTIHUIKAEHDQGI-UHFFFAOYSA-N 353.447 3.561 30 1 FHEF COc1cc(OC)cc(C(=O)/C=C/C2=Cc3cc(OC)ccc3OC2)c1 96907873 GGXVCKHBNKMQLJ-GQCTYLIASA-N 352.386 3.927 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(C2CCOCC2)N1 587733891 PVHSKCKECMREJY-APPDUMDISA-N 367.262 3.658 30 1 FHEF CCCCCC/C=C\CCCCC[C@@H](O)CC(=O)N[C@@H](C)C(=O)OC 1857633365 ZPPOXVDQLJMPLN-IHVSBYRNSA-N 355.519 3.892 30 1 FHEF CC(=O)Nc1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1 28958211 YYHLNGKLSXDOSN-UHFFFAOYSA-N 361.449 3.898 30 1 FHEF COC(=O)[C@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)CC[C@@]1(C)O[C@@H]1CO 2356681001 AXGZDXZMVQUPNW-DXMIGZMZSA-N 350.499 3.868 30 1 FHEF C=C(CC[C@]1(C)C2=CCC[C@@](C)(C(=O)OC)[C@H]2CC[C@H]1C)[C@@H](O)CO 238747259 UZPVUKUMXAAABV-NRJJLHBYSA-N 350.499 3.628 30 1 FHEF CCCOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573648 NVVKOWCWRZULDC-RXMQYKEDSA-N 372.130 3.975 30 1 FHEF biogenic C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccnc2)([C@@H](C)C#N)N1 587773027 HGJNHLJFORSNJR-IUUKEHGRSA-N 374.257 3.921 30 1 FHEF Cc1ncc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c(C)c1Br 586979917 YJIXADFMVFRXMQ-UHFFFAOYSA-N 352.195 3.748 30 1 FHEF Cc1ccc2ncc3c(c2c1)n(-c1ccc(C(C)(C)C#N)cc1)c(=O)n3C 169354029 DHZGFYZQYKOAPQ-UHFFFAOYSA-N 356.429 3.987 30 1 FHEF CCCCC[C@@H](C(C)=O)[C@@H](C=O)/C=C/[C@@H](O)C/C=C\CCCC(=O)O 169622130 DCTVMVBKWMOBEQ-JDYUQSAGSA-N 352.471 3.705 30 1 FHEF COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(O)c2)cc1O 101048763 JKYSHNUZMYNIEQ-KOBPDPAPSA-N 368.385 3.853 30 1 FHEF CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)c1sc(C(N)=O)cc1-2 215774042 JCSGXZWCSWEYPZ-UHFFFAOYSA-N 355.434 3.750 30 1 FHEF Cc1ccc(/C(=N/O)NCCN(C)C)c(Oc2cccc(C(C)C)c2)n1 72186382 CXUHFWUFFQPDOW-UHFFFAOYSA-N 356.470 3.593 30 1 FHEF CC(=O)N[C@H](Cc1nc2cc(C#N)cc(Cl)c2[nH]1)c1ccc(C)cc1 587205748 DWAUJEYMJBEWIN-MRXNPFEDSA-N 352.825 3.816 30 1 FHEF COc1ccccc1Nc1ccccc1-c1nc2nc(C#N)c(C#N)nc2[nH]1 587240352 INHGPDRHVQZVBZ-UHFFFAOYSA-N 367.372 3.515 30 1 FHEF N#CCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587568381 CCPDQXWSMMZGTP-DENIHFKCSA-N 373.364 3.997 30 1 FHEF CC(C)c1nn(C)c2c1[C@@](CC#N)(c1cccc(Br)c1)NCC2 962913183 BMWLLTITUFBIPH-GOSISDBHSA-N 373.298 3.609 30 1 FHEF O=C[C@H]1C(Cl)=Nc2nc3ccccc3n2[C@@H]1c1ccc([N+](=O)[O-])cc1 5940293 IIHHDYRUNUHMBF-IUODEOHRSA-N 354.753 3.631 30 1 FHEF CCCCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](C)OP(=O)(O)O 43442939 FPDRUQTXTISTSU-RHSMWYFYSA-N 357.387 3.702 30 1 FHEF N#Cc1ccc(Cn2cc(C(=O)O)c(=O)c3ccc(C(F)(F)F)cc32)cc1 96934456 UQCXOACEJPAKSL-UHFFFAOYSA-N 372.302 3.638 30 1 FHEF C=CCOC(=O)N[C@@H](CC(C)C)/C(C(=O)OC)=C(/C)NCc1ccccc1 102877613 WWXQZCXKUSKIQA-BDBAMQCISA-N 374.481 3.550 30 1 FHEF COc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)[C@@H]1O[C@H]1C(C)(C)O2 102943361 BMZJUVJQWXFIKC-ILXKITPQSA-N 352.386 3.908 30 1 FHEF N#Cc1nc(Cl)cc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c12 587134896 QIPCMTMXRLJPDU-UHFFFAOYSA-N 358.707 3.995 30 1 FHEF N#C[C@H](F)[C@@]1(c2ccco2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558213 VKERPOUTLUOSOM-KNBMTAEXSA-N 365.316 3.704 30 1 FHEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)C[C@H]3O[C@]312 2356510910 QONQRTHLHBTMGP-JEJPMVBSSA-N 372.505 3.621 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 3932210 GGGHOARHZNQZFF-IKRAPHRESA-N 372.553 3.816 30 1 FHEF CCCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@@H](O)CO)C1=O 101477663 JZJZPSOEHAPCNC-WMZOPIPTSA-N 372.502 3.752 30 1 FHEF CC=C(C)C(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356594951 NDAJKZJCHFSTHB-NWOBGIHZSA-N 374.477 3.624 30 1 FHEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@H]13 2356645084 FLTYXZKPGBRODZ-PQNOTVSGSA-N 362.510 3.701 30 1 FHEF COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C 66077931 NWDLRRPXKAMAND-MFOYZWKCSA-N 366.398 3.992 30 1 FHEF C[C@@H](Nc1nc(C#N)nc2c1NCN2Cc1ccccc1)c1ccccc1 40874975 ILEDUECFJULFFI-OAHLLOKOSA-N 356.433 3.911 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(F)n1 587917425 IVGYDFMAERNWFN-UHFFFAOYSA-N 356.578 3.751 30 1 FHEF C=C(CN(C)C)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587189578 BINXRTCLZVLOCZ-UHFFFAOYSA-N 364.165 3.799 30 1 FHEF Cc1c(C(=O)/C=C/N(C)C)c(C(=O)Nc2ccccc2)nn1-c1ccccc1 29123509 YRPZMMPFQZOCDT-CCEZHUSRSA-N 374.444 3.691 30 1 FHEF C=CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1 49111669 BDDASWRESYMCMC-UHFFFAOYSA-N 353.403 3.631 30 1 FHEF in-vivo CC(=O)O[C@@H]1C[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]2CC[C@H]3C[C@]21[C@@H]1O[C@]31C 257709141 YSPZBZPFWJQSQN-WNSFAEGBSA-N 362.510 3.701 30 1 FHEF endogenous,in-man N#Cc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893890 IYTMLJVVOYLEBN-UHFFFAOYSA-N 361.203 3.715 30 1 FHEF C[C@H](O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882338 VLLHGCOWWWIXQB-ZDUSSCGKSA-N 362.256 3.757 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccsc1-c1cc(C)[nH]c(=N)n1 587918735 GZEWCZLTWREVFG-UHFFFAOYSA-N 355.850 3.988 30 1 FHEF C/C(=C\C(=O)[C@@H](C)CCC[C@@]1(C)OC/C(=C/CO)CC[C@@H]1O)C(C)C 166778093 CFWFJIRDZVFKJB-DGOVBNKJSA-N 352.515 3.813 30 1 FHEF Cn1cc(-c2cc(C#N)c3ncc(Cc4ccc5ncccc5c4)n3c2)cn1 205312972 HYCZXMDTBFIALU-UHFFFAOYSA-N 364.412 3.745 30 1 FHEF Cc1cncn1CCCN/C(=N\C#N)Nc1ccc(-c2ccccc2)cc1 45245942 AKIDTQDSZDLNDB-UHFFFAOYSA-N 358.449 3.787 30 1 FHEF N#Cc1cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)ccc1O 587189034 WTDQGIIYWODRPC-UHFFFAOYSA-N 354.238 3.856 30 1 FHEF N#Cc1ccc(C2=CCN(CCCc3nc(O)c4ccccc4n3)CC2)cc1 13581605 MZHYWIJAWKIEEW-UHFFFAOYSA-N 370.456 3.929 30 1 FHEF C=C(C)[C@]1(O)CCC2=C3O[C@@](C)(CCC2=O)[C@H](OC(C)=O)CCC(C)=C[C@H]31 2356330819 RWBIECFPGSVNFV-CMCXCUNFSA-N 374.477 3.768 30 1 FHEF COc1ccc2c(/C=C/C(=O)c3ccc(OC)c(OC)c3)cc(=O)oc2c1 64548937 ZLPXRXAVDIBRCH-XBXARRHUSA-N 366.369 3.715 30 1 FHEF COC1=C[C@H]2OC(C)(C)C=C[C@@H]2C(O)=C1C(=O)C=Cc1ccc(O)cc1 2356667875 UGNIYZZWAOLMLH-DOTOQJQBSA-N 354.402 3.680 30 1 FHEF CCn1ccc2cc(/C(=N/O)c3ccc(OC)c(OC)c3OC)ccc21 45300764 MMHVXDRFIYTANW-UZYVYHOESA-N 354.406 3.914 30 1 FHEF CC(=O)O[C@@H]1C[C@H]2O[C@@]2(C)[C@H]2Cc3c(C)coc3/C=C(/C)[C@@H](O)CC[C@@]21C 238750561 XRWWMTCDGNEUFY-DPEJCPOBSA-N 374.477 3.804 30 1 FHEF C=C1CCC[C@H](COC(C)=O)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@@H]2O 238732404 XGOPMJXDVVPRPE-VINVBIAYSA-N 362.510 3.770 30 1 FHEF C/C(=N/N=C1\SCC(=O)N1Cc1ccc(Cl)cc1)c1ccccn1 653859574 JGMUSMHNWMAPIY-HQNBIQMISA-N 358.854 3.591 30 1 FHEF C[C@H](C#N)[C@@]1(c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587773816 JXRYHZLEOMDTRL-FMTVUPSXSA-N 374.257 3.921 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c[nH]ccc1=NC(=O)OC(C)(C)C 587910271 SMCHURFAWDZMMA-UHFFFAOYSA-N 358.825 3.912 30 1 FHEF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1C#N 587573602 SZJBATZQZQFWMN-SIKLNZKXSA-N 373.364 3.975 30 1 FHEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897493 GKUYZRQAGBHZNB-UHFFFAOYSA-N 352.242 3.578 30 1 FHEF COC(=O)c1cc(Cl)cc(C#Cc2cc(Cl)ccc2OC)c1O 587900390 OQBCLAWEXGOCBG-UHFFFAOYSA-N 351.185 3.894 30 1 FHEF C[C@@]1(C#C[Si](C)(C)C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962709258 QHQPUNBPYSDDMS-HOCLYGCPSA-N 373.422 3.539 30 1 FHEF Cc1ccc(-c2c(-c3nc[nH]c4nccc3-4)nnn2CCCCC#N)cc1 1857611843 NMOOGLATOBYMOH-UHFFFAOYSA-N 357.421 3.837 30 1 FHEF O=S(=O)(/N=C(/Nc1ccccc1)c1ccccc1O)c1ccccc1 13638379 BSBBTQZLNSDXOF-UHFFFAOYSA-N 352.415 3.640 30 1 FHEF CCCN1CCC[C@@H](c2cccc(S(=O)(=O)OC(F)(F)F)c2)C1 26844762 FSVVKTSNVBGULL-CYBMUJFWSA-N 351.390 3.501 30 1 FHEF N#Cc1ccc(-c2ccc3c(c2)CCN(CCCN2CCCC2)C3=O)cc1 59113823 XVSGKDREUJXSJI-UHFFFAOYSA-N 359.473 3.709 30 1 FHEF O=S(=O)(C1CCCCC1)N1Cc2nc(C#Cc3ccccc3)sc2C1 96273024 WSRUILODYOPYGR-UHFFFAOYSA-N 372.515 3.521 30 1 FHEF C/C1=C\CC[C@@H](C)[C@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O 299868903 SQFBFKKGAWCQAU-SZAMVBNTSA-N 352.814 3.784 30 1 FHEF CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884970 SOAZRWWBKAMGKR-UHFFFAOYSA-N 360.240 3.906 30 1 FHEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1F 587892644 BOSFTWURNAWBCO-UHFFFAOYSA-N 369.198 3.564 30 1 FHEF O=C1C(O)=C([C@@H](NCc2ccccn2)c2ccccc2)C(=O)c2ccccc21 653867809 UNWWZDNBXBCUFQ-FQEVSTJZSA-N 370.408 3.804 30 1 FHEF C=CCc1cc(/C=N/O)c(O)c(-c2cc(/C=N/O)c(O)c(CC=C)c2)c1 1857615951 NQPBBUUQUOPWDH-XHQRYOPUSA-N 352.390 3.838 30 1 FHEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(N)c(OC)c2)ccc1N 102820553 DPJXNCAXZQKKGC-KOBPDPAPSA-N 366.417 3.606 30 1 FHEF C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(C)=O)C3=C(C(C)C)CC[C@]3(C)C[C@]12O 15147207 DLVHSXNKIYIDJS-MYHSIESUSA-N 362.510 3.913 30 1 FHEF biogenic C=C1CC[C@H]2[C@](C=O)(CCC[C@@]2(C)C(=O)OC)[C@H]1CC(=O)c1ccoc1 85695694 XGGCXDZIGAYDLY-QAKNJHSXSA-N 358.434 3.983 30 1 FHEF biogenic O=C(/C=C/c1ccc(-c2nnc(Cc3cccc4ccccc34)o2)cc1)NO 299825503 LBRVMWDZJHBLGD-JLHYYAGUSA-N 371.396 3.999 30 1 FHEF CCCc1c(O)ccc2c1O[C@@H](c1cc(C#N)ccc1[N+](=O)[O-])CC2=O 587473209 RCNZDPJABBAALS-GOSISDBHSA-N 352.346 3.831 30 1 FHEF Cc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587894290 XMXGQGMAEKIENX-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF COC(=O)/C(=C\N(C)C)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904470 MSCNIOQXTLJLFC-RGEXLXHISA-N 369.848 3.824 30 1 FHEF CCC=CC[C@H](O)C(=O)C=CC=CC=CC=C[C@H](O)CC=CCCC(=O)O 2356339963 CTWAHHIYDLSAPS-PMACEKPBSA-N 374.477 3.670 30 1 FHEF O=C(/C=C/c1cccc(Br)c1)c1cc(O)c(O)c([N+](=O)[O-])c1 1911571018 FOHHARPNBZPXNS-SNAWJCMRSA-N 364.151 3.665 30 1 FHEF N#Cc1cn(CC2CC2)c2ccc(-n3cc(C(=O)O)c(C(F)(F)F)n3)cc12 116763250 CYFUDTZFAPKDNF-UHFFFAOYSA-N 374.322 3.826 30 1 FHEF N#CN/C(=N\CCCCCOc1ccc(Cl)cc1)Nc1ccncc1 26835107 GBCLBILYZPIUKC-UHFFFAOYSA-N 357.845 3.823 30 1 FHEF C=C1C=CC[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@@H](O)[C@@H]2O 2356637960 MFQMDGWMCMFFMH-XFNYWEIQSA-N 360.494 3.545 30 1 FHEF COc1cccc(/C=C2/C(=O)C[C@@]3(c4cccc(O)c4)CCN(C)[C@H]2C3)c1 137620859 VLVOHDGUYOEEQC-KPAAWCTCSA-N 363.457 3.789 30 1 FHEF Cc1c(C#N)ccc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c12 49070463 XTWXMJDVQOEURD-SOFGYWHQSA-N 371.488 3.661 30 1 FHEF O=CCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885038 URQBUWIRUMBNHM-UHFFFAOYSA-N 374.267 3.835 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2cnc(C(F)(F)F)[nH]c-2n1 587228038 FSPBAQBDCJAEQK-UHFFFAOYSA-N 371.407 3.733 30 1 FHEF C=CCN1C(=O)S[C@H](Cc2nc3cc(Cl)cc(Cl)c3[nH]2)C1=O 587040088 ZNUHULGJSLIHFX-SNVBAGLBSA-N 356.234 3.662 30 1 FHEF C=C(CC(=O)C(C)=CCC[C@@]1(CO)O[C@@H]1CCC(C)=CCO)C(C)C 2356777829 DUJPVMUXBHRTDS-RTWAWAEBSA-N 350.499 3.733 30 1 FHEF COC(=O)c1ccc(-c2ccc([C@@H]3COC4(C=CC(=O)C=C4)O3)cc2)cc1 96916487 PYJYUMWUMCXRHL-FQEVSTJZSA-N 362.381 3.620 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(Br)c1O 587899734 GJRTYLULKLSPHA-UHFFFAOYSA-N 352.615 3.799 30 1 FHEF Cc1ccccc1[C@@]1(C=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813426 CNJMPVZWFSPHFA-KPZWWZAWSA-N 362.242 3.873 30 1 FHEF C=CCn1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587763114 IBZOPXAUKBAPKJ-DYZYQPBXSA-N 364.262 3.903 30 1 FHEF COc1cc2c3c(c1)O[C@@H](c1ccc(Br)c(C#N)c1)[C@@H](C2)C3=O 587413342 MVTMNZMIXFGMEI-UGSOOPFHSA-N 370.202 3.818 30 1 FHEF CCOC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)ccn2n1 587913081 VZDRNYPXMDBNKU-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF C=C[C@]1(C(C)(C)C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963144732 MCXRMCUVUDFVQE-KPZWWZAWSA-N 366.483 3.817 30 1 FHEF COc1cc(/C=C2\Sc3cnccc3C2=O)c(Br)cc1O 1857569871 OWZFOFPNTQMNNS-ACAGNQJTSA-N 364.220 3.888 30 1 FHEF COC1=CC(=O)/C(=C2\C[C@H](c3ccccc3)N(C(=O)c3ccccc3)N2)C=C1 103919305 LXTDYQJMCNPODW-RABMLOOZSA-N 372.424 3.702 30 3 FHEF N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCCC5)C[C@@H]3N4)cc2)cc1 100105102 PFVJXEGOAAZKSO-JKHIJQBDSA-N 371.484 3.682 30 1 FHEF C=CC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C(=O)OC)C2(C)C)CC1=O 2356444439 VJFUPGQZSXIULQ-QXAKKESOSA-N 372.461 3.711 30 1 FHEF COC(=O)C1=CC(=O)C=C(C)CCC=C(C)C(=O)C[C@H](C(C)C)C(=O)C1 2356503453 IJADVOYKPSKJHT-GOSISDBHSA-N 360.450 3.532 30 1 FHEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H]1O[C@@]12C1=CC(=O)OC1 2356774903 FWXTYYFMBZQZKN-TXBUJNEYSA-N 372.505 3.621 30 1 FHEF O/N=C(\NC[C@H]1CCCO1)c1cccnc1Oc1cccc2ccccc12 72183447 PKJYNOSWCDWGSJ-MRXNPFEDSA-N 363.417 3.932 30 1 FHEF NC(=S)N/N=C(\c1ccc(Cl)cc1)c1cccc(Br)c1 45368364 BKBWFIWTDFOUBK-QGOAFFKASA-N 368.687 3.688 30 1 FHEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCC2)[C@H](CO)N1C(=O)C1CCCC1 95668687 UOHJVHJUWULEOE-PCCBWWKXSA-N 350.462 3.623 30 1 FHEF COC(=O)[C@@]1(C)CC[C@@H]2[C@](C=O)(CC[C@@H]3[C@](C)(CO)CCC[C@@]23C)C1 238751619 MBOSMWXAJBIOGH-MTAVFLJRSA-N 350.499 3.750 30 1 FHEF CC1(C)[C@H](NC(=O)c2cn[nH]c2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 254129395 OXXAYEVCIGATTD-QAQDUYKDSA-N 372.856 3.547 30 1 FHEF N#Cc1c(-c2ccccc2)[nH]c(SCc2ccccc2[N+](=O)[O-])nc1=N 473133981 ADQFHUVUBLTRKJ-UHFFFAOYSA-N 363.402 3.628 30 1 FHEF CN(C)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879130 KJJXAILFEDVPPE-UHFFFAOYSA-N 361.272 3.770 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(-n2ncc(C(=O)O)c2C)c1 587904947 FNPRAFSOYSXBGX-UHFFFAOYSA-N 366.804 3.941 30 1 FHEF O=C1C(Br)=CC(Br)=C/C1=C\Nc1cccnc1 104000712 LISHZYHLVLUKFD-SOFGYWHQSA-N 356.017 3.518 30 3 FHEF CC[C@@H](C)N1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72119889 YAUSWZXCFMCMDS-ABAIWWIYSA-N 354.372 3.991 30 1 FHEF COc1cc(C(=O)/C(F)=C/c2ccc3c(c2)OCO3)cc(OC)c1OC 40584462 AIIHPRSODZUDCU-MLPAPPSSSA-N 360.337 3.634 30 1 FHEF CCCCCC/C=C1/C[C@](CO)(COC(=O)C2CCCCC2)OC1=O 44387366 LIDLGDIFNNAYEY-PGNDWZGLSA-N 352.471 3.685 30 1 FHEF CN1CC[C@@H](COCC#Cc2ncnc3scc(-c4ccccc4)c23)C1 146413705 JZPVSDCHGUNXFS-MRXNPFEDSA-N 363.486 3.678 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)C(C)(C)C#N)cc1 587917613 NNYSNRBGCUOKOW-UHFFFAOYSA-N 373.861 3.824 30 1 FHEF COC(=O)c1cc([N+](=O)[O-])ccc1CC#Cc1cc(Cl)ccc1OC 587897927 AKOPJUGQTWRMDP-UHFFFAOYSA-N 359.765 3.638 30 1 FHEF COC(=O)c1ccc(C(F)(F)F)nc1C#Cc1cc(Cl)ccc1OC 587914806 OKLLXULNTLEKDE-UHFFFAOYSA-N 369.726 3.949 30 1 FHEF CCOc1ccccc1[C@](N)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F 587091897 HNWXPFHUWWZJNO-KRWDZBQOSA-N 360.339 3.598 30 1 FHEF COc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)C(C(C)=O)=C2 1909392 XCEBILOQMYIRDM-HXUWFJFHSA-N 370.401 3.827 30 1 FHEF CCCCCCCCCCCCCCOC1=C(O)O[C@H]([C@@H](O)CO)C1=O 101477660 JZJZPSOEHAPCNC-FUHWJXTLSA-N 372.502 3.752 30 1 FHEF O=C1C(Nc2ccc(C(F)(F)F)cc2)=CC(=O)c2sc(CO)cc21 28478296 JVQIUSMKYASJSM-UHFFFAOYSA-N 353.321 3.634 30 1 FHEF C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1OC(C)=O 2356483562 OZOJWAKLTZBJIF-KQPAPBSUSA-N 362.510 3.913 30 1 FHEF CC1(C)C[C@@H](NC(=S)Nc2cccc(C#N)c2)c2cc(N)ccc2O1 72176511 SUVWQXHSACLPQE-MRXNPFEDSA-N 352.463 3.729 30 1 FHEF CCCCCCCCCCCCCC[C@H](N)CN(CC(=O)O)CC(=O)O 43860734 ZJAXFVBLNWDCMN-SFHVURJKSA-N 372.550 3.876 30 1 FHEF C/C=C(/C)C(=O)O[C@H]1C(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@@H](C)[C@@]23C=CC(=O)[C@@]13C 238758508 HYQALHGQBHHHNT-GLLFQACQSA-N 374.477 3.624 30 1 FHEF CCCCCCCCN1C(=O)N2Cc3cc(F)ccc3[C@H]2CS1(=O)=O 96020187 PAZRBKKVMQFAOR-QGZVFWFLSA-N 368.474 3.808 30 3 FHEF C=CC1=C(C)C(=O)C=C2[C@]3(OCC)C=CC(=O)C(C)=C3CC[C@]21OCC 2382219841 XTEMPHKCHOVAKD-YADHBBJMSA-N 354.446 3.798 30 1 FHEF COc1cc(C#N)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573196 SDBNTLUFTVNCEP-DENIHFKCSA-N 373.364 3.975 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C=Cc1ccccc12 587828690 PKELLZWZBJYWSI-NSPYISDASA-N 372.237 3.962 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cnncc2c1 587884678 PUSPLLUZYDFMDO-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(C#N)cc1 587867814 NWGLHOQGIULOQG-UHFFFAOYSA-N 372.306 3.533 30 1 FHEF COC(=O)[C@@H](/C=N/c1ccccc1)NC(=O)c1ccc(Cl)cc1Cl 169693906 ZMHIVKHPCNWAMB-IXJMWADBSA-N 365.216 3.667 30 1 FHEF CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1ccc(C)cc1 43442946 LPZYQYWOVLEOFM-INIZCTEOSA-N 357.387 3.622 30 1 FHEF O=C(CCCCCN1C(=O)c2ccccc2C(F)(F)c2ccccc21)NO 84668956 BUQNJCYPBINSFC-UHFFFAOYSA-N 374.387 3.853 30 1 FHEF Cc1c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cnc2c(C#N)cnn12 587528332 XGGQGCPCWHRFKR-QFIPXVFZSA-N 372.428 3.669 30 1 FHEF Cc1cc(C#Cc2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)ccc1[N+](=O)[O-] 587262062 MHFMJVWYRBZAKD-UHFFFAOYSA-N 356.725 3.741 30 1 FHEF N#CCc1c(-c2cccnc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623833 RAUBDJREXIDFKG-UHFFFAOYSA-N 352.195 3.935 30 1 FHEF OCC#Cc1ccc([C@@H]2c3ccsc3CCN2Cc2ccco2)s1 962706207 LMKKXVUKQSOUNY-IBGZPJMESA-N 355.484 3.894 30 1 FHEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2[C@H](O)C[C@@H]1C3 15061028 BNDIEBQEHNGNLK-OJHYWNACSA-N 360.494 3.668 30 1 FHEF CO[C@@]12CC[C@@H](C(C(=O)c3ccccc3)=C1C(=O)c1ccccc1)[C@@H](O)C2 17215750 SPSBAJLBBLGQKG-IEGUWTFLSA-N 362.425 3.609 30 1 FHEF C=C1C(=O)O[C@H]2/C=C(/C)C[C@H](OC(C)=O)/C=C(/C)CC/C=C(\C)C[C@H](O)[C@H]12 169291007 ZDQJJRBIBRHMDH-VOZUTUEYSA-N 374.477 3.790 30 1 FHEF CC(C)c1ccnc(-c2c[nH]c3ccc(-c4nnc(NCC#N)o4)cc23)n1 203727031 NXDFPMRJOPOBGD-UHFFFAOYSA-N 359.393 3.734 30 1 FHEF CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O 100017267 IEHWDPKFDXJDJL-BTYIYWSLSA-N 362.466 3.625 30 1 FHEF biogenic,in-vitro CC(=O)c1ccc(CC[C@@H]2CCC(C)(C)/C(=N/O)[C@H]2Cn2cncn2)cc1 29481523 XUAPDZYBWQTPOA-GJGXRYEFSA-N 368.481 3.996 30 1 FHEF COC1=C[C@@H]2OC(C)(C)C=C[C@H]2C(O)=C1C(=O)C=Cc1ccc(O)cc1 2356667878 UGNIYZZWAOLMLH-WBVHZDCISA-N 354.402 3.680 30 1 FHEF COCCN(/C(=N\O)c1ccc(C)nc1Oc1cccc(F)c1)C(C)C 72184689 OQRFTMBQWPIDOE-PYCFMQQDSA-N 361.417 3.814 30 1 FHEF COc1ccc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc1OC 224270138 LQIHLGDGSLYFCM-XVYDYJIPSA-N 370.401 3.722 30 1 FHEF CCCCCCCC(=O)N[C@H](c1ccccc1)[C@@H](C)OP(=O)(O)O 43443333 FPDRUQTXTISTSU-PBHICJAKSA-N 357.387 3.702 30 1 FHEF C=CCO[C@@H]1CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587357905 WNXXUFIAZOAZRL-SFHLNBCPSA-N 354.377 3.994 30 1 FHEF N#Cc1cc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2cc1C#N 587116189 RYYVHJAGIKSLFR-UHFFFAOYSA-N 364.290 3.935 30 1 FHEF COc1ccccc1N1CCN(CC/N=C(\S)C2CCCCC2)CC1 13760894 MYBOXBVEOOITSF-UHFFFAOYSA-N 361.555 3.726 30 1 FHEF N#CC1(c2cc(CCN)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1 167038017 NWVGJYALUCYJKL-UHFFFAOYSA-N 371.366 3.700 30 1 FHEF Cc1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)nn1 28701798 LXTLKPYLWDWBMH-OAHLLOKOSA-N 373.457 3.565 30 1 FHEF C[C@@H](O)CCC[C@H](O)C=CC1=C(CCCCCCC(=O)O)C(=O)CC1 2356752111 DWVUWBBXUQKSAO-WBVHZDCISA-N 352.471 3.539 30 1 FHEF CCCCCCCCCCCCC/C=C/C[C@H]1OC(=O)[C@](N)(CO)[C@@H]1O 38154251 CAJHAXBDCHQHDI-QWHKZISXSA-N 369.546 3.610 30 1 FHEF CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2nsc3ccccc23)[C@@H]1O 40392815 GURDVGRUKKEOMT-SJORKVTESA-N 352.415 3.820 30 1 FHEF Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)cc1 95587107 BCABRBNGPCXUDA-UHFFFAOYSA-N 366.424 3.998 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn(Cc2cccc(C(=O)O)c2)c1 587909435 RWRKGUKPMNIAOZ-UHFFFAOYSA-N 366.804 3.691 30 1 FHEF C[C@@]1(c2ccc(N)c(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581968 YBUWSAZOSVWUNY-KNQAVFIVSA-N 372.380 3.723 30 1 FHEF N#CC[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573260 YRXPVROUHSFXJH-DENIHFKCSA-N 373.364 3.869 30 1 FHEF N#CC[C@@]1(c2cc(Cl)ccc2Cl)NCCc2nc3ccccn3c21 962986289 RYUFEDNTDKVDBQ-SFHVURJKSA-N 357.244 3.944 30 1 FHEF Cc1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3cc(C#N)ccc23)cc1 169311767 AZFOGQVCQRNHBE-UHFFFAOYSA-N 355.397 4.000 30 1 FHEF COc1ccc(Cl)cc1C=CC=NNS(=O)(=O)c1ccc(C)cc1 1857610256 ITYQUAAVXBAENZ-UHFFFAOYSA-N 364.854 3.635 30 1 FHEF C=C1CC[C@H]2[C@@](C)(C[C@@H](O)C[C@@]2(C)C(=O)O)[C@@H]1CCC(C)=CC(=O)O 2356348795 GKBWOXATOXYNRG-BUSATUKNSA-N 350.455 3.632 30 1 FHEF C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC)ncn1-2 40404200 DANIDPUWXPDMNG-UHFFFAOYSA-N 373.387 3.520 30 1 FHEF C=C(CCCC(C)=O)[C@@H]1C(=O)OC/C(=C/CC=C(C)C)[C@@H]1CC(=O)OC 238771008 TXCZHTFBJRVHRW-CSHGDKBSSA-N 362.466 3.937 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1COC2 587888694 QLWQRZUCDKTTBJ-UHFFFAOYSA-N 360.240 3.734 30 1 FHEF CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/c1nn(C)cc1Br 1857755554 XMXRTQQUMYDHOU-BNAXZLSKSA-N 363.259 3.646 30 1 FHEF COc1cc(OC)c(C(=O)/C=C/c2ccc3nccnc3c2)cc1OC 1857761177 DQAFXNGHFGJPFB-FNORWQNLSA-N 350.374 3.552 30 1 FHEF C=C(C)OC(=O)N1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F 2008765 INIAKNXEOWANQC-KRWDZBQOSA-N 364.323 3.830 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(Br)cc2)cc1 113410490 JEZGKVQDTGMMCC-CQSZACIVSA-N 356.263 3.916 30 1 FHEF COc1cc(CC=CC(=O)CC(=O)C=CCc2ccc(O)cc2)ccc1O 2356606480 RGMADVSAJHLTDE-UHFFFAOYSA-N 366.413 3.532 30 1 FHEF O/N=C(\NCc1ccccc1)c1cccnc1OCc1ccccc1F 72102685 AZNJXAZHXADFCY-UHFFFAOYSA-N 351.381 3.725 30 1 FHEF COC(=O)/C1=C\C(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)C1 141270028 OWHOHGUNUYXGTA-SYKARXCVSA-N 364.482 3.692 30 1 FHEF CCOC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253664519 KCSZDXMQMIYMQZ-SYGHOHCSSA-N 360.494 3.948 30 1 FHEF CCOC(=O)c1cn2cc(C)cc(C#Cc3cc(Cl)ccc3OC)c2n1 587912040 DLYGBCYAGLHQPX-UHFFFAOYSA-N 368.820 3.881 30 1 FHEF CC(=O)/C(=C1/Nc2ccccc2O1)[C@@]1(C)NCCc2ccc(F)c(C)c21 962374720 MEWPVAHRANJKLW-CGLJGAHCSA-N 352.409 3.800 30 1 FHEF Cc1ccc(C#Cc2c(-c3cccc(C(=O)N(C)C)c3)ccnc2C)cn1 202385763 NSCLMVNCLAFXEU-UHFFFAOYSA-N 355.441 3.862 30 1 FHEF CC(=O)C1=CC[C@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1 35982948 CSJNEFRDTYDHNK-OAQYLSRUSA-N 369.486 3.955 30 3 FHEF CCCCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F 44406729 PRMXHUVVMHMYJP-UHFFFAOYSA-N 362.454 3.565 30 1 FHEF COc1cccc(NC(=S)N/N=C(\C)c2nc3ccc(Cl)cc3[nH]2)c1 2382217590 VDFHDKFMBWGOQM-LSHDLFTRSA-N 373.869 3.936 30 1 FHEF COc1cc2c3c(c1)OC1(CCC(C#N)(c4ccncc4)CC1)[C@@H](C2)C3=O 587436068 LEAHSRYGNDUAPE-YTXWROIDSA-N 360.413 3.612 30 1 FHEF C[C@H](C#N)[C@@]1(c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587773024 HGJNHLJFORSNJR-FMTVUPSXSA-N 374.257 3.921 30 1 FHEF COCOc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(OCOC)c1 218334908 KNRGYUZLNDCEGL-MDZDMXLPSA-N 358.390 3.557 30 1 FHEF COc1ccc2[nH]c3c(=O)n(N=C[C@@H]4[C@H](C)C=C(C)C[C@H]4C)cnc3c2c1 2356438062 QTBQTTBAAXXJAQ-CKEIUWERSA-N 364.449 3.959 30 1 FHEF CO[C@@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccc(Cl)cc1 40862666 YHLIPTRXSRKSEF-QLTNSANVSA-N 371.824 3.913 30 1 FHEF CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C#N 587575253 FEHAKYAAGAEESI-RXVVDRJESA-N 360.369 3.788 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cn(Cc2ccccc2F)[nH]c1=N 587916577 NOQUWYQDPGEJIP-UHFFFAOYSA-N 355.800 3.545 30 1 FHEF COc1cccc2c3c(cnc12)CCN[C@H]3c1c[nH]c2c(C#N)cccc12 963063178 ZXDHNEYGQLKMAA-QFIPXVFZSA-N 354.413 3.831 30 1 FHEF O=C[C@@H]1C(Cl)=Nc2nc3ccccc3n2[C@H]1c1ccc([N+](=O)[O-])cc1 5940321 IIHHDYRUNUHMBF-WFASDCNBSA-N 354.753 3.631 30 1 FHEF O=C1CCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2 13579963 YNTUNZUJXMVVGY-ZDUSSCGKSA-N 364.170 3.543 30 1 FHEF C=CCc1cc(OC)c2c(c1)[C@H](O)C[C@@H](c1ccc(OC)c(OC)c1)O2 1627651 GJEVPMOJBYGEEQ-AEFFLSMTSA-N 356.418 3.998 30 1 FHEF CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2O 2356739705 VTDIGNQWLWNQRQ-FBJOKTGGSA-N 374.477 3.505 30 1 FHEF C[C@@H]1Oc2ccccc2/C(=N/OCc2cccc(F)c2)[C@@H]1n1ccnc1 66112724 IUNZUEJEWZYWLE-KEVKDDMLSA-N 351.381 3.965 30 1 FHEF CC(=O)C1=CC[C@@H](c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1 35983079 UNPRHZVGWHYFQI-FQEVSTJZSA-N 373.449 3.785 30 3 FHEF CS(=O)(=O)Cn1cc(C2CC2)c(Oc2ccc(C#N)cc2)c1C1CC1 49046073 WWMIJCSLGKHEGX-UHFFFAOYSA-N 356.447 3.909 30 1 FHEF CCCCCC/C=C1/C[C@](CO)(COC(=O)c2ccc(C)cc2)OC1=O 44418120 SFBJARSSOSALAS-DDLKFKMNSA-N 360.450 3.727 30 1 FHEF O=C(/C=C/c1cn(-c2ccc(Cl)cc2)c2ccccc12)CC(=O)C(=O)O 96285870 LZIQDSWOECYWMN-BJMVGYQFSA-N 367.788 3.910 30 1 FHEF COc1ccc(Cl)cc1/C=C\C=NNS(=O)(=O)c1ccc(C)cc1 253673481 ITYQUAAVXBAENZ-YEYGOYOGSA-N 364.854 3.635 30 3 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccncc1Cl 587879090 ISUXGYKWJHXIJS-UHFFFAOYSA-N 353.636 3.752 30 1 FHEF C=CCn1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587764471 QCEZZSZWLLPLLW-QGHHPUGFSA-N 364.262 3.903 30 1 FHEF C[C@@H](N)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882228 QCXMRPUCIMGDGT-CYBMUJFWSA-N 361.272 3.724 30 1 FHEF COc1sccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897298 ZJKNQCMWIVVEJT-UHFFFAOYSA-N 354.258 3.774 30 1 FHEF C=CC[C@@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@H](c1ccc3c(c1)OCO3)[C@H]2C 13372780 SSPDVRMNHFFRCE-CGJJIIMXSA-N 372.417 3.531 30 1 FHEF CCC1=CC(=C(C)O)C(=O)C=C1OCCCCCC(C)(C)c1nn[nH]n1 1857536039 DMHCNFFKMHVKTD-UHFFFAOYSA-N 360.458 3.689 30 1 FHEF C=C1CN(Cc2ccccc2)c2c(C#N)c(-c3ccccc3)c(C#N)c(=N)n21 1857585297 VARHSVMLMLZCAW-UHFFFAOYSA-N 363.424 3.869 30 1 FHEF CCCCCCC1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)NCCC#N 4214550 KGQYRDFSLAFYDF-RBUKOAKNSA-N 357.454 3.739 30 1 FHEF COc1cc(/C(=C\c2cccc([N+](=O)[O-])c2)C(C)=O)cc(OC)c1OC 71329826 IUSNMSLSGCZIPF-SXGWCWSVSA-N 357.362 3.750 30 1 FHEF C[C@H](CNC(=O)c1ccccc1O)/N=C/c1cc(Cl)cc(Cl)c1O 49067708 VFSGNEVXOSHPOE-KTMXNEEYSA-N 367.232 3.642 30 1 FHEF CC(C)[C@]1(OC(=O)c2ccc(O)cc2)CC[C@]2(C)C[C@@H]3O[C@]3(C)C[C@H](O)[C@H]21 238750559 NTTYKELPOVZCJR-IVDWBNGSSA-N 374.477 3.672 30 1 FHEF N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Cl 96284263 VNTLJDTUZPBYMW-UHFFFAOYSA-N 356.798 3.769 30 1 FHEF CCOC(=O)COc1c(C#Cc2cc(Cl)ccc2OC)cccc1C=O 587899748 GMDVWSUSTZYFBS-UHFFFAOYSA-N 372.804 3.503 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(-c2nc(O)[nH]c2O)c1 587915659 RRZLKZRAUQNQDG-UHFFFAOYSA-N 358.756 3.689 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(Br)ccc1C(=O)O 587910782 RXNQBTOKXZUZCM-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF Cc1cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587890674 BCLGPODIONGFIC-UHFFFAOYSA-N 372.255 3.660 30 1 FHEF N#Cc1nc(Cl)cc2[nH]c(-c3cccn4c(Br)cnc34)nc12 587006620 KANMJGJWUATFMP-UHFFFAOYSA-N 373.601 3.560 30 1 FHEF O=C1CO[C@](C#Cc2ccoc2)(C(F)(F)F)c2cc(Cl)ccc2N1 6567422 YCJGNCRQLJTPHJ-HNNXBMFYSA-N 355.699 3.711 30 1 FHEF CCOc1ccc(/C=C2\CN(CC(=O)O)c3ccc(C)cc3C2=O)cc1 103207324 ASHALCMCOWKLTQ-LFIBNONCSA-N 351.402 3.565 30 1 FHEF C=C(C)[C@H](O)CCC(C)=CCOc1c(OC)cc(C=CCO)cc1OC 2356456911 VRWJOXWNQZYZGC-GOSISDBHSA-N 362.466 3.752 30 1 FHEF N#Cc1cc(Br)c2[nH]c(CCC(=O)c3ccc(N)cc3)nc2c1 587252117 WPHSYBYJFMBMBL-UHFFFAOYSA-N 369.222 3.595 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(CNC(=O)OC(C)(C)C)on1 587912202 IHLVKQDMRQKXRH-UHFFFAOYSA-N 362.813 3.761 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)NC(C)(C)C)nc1 587907871 HGZHRZKLFPPDIF-UHFFFAOYSA-N 356.853 3.601 30 1 FHEF N#Cc1cc2nc(-c3ccoc3COc3ccc(C=O)cc3)[nH]c2cc1C#N 586900774 MHEGPFZZIQKIGS-UHFFFAOYSA-N 368.352 3.958 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN=C4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 169714186 GKRASGPXVCGJAP-HZOWKKAVSA-N 370.537 3.903 30 1 FHEF C[C@](C#N)(COc1ccccc1F)NC(=O)c1ccc(C(F)(F)F)cc1 29044579 KQHQCHZULVUECE-KRWDZBQOSA-N 366.314 3.936 30 1 FHEF N#Cc1ccc([C@](O)(c2nccs2)C(F)(F)F)cc1C(F)(F)F 653909283 WTCVPHOYLWSKPM-NSHDSACASA-N 352.259 3.832 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1cccs1)=C/CC[C@@]1(C)O[C@@H]21 653864078 URTYVAMFQZSLCZ-MDUWQGCNSA-N 374.458 3.661 30 1 FHEF CCOc1n[nH]c(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1Cl 587065711 XWIBEQIGBGGDFF-UHFFFAOYSA-N 366.606 3.639 30 1 FHEF OCCc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586910988 UUVBGBLBIWJAON-JOCHJYFZSA-N 370.493 3.747 30 1 FHEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO1 200412358 OLECGRIPMRAFQX-BRFSSYAESA-N 356.418 3.733 30 1 FHEF CCOc1cc2c(cc1O)C/C(=N\O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 13809112 XSKVNHVTCBKDBD-SOSPUXKCSA-N 359.466 3.838 30 1 FHEF COC(=O)CCCCC=CC[C@@H]1CC[C@H](O[C@H]2CCCCO2)[C@H]1C=O 2356388380 CLAVLSVSZTZTIS-LXZJYRNTSA-N 352.471 3.803 30 1 FHEF CO[C@@]1(C#CC(C#N)(c2ccccc2)c2ccccc2)CN2CCC1CC2 29047199 MMAOIAFUZKMAOY-DEOSSOPVSA-N 356.469 3.610 30 1 FHEF N#Cc1ccc2c(ccn2S(=O)(=O)c2ccc(Br)cc2)c1 49034777 VBDRRPUWWZYINS-UHFFFAOYSA-N 361.220 3.512 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)C/C(C)=C\C)/C(C)=C/CC[C@@]1(C)O[C@H]21 238770595 ASELCIPDGVTGCJ-YHVISBQMSA-N 360.450 3.640 30 1 FHEF CCOC(=O)c1c(N)sc(/N=C/c2ccc(C)cc2)c1C(=O)OCC 299832328 LPQJAXMAPASRCP-KEBDBYFISA-N 360.435 3.743 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2ccc([C@@H](N)N=O)cc2[nH]1 587228799 YKKVEMCTJIEBQN-IBGZPJMESA-N 359.474 3.696 30 1 FHEF COc1ccc(OC)c(/C=C/C(=O)c2ccc3oc(=O)cc(C)c3c2O)c1 58506790 GIOXHHOPPNWZRC-QPJJXVBHSA-N 366.369 3.720 30 1 FHEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@@](C)(O)CC(=O)O 144315573 LCXMQGJXOTYBJT-VNEALKQTSA-N 352.471 3.856 30 1 FHEF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587094911 WCSJSBKPOHIISA-YFKPBYRVSA-N 357.229 3.850 30 1 FHEF CC=CC[C@@H](C)C[C@H](C)C(=O)C1=C(O)C(=Cc2ccc(O)cc2)NC1=O 2356328281 RDWZVKSKGCILFF-KGLIPLIRSA-N 355.434 3.873 30 1 FHEF C[C@H]1CCc2sc(N3C(=O)[C@H]4CC=C(Cl)C[C@@H]4C3=O)c(C#N)c2C1 100641648 UZFRZCVRHABEJM-GAFUQQFSSA-N 360.866 3.767 30 1 FHEF CC(C)(C)c1cc(/C=N/N=C(\N)c2cnccn2)c(O)c(C(C)(C)C)c1 28568584 PASAMTQCNQYTKQ-BHGWPJFGSA-N 353.470 3.517 30 1 FHEF C=C1CCC=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@H](C(C)C)[C@H](O)[C@H]1O 2356512808 FRXDKKVUQWMISA-TUFLPTIASA-N 374.477 3.598 30 1 FHEF COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@@H]2C#N)cc(OC)c1O 36023155 LJDCFLTXUCFDCB-SCLBCKFNSA-N 368.433 3.750 30 1 FHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCCC[C@@H]3C)cc2)nc1C 1857538929 ZIIBMOUPKYUTJD-VGYZFNDPSA-N 370.526 3.704 30 1 FHEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCNCC3)c2O)c1 1857749640 KEOCOCHCQJTKIS-UHFFFAOYSA-N 364.489 3.627 30 1 FHEF CC(=O)O[C@@]12C=C(C)C(=O)C1=C[C@@]1(C)CC[C@@H](O1)C(C)(C)CC[C@@H](C)C2=O 2356434842 GOQWCTFIXBWPPB-TXEWCOSVSA-N 374.477 3.707 30 1 FHEF COc1ccc2c(c1)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1 101456680 NDWVEFJDUGTQNP-OCKHKDLRSA-N 369.348 3.547 30 1 FHEF CCC(CC)CNCc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 143616521 XZFZLDFBTUXNEM-CMDGGOBGSA-N 372.513 3.676 30 1 FHEF N#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95897497 QWAJVVREVYGYKX-NJYVYQBISA-N 350.462 3.623 30 1 FHEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCC2)[C@H](CO)N1C(=O)C1CCCC1 95668691 UOHJVHJUWULEOE-HKBOAZHASA-N 350.462 3.623 30 1 FHEF C=C(CC(=O)/C(C)=C/CC[C@@]1(CO)O[C@@H]1CC/C(C)=C\CO)C(C)C 523042041 DUJPVMUXBHRTDS-DWXOHGNMSA-N 350.499 3.733 30 1 FHEF biogenic C/C=C\C[C@H](C)C[C@H](C)/C(O)=C1/C(=O)N/C(=C\c2ccc(O)cc2)C1=O 473131342 OXQLEPRTPVNYJU-VANYGJKFSA-N 355.434 3.873 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=O)C=C2Cl)N1 587703065 FKPQNSVNANMTMR-GLEZIHRCSA-N 356.622 3.579 30 1 FHEF C#CCN1C(=O)[C@@]2(OC[C@H]3Cc4ccccc4[C@@H]3C=C2C)c2ccccc21 169340296 NFWVXJSXXNNEFS-FPGHNAPASA-N 355.437 3.794 30 1 FHEF C=C1[C@H]2C[C@H](CC)[C@H]3N1CCc1c([nH]c4ccccc14)[C@@]3(C(=O)OC)C2 2356644737 RSHORLZPPKHVJS-QYZKDEOYSA-N 350.462 3.769 30 1 FHEF C[C@@H](CCC[C@@H](C)C(=O)O)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)CC[C@@H]3O 2356790766 FYUWZRMRONFOPG-RCAYUEEHSA-N 362.466 3.617 30 1 FHEF CCC(=NCCc1ccccc1)C1=C(O)CC(C)(C)[C@H](C(=O)OC)C1=O 2356810210 AXFUISBTXAACPO-SFHVURJKSA-N 357.450 3.680 30 1 FHEF CC(C)N(C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1)C(C)(C)C 43018998 KOMLXORCKPICOD-QIAIEURZSA-N 367.877 3.615 30 1 FHEF Fc1ccccc1COc1ccccc1/C=N/O[C@@H]1CN2CCC1CC2 95590719 WFXPZHHITCUBEN-GWJNGDFSSA-N 354.425 3.849 30 1 FHEF CCOC(=O)c1cnc2ccc(C#Cc3cc(Cl)ccc3OC)cn12 587913092 WNTUUPMBNWAYBZ-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF CCOC(=O)c1cc2c(C#Cc3cc(Cl)ccc3OC)ccnc2[nH]1 587911139 KHYJYEDNIBJBPP-UHFFFAOYSA-N 354.793 3.801 30 1 FHEF N#Cc1cc(Br)c2nc(C3=Cc4cccc(O)c4OC3)[nH]c2c1 586909289 WQILURBUVHIJNO-UHFFFAOYSA-N 368.190 3.836 30 1 FHEF Cc1nn(C(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892654 XCAYBNYVAHYRLT-UHFFFAOYSA-N 372.202 3.604 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)C/C(C)=C/C)/C(C)=C/CC[C@@]1(C)O[C@@H]21 103563354 ASELCIPDGVTGCJ-AVQJDTQASA-N 360.450 3.640 30 1 FHEF biogenic,in-vitro CCn1c(O)c(C(=O)C=Cc2ccc(N(C)C)cc2)c(=O)c2ccccc21 2356864469 VVCDQCUCQNNMBS-UHFFFAOYSA-N 362.429 3.689 30 1 FHEF CC(=O)N[C@@H](C)C#Cc1cnc(Sc2ccc(OC(C)C)cc2)s1 35791367 QITHKHDNMMBPIG-ZDUSSCGKSA-N 360.504 3.958 30 1 FHEF CN(CC#N)C(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1 146161880 AZLPQNJEFNMDDY-UHFFFAOYSA-N 359.389 3.608 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccn2C)N1 587751862 BEUBJIFEPLSPBY-APPDUMDISA-N 362.246 3.618 30 1 FHEF N#Cc1cc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2cc1C#N 587081855 HNMMDQXJVPAUMH-UHFFFAOYSA-N 374.791 3.860 30 1 FHEF Cc1cccc2[nH]nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587890377 DCUCGNIGDAPCQE-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF COc1ccc(C=C2SC(=Nc3ccc(F)cc3)NC2=O)c(OC)c1 1857619078 UUOFLIYGLOGPNZ-UHFFFAOYSA-N 358.394 3.735 30 1 FHEF C=C(C)Cc1c(O)nc(SCC(=O)c2ccc(F)cc2)nc1COC 102333117 ALCTZAQKDVLFDM-UHFFFAOYSA-N 362.426 3.561 30 1 FHEF O=C(C1=C(O)C(=O)N(C2CCCC2)C1)c1ccc(Cc2ccc(F)cc2)o1 28649641 PGJDPUVHAWHADO-UHFFFAOYSA-N 369.392 3.789 30 1 FHEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@@H](O)CCCO 2356464142 ZGUSVPIJHXOQOX-FHWLQOOXSA-N 360.535 3.883 30 1 FHEF CC=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)OC(C)=O)C2(C)C)CC1=O 2356464497 LTNDZDRYUXNFCU-QRQLOZEOSA-N 360.450 3.893 30 1 FHEF CC1=C[C@@H]2C3=C(OC(C)(C)[C@@H]2CC1)C(=O)c1c(cc(O)c(C)c1O)C3=O 14612218 GTEXXGIEZVKSLH-WCQYABFASA-N 354.402 3.821 30 1 FHEF biogenic,in-vitro C#CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(C)cccc12 299828721 SMVXRLUVFPAKFW-UHFFFAOYSA-N 351.789 3.922 30 1 FHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(N)c1F 587894588 QAIGECFZMAKCQM-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(O)c(C(=O)O)c2c1 587908747 IBGDBPKBFYAERZ-UHFFFAOYSA-N 353.761 3.700 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(/C=C/C(=O)O)cc(OC)c1O 587899500 DHSATZHCMJFQIT-FPYGCLRLSA-N 358.777 3.560 30 1 FHEF COc1ccc(Cl)cc1C#Cc1[nH]c(C(=O)O)cc1Br 587912296 KXGJUGVOCRHNBI-UHFFFAOYSA-N 354.587 3.537 30 1 FHEF C=C[C@]1(C)CCC2=C(C1=O)[C@H](OC(C)=O)C[C@@H]1C(C)(C)CC[C@@H](O)[C@@]21C 2356411013 GPIKUVRBCBZGET-RPHVIWAUSA-N 360.494 3.977 30 1 FHEF CCC=CC[C@@H](O)[C@H](O)C=CC=CC=CC=CC(=O)CC=CCCC(=O)O 2356340007 FFBDGMOHDOFVHM-NHCUHLMSSA-N 374.477 3.670 30 1 FHEF CC(NC[C@H](C)NC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)=C1C(=O)C[C@@H]2[C@H]1C2(C)C 2356736708 JZBTZADGBMEUIM-WNDWXOKWSA-N 370.537 3.592 30 1 FHEF CS(=O)(=O)c1ccc(C(=O)/C(=C\c2ccncc2)c2ccccc2)cc1 73298661 QGVVRVXIAQZHAX-HKWRFOASSA-N 363.438 3.909 30 1 FHEF COc1ccc2cc(C#Cc3nn(C(C)C)c4ncnc(N)c34)ccc2c1 84688430 WMPLDNQIIFACTC-UHFFFAOYSA-N 357.417 3.551 30 1 FHEF COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(-c2c(C)cccc2C)c1 45283728 ZPKUFQIPDAOKAE-UHFFFAOYSA-N 372.472 3.836 30 1 FHEF CN1CCC[C@H](Cn2c(=O)c(C#N)c(-c3ccccc3)c3ccccc32)C1 95592877 ZQHHWQWMINNVJW-KRWDZBQOSA-N 357.457 3.882 30 1 FHEF C=C(C)[C@@H]1Cc2c(cc3oc4oc5cc(O)ccc5c4c(=O)c3c2O)O1 66114096 UVJBSWKDLJKBCL-LBPRGKRZSA-N 350.326 3.983 30 1 FHEF biogenic COc1ccc2c(c1)/C(=C\c1ccc(OC)c(OC)c1OC)C(=O)CC2 95577167 ULPLQQAQWFQPNN-GZTJUZNOSA-N 354.402 3.777 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ncc(O)cc1NC(=O)C(C)(C)C 587910648 LXPAEEMLQSDXAV-UHFFFAOYSA-N 358.825 3.834 30 1 FHEF COc1ccc(Cl)cc1C#Cc1oc(C(=O)O)cc1Br 587912141 HEZLVZGFHNFGHB-UHFFFAOYSA-N 355.571 3.802 30 1 FHEF COc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cn1 587089673 AKSRHRSIFWJVML-UHFFFAOYSA-N 367.171 3.891 30 1 FHEF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(Cl)nc(C#N)c2[nH]1 586963852 QXFWTRXPDHVTLH-SNVBAGLBSA-N 360.830 3.530 30 1 FHEF CCOC(=O)Cc1nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2[nH]1 587907710 SHTYKKMFTOTXBG-UHFFFAOYSA-N 368.820 3.730 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C#N)c2O)N1 587731966 JUBMPPYQDHJWFZ-FVMDXXJSSA-N 361.214 3.789 30 1 FHEF COc1cc2c3c(c1)O[C@H](c1cccn1Cc1ccccc1C#N)[C@@H](C2)C3=O 587430595 JJCNHOKUWNRLLA-MBSDFSHPSA-N 370.408 3.905 30 1 FHEF CN1C(=O)[C@H](C#N)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587518772 PITNWEDKUDJHPO-FDDCHVKYSA-N 372.424 3.542 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c[nH]c(=N)c(Br)c1Cl 587903111 KHHZWYZCKGZJLT-UHFFFAOYSA-N 372.049 3.972 30 1 FHEF COc1cc2cc(C(=O)[C@@H]3CCC[N+](C)(CC#N)CC3)sc2cc1OC 28462369 OZVRHFWGWWQRTO-HNNQXCQYSA-N 373.498 3.871 30 1 FHEF C=C(C=C(C)[C@H](O)CC)C[C@H](C)C=C(C)C[C@@]1(CO)OC(=O)C(C)=C1O 2356802923 WNUSFUINWQYRHT-NVMYHKGLSA-N 364.482 3.742 30 1 FHEF C=C1OC(=O)c2ccc3c(c2[C@H](c2ccc4c(c2)OCO4)[C@@H]1C)OCO3 14616029 IRHITZXGUBMNBQ-QGHHPUGFSA-N 352.342 3.596 30 1 FHEF biogenic N#CC1(c2ccccc2)CCN(C[C@@H](O)COc2ccc(Cl)cc2)CC1 42965541 FUFZKRJXJWHOHC-LJQANCHMSA-N 370.880 3.637 30 1 FHEF C=C(C)CCc1c(O)cc(OC)c(C(=O)[C@@H]2O[C@H]2c2ccc(O)cc2)c1O 95099517 CIUPMWDDTVGBLH-SFTDATJTSA-N 370.401 3.644 30 1 FHEF biogenic,in-vitro N#Cc1cccc(C(=O)NCCc2nc(-c3ccc(F)cc3)cs2)c1 653857008 JFRVCQHRTWHRNF-UHFFFAOYSA-N 351.406 3.793 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2ncccc12 587889188 WOJHRXQLQGPJPQ-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF CC(=O)/C(=C1\Nc2ccccc2O1)[C@@]1(C)NCCc2ccc(F)c(C)c21 962374728 MEWPVAHRANJKLW-PJJVALNESA-N 352.409 3.800 30 1 FHEF O=C1C=CN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](c2cccs2)C1 206062369 OXTNYPCMMYCDLB-CQSZACIVSA-N 353.852 3.620 30 3 FHEF CC1=[N+](C)N(c2ccccc2)C(=O)[C@H]1/N=C\c1c(Cl)cccc1Cl 102676437 NUHLJLPQJFXWKP-QREGZJMFSA-N 361.252 3.846 30 3 FHEF Cc1ccc[n+](CCC#Cc2ccc(C#CCC[n+]3cccc(C)c3)cc2)c1 28861814 DJKCZYJQDHHCOW-UHFFFAOYSA-N 366.508 3.762 30 1 FHEF C#CCS(=O)(=O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 28018784 UZLSFKCEBHMYEE-LXIBVNSESA-N 374.546 3.935 30 1 FHEF C=C1CCC[C@]2(C)[C@H](OC(C)=O)C=C3[C@](C)(CC[C@@]3(O)C(C)C)C[C@]12O 105353142 MBPCOXMDKYJLDC-LMYCIYFBSA-N 362.510 3.913 30 1 FHEF biogenic Cc1nc2[nH]ccc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880435 LMJHATNNTAGIBE-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)cc1 1772589002 UAIHQKISBSEVNE-DHRITJCHSA-N 366.469 3.835 30 1 FHEF CC[C@@H](C)/C=C(C)\C=C\C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O 14721437 YELFBSBOFKWHSL-VVENFLBTSA-N 369.417 3.895 30 1 FHEF CCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cn1 169706179 VUGGYARCBSQNNK-KRWDZBQOSA-N 362.473 3.727 30 1 FHEF C=C(C)[C@@H]1C[C@H](OC(=O)C(C)C)[C@]2(C1)C(C)=CC(=O)[C@H](OC(C)=O)[C@H]2C 2356550578 GXNMXQLIPGCRBF-GHNMMOQISA-N 362.466 3.624 30 1 FHEF C=C[C@H](C#CC#C[C@H](CCCCCCCCOC(C)=O)C(C)=O)OC(C)=O 95486061 KQRDAEXCQKNKCV-FCHUYYIVSA-N 374.477 3.610 30 1 FHEF biogenic,in-vitro COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)sc1NC(C)=O 587918668 DAEZYGRTJSPGLX-UHFFFAOYSA-N 363.822 3.555 30 1 FHEF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(Cl)nc(C#N)c2[nH]1 587115924 FNEWXFCKXQTZBQ-UHFFFAOYSA-N 361.114 3.556 30 1 FHEF Nc1c(F)cc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891984 JEDLJRFJNWDKBE-UHFFFAOYSA-N 369.198 3.564 30 1 FHEF CO[C@]1(C#CC(C#N)(c2ccccc2)c2ccccc2)CN2CCC1CC2 29047201 MMAOIAFUZKMAOY-XMMPIXPASA-N 356.469 3.610 30 1 FHEF CCCCCCCCc1ccc(CC[C@@H](N)C[C@@H](O)P(=O)(O)O)cc1 36178102 PGLFYYYVMFEVNN-MOPGFXCFSA-N 371.458 3.736 30 1 FHEF COc1cc(/C=C\C=C\C(=O)CCc2ccc(O)c(OC)c2)ccc1O 90526280 QWMYYGNLMQEGNV-CIIODKQPSA-N 354.402 3.886 30 1 FHEF COC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cc(Cl)c(F)cc12 587631234 YGAHKXWCBKAXHD-UHFFFAOYSA-N 356.740 3.855 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)cc(F)cc1F 587892915 GHKYHNYSYJVPNI-UHFFFAOYSA-N 370.182 3.688 30 1 FHEF C[C@](O)(Cn1ccc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(Cl)c1 1857577977 MVBCFXQHDXSGME-IBGZPJMESA-N 371.799 3.695 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 103179733 JMOVVUIUYILSOJ-XEAGOBSMSA-N 370.537 3.546 30 1 FHEF CC(=O)NC(=O)[C@@H]1C=C2c3ccccc3C=C[C@H]2O/C1=N\c1ccc(C)cc1 100307479 BFZOVRZYWQOZQL-YKIWDAPBSA-N 372.424 3.813 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26403167 GGGHOARHZNQZFF-LNNIFQIBSA-N 372.553 3.816 30 1 FHEF C=C1[C@@H](CCC(C)=CC(=O)OC)[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@H]1O 2356628094 GPQXIRVFAHARHD-PLQGUWCTSA-N 350.499 3.626 30 1 FHEF Oc1c(Br)cccc1C=NC[C@@H]1CCCN2CCCC[C@@H]12 2356730518 NICFMMXVUWIJMR-BBRMVZONSA-N 351.288 3.838 30 1 FHEF COc1cccc(Oc2ccc(/C(=N/O)N3C[C@@H](C)C[C@H](C)C3)cn2)c1 72102703 WVQVAIGKNDNAOT-CNUFQKHZSA-N 355.438 3.996 30 1 FHEF C/C(=N\N=C1/SCC(=O)N1Cc1cccc([N+](=O)[O-])c1)c1cccs1 653899399 SYBHMSWKRMSENX-UNEKJRSWSA-N 374.447 3.512 30 1 FHEF COc1ccc(Cl)cc1C#C/C(Br)=C/c1cnn(C)c1 587897979 AKZPXXNBYVSHIV-QPEQYQDCSA-N 351.631 3.870 30 1 FHEF N#Cc1cc2nc(-c3ccnc(Br)c3Cl)[nH]c2cc1C#N 587005578 LGINHGMWLVOQGS-UHFFFAOYSA-N 358.586 3.784 30 1 FHEF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cccc(C#N)c2[nH]1 586973570 PKMLFPKKMFFRJE-KRWDZBQOSA-N 350.447 3.545 30 1 FHEF CC(=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@H](O)CC3)C(=O)O 2356326693 YHNVJMCINAHYRP-CJRXUFQTSA-N 360.450 3.537 30 1 FHEF CCCCOc1cc(O)c2c(c1)OC(C)(C)CC2=NCc1cc(O)no1 2356284208 SASVRFUVIKQXTL-UHFFFAOYSA-N 360.410 3.815 30 1 FHEF [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(-c2ccc(/C=N/N3CC(=O)NC3=O)o2)c1 40395185 XWDDKNKQSAONTB-FBCYGCLPSA-N 365.313 3.584 30 1 FHEF C=C[C@H]1C[N+]2(CC)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 224719895 JVRLGOCJPSCECH-UKZBOPJLSA-N 353.486 3.708 30 1 FHEF C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]45O[C@@]4(C)C(=O)[C@H](C#N)C[C@@]5(C)[C@H]3CC[C@@]21C 299848703 VOPNDTFUMCWVME-YWAITHLNSA-N 357.494 3.620 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(OC)c(OC)c1 587900050 KVRHVCGNOKHVQX-UHFFFAOYSA-N 360.793 3.552 30 1 FHEF CCOC(=O)Cc1cnc2c(C#Cc3cc(Cl)ccc3OC)cccn12 587912427 HSVMLOOAPRPWOQ-UHFFFAOYSA-N 368.820 3.502 30 1 FHEF N#CC[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573261 YRXPVROUHSFXJH-KNQAVFIVSA-N 373.364 3.869 30 1 FHEF Cc1cc2c(cc1F)[C@]1(NCC2)C(Br)=CC(=O)c2ccccc21 962375698 ORFMPEWVNRUQRB-IBGZPJMESA-N 372.237 3.999 30 1 FHEF CC[C@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2F)C1=O 13559370 PRMDHYGDRGQBII-FQEVSTJZSA-N 374.433 3.866 30 1 FHEF CCCCCCCCc1ccc(CC[C@@H](N)C[C@H](O)P(=O)(O)O)cc1 14175742 PGLFYYYVMFEVNN-RTBURBONSA-N 371.458 3.736 30 1 FHEF C=C1[C@H]2[C@@H](O)[C@@H]3CCC(C)=C([C@@H](O)C[C@@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356322402 BFDVDVNXGVFAAH-QEKDLMEZSA-N 362.510 3.769 30 1 FHEF C[C@H](O)c1ccc(CC[C@@H]2CCC(C)(C)/C(=N/O)[C@H]2Cn2cncn2)cc1 29481532 YUZGHWPWDVAWEM-FBMQHXHVSA-N 370.497 3.847 30 1 FHEF C=C1CCC[C@@H]2[C@]1(C)CC[C@]1(C)OC3=C(C[C@]21C)C(=O)C(NC)=CC3=O 2356798448 PHNXNWIOYIAQFR-CIQXWFTPSA-N 355.478 3.837 30 1 FHEF OCC/N=C(\O)c1cccc(-c2nccc3[nH]nc(-c4ccccc4)c23)c1 82078963 JSRAQHSHQUPTBI-UHFFFAOYSA-N 358.401 3.589 30 1 FHEF C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O 238777953 JSFOHQVKKXRNJH-ODTWIBFOSA-N 360.494 3.667 30 1 FHEF N=C(N/N=C/c1ccc(Cl)cc1F)N/N=C/c1ccc(Cl)cc1F 653721775 VGBKWQIGFFEHFI-KVJLFNRQSA-N 370.190 3.754 30 1 FHEF N#Cc1nc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c2nc1C#N 587164661 UUBOHXVTDZGMTE-MDWZMJQESA-N 372.388 3.886 30 1 FHEF Cc1ccccc1[C@]1(C=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604584 XDXSFSUNXXNHRM-UGKGYDQZSA-N 360.365 3.757 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2cccnc12 587888323 GIPSPDLPFPVCAC-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(/C)c1ccc(Cl)cc1 103199200 XOSCCFCSNBJWEC-FPJJECCMSA-N 360.841 3.714 30 1 FHEF C[C@@H]1O[C@]12[C@H]1O[C@@H]3C[C@H]2[C@@]2(C)CC[C@H]4[C@@H](CC[C@H]5C[C@@H](O)CC[C@@]54C)[C@@]32O1 2356734072 PIAIPQKSLMXABP-DCLBURBUSA-N 374.521 3.651 30 1 FHEF COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CS/C(N)=N\c1ccccc1 95561582 WHTKRUWUULLYMI-SDNWHVSQSA-N 371.418 3.531 30 1 FHEF CCCCC(=O)C1=C[C@@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@@H]3C1 299809525 VHWLVTFNNRYYCX-DOAHWQAKSA-N 367.489 3.660 30 1 FHEF COc1cc2c3c(c1)O[C@@](c1ccc(Cl)cc1)([C@@H](F)C#N)[C@@H](C2)C3=O 587420975 IXUWEFYZVCQFCD-URLQWDBASA-N 357.768 3.853 30 1 FHEF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)C=Cc1ccccc12 587605482 ZXLNZBYYWBOUEF-NFBKMPQASA-N 370.360 3.845 30 1 FHEF Cc1cc2c(c(=O)n1CCc1ccccc1)[C@H](c1ccco1)[C@@H](C#N)C(=N)O2 169686329 VFNXPLRBSVNXDP-APWZRJJASA-N 373.412 3.634 30 1 FHEF CC=C(COC(C)=O)C(=O)O[C@@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 2356397768 IHRFCMXSZKQPIA-ZDUSSCGKSA-N 360.406 3.655 30 1 FHEF O=C(CCC1=CCCN(CCCCc2cccc3ccccc23)C1=O)NO 28955340 CEYJRRHUQUWSFR-UHFFFAOYSA-N 366.461 3.607 30 1 FHEF O=C1Nc2ccccc2/C1=N\N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 73373987 MZCXPGDJLVGLAU-JAIQZWGSSA-N 360.329 3.630 30 1 FHEF CCOC(=O)c1cc(Cl)ncc1C#Cc1cc(Cl)ccc1OC 587909282 NWKLCNJVMASBEH-UHFFFAOYSA-N 350.201 3.974 30 1 FHEF N#CCOc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879634 XLYZERPJXXTPSJ-UHFFFAOYSA-N 373.239 3.606 30 1 FHEF N#Cc1c(N=Cc2cccnc2)c(C(=O)Nc2ccccc2)n2c1CCC2 1772648895 YIIHMGNSGVYAOP-UHFFFAOYSA-N 355.401 3.704 30 1 FHEF C/C(=C\COc1ccc2c(C)c(C)c(=O)oc2c1)C1=CC(=O)C(C)(C)O1 13819824 KLXKFACEHUDUHL-XYOKQWHBSA-N 354.402 3.997 30 1 FHEF O/N=C(\NCc1ccccn1)c1cccnc1Oc1ccc(F)cc1Cl 72185490 HCQNZBOUMMKKKE-UHFFFAOYSA-N 372.787 3.987 30 1 FHEF C=C1CC[C@@H]2CC[C@H](OC(=O)C/C(C)=C/[C@@H](OC(C)=O)C1)C(=O)C2(C)C 40564270 BNJSOSQFSVHRRK-PCXFWWQXSA-N 362.466 3.912 30 1 FHEF N#Cc1cc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2cc1C#N 587006325 FJRSHHWNJPVYBH-UHFFFAOYSA-N 363.178 3.612 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](C#N)c1ccc(Br)cc1)O2 587372663 QNBNYSKLSYTMOU-YOEHRIQHSA-N 371.234 3.981 30 1 FHEF CC(=O)Cc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880255 UTBVXGZGMLNIMK-UHFFFAOYSA-N 374.267 3.835 30 1 FHEF CCOc1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(C#N)cn2)c1Cl 5845235 CBDHDNQKYMVBTK-WCQYABFASA-N 374.803 3.822 30 1 FHEF N#Cc1nc(Nc2cccc(Br)c2)nc(NC2CCCC2)n1 13831521 ASSFOBZENKTTLP-UHFFFAOYSA-N 359.231 3.604 30 1 FHEF C[C@H]1C/C=C/CC/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 14614743 FJVQHTGEXYKKBS-QGSHSPQNSA-N 350.798 3.704 30 1 FHEF C=C[C@](C)(O)[C@H](O)C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]21C 2356427068 MZBOLAWPGWZJPQ-WGLMPOJLSA-N 350.499 3.626 30 1 FHEF C=CCC1=C[C@@](OC)(C(C)=Cc2ccc(O)c(OC)c2)C(OC)=CC1=O 2356434926 JSWLJDNWLQCBNE-OAQYLSRUSA-N 356.418 3.805 30 1 FHEF O=C(O)COc1ccccc1[C@H]1C2=C(O)CCCC2=NC2=C1C(=O)CCC2 82055783 YGQYHBBCHXPMMU-IBGZPJMESA-N 367.401 3.691 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COCc1ccccc1)=C/CC[C@@]1(C)O[C@@H]21 653882357 NHLGMBLHBDHDRU-FVNOBEMLSA-N 354.446 3.959 30 1 FHEF CCCCCCSc1nc(C(C)(C)C)nc(OCC(=O)O)c1C#N 26725160 SJHAKFXTJYDDCW-UHFFFAOYSA-N 351.472 3.782 30 1 FHEF COc1cccc([C@H](NC(C)=O)c2nc(-c3cccc(C#N)c3)cs2)c1 61907397 XIQCSAPLRCIYLJ-IBGZPJMESA-N 363.442 3.916 30 3 FHEF N#Cc1nc(Nc2cc(F)cc(F)c2)nc(Nc2cc(F)cc(F)c2)n1 36379276 FOZQRRMKGFKCPN-UHFFFAOYSA-N 360.274 3.787 30 1 FHEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CCCO 85493039 ZGUSVPIJHXOQOX-GBESFXJTSA-N 360.535 3.883 30 1 FHEF biogenic,in-vitro N#Cc1cccc(NC(=O)OCCCN2CCC3(CCCCC3)C2=O)c1 96019361 WYAFQOBCIOHSTD-UHFFFAOYSA-N 355.438 3.680 30 3 FHEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cn2c([N+](=O)[O-])cnc12 587912812 YTFGFAZUMQTSID-UHFFFAOYSA-N 362.172 3.958 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N)c(C#N)c2)N1 587750377 TYZXPEBDHKJADS-YPMLDQLKSA-N 374.257 3.840 30 1 FHEF COc1cc(C#N)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878702 QAALUMWKNSKEFT-UHFFFAOYSA-N 373.239 3.584 30 1 FHEF C/C(=N\OCC(=O)OCCNC1CCCCC1)c1ccc(Cl)cc1 169330761 DAJBFNBZWXVJTI-KGENOOAVSA-N 352.862 3.546 30 1 FHEF Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2cc(C#N)ccc21 63539718 YXUQWISLOFXNGN-UHFFFAOYSA-N 352.195 3.751 30 1 FHEF CC[C@H](C)Nc1ncc(C(=O)N2CCCCC2)c(-c2ccc(C#N)cc2)n1 82160072 BSXYRLKQWGKXRK-HNNXBMFYSA-N 363.465 3.852 30 1 FHEF CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2n[nH]c3ccc(Cl)cc23)[C@@H]1O 40380008 XKOTZGGOROIHCO-SJORKVTESA-N 368.824 3.773 30 1 FHEF N#CCNC(=O)[C@H]1CCCCN1c1cccc(-c2cccc(F)c2F)c1 82064340 DHGQBWYRGWRJAN-GOSISDBHSA-N 355.388 3.630 30 1 FHEF C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@H]1c2cc(O)c(OC)cc2O[C@H]31 85772518 UUUQIJLJFWMTGD-WDUKFBBWSA-N 352.386 3.890 30 1 FHEF biogenic COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OC(C)(C)C)[C@H]1c1cccc(C#N)c1 169723947 AJLYDZZHNLRESQ-AEFFLSMTSA-N 368.433 3.521 30 1 FHEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1cc(C)cc(C)c1C 103193001 MCYGTGUMALMMRZ-OHQZHEALSA-N 368.477 3.986 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)CCC=C(C)C[C@H](OC(C)=O)[C@@H]12 2356638544 ISGQPXKSBWMSAH-PLACYPQZSA-N 374.477 3.790 30 1 FHEF COCC/N=C(\O)c1cccc(-c2nc3c(NCC(C)C)nccc3[nH]2)c1 74386462 BKOCWCZFIMNLKI-UHFFFAOYSA-N 367.453 3.644 30 1 FHEF C#CCOc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)cc1OC 45389022 CFKCUUZWJUFQLD-JXMROGBWSA-N 352.386 3.621 30 1 FHEF COc1cc2cc(C(=O)[C@H]3CCC[N@@+](C)(CC#N)CC3)sc2cc1OC 261151573 OZVRHFWGWWQRTO-RCDICMHDSA-N 373.498 3.871 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn(C2CCN(C(C)C)CC2)c1 587909574 UZURCRYCWRGJDH-UHFFFAOYSA-N 357.885 3.990 30 1 FHEF Cc1c[nH]c2nccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587889223 UVVUFSTZROHNRX-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C#N 587880244 IBCXLGJYMWFVKM-UHFFFAOYSA-N 357.240 3.884 30 1 FHEF C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@H](O)C3=C(C)CC[C@@H]([C@H](O)[C@@H]12)C3(C)C 2356322404 BFDVDVNXGVFAAH-UGZKPKPDSA-N 362.510 3.769 30 1 FHEF O=S(=O)(Nc1ccc2c(c1)/C(=N\O)c1ccccc1-2)c1cccc(F)c1 63539218 OFNVBEJIAOUXJO-VZCXRCSSSA-N 368.389 3.834 30 1 FHEF C[C@@H](O[N+](=O)[O-])C(=O)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 73197688 UYYXBUTWNBRKFN-KBVBDRTLSA-N 374.780 3.771 30 1 FHEF CCCCNc1ncc(C(=O)N2CCCCC2)c(-c2ccc(C#N)cc2)n1 82159483 FUAHNCBVSJPIDX-UHFFFAOYSA-N 363.465 3.853 30 1 FHEF COC1=C(O)c2c(O)cc(C)c3c(O)c4c(c(c23)C1=O)O[C@H](C)C4(C)C 238766401 ALGBUCCHCSDXDN-MRVPVSSYSA-N 356.374 3.687 30 1 FHEF CCN(CC)CC#CCC[C@H](O)[C@](O)(c1ccccc1)C1CCCCC1 13825221 NWHBPDKYUNQKRG-GOTSBHOMSA-N 357.538 3.941 30 1 FHEF CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O)c1 8227369 MQMPIRJXQYLFHC-SMFDUERQSA-N 368.414 3.714 30 1 FHEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1C=C(C)CC[C@H]1[C@@H](C=C(C)C2=O)C1(C)C 1857742115 VOSTXBQUXUOFQQ-QEFGYWDLSA-N 360.494 3.833 30 1 FHEF COC(=O)C1=CCC[C@H]([C@@H]2C[C@@H](c3ccoc3)OC2=O)[C@]1(C)C=CC(C)=O 2356405995 KASAJEQXJLJBMW-HPNQWNLUSA-N 372.417 3.545 30 1 FHEF COC(=O)C1=CCC[C@H]([C@@H]2C[C@H](c3ccoc3)OC2=O)[C@]1(C)C=CC(C)=O 2356405997 KASAJEQXJLJBMW-LZKITUNOSA-N 372.417 3.545 30 1 FHEF CCCCC1=C[C@@H]2C(=O)C(C(=O)OC)=CN=C2C=C1OCc1ccccc1 101731052 MBNMXALQYHWOAC-KRWDZBQOSA-N 365.429 3.914 30 1 FHEF COCCN(/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1)C(C)C 72102060 YVEGVFWFPBHSDE-QOCHGBHMSA-N 357.454 3.983 30 1 FHEF O=C1NCC/C(=N\Nc2ccc(Cl)cn2)c2c1[nH]c1ccc(Cl)cc21 70460230 GKKOPJWJAYUMNF-YDZHTSKRSA-N 374.231 3.819 30 1 FHEF CCOC(=O)c1nn(C)c(-c2cccc(Cl)c2)c1C#CCCCC#N 84603069 SHAJCCYFKLDEHQ-UHFFFAOYSA-N 355.825 3.963 30 1 FHEF C=C(C)[C@H]1Cc2c(cc3oc4oc5cc(O)ccc5c4c(=O)c3c2O)O1 66114098 UVJBSWKDLJKBCL-GFCCVEGCSA-N 350.326 3.983 30 1 FHEF biogenic Cc1nc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2o1 587888494 LTBAQJJPBJVHJA-UHFFFAOYSA-N 374.227 3.548 30 1 FHEF N#CCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587568383 CCPDQXWSMMZGTP-SIKLNZKXSA-N 373.364 3.997 30 1 FHEF CC(C)(C)OC(=O)N1CC[C@H](c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)C1 587648849 MNECJEMMQGVFJT-NSHDSACASA-N 356.382 3.672 30 1 FHEF N#Cc1ccc(NC(=O)N[C@H]2CC[C@H](Oc3ccc(C#N)cc3)CC2)cc1 1772645762 IKFOHVKGCJSLEB-KESTWPANSA-N 360.417 3.942 30 1 FHEF COC(=O)[C@H](/C=N/c1ccccc1)NC(=O)c1ccc(Cl)cc1Cl 169693907 ZMHIVKHPCNWAMB-VYXQJKENSA-N 365.216 3.667 30 1 FHEF CO[C@H]1Cc2sc(/C=N\O)cc2C2(CCN(Cc3ccccc3)CC2)O1 101517015 FMTCCIRAFKBDLT-UOIFGXKSSA-N 372.490 3.593 30 1 FHEF C[C@]12CC(=O)[C@@]3(Cl)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(C)O 2356551026 XRYZUTZZFFLDKN-FHZWTMRJSA-N 350.886 3.810 30 1 FHEF CC=C(C)C(=O)OC[C@@]1(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]31 2356737786 DXXNRRAYPLARAY-KFTRMCEUSA-N 374.477 3.625 30 1 FHEF N#Cc1cccc(NC(=O)NCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1 36352010 VHBTZHUAFYABOU-ICSRJNTNSA-N 362.477 3.681 30 1 FHEF CCc1ncnc(N2CCC(C=C(C)C)CC2)c1C#Cc1ccc(N)nc1 149259668 WPKCXIBHOZSFMI-UHFFFAOYSA-N 361.493 3.599 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@]3(N)C[C@H]3c3ccccc3F)nc2c1 587157387 TZXUVLOFVGRULG-GTNSWQLSSA-N 371.213 3.678 30 1 FHEF COc1cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc(OC)c1O 587785496 MXRZGUKBULILAS-UHFFFAOYSA-N 363.295 3.843 30 1 FHEF CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CCl)[C@@H]2CCc3cc(O)ccc3[C@@H]12 13651786 PVTHWPVEWDJXRT-LEZSPFLNSA-N 360.881 3.804 30 1 FHEF COc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)[C@@H]1O[C@@H]1C(C)(C)O2 14615959 BMZJUVJQWXFIKC-JNTVOPSESA-N 352.386 3.908 30 1 FHEF Cc1ccccc1/N=C(/N)Nc1ccccc1I 26489228 XZGRNYZXYCNDHI-UHFFFAOYSA-N 351.191 3.658 30 1 FHEF CCCCOc1cc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)ccn1 113411363 BUHXMOUXAUGTNF-QGZVFWFLSA-N 350.462 3.727 30 1 FHEF CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccc3ccccc3c2)[C@@H]1O 26638809 YURIMYIITRIILT-SFTDATJTSA-N 372.424 3.714 30 1 FHEF N#Cc1ccc(C(=O)Nc2ccc(-n3ccnc3)cc2N2CCCCC2)o1 29039449 ZRIOTTIHUCWFGP-UHFFFAOYSA-N 361.405 3.580 30 1 FHEF C=C(C=C(C)[C@H](O)CC)C[C@@H](C)C=C(C)C[C@@]1(CO)OC(=O)C(C)=C1O 2356802922 WNUSFUINWQYRHT-GIWSNZPPSA-N 364.482 3.742 30 1 FHEF COCCN(/C(=N\O)c1ccc(C)nc1Oc1cccc(C)c1)C(C)C 72101839 PVFNEQIDLLXGEV-QOCHGBHMSA-N 357.454 3.983 30 1 FHEF CC(=O)c1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(C#N)cc12 49112932 SOWCXSPQOAPUOV-UHFFFAOYSA-N 358.806 3.606 30 1 FHEF COc1ccc2[nH]cc(CCN3C=CC(=O)[C@@H](Cc4ccccc4)C3=O)c2c1 957743252 MYVQXHZJZHYULR-HXUWFJFHSA-N 374.440 3.503 30 1 FHEF C#CCOc1cccc([C@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962643577 XNMHDNVQCXNAMA-NYHFZMIOSA-N 351.446 3.682 30 1 FHEF CC(C)[C@H](C#N)[C@@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186569 UJJWRXSNHYXYDU-PXWWUCIGSA-N 360.763 3.795 30 1 FHEF N#Cc1ccc(N[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772608308 FRJMJEGDBSCIBR-KOMQPUFPSA-N 357.421 3.616 30 1 FHEF O=C(O)CCCCO/N=C(/c1cccc(C(F)(F)F)c1)c1ccncn1 13759493 GIMOAGBJOBZXRF-KQWNVCNZSA-N 367.327 3.519 30 1 FHEF N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2ccco2)CC3)cc1 4237926 VULWMASUOJFRBY-UHFFFAOYSA-N 363.461 3.670 30 1 FHEF CC(C)(C)OC(=O)NCCc1c[nH]c2c1C(=O)C(c1ccccc1)=CC2=O 1911575045 WCSMWXYQYXBDMJ-UHFFFAOYSA-N 366.417 3.545 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C[C@@H](O)C(C)=CC(=O)O 2356434569 WOWQUELSNFDJRP-HRYJEPKJSA-N 350.455 3.632 30 1 FHEF CC[C@H](O)[C@H](C)C=CC(=O)[C@H](C)C[C@H](C)[C@H]1OC(=O)C(C)=C(O)[C@@H]1C 2356387862 JUVXYCKZNDPBCU-YMCDKFFBSA-N 352.471 3.575 30 1 FHEF CC1=C(CCC(=CC(=O)c2cc(O)ccc2O)C(=O)O)C(C)(C)[C@@H](O)CC1 2356830037 JDJYGTTUJIPOEF-IBGZPJMESA-N 374.433 3.569 30 1 FHEF C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)CC/C=C(\C)C[C@H](O)[C@H]12 38495659 ZDQJJRBIBRHMDH-HPSRFADGSA-N 374.477 3.790 30 1 FHEF C[C@H]1C[C@@H](C)CN(/C(=N\O)c2cccnc2OCc2ccccc2F)C1 72101578 DQTULFNFKILQSI-HRBBSLLYSA-N 357.429 3.913 30 1 FHEF C=CCOc1c(OC)cccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442063 IGXQBVATOSUYCR-FOIQADDNSA-N 352.386 3.757 30 1 FHEF CCC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc([N+](=O)[O-])c1O 587903924 VKYGNWOWMDRSIM-UHFFFAOYSA-N 359.765 3.955 30 1 FHEF CC[C@@H](C)[C@H](C[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O 29550922 UWKBMLKSEHDNOL-LAVFITLUSA-N 363.523 3.656 30 1 FHEF Cc1nc(O)c(C#N)cc1C(=O)OCCSc1nc2ccccc2s1 64436372 OVCKUAPAVKHUPZ-UHFFFAOYSA-N 371.443 3.526 30 1 FHEF CCn1c(-c2ccc(S(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21 96908673 LWDQIQPAZJBRDU-UHFFFAOYSA-N 354.431 3.612 30 1 FHEF N#Cc1cc(Cl)c2[nH]c(C(F)(Br)Br)nc2c1 587088549 OMZUKQCREUNIJQ-UHFFFAOYSA-N 367.403 3.958 30 1 FHEF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cc(Cl)nc(C#N)c4[nH]1)(C3)C2 587949805 CRHMTLDQJPEFAT-ORMMXULVSA-N 370.840 3.636 30 1 FHEF C[C@H]1CCc2sc(N3C(=O)[C@H]4CC(Cl)=CC[C@H]4C3=O)c(C#N)c2C1 4009378 UZFRZCVRHABEJM-NDMJEZRESA-N 360.866 3.767 30 1 FHEF N#Cc1ccccc1-c1nccc(-c2cnc3nc(C(F)(F)F)ccn23)n1 28569626 IYYLIZWRYYVEPH-UHFFFAOYSA-N 366.306 3.744 30 1 FHEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=NNC(N)=S)CC[C@H]12 2356576055 LYALGFDSSRNLPA-HIQFOQTISA-N 363.571 3.579 30 1 FHEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@@]2(COC(=O)[C@@H](C)CC)CC1 2356684191 MPMPLEDZOKHDDC-ONFYXGJMSA-N 364.482 3.969 30 1 FHEF C=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]2[C@H](OC(C)=O)C[C@H]1C3 2356768258 MAGAPQZABYJRHE-ZETURPHTSA-N 358.478 3.875 30 1 FHEF C=C(O)O[C@@H]1C[C@H](C)[C@]23C=CC(=O)[C@]2(C)[C@H](OC(=O)C(C)C)C(C)(C)[C@@H]13 2356784408 OMCNUAZNXLCETR-RVWZSJSYSA-N 362.466 3.796 30 1 FHEF COc1cc(C#N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882569 GHCWTJIHMZPSHU-UHFFFAOYSA-N 373.239 3.584 30 1 FHEF Cc1cc(Cl)cc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c12 587262557 XEFGHNDWNCUPMR-UHFFFAOYSA-N 357.753 3.581 30 1 FHEF COC(=O)c1cc([N+](=O)[O-])cc(C#Cc2cc(Cl)ccc2OC)c1C 587900914 WIBVKWBGCVLGRA-UHFFFAOYSA-N 359.765 3.752 30 1 FHEF CCOc1cc2c(cc1O)/C(=N\OC)C[C@@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]21 169329669 UEBKXOVVEDPLRF-AVHJQOIVSA-N 359.466 3.816 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](O)[C@H]12 2356413735 JKQFUJQGYGIBAN-BURNTYAHSA-N 374.477 3.790 30 1 FHEF CC1=C(CC(=O)NO)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 101407397 XVRYTKWXGRLHNF-HPMURQQHSA-N 371.433 3.786 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C(OC)=C1O[C@H](c1ccc3c(c1)OCO3)[C@@H]2C 2356608704 GAIYJSQKRRARSH-JPHFQCMKSA-N 370.401 3.656 30 1 FHEF CC#C[C@H](CC(=O)O)c1ccc(Oc2ncc(Br)cn2)cc1 71340900 USGBHZYCIIHVDP-GFCCVEGCSA-N 361.195 3.613 30 1 FHEF C#CCNC(=O)c1cc2c(nc(C)n2C)c2c1CC[C@@H](c1ccccc1C)O2 49071277 KAIDZJJOOKJDAX-FQEVSTJZSA-N 373.456 3.619 30 1 FHEF C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1cccc([N+](=O)[O-])c1 299847000 CAHMIBLSWLKVCC-SLAYPKMVSA-N 366.417 3.788 30 1 FHEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(N4CCCC4)cc1)[C@@H](C2)C3=O 587442397 JFRQXKUWHQOTCZ-WMZHIEFXSA-N 374.440 3.852 30 1 FHEF CCCCC/C=C\C[C@@H](O)/C=C/[C@@H](C=O)[C@H](CCCC(=O)O)C(C)=O 169622112 GBEDJTHHSCZHJV-KFODYRDWSA-N 352.471 3.705 30 1 FHEF C=CCc1cc(OC)c2c(c1)[C@@H](O)C[C@@H](c1ccc(OC)c(OC)c1)O2 1627653 GJEVPMOJBYGEEQ-WMZOPIPTSA-N 356.418 3.998 30 1 FHEF CCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 28821774 GJEIOBAMEKZECE-UHFFFAOYSA-N 355.419 3.796 30 1 FHEF CC=CC1=CC2=C[C@@H]3[C@H](C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 2356482121 GFSMXLMQRWMHON-HGHGUNKESA-N 356.418 3.567 30 1 FHEF CCOc1ccc2/c(=N\N=C/c3cccc(OC)c3OC)cc(C)[nH]c2c1 48308948 MINDIGHKSZKIER-XKZIYDEJSA-N 365.433 3.827 30 1 FHEF O=S(=O)(CC[C@H](S)CS)c1ccc(Oc2ccccc2)cc1 40413714 VALKNOMNTXYCBM-HNNXBMFYSA-N 354.518 3.871 30 1 FHEF N#Cc1nc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c2nc1C#N 587124901 NEPHZEHBIMBUAP-ZZXKWVIFSA-N 372.335 3.879 30 1 FHEF N#Cc1ccc2c(C(=O)CCCN3C(=O)c4ccccc4C3=O)coc2c1 587279513 XCVDHJKKDCJFCT-UHFFFAOYSA-N 358.353 3.564 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1 587920780 MOYVVMBXROKUDL-WMZOPIPTSA-N 373.861 3.537 30 1 FHEF C=CCN1CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587768227 LSROBNOMSYZEGI-LBPRGKRZSA-N 353.279 3.600 30 1 FHEF COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)[C@@H](O)CC(C)(C)O2 14557900 JMHUVLCRYBTWKZ-PPYMECGQSA-N 370.401 3.597 30 1 FHEF endogenous,in-man CO[C@@]1(CC=C(C)C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C=C1O 13436806 IHZLQUCOMYIVDG-OAQYLSRUSA-N 356.418 3.767 30 1 FHEF biogenic O=C1C(Nc2ccc3ccccc3c2)=CC2=NS(=O)(=O)c3cccc1c32 96908203 IMCWFSKRDDWSFB-UHFFFAOYSA-N 360.394 3.524 30 1 FHEF N#CC[C@]1([C@H]2CCOC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335656 KWTVKZIPLXISDK-ONTRVFCTSA-N 367.376 3.579 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cccnc2[nH]1 587890874 XYXNIXJSVMLMMK-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccoc2c1 587888873 RDOYVHZKAHURPN-UHFFFAOYSA-N 359.212 3.845 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c3c(c2c1)CCNC3=O 587907347 JMWZNDCLHCWHGS-UHFFFAOYSA-N 350.805 3.516 30 1 FHEF C=CCN1N=C(c2ccc(NC(=O)c3ccccc3)cc2)CSC1=O 721931 ICYNVKJTVHESNE-UHFFFAOYSA-N 351.431 3.998 30 3 FHEF CC(=O)O[C@@H]1C[C@H](C(C)C)[C@]2(O)CC=C(C)[C@@H]3CC(=O)C(C)=C3C[C@]12C 2356331345 ZIEWISAWQHWVLY-QXPVWKFPSA-N 360.494 3.977 30 1 FHEF CN(C)c1ccc(/C=C/C(=O)c2ccc(I)s2)o1 28826783 KYYJDCMZEMMYQP-HWKANZROSA-N 373.215 3.908 30 1 FHEF Cc1ccc(/C(=N/O)NCC[C@@H]2CCCN2C)c(Oc2cccc(F)c2)n1 72184524 QFMQIYYTISZAPM-INIZCTEOSA-N 372.444 3.531 30 1 FHEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)c(Cl)c2)n1 221148536 AUXMZYGQHZRSQE-BMIGLBTASA-N 361.808 3.773 30 1 FHEF CC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882601 HLTBVCWJJUEWCG-UHFFFAOYSA-N 360.240 3.906 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nccc(Br)c1C=O 587913347 QHMCYJAGUWPOCH-UHFFFAOYSA-N 350.599 3.718 30 1 FHEF C=C(C)[C@H](O)CCC(=C)[C@@H]1CC[C@](C)(O)[C@@H]2Oc3cc(C)cc(O)c3[C@@H]12 2356635276 VEMLNKJUTGWLOB-SPUIRMTNSA-N 358.478 3.980 30 1 FHEF C=C(C)CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(O)c3O2)ccc1O 15217097 YVBUWVMMORNHHZ-KRWDZBQOSA-N 356.374 3.724 30 1 FHEF biogenic Cc1c(N=NC2=C(O)CC(C)(C)CC2=O)c(=O)n(-c2ccccc2)n1C 253993286 VWJLJDYNLZFWQY-UHFFFAOYSA-N 354.410 3.727 30 1 FHEF Cc1sc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896409 MSBDOHYLFFAZGM-UHFFFAOYSA-N 366.269 3.886 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2nccnc12 587889441 WDCCRLYUTUJDSR-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]1(O)C(=O)C=C(C)[C@@H](O)[C@H]1O 13432904 OAJBJWHLTFTYAG-LZSPVNHTSA-N 362.510 3.778 30 1 FHEF Cc1cc2cc(C#Cc3ccc(C(=O)N4CCC[C@H](CO)C4)cc3)ccc2o1 169303344 GHGGDVATHIBFBL-FQEVSTJZSA-N 373.452 3.986 30 1 FHEF COc1cc(CCC(=O)/C=C/C=C/c2cc(O)c(O)c(OC)c2)ccc1O 203454492 ZBQRSHSLXYLCKZ-GGWOSOGESA-N 370.401 3.592 30 1 FHEF COc1cc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc(OC)c1OC 103275846 YWNQTDQVRGRTMT-RUDMXATFSA-N 364.401 3.794 30 1 FHEF CCO/N=C(\CCN1CCN(c2cccc(OC)c2)CC1)c1ccccc1 36475958 QXVPJBFZQYNEQD-GHVJWSGMSA-N 367.493 3.648 30 1 FHEF COc1ccc(CN/C(=N\O)c2ccc(Oc3cccc(F)c3)nc2)cc1 72142349 PUUZQIDDGPPSEE-UHFFFAOYSA-N 367.380 3.947 30 1 FHEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)C[C@H](OC(C)=O)/C=C(/C)C[C@H](O)[C@H]12 238789533 JKQFUJQGYGIBAN-SQXINBJGSA-N 374.477 3.790 30 1 FHEF c1ccc(CSc2ncccc2-c2nnc(SC[C@H]3CO3)o2)cc1 95587308 LVSJPZNDUHGBJB-CYBMUJFWSA-N 357.460 3.915 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)C(Cl)=C2)N1 587702110 CYLXSHFPBLDQHP-VXJOIVPMSA-N 356.622 3.579 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cnc(C(=O)O)c2)cc1 587906844 VJQCRDUOEVKOBT-UHFFFAOYSA-N 352.777 3.632 30 1 FHEF C=C(C)OC(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F 3982757 INIAKNXEOWANQC-QGZVFWFLSA-N 364.323 3.830 30 1 FHEF CCCCCCC1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NCCC#N 4214547 KGQYRDFSLAFYDF-RTBURBONSA-N 357.454 3.739 30 1 FHEF C[C@@H]1CCCN1CCN1CCc2c(cccc2-c2ccc(C#N)cc2)C1=O 59113821 GEKDFQFAAHBUSW-QGZVFWFLSA-N 359.473 3.708 30 1 FHEF C=C1CC[C@H](O)C(C)(C)[C@@H]1CCC1=C[C@@H](c2cc(O)ccc2O)OC1=O 2356819478 FCBRYGVFLPXTSC-NEWSRXKRSA-N 358.434 3.756 30 1 FHEF CO[C@@H]1C[C@@H](C(=O)Nc2ccccc2)N(c2ccc(C#N)c3ccccc23)C1 45322459 KKMGCNIRKDDDQJ-GCJKJVERSA-N 371.440 3.944 30 1 FHEF C=C(C#Cc1cc(C(=O)O)ccc1O)CC/C=C(\C)CC[C@H](O)C(C)(C)O 1911580057 BCODWWPXQBHVJV-QDGSLSSCSA-N 372.461 3.637 30 1 FHEF C=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C/[C@@H](OC(C)=O)C1)[C@H]3O)C2(C)C 101413319 DRTGEVIELDJQLH-ASBCJFQQSA-N 358.478 3.897 30 1 FHEF CCC[C@H](C)Nc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1 113409472 SNQHXUXSDXWQKG-DLBZAZTESA-N 364.493 3.544 30 1 FHEF C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(C)CCCC(C)(C)[C@H]1[C@@H](O)C3 2356592843 MHLLQZNUUWWGSR-FHCHQUSXSA-N 360.494 3.667 30 1 FHEF CC/C=C/C(=O)S[C@H](COCCCCCC)CO[P@](=O)(O)OC 27411900 RDRORTLBEYBBJL-DNGMOHDESA-N 368.432 3.941 30 1 FHEF CC(=N/N=C(C)/C(C)=N/N=C/c1ccccn1)/C(C)=N/N=C/c1ccccn1 195463653 WMDWVILUYYTFPS-FJKABEQKSA-N 374.452 3.603 30 1 FHEF C=C1CC[C@H]([C@H](C)C[C@H](C=C(C)C)OC(C)=O)[C@H](O)[C@H]2[C@@H]1C=C[C@]2(C)O 238737944 BXSRYJDBFLTMMB-MBBFQREYSA-N 362.510 3.791 30 1 FHEF COc1ccc(COc2ccccc2/C=N/O[C@@H]2CN3CCC2CC3)cc1 95592841 SSTBOBIKSBAGBU-ZZAWEDPDSA-N 366.461 3.719 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](N)CO)c(C(F)(F)F)c1 587913704 DADRSUHNYNPERH-INIZCTEOSA-N 369.770 3.759 30 1 FHEF Cc1cc(C)nc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587877113 VCSJSEFOOBAOMG-UHFFFAOYSA-N 361.272 3.910 30 1 FHEF C=C1CCN(c2ccc(C(=O)NCc3ccccc3)cc2[N+](=O)[O-])CC1 15937321 DGHQHARXDVEUOJ-UHFFFAOYSA-N 351.406 3.681 30 3 FHEF C=C1[C@H]2CCC(=O)[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC=C(C2)[C@@H]1O 2356432670 IPUDZZWUQYMIAT-UEZRVHFLSA-N 360.494 3.977 30 1 FHEF CCCCC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 82207835 WSSQXKWKYRUWBU-KRWDZBQOSA-N 372.417 3.862 30 1 FHEF biogenic CCOC(=O)c1[nH]c2c(c1C#Cc1cc(Cl)ccc1OC)CCCC2=O 587911170 LYALRWSLHXSLIH-UHFFFAOYSA-N 371.820 3.772 30 1 FHEF N#Cc1cc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c2cc1C#N 587075708 HJGPJYBRBUCLBA-UHFFFAOYSA-N 374.791 3.795 30 1 FHEF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)C=Cc1ccccc12 587605490 ZXLNZBYYWBOUEF-OFNKIYASSA-N 370.360 3.845 30 1 FHEF N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@@H]4CCC[C@@H]4O)ccc3c2)cc1 584629876 RVOJBZUJGBPLTA-CTNGQTDRSA-N 373.412 3.542 30 1 FHEF C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C 73141278 NMJFJYQWWYVJDH-ZYAYQGAHSA-N 361.417 3.904 30 1 FHEF COc1ccc(C(=O)/C=C/N2CCC(c3ccc(O)cc3)CC2)c(O)c1 45392352 GLQUMGPPRFXYKE-JLHYYAGUSA-N 353.418 3.682 30 1 FHEF CCn1ccc2cc(/C(=N\NC)c3ccc(OC)c(OC)c3OC)ccc21 45316818 HHBGPCWYOAHULX-FCDQGJHFSA-N 367.449 3.659 30 1 FHEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc([N+](=O)[O-])c1 587904726 VNANDKKIBXHTJO-UHFFFAOYSA-N 359.765 3.833 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C2CCOCC2)N1 587732064 KKWDAQDWOWKOLJ-GTNSWQLSSA-N 367.262 3.658 30 1 FHEF N#Cc1cncc(-c2ccc([C@@H]3NCCc4c(C(=O)O)cccc43)cc2)c1 963123961 PBGASNHNXYEPDT-NRFANRHFSA-N 355.397 3.554 30 1 FHEF C[C@H]1CCCN1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O 59114030 TXFFWCPTQAOPNJ-KRWDZBQOSA-N 359.473 3.708 30 1 FHEF CC(=O)NC(=O)[C@H]1C=C2c3ccccc3C=C[C@H]2O/C1=N\c1ccc(C)cc1 100307485 BFZOVRZYWQOZQL-ZNTUXAMZSA-N 372.424 3.813 30 1 FHEF C#CCCCO[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587602464 XWWYRYIYWGSNAW-WOIUINJBSA-N 364.397 3.685 30 1 FHEF CCOC(=O)/C=C/c1cc(C#Cc2cc(Cl)ccc2OC)cnc1OC 587908818 CZHVYGRCABEDNR-JXMROGBWSA-N 371.820 3.728 30 1 FHEF CCOC(=O)/C(=C\Nc1ccc(OCC)cc1)C(=O)c1ccc(F)cc1 29043697 JOFQUBWRRYMEJJ-AQTBWJFISA-N 357.381 3.966 30 1 FHEF C[C@@H](O)CCC[C@@H](O)C=CC1=C(CCCCCCC(=O)O)C(=O)CC1 2356752109 DWVUWBBXUQKSAO-NVXWUHKLSA-N 352.471 3.539 30 1 FHEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)C(=O)O[C@H](C(=O)O)[C@]32C)O1 39008275 AXISNOZIHFPVOE-KPYLCJNJSA-N 350.455 3.569 30 1 FHEF CCOc1ccccc1-c1nc(CN(CCC#N)C[C@@H]2CCCO2)co1 72185700 IQWHNUFIOAIUCW-KRWDZBQOSA-N 355.438 3.635 30 1 FHEF CC1=NCCN1/C(=N\O)c1cccnc1Oc1cccc(C(F)(F)F)c1 72186069 LIFPPHBNLFJOBF-HAHDFKILSA-N 364.327 3.763 30 1 FHEF CC(C)=CC[C@@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@@](O)(CC=C(C)C)C1=O 100017265 IEHWDPKFDXJDJL-QVKFZJNVSA-N 362.466 3.625 30 1 FHEF biogenic,in-vitro CC1CCC(=N/N=C2\SCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)CC1 653796449 XZBBDSVCZPFGGJ-ZZHGASJVSA-N 360.439 3.592 30 1 FHEF COc1cc(Br)nc(C#Cc2cc(Cl)ccc2OC)c1 587910615 KHEVWUZWNQHUPQ-UHFFFAOYSA-N 352.615 3.915 30 1 FHEF COc1cccc(CN2C=CC(=O)[C@@H](Cc3ccc(Cl)cc3)C2=O)c1 957605630 PMTBADPLNHTXAH-GOSISDBHSA-N 355.821 3.633 30 1 FHEF CSc1c(C#N)c(N)nc2c(/N=N\c3ccc(Cl)cc3)c(N)nn12 17860284 UFUFIRWPMJJMFM-MRCUWXFGSA-N 358.818 3.556 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C=C1O[C@H](Cc1ccc3c(c1)OCO3)[C@@H]2C 2356423988 NCVHFCDNGBVWBR-KPFBPEDLSA-N 354.402 3.552 30 1 FHEF COc1cc(C(=O)/C=C\Nc2cc(O)ccc2Cl)cc(OC)c1OC 84741998 ROAFCRKKWYRRRC-SREVYHEPSA-N 363.797 3.880 30 1 FHEF C=C(CC[C@]1(C)C2=CCC[C@](C)(C(=O)OC)[C@@H]2CC[C@H]1C)[C@H](O)CO 238762885 UZPVUKUMXAAABV-WLJLVMMNSA-N 350.499 3.628 30 1 FHEF CC[C@H](C)C(=O)C1=C(O)[C@@](O)(CC=C(C)C)C(=O)[C@H](CC=C(C)C)C1=O 100017350 DRRRARWGCRPATB-PDSXEYIOSA-N 362.466 3.625 30 1 FHEF biogenic,in-vitro COc1cc(C#N)ccc1[C@]1(C)NCCc2cnc3c(OC)cccc3c21 963060722 WFOAUFXOSDPQRP-QFIPXVFZSA-N 359.429 3.533 30 1 FHEF C[C@@H]1CC[C@@H](C(C)(C)S)[C@@]2(C1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962902848 SXFGAGIRANWACG-XJSCNUFRSA-N 351.487 3.765 30 1 FHEF Cc1ccc([C@H]2C(=O)N([C@H]3CC[C@H](N)CC3)[C@H]2c2ccc(C#N)cc2)cc1 1772644473 TTXJPBZNVLUHPV-YSFYHYPLSA-N 359.473 3.804 30 1 FHEF O=C1N[C@H](c2cncc(C#C[C@H]3C[C@@H](F)C3)c2)[C@@H](c2cccc(F)c2)O1 1772581457 GJORSIHVHUUNFX-YJQAKTFBSA-N 354.356 3.843 30 1 FHEF CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(=O)[C@@H](O)C/C=C\CCC(=O)O 169622238 LUPPRXHPUZNWES-BZRROHBCSA-N 374.477 3.670 30 1 FHEF in-vitro C=CCc1cc(OC)c2c(c1)[C@@H](O)C[C@H](c1ccc(OC)c(OC)c1)O2 1627652 GJEVPMOJBYGEEQ-FUHWJXTLSA-N 356.418 3.998 30 1 FHEF CC1(C)CC=C(c2cc(C(=O)O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 103285576 MQEMXHCRAIJXMN-UHFFFAOYSA-N 364.405 3.825 30 1 FHEF CC=CC[C@@H](C)C[C@H](C)C(O)=C1C(=O)NC(=Cc2ccc(O)cc2)C1=O 2356720055 OXQLEPRTPVNYJU-KGLIPLIRSA-N 355.434 3.873 30 1 FHEF C=C1[C@H](OC(C)=O)[C@H](O)C[C@@]2(C)[C@@H]1CCC(=C)[C@H]2CC(=O)c1ccoc1 2356733498 ANFKYIPIGTUHKD-LPOYBJAFSA-N 358.434 3.694 30 1 FHEF CCCCC1=C(C)C(=O)[C@@](C)(Cn2cc(CCO)c3ccccc32)C1=O 34553947 BVJSKHIQEBTANB-JOCHJYFZSA-N 353.462 3.841 30 1 FHEF C/C(=N\NC(=S)Nc1ccncc1C)c1ccc(Br)cc1 49073143 UPHCSKICQPJUJM-YBFXNURJSA-N 363.284 3.863 30 1 FHEF C=C1OC=C(c2c(OC)cc3oc(-c4ccccc4)cc(=O)c3c2O)C1=O 95486326 MBHKUSDWWLNSNP-UHFFFAOYSA-N 362.337 3.628 30 1 FHEF biogenic,in-vitro COc1cc2oc(C(C)(C)O)cc2c(O)c1C(=O)/C=C/c1ccc(O)cc1 95099540 SKPKCFKAJRFIKT-RMKNXTFCSA-N 368.385 3.976 30 1 FHEF biogenic,in-vitro CS(=O)(=O)c1ccc2[nH]c(-c3ccc(OC(F)F)cc3)c(C#N)c2c1 587649914 MWUJMKUIEVEEJS-UHFFFAOYSA-N 362.357 3.711 30 1 FHEF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C#N)n1C 587580133 XAZVMGDBQDHBPH-NQIIRXRSSA-N 360.369 3.614 30 1 FHEF C[C@@](O)(C(=O)Nc1ccc(C#N)c(Sc2ccccc2)c1)C(F)(F)F 13760140 HSWBBZLWIGINOW-MRXNPFEDSA-N 366.364 3.961 30 1 FHEF C=C(C)C/C=C/[C@@H]1O[C@](C)(CC(=C)[C@H](C)C[C@H](O)C[C@H](O)CO)C[C@@H]1C 3928518 SYQIFDIGMSUBBN-FSAARNRSSA-N 366.542 3.769 30 1 FHEF C=CCNC(=O)[C@@H](C(C)C)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 28953024 OVCGPCGNVPDGHY-YLJYHZDGSA-N 365.477 3.612 30 1 FHEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1C(=CO)C(=O)OC 2356480405 BFGJGYVLTYYXEO-VVFCZOMOSA-N 352.434 3.504 30 1 FHEF C[C@@H](CCC[C@@H](C)C(=O)O)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)CC[C@H]3O 2356790763 FYUWZRMRONFOPG-CALBFWAUSA-N 362.466 3.617 30 1 FHEF O=CCCC[C@@]1(C2CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603459 OTJSWDUIKCYRHC-RXVVDRJESA-N 352.386 3.872 30 1 FHEF N#Cc1cc(F)ccc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2[nH]1 587157999 SPRISASCVRCUFF-UHFFFAOYSA-N 369.299 3.534 30 1 FHEF O=C1c2ccccc2[C@H](/C(O)=N/C[C@H]2CCCO2)N1Cc1cccs1 4262942 HBSRLDMOEWNXFD-CXAGYDPISA-N 356.447 3.581 30 1 FHEF CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1 28571641 NTEUDQFHQWGEBH-UHFFFAOYSA-N 373.391 3.696 30 1 FHEF N#C[C@@H](c1ccnc(NCc2ccccn2)n1)c1nc2ccccc2s1 34281777 IMHIPCYKLJYSGZ-AWEZNQCLSA-N 358.430 3.749 30 1 FHEF Cc1[nH]nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886934 WCFJJJOMXFLQGL-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF COc1ccc(C)cc1NCCCc1nc2cc(Cl)nc(C#N)c2[nH]1 587229584 ZEHJMTSONSAAAE-UHFFFAOYSA-N 355.829 3.845 30 1 FHEF COc1ccc(N2C[C@H](C(=O)c3coc4cc(C#N)ccc34)CC2=O)cc1 587279077 ZDIRJGDLTKZCOO-CQSZACIVSA-N 360.369 3.549 30 1 FHEF CC1=CC=CN2C(=O)C(=C/Nc3ccccc3)/C(=N\Cc3ccco3)N=C12 104008147 UQVOPNNPKIKPNP-KNSPCLRWSA-N 358.401 3.888 30 3 FHEF C/C1=C\[C@@H](O)C(C)(C)CCC[C@@]2(C)O[C@@H]2C[C@@H]1OC(=O)c1ccc(O)cc1 100089458 CQJZWOPZKMRYLL-MQJOUOQNSA-N 374.477 3.983 30 1 FHEF C=CC[C@]1([C@H](C)Cc2ccc3c(c2)OCO3)C=C(OC)C(OC)=CC1=O 13311443 HPQGCXZCNINQHZ-SPLOXXLWSA-N 356.418 3.800 30 1 FHEF biogenic CCC/C(Cl)=N/OC(NC(=O)OCC)(C(F)(F)F)C(F)(F)F 73371315 NFLHNXDXYISLOD-SWNXQHNESA-N 358.666 3.922 30 1 FHEF C/C=C/C1=CC2=C[C@H]3[C@@H](C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 238734818 GFSMXLMQRWMHON-XIGQBBENSA-N 356.418 3.567 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]2CC[C@H]3C[C@@]12[C@@H]1O[C@]31C 238742504 YSPZBZPFWJQSQN-HZMZQZHHSA-N 362.510 3.701 30 1 FHEF NS(=O)(=O)c1ccc(/N=C/c2ccc(-c3ccccc3)cc2)c(F)c1 299833645 HYXTYLFQZVBGCI-LPYMAVHISA-N 354.406 3.891 30 1 FHEF C#CCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587439755 CRUWWSXDBGRUFO-OPAMFIHVSA-N 364.397 3.595 30 1 FHEF C=CC[C@@](C)(N)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587257768 LTZMQBQUKUJNPD-GFCCVEGCSA-N 364.165 3.974 30 1 FHEF CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(O)cc2)[C@@H](C#N)C(=N)O3)cc1 169690963 AJJRIXMEBMOOSV-SJORKVTESA-N 374.400 3.822 30 1 FHEF COc1cccc2c1CCC(=O)/C2=C/c1ccc(OC)c(OC)c1OC 103071214 DJFNTOJFRPMQGU-FOWTUZBSSA-N 354.402 3.777 30 1 FHEF CCC=CCC(=O)C=CC=CC=CC=C[C@H](O)[C@H](O)CC=CCCC(=O)O 2356343768 UKRCOMRGFCFHQM-LEWJYISDSA-N 374.477 3.670 30 1 FHEF O=C1C(Br)=CC(Br)=C/C1=C\NCc1ccccc1 104024513 AEGKLKGQRCCCQB-PKNBQFBNSA-N 369.056 3.800 30 3 FHEF C/C(=N/NC(=S)N1CCC(Cc2ccccc2)CC1)c1ccccn1 135935358 LXGXAZAFVXDVPI-JWGURIENSA-N 352.507 3.635 30 1 FHEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O 85589864 WAQBISPOEAOCOG-XEZGLNCPSA-N 368.495 3.706 30 1 FHEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(Cl)n1 587897764 SPULGRORTFTKLZ-UHFFFAOYSA-N 359.665 3.814 30 1 FHEF N#Cc1ccc(NC(=O)Nc2cccc(-c3nccc(N4CCC4)n3)c2)cc1 1772620121 CUUXYWXCSDAYMI-UHFFFAOYSA-N 370.416 3.869 30 1 FHEF COc1ccc(F)c(-c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)c1 200841865 PBDOUAUMMJRLRP-UHFFFAOYSA-N 352.321 3.567 30 1 FHEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1C=C(C)CC[C@H]1[C@H](C=C(C)C2=O)C1(C)C 2356459674 VOSTXBQUXUOFQQ-AZMNPEELSA-N 360.494 3.833 30 1 FHEF C=CCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1 103196978 QXXUMGXJBXOWIR-UHFFFAOYSA-N 372.397 3.764 30 1 FHEF CC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)[C@@H](OC(=O)c2ccc(O)cc2)C1 2356732040 TUSFMTSATFETGD-RHFRXIPYSA-N 374.477 3.838 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 139484573 JMOVVUIUYILSOJ-HZOWKKAVSA-N 370.537 3.546 30 1 FHEF C=CCOc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(O)c1 73199187 GGFZPVUMYNJORJ-RMKNXTFCSA-N 370.401 3.879 30 1 FHEF Cc1ccc(S(=O)(=O)/N=C(/Cc2ccccn2)N(C(C)C)C(C)C)cc1 45355576 REWCQABGVGAPEW-XDOYNYLZSA-N 373.522 3.839 30 1 FHEF CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(O)cc21 96907002 BQCJFZJJUNTYCK-UHFFFAOYSA-N 369.446 3.667 30 1 FHEF CCOC(=O)c1c(N)sc(/N=C/c2ccc(F)cc2)c1C(=O)OCC 299831214 IEQYKNSIZQXNNF-AWQFTUOYSA-N 364.398 3.573 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc([C@H]2CCCN(C(C)=O)C2)n1 587910852 VWKYZYCDOWKDIZ-KRWDZBQOSA-N 368.864 3.869 30 1 FHEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c2c1OCC=C2 587910420 ZUKIINFSBCQJKR-UHFFFAOYSA-N 354.789 3.941 30 1 FHEF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(C#N)c2[nH]1 587112539 KZJGXDVNTSXREL-SFHVURJKSA-N 372.350 3.853 30 1 FHEF ON/C(=N\c1ccccc1)NCCC1CCN(Cc2ccccc2)CC1 13734831 NIYYUQBWWHVFAZ-UHFFFAOYSA-N 352.482 3.545 30 1 FHEF CN1C(=O)/C(=C/c2ccc(O)c(O)c2)S/C1=N/c1ccc(Cl)cc1 102997154 BUXFIJWCSGSXKB-LYXOMWPRSA-N 360.822 3.985 30 1 FHEF CC(C)CNC[C@@H](O)COc1cccc(/C=C/C(=O)c2ccccc2)c1 28890961 ZSMPZCVBXVYSEU-YVNCXZRQSA-N 353.462 3.568 30 1 FHEF CC(=O)OC[C@]1(O)C[C@@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 85957230 FCHGRGOUMXZTFS-YSNDBMGOSA-N 362.510 3.892 30 1 FHEF in-man COc1ccc(Cl)cc1C#Cc1cc(Br)c2ncnn2c1 587912677 VFJYINSCVNDSJC-UHFFFAOYSA-N 362.614 3.554 30 1 FHEF C=CCn1nc(C)c([C@@H]2c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1C 962627069 GNCOYLZEMRKAMU-ZUOKHONESA-N 355.482 3.669 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC[C@@H](C)F)cc2)cc1 169706334 LPJZEUVEFWWCNL-IAGOWNOFSA-N 353.437 3.890 30 1 FHEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1C=C(C)CC[C@@H]1[C@H](C=C(C)C2=O)C1(C)C 2356459673 VOSTXBQUXUOFQQ-ATPXLSSOSA-N 360.494 3.833 30 1 FHEF CC(=O)OC[C@]1(O)C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@H]2CC[C@H]1C3 100774794 FCHGRGOUMXZTFS-PUONGMCYSA-N 362.510 3.892 30 1 FHEF endogenous,in-man CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3cocn3)cc2)cc1 113410910 PKFSKWWREHXNGV-QGZVFWFLSA-N 374.440 3.834 30 1 FHEF CC[C@@H](C)N1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72119887 YAUSWZXCFMCMDS-IAQYHMDHSA-N 354.372 3.991 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cn(Cc2ccc(C)cc2)[nH]c1=N 587909305 ONBHKUXWDJOKMD-UHFFFAOYSA-N 351.837 3.714 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(Br)o1)O2 587373102 PTQJLNGHGZPJON-MRXNPFEDSA-N 361.195 3.707 30 1 FHEF CO[C@H]1Cc2sc(C#N)cc2C2(CCN(Cc3ccccc3)CC2)O1 53243102 KTFYMWPZLZTPOV-LJQANCHMSA-N 354.475 3.656 30 1 FHEF CC(=O)Oc1cc2c(c(C)c1OC(C)=O)CCC1=C(C)C(=O)CC[C@@]12C 27190093 DGCZUALVPRHOGH-NRFANRHFSA-N 356.418 3.729 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O 2356732053 VDYLVWGBLQNNAW-FJEWGBTGSA-N 361.482 3.767 30 1 FHEF CC1=CC(=O)C[C@]2(CO)CC[C@H](O)[C@H](OCCCCCC(C)C)[C@]12C 2356804967 VBZJHEHGOKTDIZ-TUFLPTIASA-N 352.515 3.647 30 1 FHEF CO[C@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccc(Cl)cc1 40862668 YHLIPTRXSRKSEF-FPJJECCMSA-N 371.824 3.913 30 1 FHEF CCOc1ccc2[nH]c(C)cc(=NN=Cc3cccc([N+](=O)[O-])c3)c2c1 299817959 ADDHDABIWVHORB-UHFFFAOYSA-N 350.378 3.718 30 1 FHEF Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3CC[C@@H](C3)[C@H]2c2ccccc2)cc1 299814495 KMLJCDIFQNRJOC-JEFPLUAKSA-N 354.475 3.843 30 1 FHEF Nc1cc(F)c(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587893509 VQMSUPVNUOPFQT-UHFFFAOYSA-N 369.198 3.564 30 1 FHEF Cc1nn(Cc2ccccc2-c2nc3ccc(C#N)cc3[nH]2)c(C)c1[N+](=O)[O-] 587267557 MZRCHUGWHDCARO-UHFFFAOYSA-N 372.388 3.871 30 1 FHEF N#CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883837 AKLSQTXSFYHLDX-UHFFFAOYSA-N 357.240 3.770 30 1 FHEF CN(C)/C=C1/C(=O)CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586988594 NMUYDISEXIAMDQ-PTNGSMBKSA-N 370.408 3.570 30 1 FHEF COc1ccc2[nH]cc(CCN3C=CC(=O)[C@H](Cc4ccccc4)C3=O)c2c1 957743251 MYVQXHZJZHYULR-FQEVSTJZSA-N 374.440 3.503 30 1 FHEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](O)C2=CO1 2356481007 ZFOBGKZKFOAYTR-JVMOKEISSA-N 350.842 3.521 30 1 FHEF COc1cccc([C@H](O)C#CCOCc2ccc(SC)cc2)c1OC 82154928 FTJUSUKKUUMZNX-GOSISDBHSA-N 358.459 3.679 30 1 FHEF Cc1cccc([C@H]2CC[C@]3(C)[C@@H](/C=N/OCCN(C)C)CC[C@]3(O)C2)c1 13471879 ZXSVGTUJPPVSNC-KMLAZHNTSA-N 358.526 3.974 30 1 FHEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)NC[C@@H]2CCCO2)cc1 72181978 YVRMWKXLFJALKU-KRWDZBQOSA-N 355.438 3.902 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(N)c(O)cc1Br 587900420 LWYBVULLONCJGQ-UHFFFAOYSA-N 352.615 3.799 30 1 FHEF COc1cc2c(cc1OC)[C@@]1(C=COc3cc(C#N)ccc31)N(C)[C@H](C)C2 962620283 FQUDVKHPXWRXLK-PEBXRYMYSA-N 362.429 3.602 30 1 FHEF Fc1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)cc1 169311983 HISOARLHCDGLBH-ZVBGSRNCSA-N 364.409 3.976 30 1 FHEF CCOc1cc2c(cc1O)/C(=N/OC)C[C@@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]21 169329671 UEBKXOVVEDPLRF-WDBNLTKGSA-N 359.466 3.816 30 1 FHEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2-c2cccs2)C1 1857600902 LJAHUPIIKVVRES-UOEVCUDDSA-N 358.463 3.562 30 1 FHEF O=C(O)c1ccc(Cn2c(C(=O)O)c(CCS)c3ccccc32)cc1 3816717 DHGLLNLERWLFEA-UHFFFAOYSA-N 355.415 3.558 30 1 FHEF CCCOc1cc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)ccn1 113412640 KHEJOCWEDCZRJB-KRWDZBQOSA-N 362.473 3.727 30 1 FHEF C=C[C@]1(C)CC[C@H]([C@]23O[C@@H]2C[C@H](C(C)(C)O)O[C@H]3OC)C[C@H]1C(=C)C 2356854201 RMRUMCRZAFKNNQ-OFRBEMTDSA-N 350.499 3.841 30 1 FHEF O=C(CCCC[C@@H](S)CCS)Nc1ccc(Br)cn1 49088280 HIHAGTWCOXFYRV-LLVKDONJSA-N 363.346 3.961 30 1 FHEF N#Cc1cccnc1NCc1cccc(-c2nc3cnc(Cl)[nH]c-3n2)c1 587230008 DMRSGLUPMRMIOY-UHFFFAOYSA-N 361.796 3.504 30 1 FHEF N#Cc1cc2nc([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2cc1C#N 587167740 QZHQVPNGCMTOFP-SFHVURJKSA-N 374.379 3.814 30 1 FHEF Cc1cc(NC(=O)[C@H](C#N)C(=O)C2CC2)ccc1C(F)(F)C(F)(F)F 13760301 YBFIOYANCKDTED-LLVKDONJSA-N 360.282 3.707 30 1 FHEF COc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)[C@@H]1C/C2=N/O 1857541891 MZXWRHMWEWSWKY-CZFFKGATSA-N 351.450 3.783 30 1 FHEF CC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)c1cccc2ccccc12 1857606959 JEDCSGZBPOSXHQ-VAWYXSNFSA-N 369.417 3.647 30 1 FHEF CCON/C(C)=C1/C(=O)C(C)=C(c2ccccc2)N(c2ccccc2)C1=O 103999930 CJBXZSDUAFCRRO-MNDPQUGUSA-N 362.429 3.849 30 3 FHEF C[C@@H](c1c[nH]c2ncccc12)c1nnc2ccc(-c3ccc(C#N)cc3)nn12 43176961 ZZPRSODDIBGQOO-ZDUSSCGKSA-N 365.400 3.691 30 1 FHEF CC[C@H](C)NC(=O)c1cnc(N[C@@H](C)CC)nc1-c1ccc(C#N)cc1 82158844 GHODMJAOZYBSIO-KBPBESRZSA-N 351.454 3.754 30 1 FHEF C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)Nc3ccccc3F)[C@H]2C#N)cc1 95897496 DPXYJIBUMVAIIV-AZSIAYAGSA-N 365.408 3.743 30 1 FHEF CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](O)CO 238777739 JQIUXUDRBWTUPQ-GDXXYQEHSA-N 368.514 3.875 30 1 FHEF O=C(NO)c1ccc(CN2Cc3ccccc3C2=O)cc1-c1ccccc1 2382216652 ZLQGJCXVOFYHBM-UHFFFAOYSA-N 358.397 3.629 30 1 FHEF COc1ccc(/C=C\Cc2nc3cc(Cl)nc(C#N)c3[nH]2)c(OC)c1 587930144 QGSVQUOCYFQDRC-ARJAWSKDSA-N 354.797 3.756 30 1 FHEF N#C[C@@H]1c2ccccc2C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587570558 JKUYKSRLOPIUQJ-DHJUGAMNSA-N 369.376 3.956 30 1 FHEF Cc1cnc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n12 587890864 FINNUXOANWZBDT-UHFFFAOYSA-N 372.255 3.660 30 1 FHEF C=C1C=CC[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@@H](O)[C@H]2O 2356637958 MFQMDGWMCMFFMH-NUDOUCEQSA-N 360.494 3.545 30 1 FHEF CO[C@@H]1Cc2sc(/C=N/O)cc2C2(CCN(Cc3ccccc3)CC2)O1 84723201 FMTCCIRAFKBDLT-IOVUBPJKSA-N 372.490 3.593 30 1 FHEF C=C(C)C(=O)n1ccc2ccc(-c3ncnc4[nH]cc(C(=O)OCC)c34)cc21 261155225 PSWPQHQAQHLMNG-UHFFFAOYSA-N 374.400 3.973 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C)c2[nH]c(C(=O)O)cc(=O)c12 587911630 YCCWBKRYRIDWKT-UHFFFAOYSA-N 367.788 3.597 30 1 FHEF CCOC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c([N+](=O)[O-])c1 587901279 YGQLXSLUVNFVCH-UHFFFAOYSA-N 359.765 3.833 30 1 FHEF O=C(O)CCCCO/N=C(\c1ccnnc1)c1cccc(C(F)(F)F)c1 13759488 KVCMNPAKNPBUOU-KQWNVCNZSA-N 367.327 3.519 30 1 FHEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(F)cc3O2)cc1 1857650187 DTDLOGHOLVONRE-YJBOKZPZSA-N 370.376 3.626 30 1 FHEF Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccc5C#N)[nH]c4c3)nc12 1857746949 AUTFNKPOAASAPR-UHFFFAOYSA-N 365.400 3.823 30 1 FHEF N#CCc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1)N2 103175688 NGGLROKKLUGLPX-INIZCTEOSA-N 352.825 3.875 30 1 FHEF CCCCCCCCCCCCS(=O)(=O)NC[C@H](O)c1cccnc1 95580461 ZDVRLDPRYNGFJY-IBGZPJMESA-N 370.559 3.955 30 1 FHEF Cc1cc2[nH]cnc2cc1C(=O)N1CCC[C@@H]2c3cc(C#N)ccc3C[C@@H]21 141676415 BHZWMARTZWSRNI-IERDGZPVSA-N 356.429 3.688 30 1 FHEF O=C(/C=C/c1ccc(CNCC23C[C@H]4C[C@@H](CC(F)(C4)C2)C3)cc1)NO 103130128 RIYUABXLWQKEAD-GKYKJDTNSA-N 358.457 3.603 30 1 FHEF Cc1nc2c([nH]1)C(O)=C(Cl)/C(=N\c1cccc(Br)c1)C2=O 27109295 YUXISVWXCUPUOV-VXLYETTFSA-N 366.602 3.915 30 1 FHEF Cn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O 28572080 KVQKVRWATUWLAO-UHFFFAOYSA-N 362.339 3.517 30 1 FHEF CC=CC[C@H](C)C[C@H](C)C(O)=C1C(=O)NC(=Cc2ccc(O)cc2)C1=O 2356720054 OXQLEPRTPVNYJU-KBPBESRZSA-N 355.434 3.873 30 1 FHEF CN(N=Cc1cccc2cccnc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 263591202 MFRQPZWPZFPOGU-UHFFFAOYSA-N 351.322 3.522 30 3 FHEF CC#CCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21 299871765 ZEVICYVIEIVSKT-UHFFFAOYSA-N 364.261 3.890 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)([C@H]2CCCOC2)N1 587735015 UKELCPJNAYFTJD-ZUCKAHLUSA-N 367.262 3.658 30 1 FHEF Cc1ccc(C(=O)/N=C(\N)N2CCCc3ccc(C(F)(F)F)cc32)cc1 26940498 XJTOLIYGPQFIEG-UHFFFAOYSA-N 361.367 3.922 30 1 FHEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@@]1(C)O[C@H]31 2356645085 FLTYXZKPGBRODZ-VKGRLEKYSA-N 362.510 3.701 30 1 FHEF C[C@@H]1Oc2ccccc2/C(=N\OCc2ccc(F)cc2)[C@H]1n1ccnc1 211507780 CAINVOZRSZNEJY-MAROEOQCSA-N 351.381 3.965 30 1 FHEF CCCC#CC#C/C=C/C(=O)OC/C=C\c1cc(OC)c(OC)c(OC)c1 224899450 HVLQFFFGJMWZML-OGHGCCBLSA-N 368.429 3.632 30 1 FHEF N#Cc1cc(Br)c2[nH]c(-c3ccccc3/C=C\C(=O)O)nc2c1 586882175 LHKKCINEYPRYGY-WAYWQWQTSA-N 368.190 3.962 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccccc1C(CC(=O)O)CC(=O)O 587901553 IILMZXIFYACOKD-UHFFFAOYSA-N 372.804 3.781 30 1 FHEF Cc1cc(N)cc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878343 YOTLWMPFMWTCMV-UHFFFAOYSA-N 361.272 3.903 30 1 FHEF N#CCCC[C@]1(c2cccnc2Cl)c2ccsc2CCN1C(N)=O 962698436 HOIVIPUQPFHIDN-QGZVFWFLSA-N 360.870 3.671 30 1 FHEF O=C1c2ccccc2[C@@H](/C(O)=N/C[C@H]2CCCO2)N1Cc1cccs1 4262943 HBSRLDMOEWNXFD-DYVFJYSZSA-N 356.447 3.581 30 1 FHEF Cc1ccc(C(=O)Nc2cccc(C#Cc3ccc4nccn4n3)c2)cc1 1772649646 LUZBIIZLROKNIT-UHFFFAOYSA-N 352.397 3.690 30 1 FHEF CCCCCCCCCC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C 169351224 OPRZSKAJNDQYTR-WJFTUGDTSA-N 353.503 3.837 30 1 FHEF CN(C)c1ccc(C#Cc2ccc(OCCOCCOCC[18F])cc2)cc1 101084198 ZMYUQRAOSKIKIT-VNRZBHCFSA-N 370.455 3.534 30 1 FHEF N#Cc1cc2c(cc1Nc1ccccc1)[n+]([O-])c1ccc(Cl)cc1[n+]2[O-] 100900645 YYNZWQJQBCXMOS-UHFFFAOYSA-N 362.776 3.528 30 1 FHEF C[C@]12C=CC(=O)C=C1[C@@H]1C[C@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 118933010 KOFNPSQJLODDNK-YYJWRCNRSA-N 362.469 3.858 30 1 FHEF O=C(C#CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1 27743020 NZKFKFDOEVJMJZ-UHFFFAOYSA-N 353.849 3.510 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H]1O[C@]12c1c[nH]cn1 118921149 IACSZJJBLWVDHX-LEPVRUAQSA-N 354.494 3.937 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(C)=O)C=C(C)CC[C@@H]12 2356760131 ZABQXTXMKPWJCW-MXEMCNAFSA-N 374.477 3.790 30 1 FHEF C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@H]1c2cc4c(cc2O[C@@H]31)OCO4 15151184 JDLWWTGCAJYSSZ-GXZWQRSESA-N 350.370 3.905 30 1 FHEF biogenic CN(Cc1ccccc1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21 82051192 QLVBIAQQOPHQOC-OBGHECQKSA-N 369.505 3.645 30 1 FHEF C=C1C(=O)[C@@]23C[C@@H]1C[C@@H](OC(C)=O)[C@@H]2[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]3O 238748052 AOJAANAXZPWFDL-FFXVNVKOSA-N 360.494 3.667 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccncc2)N1 587779482 SSIINSQRKGBHIH-DIFFPNOSSA-N 360.230 3.675 30 1 FHEF C/C=C(/C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C=C([C@H](C)C(=O)OC)C(=O)C=C12 14497548 NYZIXAJGLFVBPK-QCHFEIJZSA-N 360.450 3.545 30 1 FHEF Cc1ccc2nc(NC3=NC4(CCCC4)C4=C(CCCC4=O)N3)oc2c1 61944471 ROBCWOKJNCDQED-UHFFFAOYSA-N 350.422 3.827 30 3 FHEF CCC=CC[C@H](O)C=CC=CC=CC=CC(=O)[C@@H](O)CC=CCCC(=O)O 2356487021 LUPPRXHPUZNWES-FPOVZHCZSA-N 374.477 3.670 30 1 FHEF CC(=O)O[C@@H]1C[C@H](C(C)=CCC=C(C)C)[C@H]([C@@H]2C(=O)C=C[C@H]2C)[C@H]1CO 2356488677 WFGCKJINCFXINO-ODNRDLGDSA-N 360.494 3.857 30 1 FHEF CCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)c(OC)c1 113412188 OWECEWJITVGKIL-KRWDZBQOSA-N 365.473 3.951 30 1 FHEF CCCCCCCC(=O)N(C)[C@@H](COP(=O)(O)O)c1ccccc1 43443226 XULFVBZQZLYSMA-INIZCTEOSA-N 357.387 3.656 30 1 FHEF CCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@H](O)CO)cc1 43422641 FNPWZGWFQAIYDG-DQSGYLJSSA-N 364.482 3.726 30 1 FHEF CN(C)c1ccc(/C=N/c2nnc(-c3cc4ccccc4oc3=O)o2)cc1 98085719 KQKCVMJQEWQJEX-CIAFOILYSA-N 360.373 3.660 30 1 FHEF N#C[C@H](F)[C@@]1(c2ccco2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558215 VKERPOUTLUOSOM-VPWXQRGCSA-N 365.316 3.704 30 1 FHEF CCCc1c(O)ccc2c1O[C@H](c1ccc(N(C)C)c(C#N)c1)CC2=O 587467031 BTVVSQLYOBUHCN-FQEVSTJZSA-N 350.418 3.989 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N)c(C#N)c2)N1 587746934 JKTOARLQOIKFQE-YPMLDQLKSA-N 374.257 3.840 30 1 FHEF O=C(O)CCCCO/N=C(/c1ccnnc1)c1cccc(C(F)(F)F)c1 13759486 KVCMNPAKNPBUOU-XQNSMLJCSA-N 367.327 3.519 30 1 FHEF Cc1ccc(N/C=c2/c(C)c(C#N)c3nc4ccccc4n3c2=O)cc1Cl 104046502 GUYATIHRZPXLNZ-WJDWOHSUSA-N 374.831 3.559 30 3 FHEF C=C[C@@H](C#CC#C[C@@H](CCCCCCCCOC(C)=O)C(C)=O)OC(C)=O 2356708301 KQRDAEXCQKNKCV-YADHBBJMSA-N 374.477 3.610 30 1 FHEF CC(=O)Nc1ccc(/C=N/Nc2cc(C)nc3cc4c(cc23)OCO4)cc1 84672518 NMZXDMWZFCZRCF-UFFVCSGVSA-N 362.389 3.676 30 1 FHEF C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)C(=O)C/C=C(/C)CCC[C@]2(C)O[C@H]2C1 238769982 GOOZFLZWYKPDSF-RFQRSKCZSA-N 364.482 3.500 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(C)nc1-c1ccc(C#N)cc1)O2 587393194 ZMTOLRZGIMJIAF-IBGZPJMESA-N 358.401 3.556 30 1 FHEF CC=C(C)C(=O)O[C@@H](COC(C)=O)COC(=O)CCCCCCCC 2356483292 IAJAAIVOTUGIRS-KRWDZBQOSA-N 356.459 3.721 30 1 FHEF C[C@H](On1nnc2ccccc21)/C(O)=N/c1ccc(Cl)cc1Cl 6566301 IYVJQJXXNOGHJX-VIFPVBQESA-N 351.193 3.843 30 1 FHEF CCCCCCCOc1ccc(CC[C@](C)(N)CCc2nnn[nH]2)cc1 49850545 JOAQPIKVUDKYHT-FQEVSTJZSA-N 359.518 3.832 30 1 FHEF COc1cc(C#N)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573197 SDBNTLUFTVNCEP-KNQAVFIVSA-N 373.364 3.975 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc2[nH]ccc12 587888843 BPTNDWANWULCFR-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF N#C[C@H](C(=O)O)[C@@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc21 100785756 WQSLYTXYUKXSPX-GOEBONIOSA-N 374.318 3.560 30 1 FHEF COc1ccc2c(c1)nc(/C=C/C(=O)/C=C/c1ccc(O)c(OC)c1)n2C 73161341 JGWZCAVBQVABJM-RQBRCHNQSA-N 364.401 3.592 30 1 FHEF CC(NCCCNC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356737228 FBLKFIJYOFNCEN-RPQNVMPDSA-N 370.537 3.594 30 1 FHEF C=C(C)CC=C[C@H](O)[C@H](C)CC(C)=CC(=C)[C@H](C)C[C@@H](O)C[C@@H](O)CO 2356789980 DZALAFQCFRQMCW-LMYCIYFBSA-N 366.542 3.529 30 1 FHEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)[C@H](C)[C@H]1CCC(=O)O1)[C@@H]2C 2356810275 AXWVTODHGIZCFD-HELVSHAFSA-N 372.461 3.544 30 1 FHEF CC(=O)OCC1=C2C=C3C(=O)C(O)=C(C(C)C)[C@]3(C)CC[C@]2(C)CC[C@@H]1O 2356858339 SYXVMJQEQXBCIE-BULFRSBZSA-N 374.477 3.784 30 1 FHEF COC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1c(F)cccc1F 36473540 NSWPNAYGVIRANK-QGZVFWFLSA-N 361.388 3.742 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(Oc3cncnc3)c2)cc1 142351745 BLRJYXFYPBJHTQ-KRWDZBQOSA-N 371.440 3.736 30 1 FHEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C[C@@H]1C(C)=CCS1(=O)=O 145131783 DZRBOYRYIIIJJU-PNDFQMOFSA-N 366.523 3.983 30 1 FHEF C=C1C(=O)[C@]23[C@@H](O)[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3OC(C)=O 238733452 GGCDQFFYAFEDMA-ODTWIBFOSA-N 360.494 3.667 30 1 FHEF C=CCn1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587756298 CZLPYIBPPPHDIE-HWPZZCPQSA-N 350.235 3.594 30 1 FHEF Cc1ccc(-c2nnc(SCc3nc4cccc(C#N)c4[nH]3)n2C)cc1 586965003 CRXRVXKFMAEXBI-UHFFFAOYSA-N 360.446 3.831 30 1 FHEF CCCc1cc(-c2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1 1857757747 IGPQRKBKNQMIIM-UHFFFAOYSA-N 353.397 3.809 30 1 FHEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)[C@H](C)[C@H]1CCC(=O)O1)[C@H]2C 2356810274 AXWVTODHGIZCFD-GXABQKOUSA-N 372.461 3.544 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H](O)N(C(C)(C)C)C2=O 587908280 XQBMXLXHULZSCA-FQEVSTJZSA-N 369.848 3.994 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccn2)N1 587774274 VGPYHBQNJPBDLD-GTNSWQLSSA-N 360.230 3.675 30 1 FHEF O=C1C=CC(=C/C=C2\Nc3ccccc3C(=O)N2c2ccc(O)cc2)C=C1 15885236 NOXVKOGSILXZEB-KGENOOAVSA-N 356.381 3.927 30 3 FHEF COc1cc2c(cc1C[C@@H]1OC1(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 1857636118 KQAHNMXJYLBFJF-ICSRJNTNSA-N 354.402 3.827 30 1 FHEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@]13O[C@]14CC[C@@H](C1=CC(=O)OC1)[C@@]4(C)CC[C@H]23 2356338118 NPQJYTKOLRTWRO-PZLACAJNSA-N 372.505 3.765 30 1 FHEF COc1ccc(OC)c(/C=C2\CCc3cc(OC)c(OC)cc3C2=O)c1 27551824 ADTKJWABRYKINS-NTEUORMPSA-N 354.402 3.934 30 1 FHEF CNc1ccc(C#Cc2ccc(OCCOCCOCCF)cc2)cc1 28644401 ZPLMXEYKAUEZGH-UHFFFAOYSA-N 357.425 3.510 30 1 FHEF CC1(C)CC(=O)C=C(c2ccccc2-c2ccc(S(C)(=O)=O)cc2)C1=O 61921065 YTBNSTYVYAOFMK-UHFFFAOYSA-N 368.454 3.709 30 3 FHEF C=C(CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)OC)[C@H](O)CO 2356486068 DANBTIIHDBBCPU-FJWRRNOESA-N 350.499 3.628 30 1 FHEF COC(=O)C=C(C)CC[C@@H]1[C@H](C=O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C 2356491678 NLFGWQYFQZMKDW-AAWZQNATSA-N 350.499 3.914 30 1 FHEF O/N=C(\NCc1cccnc1)c1cccnc1Oc1ccc(Cl)cc1 72185066 VXNRKRJYTOSYAT-UHFFFAOYSA-N 354.797 3.848 30 1 FHEF O=C(N[C@H](CC#Cc1cccc(F)c1)C(=O)O)c1ccc2ccccc2c1 49072952 SHNQBRZGFPIJRJ-HXUWFJFHSA-N 361.372 3.604 30 1 FHEF O=C(CC12CC3CC(CC(C3)C1)C2)NOC(=O)NCc1ccc(F)cc1 96285647 UITDNKAKZJOXMG-UHFFFAOYSA-N 360.429 3.690 30 1 FHEF COc1cc2cc(C(=O)[C@@H]3CCC[N@@+](C)(CC#N)CC3)sc2cc1OC 261151570 OZVRHFWGWWQRTO-JLCFBVMHSA-N 373.498 3.871 30 1 FHEF COc1ccc(Cl)cc1C#Cc1csc(CN2CCC(=O)CC2)c1 587918654 CHMFLADZVJNQNB-UHFFFAOYSA-N 359.878 3.975 30 1 FHEF CC(C)=CC(=O)NCCC1=CC(=O)c2nccc3c2c1nc1ccccc13 5158497 UAYREUYFDLEPMA-UHFFFAOYSA-N 357.413 3.835 30 1 FHEF biogenic CC(/C=N/N=C(N)N)=C\[C@H]1CC[C@]2(O)C[C@@H](C3CCCCC3)CC[C@]12C 13471902 NXAAQPPPRXVFOX-BVGJOQEUSA-N 360.546 3.720 30 1 FHEF O=C(CCCC/C=C/c1ccccc1NS(=O)(=O)c1ccccc1)NO 13604319 XUPPREQRAIYWLI-ONNFQVAWSA-N 374.462 3.566 30 1 FHEF O=C(Nc1ccc(/C=C2\NC(=O)c3ccccc3C2=O)cc1)c1cccs1 13817079 PJXJLXYMOVAMDR-ATVHPVEESA-N 374.421 3.968 30 1 FHEF CC1=C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)CC1=O 206453662 UFBJXPDPAABMNR-YVNJGZBMSA-N 356.462 3.935 30 1 FHEF N#Cc1nccc2c1ncn2CCOc1ccc(Cc2ccccc2)cc1 1492404 SVQCCXKKUOSWOB-UHFFFAOYSA-N 354.413 3.973 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(c1)CCC2 587888273 JMXHWVNEOMIEPR-UHFFFAOYSA-N 359.256 3.588 30 1 FHEF C=CCn1nc(C)c(C#Cc2cc(Cl)ccc2OC)c1C(=O)OCC 587902786 PASUKYWQBDOEKM-UHFFFAOYSA-N 358.825 3.616 30 1 FHEF C=CCN1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 1911572713 IGWLBMHNJVOIMD-SFHVURJKSA-N 357.251 3.979 30 1 FHEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)c1ccccn1 95867979 ZPQDBJZXRDWSBD-BHDDXSALSA-N 373.456 3.532 30 1 FHEF CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12 95601761 PMODSKYQDPPRFZ-UHFFFAOYSA-N 365.458 3.997 30 1 FHEF C=CCc1ccc(Oc2cc(CC=C)c(C[C@@H](O)OC)c(O)c2O)cc1 205731254 OTUKBNOOYPDPER-IBGZPJMESA-N 356.418 3.854 30 1 FHEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@](C)(COC(C)=O)[C@@H]1CC3=O 2356329786 LUHBOTKDTDNYKX-MBSGBTIZSA-N 358.478 3.877 30 1 FHEF C[C@@H](N)c1csc(/C=N/Nc2ncnc3sc(C(C)(C)C)cc23)n1 3976515 NXJBRNMFUDSMTE-JXVSOWSCSA-N 360.512 3.911 30 1 FHEF N#CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 29567046 ALTZRHONFVNAAC-UHFFFAOYSA-N 363.440 3.624 30 1 FHEF CCCCCCCC=C(C)[C@H](O)[C@H](C)C(=O)N1CCC[C@@H]1C(=O)OCC 2356559223 ATSNGULFDLCUIL-OTWHNJEPSA-N 367.530 3.844 30 1 FHEF C=C(C)[C@@H](O)CCC(C)=CCC=C(CC(=O)c1cc(O)ccc1O)C(=O)O 2356808899 ALCIXJMOMQJJQK-SFHVURJKSA-N 374.433 3.735 30 1 FHEF CC(=O)C1=CC[C@@H](c2ccccc2)N(S(=O)(=O)c2cccc(C)c2)C1 72102432 CQIHHXKISAOZTD-FQEVSTJZSA-N 355.459 3.646 30 3 FHEF COc1ccc(Cl)cc1C#Cc1cccc(I)n1 587917290 GFUWFZKPJYSVGP-UHFFFAOYSA-N 369.589 3.748 30 1 FHEF C=CCN1C(=O)S[C@H](Cc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)C1=O 587039568 SZTNFAOOABYXBG-SNVBAGLBSA-N 373.331 3.513 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(O)c(O)cc1Br 587901273 YAFLQWCTNLONOM-UHFFFAOYSA-N 353.599 3.922 30 1 FHEF CC1(C)C[C@H](NC(=O)Nc2cccc(C#N)c2)c2cc(NC=O)ccc2O1 1772586204 QPGNBWWOEZPWBZ-KRWDZBQOSA-N 364.405 3.550 30 1 FHEF C[C@@H]1CN(c2ccc3cc(C#N)c4nc5ccccc5n4c3c2)C[C@@H](C)N1 1772622204 OYALNFITSOXTJC-HUUCEWRRSA-N 355.445 3.699 30 1 FHEF COC(C#C[C@@]1(OC)CN2CCC1CC2)(c1ccccc1)c1ccccc1 29047208 DIYINODUENLYSI-HSZRJFAPSA-N 361.485 3.691 30 1 FHEF C=C1CC[C@H](O)C(C)(C)[C@@H]1CCC1=C[C@H](c2cc(O)ccc2O)OC1=O 2356819479 FCBRYGVFLPXTSC-QRQLOZEOSA-N 358.434 3.756 30 1 FHEF Cc1ccc(/C(=N/O)N[C@H]2CCc3ccccc32)c(OCc2ccccn2)n1 72103085 FVPTYZJWVUCIHP-FQEVSTJZSA-N 374.444 3.777 30 1 FHEF C=CC(C)(C)c1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)c(OC)c1)O2 15120984 JSSMZDOORNIHOT-OAHLLOKOSA-N 370.401 3.982 30 1 FHEF biogenic CCOCC(C)(C)[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 33956911 HCTZKPLQIGQRPR-PYMINBNPSA-N 364.482 3.539 30 1 FHEF in-man CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)OC[C@@H](O)CO 138898188 JQIUXUDRBWTUPQ-CNXLTTEDSA-N 368.514 3.875 30 1 FHEF COC(=O)C1=C(C)C2=CC(=O)c3c(c(O)c4oc(C)cc4c3O)[C@@]2(C)CC1 238744353 BVBIFTXWPCRTEX-NRFANRHFSA-N 368.385 3.816 30 1 FHEF CCCCCCCCN1CN2Cc3cc(F)ccc3[C@H]2CS1(=O)=O 263590478 LHBZNTLQSXCLAX-GOSISDBHSA-N 354.491 3.646 30 3 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(=O)cc(C)[nH]2)cc1 587906917 ZEERMQICZFDYHS-UHFFFAOYSA-N 350.805 3.807 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccn2C)N1 587754228 KXRJVWUXAYXXQH-PIGZYNQJSA-N 362.246 3.618 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 169714101 PPYFMDFKTBZAGU-LNNIFQIBSA-N 370.537 3.950 30 1 FHEF N#Cc1ccc(CNc2c(-c3ccc4nccn4c3)nc3cnccn23)cc1 1857619839 ROYWQUNQKSFKMW-UHFFFAOYSA-N 365.400 3.528 30 1 FHEF Cn1cc(-c2ccc(N[C@H]3CC[C@H](N=c4ccc(C#N)c[nH]4)CC3)cc2)cn1 1857634835 RYKSRXJRAKPITJ-MEMLXQNLSA-N 372.476 3.611 30 1 FHEF N#Cc1ccc(COc2ccc(NC(=O)c3ccncc3)cc2C#N)cc1 1857635121 BMAJBTLWNQWFKQ-UHFFFAOYSA-N 354.369 3.656 30 1 FHEF C=C1[C@H]2CC[C@]3(C)[C@@H](O)C(=O)C(=C(C)[C@@H]23)CC[C@@H](C)CC[C@H]1OC(C)=O 2356425607 PBVURGRQJAHXEA-XOGTYGIHSA-N 360.494 3.977 30 1 FHEF CCCCC[C@@H]1O[C@H]1CC=CCCCCCCCC(=O)OC[C@@H](O)CO 2356426681 FYCPUPBOVLIBDH-UFYCRDLUSA-N 370.530 3.908 30 1 FHEF CCCc1c(O)ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)c1O 82149682 IZGAXXSHKPWOFS-VQHVLOKHSA-N 372.417 3.972 30 1 FHEF CCCCCCCCN/C(=C\[N+](=O)[O-])NCc1ccc(O)c(OC)c1 43273781 PAWLMMORTUUXAW-NBVRZTHBSA-N 351.447 3.516 30 1 FHEF C[C@]12C=CC(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2C=C[C@]2(C)[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 253633890 KOFNPSQJLODDNK-OABJLKCESA-N 362.469 3.858 30 1 FHEF CC1=C[C@H](OC(=O)c2ccc(O)cc2)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)CC1=O 72123209 IUZVQQNKQMFGQK-YVNJGZBMSA-N 372.461 3.640 30 1 FHEF biogenic COc1ccc(Cl)cc1C#Cc1cc(C#N)cc2nnn(C(C)C)c12 587911461 IEQZFIOGAVUVLG-UHFFFAOYSA-N 350.809 3.946 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)n(-c2ccc(F)cc2)n1 587916861 SPRUSIGHXAYDDJ-UHFFFAOYSA-N 370.767 3.771 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#CCO)cc2)N1 587828054 REIVMXNSWJNADW-BUXKBTBVSA-N 374.253 3.556 30 1 FHEF CCOC(=O)c1ncn2ccc(C#Cc3cc(Cl)ccc3OC)cc12 587913051 UZGRGQZJVTWWEA-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF CCCCCC(=O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](O)CO 14619887 BABFYBAGZXSUDH-XQMUNQBCSA-N 368.514 3.875 30 1 FHEF CC(C)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 58506305 JCBDJDNDDPJGSS-UFFVCSGVSA-N 361.348 3.686 30 1 FHEF Cc1cc(C)c(CN2CCN(C3=CC(=O)c4ccccc4C3=O)CC2)c(C)c1 27630739 HKTGBXYAELMNGU-UHFFFAOYSA-N 374.484 3.693 30 1 FHEF CC(=CCO)CC[C@@H]1O[C@]1(CO)CCC=C(C)C(=O)C=C(C)C(C)C 2356739124 CDPZDLBKOHQMJN-SFTDATJTSA-N 350.499 3.733 30 1 FHEF CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](S)C[C@H]1[C@H]2C(=O)OC 2356824944 HADQIRSOUZIFBL-ZWQIFLOQSA-N 370.518 3.751 30 1 FHEF CCCCCCCC/C=C1/C[C@H]([C@H](CO)OC(=O)CC(C)C)OC1=O 34800413 JRWOBMZCPLANAH-NPLYADSLSA-N 354.487 3.929 30 1 FHEF C/C(=N\NC(=S)N=c1c2ccccc2[nH]c2ccccc12)c1ccccn1 38824237 SEJJODMGWKJVAW-AFUMVMLFSA-N 371.469 3.916 30 1 FHEF CC(C)Oc1ccc(C/N=C(/S)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1 33336018 BJWONPQIIOGGNY-NDENLUEZSA-N 372.450 3.792 30 1 FHEF COc1cccc(C#Cc2ccc3c(n2)CCN(C2CCCCC2)C3=O)c1 71331379 VCMVTEWSYZCDCI-UHFFFAOYSA-N 360.457 3.821 30 1 FHEF CCCCCCCCCCCCNC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C 70647037 HVTUFPMGXLABSX-GOSISDBHSA-O 372.574 3.756 30 1 FHEF CC(=O)C1=CC[C@@H](c2cccs2)N(S(=O)(=O)c2ccc(C)cc2)C1 72138639 BKFQGYMPBQCHQD-KRWDZBQOSA-N 361.488 3.708 30 3 FHEF C=C1CN2[C@@H]3CC[C@@H]2[C@@H]1[C@@H](c1ccc(I)cc1)C3 136781477 GAMXLCNZCZEZGS-FPCVCCKLSA-N 351.231 3.798 30 1 FHEF O=C1N/C(=N/c2nsc3ccccc23)S/C1=C/c1ccccc1O 299864221 QWEOUVPDSNDRKX-NTEUORMPSA-N 353.428 3.894 30 1 FHEF O=CC(C=O)c1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1[N+](=O)[O-] 587262024 MJAIBFWUSKVGEH-UHFFFAOYSA-N 359.341 3.773 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccsc1[N+](=O)[O-] 587895057 AFEBRDGJLCQOAI-UHFFFAOYSA-N 369.229 3.674 30 1 FHEF CC(=O)[C@H](CCC#N)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587734214 RDUNSNBYFVIJLL-SVKFGRERSA-N 367.262 3.847 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Br)ccc1C#N)O2 587377992 RBZZNHWJHBINQO-MRXNPFEDSA-N 357.207 3.918 30 1 FHEF C#CCCC[C@H]1CC[C@]2(CC1=O)NCCc1cc3cccc(OC)c3nc12 963059705 TVEDWNGQMHGTQG-QMHKHESXSA-N 362.473 3.757 30 1 FHEF C=CCOC(=O)C1=C[C@H](C2CCCCC2)[C@@H](CCCO)[C@H](OCC)O1 13634574 PBUZVOVSQPSWCP-MBOZVWFJSA-N 352.471 3.578 30 3 FHEF COc1cc(C(=O)c2cccc(-c3ccc(C#N)cc3)n2)cc(OC)c1OC 1857543092 DMXLBHPZXWOZQC-UHFFFAOYSA-N 374.396 3.877 30 1 FHEF C=CC[C@H]1C[C@]2([C@H](C)Cc3cc(O)c(OC)cc3F)OCOC2=CC1=O 1857568073 NBQLFTNZXOUHIO-MTJIALIYSA-N 362.397 3.511 30 1 FHEF C=CC[C@]1(OC)C=C2C[C@H](c3cc(OC)c(OC)c(OC)c3)OC2=CC1=O 2356349891 PZHIBMUJQYBPPA-VFNWGFHPSA-N 372.417 3.528 30 1 FHEF C=C1C[C@@]2(C(=O)N(C)c3ccc(Br)cc3F)C=CC(=O)[C@@H]1C2 53243004 AOJJKXYXOBTXBR-PXAZEXFGSA-N 364.214 3.643 30 1 FHEF C=C1CC[C@@H]2C(=C)[C@H](OC(C)=O)[C@H](O)C[C@]2(C)[C@H]1CC(=O)c1ccoc1 2356733499 ANFKYIPIGTUHKD-RKNHFHLDSA-N 358.434 3.694 30 1 FHEF C/N=C1/S/C(=C/c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C 73330493 NMJFJYQWWYVJDH-KGJCRGFQSA-N 361.417 3.904 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cnc1F 587896111 NWWKSULNWVYTFL-UHFFFAOYSA-N 371.626 3.891 30 1 FHEF CCO/C=C(/C(C)=O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587798997 QUYGGTGEHCHOLC-YWFUBPSXSA-N 370.262 3.847 30 1 FHEF COc1cc2c3c(c1)O[C@H](c1ccc(C#N)cc1Br)[C@@H](C2)C3=O 587411612 FNVURSCNHVMDEY-SCLBCKFNSA-N 370.202 3.818 30 1 FHEF CSc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895230 BSOWNIZPVWABOK-UHFFFAOYSA-N 365.285 3.821 30 1 FHEF CC(C)[C@H](C#N)[C@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186562 UJJWRXSNHYXYDU-DRCTWCGVSA-N 360.763 3.795 30 1 FHEF CO/N=C1C(=C2/C(=O)Nc3c(Br)cccc32)/Nc2ccccc2/1 169347600 KADJNIZPPHNUBR-DTYMOMKHSA-N 370.206 3.589 30 1 FHEF CCOC(=O)[C@H]1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccccc1 169727348 IDSZGGCDTQUUCU-IRZXVFTISA-N 367.426 3.959 30 1 FHEF N#Cc1cccc(N=c2nc(-c3ccncc3)[nH]c3ccc([N+](=O)[O-])cc23)c1 1857635074 UBDOYGVMAGRXTP-UHFFFAOYSA-N 368.356 3.637 30 1 FHEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 103522098 ZXAYATNLXKEPOC-GMQRBVGNSA-N 355.390 3.787 30 1 FHEF CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@H]2c1ccccc1 2356322853 BYTNTFUMKVJFHV-WWLNLUSPSA-N 352.430 3.644 30 1 FHEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)C(=O)CCC(C)=CCC[C@]2(C)O[C@@H]2C1 2356448774 ODXYURWJQNZDAO-LMQGHGSNSA-N 364.482 3.500 30 1 FHEF O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc([N+](=O)[O-])c1 64550095 CGSXOTSRXJDSOQ-HYARGMPZSA-N 370.368 3.854 30 1 FHEF C=C1CN2[C@@H]3CC[C@@H]2[C@H]1[C@@H](c1ccc(I)cc1)C3 195161207 GAMXLCNZCZEZGS-KLHDSHLOSA-N 351.231 3.798 30 1 FHEF NS(=O)(=O)c1ccc(CC/N=C/c2ccc(-c3ccccc3)cc2)cc1 299836913 OSECIGUYSNPJEB-XQNSMLJCSA-N 364.470 3.663 30 1 FHEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(N4CCCC4)cc1)[C@@H](C2)C3=O 587442396 JFRQXKUWHQOTCZ-CVDCTZTESA-N 374.440 3.852 30 1 FHEF Cn1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc21 587888582 PBELNKQQDQFRKA-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF CC(C)c1nn(C)c2c1[C@@H]([C@H](C#N)c1ccccc1Br)NCC2 962916158 IXZIONWQQIJQOS-FZKQIMNGSA-N 373.298 3.800 30 1 FHEF CS(=O)(=O)c1ccc(-n2cc(CC#N)nc2-c2ccc(Cl)cc2)cc1 13762174 DWOIGCYRUCWFPR-UHFFFAOYSA-N 371.849 3.662 30 1 FHEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1CC(C)C 13817196 ITUQLOOXEGJNBY-OAQYLSRUSA-N 359.466 3.706 30 3 FHEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1cccnc1 103223865 ZOCZASGQROBVMU-IFXKCEIJSA-N 355.434 3.551 30 1 FHEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(OC)c(OC)c1OC)C2 101413699 KLDCRAOJJFKMSN-RIYZIHGNSA-N 370.401 3.552 30 1 FHEF C#CCS(=O)(=O)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 28018774 UZLSFKCEBHMYEE-BLQWBTBKSA-N 374.546 3.935 30 1 FHEF CC(C)=CCCC(C)=C[C@@H]1C[C@](C)(O)[C@@H](CC2=C(O)[C@H](O)CCC2=O)O1 2356497824 AGIQMOPLGHERJR-FEGHXTNJSA-N 364.482 3.514 30 1 FHEF CC(C=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O)=C[C@H](C)[C@@H](C)O 2356619084 SSYPDPRDJOVODP-UONOGXRCSA-N 369.417 3.568 30 1 FHEF C=C1C(=O)O[C@@H]2CC(COC(=O)C[C@H](C)CC)=C([C@@H](C)CCCO)C[C@H]12 2356838517 MASVCCDXOUYRBD-GTYSZEQSSA-N 364.482 3.563 30 1 FHEF Cc1c(-c2ccc(C#N)cc2)c(C#N)cn1Cc1cnc(Cl)c(CO)c1 82158273 HXNGLJMNMVEDSS-UHFFFAOYSA-N 362.820 3.796 30 1 FHEF C/C(=C/C(=O)[C@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@H]1O)C(C)C 238778576 CFWFJIRDZVFKJB-CYBLWJMGSA-N 352.515 3.813 30 1 FHEF C=CC[C@]12C[C@@H](OC)C(=O)C=C1O[C@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C 238740610 OMGCRXDVHRMBJV-LOEFNQRVSA-N 372.417 3.566 30 1 FHEF N#Cc1c(N2CCC(c3cc(F)cc(F)c3)CC2)ccn(CC2CC2)c1=O 299825721 NDAAABJMBJNECQ-UHFFFAOYSA-N 369.415 3.792 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)nc1F 587896352 QXEZQZVNIIYVFM-UHFFFAOYSA-N 371.626 3.891 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(Br)c([N+](=O)[O-])c1 587910876 WZSKSGITSVGUDH-UHFFFAOYSA-N 367.586 3.814 30 1 FHEF CCN(CC)c1ncc([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC 587903338 OJBWLQYMQCAHAA-UHFFFAOYSA-N 359.813 3.898 30 1 FHEF CC1=CC2(C=C(C)C1=O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587822907 NQKOLCFNGZSUSK-NSHDSACASA-N 350.231 3.793 30 1 FHEF N#Cc1ccc2c(C(=O)CCCS(=O)(=O)c3ccc(F)cc3)coc2c1 587278642 URQQRJUHMXXFPQ-UHFFFAOYSA-N 371.389 3.880 30 1 FHEF O=C1C=CN(Cc2ccncc2)C(=O)[C@H]1Cc1ccc(Cl)cc1Cl 957589322 ILFVLCOTWNFWDH-HNNXBMFYSA-N 361.228 3.672 30 1 FHEF C=C(C)[C@H](O)Cc1c(OC)cc(OC)c2c1O[C@H](c1ccccc1)CC2=O 15115109 RKAXZSIBGORDGB-AEFFLSMTSA-N 368.429 3.890 30 1 FHEF biogenic,in-vitro C#CCN1C(=O)[C@@]2(O[C@H](C)CC3=CCC[C@@H]32)c2c(Br)cccc21 169350417 SEYCMLJRBHWYAJ-UHYGZKCKSA-N 372.262 3.769 30 1 FHEF COc1ccc(C/N=C/c2cc(Br)cc(OC)c2O)cc1 169699737 DNBYBUFULJDRSF-VCHYOVAHSA-N 350.212 3.791 30 1 FHEF COc1cc(N(C)C)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1 167853997 LITKTJGKGUAQPC-XTUZQTQMSA-N 365.429 3.722 30 1 FHEF CN1CCN(c2ccc(Nc3cc(-c4cc(C#N)cs4)[nH]n3)cc2)CC1 1857614115 QPWYZYZVKRKELQ-UHFFFAOYSA-N 364.478 3.505 30 1 FHEF COc1ccc(C2=C(c3ccc(OC)cc3)NC(=C3C=CC(=O)C=C3)N2)cc1 826719 AHFJHQXYHGHCJI-UHFFFAOYSA-N 372.424 3.629 30 1 FHEF COc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)[C@H]1O[C@@H]1C(C)(C)O2 102943363 BMZJUVJQWXFIKC-FBWYZNFGSA-N 352.386 3.908 30 1 FHEF O/N=C(\NCc1ccncc1)c1ccc(Oc2ccc(Cl)cc2)nc1 72185472 JTPIJWIQMPSZMJ-UHFFFAOYSA-N 354.797 3.848 30 1 FHEF C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)OC(C)=O)C2(C)C)CC1=O 238788207 LTNDZDRYUXNFCU-FNXGFZECSA-N 360.450 3.893 30 1 FHEF Cn1nc(C(F)(F)F)cc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587117060 FWSANHMSWYCIRW-UHFFFAOYSA-N 359.233 3.873 30 1 FHEF Cc1cc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2cc1Cl 587262495 VBTGMNCTUNBSHE-UHFFFAOYSA-N 357.753 3.581 30 1 FHEF C=CCc1cccc2nc(C3(NC(=O)OC(C)(C)C)CCC(O)CC3)[nH]c12 587236637 BZTKVKDODXDHEU-UHFFFAOYSA-N 371.481 3.946 30 1 FHEF Cc1ccc(NC(=O)CSCCc2nc3cccc(C#N)c3[nH]2)cc1 586970911 PNZMFNOXDMNKFD-UHFFFAOYSA-N 350.447 3.657 30 1 FHEF COc1cc2c(cc1OC)[C@](CC#N)(c1cccc(C#N)c1)N(C)[C@@H](C)C2 962618718 DJOUQMNYIHKVNA-NYHFZMIOSA-N 361.445 3.609 30 1 FHEF CCCCOc1ccc(C(=O)/N=C(\N)NCCCCc2ccccc2)cc1 26940241 GRLGZDKCJLINRL-UHFFFAOYSA-N 367.493 3.933 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253634846 PSUDAQNIQNWLHN-VIIJJNEOSA-N 372.553 3.770 30 1 FHEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC 257550562 TZUGIFAYWNNSAO-OCUKFOPLSA-N 366.461 3.593 30 1 FHEF O=S(=O)(Nc1ccc2c(c1)C(=NO)c1ccccc1-2)c1cccc(F)c1 254224207 OFNVBEJIAOUXJO-UHFFFAOYSA-N 368.389 3.834 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(S)c1 587897262 YPUCQBSEOKQWRP-UHFFFAOYSA-N 350.270 3.993 30 1 FHEF CCNc1c(C#Cc2cc(Cl)ccc2OC)cc(C#N)cc1[N+](=O)[O-] 587899333 BHDKXKFBEUONKD-UHFFFAOYSA-N 355.781 3.960 30 1 FHEF N#Cc1cc(Br)c2[nH]c(C3(c4ccccc4O)CC3)nc2c1 586897213 VAJVDNKCHJZUIB-UHFFFAOYSA-N 354.207 3.983 30 1 FHEF C=CCc1ncn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1 13525071 DISQJSAXCXUEAO-UHFFFAOYSA-N 356.422 3.810 30 1 FHEF C[C@H](N=C1NN=C(c2ccc3nc(O)[nH]c3c2)CS1)c1ccc(F)cc1 1857652711 FOICOETZVSYVLS-JTQLQIEISA-N 369.425 3.565 30 1 FHEF COc1cccc(C[C@H]2CCC[C@H]3[C@@H](C=O)NN(c4ccc(F)cc4)[C@H]32)c1 26569621 YDFYVNXCXLADDA-ZJMJOCHXSA-N 368.452 3.754 30 1 FHEF CCC#CCOC(=O)[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(C)C 82070248 XYVJOMWRRQMDGB-KRWDZBQOSA-N 370.474 3.521 30 1 FHEF CC(=O)OC/C=C1/CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C 254047910 SUFJHQFIKDZJAJ-PXCWWBEMSA-N 372.505 3.979 30 3 FHEF COc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 587878158 PMMIEILEVLKSSN-UHFFFAOYSA-N 373.239 3.584 30 1 FHEF CCc1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878879 XLVMUKNBWHLLLD-UHFFFAOYSA-N 362.256 3.972 30 1 FHEF C=CCOC(=O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353616 RJWNVRPSDLVSCH-CTNGQTDRSA-N 370.376 3.768 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(F)c1O 587894123 AFDIDVSSIYEDDJ-UHFFFAOYSA-N 370.182 3.688 30 1 FHEF CN(C)c1ccc(C#N)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1 1911581541 HRVHSKMHQHEJBL-UHFFFAOYSA-N 354.885 3.600 30 1 FHEF C#CC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 1376666 FNWIZBGUOJCDDR-HXUWFJFHSA-N 366.486 3.905 30 1 FHEF C=C(c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl)C1CCCCC1 27895141 SJHWPZNNBMBHGI-UHFFFAOYSA-N 366.248 3.821 30 1 FHEF Cc1ccc(-n2cc(C(=O)c3ccccc3)c(C(=O)/C=C/N(C)C)n2)cc1 49047999 OBOUPYGNURLONI-BUHFOSPRSA-N 359.429 3.670 30 1 FHEF Cc1c(C#N)c(=O)[nH]c2c3c(sc12)NC(=O)C[C@@H]3c1ccccc1Cl 45286287 ZMEYXBUVCJMXTL-SNVBAGLBSA-N 369.833 3.897 30 1 FHEF COc1ccc(NC(=O)/C=C(C)\C=C\[C@@]2(O)C(C)=CC(=O)CC2(C)C)cc1 299841148 YEQSZDKBYKXADF-GDMLQAQISA-N 369.461 3.813 30 1 FHEF COc1ccc(/C=C/Cc2nc3cc(Cl)nc(C#N)c3[nH]2)c(OC)c1 587930150 QGSVQUOCYFQDRC-ONEGZZNKSA-N 354.797 3.756 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COCc1ccccc1)=C\CC[C@@]1(C)O[C@H]21 222168917 NHLGMBLHBDHDRU-MLLSOYDVSA-N 354.446 3.959 30 1 FHEF N#Cc1ccc(NC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772609199 UPJACKSNPDNBCE-WKILWMFISA-N 371.448 3.863 30 1 FHEF CC[C@@H](CC(=O)O)C(=O)c1ccc(C#CCOCc2ccccc2)cc1 13679377 IIMXFTNJRIHVRA-IBGZPJMESA-N 350.414 3.939 30 1 FHEF CC1=C[C@H](O)[C@@H]2[C@@](C)(CC[C@@]2(OC(=O)c2ccc(O)cc2)C(C)C)CC1=O 2356446756 QHOAEHNTVVCFHG-OZROYSPXSA-N 372.461 3.640 30 1 FHEF O=C1C(O)=C(O)O[C@H]1CCC#Cc1ccc(Cc2ccc(F)cc2)s1 100802116 LAOMWOJSAQXDAJ-INIZCTEOSA-N 358.390 3.863 30 1 FHEF O=C1C(N2CC2)=CC(=O)c2nc(-c3ccc(-c4ccccc4)cc3)ccc21 29054119 KYJIDZNOCBYEGR-UHFFFAOYSA-N 352.393 3.994 30 1 FHEF COc1ccc(N/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc1F 84741639 VRSBORZMFLDCJV-FPLPWBNLSA-N 361.369 3.669 30 1 FHEF O=Cc1cccc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893361 QLAIYLRIKQFXLS-UHFFFAOYSA-N 364.203 3.655 30 1 FHEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc3c(c1)OCO3)CC2=O 587468094 HRDUSHRAAQJBNO-OAQYLSRUSA-N 365.385 3.848 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccccn2)N1 587774715 WYNMOXIOQLBING-GTNSWQLSSA-N 360.230 3.675 30 1 FHEF O=C1C=CC(=C/C=C2\Nc3ccccc3C(=O)N2c2ccccc2O)C=C1 13119100 QDALMVIPZUTVOI-KGENOOAVSA-N 356.381 3.927 30 3 FHEF N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4055581 ZINNXGQZKOBOQA-ZBFHGGJFSA-N 359.838 3.523 30 1 FHEF O=C(O)c1cccc(/N=C2\C(Cl)=C(O)O[C@H]2OC(=O)c2ccccc2)c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c1ccccc1 82051195 JQPOKDQOUBIXDQ-IHRJBMEDSA-N 369.505 3.864 30 1 FHEF COc1ccc(/C=N/Nc2cc(C)nc3cc4c(cc23)OCO4)cc1OC 43011096 UKSMGPKZQLHGAX-UFFVCSGVSA-N 365.389 3.735 30 1 FHEF CC1=CC(=O)[C@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1 238758267 WKEKWZCNKDYAGM-OZROYSPXSA-N 372.461 3.640 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1F 587896255 OYDFJXDWBHPZHO-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF N#Cc1cc(O)cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1 587190406 IJWHQPHWPNORSW-UHFFFAOYSA-N 354.238 3.856 30 1 FHEF N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(Br)c1 13680806 DYWPGWVSIKYWOU-SWLSCSKDSA-N 367.312 3.987 30 1 FHEF O=C(O)[C@H]1CCCN(CCO/N=C/c2sccc2-c2ccccc2)C1 1857555326 BNAZABGVRLVVPB-UOEVCUDDSA-N 358.463 3.562 30 1 FHEF CC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2C[C@@H](C)CCCC(C)C)C1 1857575916 HLIPJPLXGAMLFM-UQWBFEFOSA-N 350.455 3.602 30 1 FHEF CCOc1onc2c1C(=O)/C(=N\c1ccc(C(F)(F)F)cc1)C=C2O 26982051 PLDCPKMKTKXSEH-JMIUGGIZSA-N 352.268 3.960 30 1 FHEF C=C1[C@@H](CCC(C)=CC(=O)OC)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@H]1O 2356628093 GPQXIRVFAHARHD-PDOZGGDVSA-N 350.499 3.626 30 1 FHEF CCC#CCOc1ccc2c(=O)c3ccc(Cn4ccnc4)cc3oc2c1 1911572114 MQXMRCJLBFYIDH-UHFFFAOYSA-N 358.397 3.983 30 1 FHEF Cc1c(C#N)c(=O)[nH]c2c3c(sc12)NC(=O)C[C@H]3c1ccccc1Cl 45286285 ZMEYXBUVCJMXTL-JTQLQIEISA-N 369.833 3.897 30 1 FHEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCC2)[C@@H](CO)N1C(=O)C1CCCC1 95668682 UOHJVHJUWULEOE-NJYVYQBISA-N 350.462 3.623 30 1 FHEF N#Cc1cc(Br)c2[nH]c(C(C[C@H]3CCCN3)=C(F)F)nc2c1 587088330 LKPXMZZJKRJTJP-SECBINFHSA-N 367.197 3.947 30 1 FHEF C=CCN1CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12 587770761 UGDSDGOMNIZEQL-GFCCVEGCSA-N 353.279 3.600 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)sc1C=O 587897448 DHABEIXVLXMJJK-UHFFFAOYSA-N 366.269 3.886 30 1 FHEF C=CCn1c(C)cc([C@@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587429412 CBFJVHOMVXHFMD-XMSQKQJNSA-N 362.429 3.856 30 1 FHEF COc1ccc(Cl)cc1C#CC1=CC(=O)c2cc(C(C)=O)oc2C1=O 587912343 MANRRGLELYIZDS-UHFFFAOYSA-N 354.745 3.501 30 1 FHEF Nc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587891834 GSSBUKNMDOHDNQ-UHFFFAOYSA-N 369.198 3.564 30 1 FHEF COC(=O)[C@@H]1CCC[C@@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963186050 FVYUBOFVSOOHPU-QZNHQXDQSA-N 360.457 3.978 30 1 FHEF N#Cc1ccc(Nc2nccc(C(=O)c3c(F)cc(F)cc3F)n2)cc1 1772633907 BXYUIEQFJXDCCN-UHFFFAOYSA-N 354.291 3.740 30 1 FHEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(C#N)c(OC)cc3F)OCOC2=CC1=O 1857557761 GXQMUSLBAZYCHP-DGCWBMGLSA-N 371.408 3.677 30 1 FHEF CCC=CCC(=O)C=CC=CC=CC=C[C@H](O)[C@@H](O)CC=CCCC(=O)O 2356343771 UKRCOMRGFCFHQM-SFTDATJTSA-N 374.477 3.670 30 1 FHEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@]2(CC(C)=C[C@@H](O)C1)OCCN2C3=O 2356794956 LOSUIZIXDPLWEQ-HOIFWPIMSA-N 357.494 3.725 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)NC2CC2)oc1Cl 587903664 MBWUYIVQQOITAV-UHFFFAOYSA-N 350.201 3.887 30 1 FHEF CC1(C#N)CCC2(CC1)N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962691383 CNLRCGDDADFLLG-OOHWJJMZSA-N 370.346 3.743 30 1 FHEF CC=CC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)C[C@@]2(OC)CC1=O 2356368567 MMNWCQHPSXQSTN-VRDGXABNSA-N 370.445 3.784 30 1 FHEF O=C(O)C(=O)Nc1ccc(C#Cc2ccc(OCc3ccccc3)cc2)cc1 1911586894 KETZCULIMWCEFD-UHFFFAOYSA-N 371.392 3.689 30 1 FHEF CCCCCC(=O)C=C[C@H]1[C@H](CCCCCCC(=O)O)C(=O)C[C@H]1O 2356710255 VXPBDCBTMSKCKZ-JENIJYKNSA-N 352.471 3.683 30 1 FHEF CC1=CC(=O)C=C(C)C12N[C@H](C)Cc1cc(Br)c(F)cc12 587823867 RYCFQZNYAUKCGU-LLVKDONJSA-N 350.231 3.793 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(NC(C)=O)cc1F 587915458 OSMZMUZQMYFWQP-UHFFFAOYSA-N 361.756 3.544 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(NC(C)=O)c([N+](=O)[O-])cc1OC 587900255 JRQGNEDJBSIQGN-UHFFFAOYSA-N 374.780 3.624 30 1 FHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCC(C)CC3)cc2)nc1C 1857592771 JQEBXQOSUGNIEW-OEAKJJBVSA-N 370.526 3.562 30 1 FHEF N#Cc1cccc(-c2nc(N=c3cc(C4CC4)[nH][nH]3)c3ccccc3n2)c1 1857745646 BKVJIBAADPVALB-UHFFFAOYSA-N 352.401 3.934 30 1 FHEF CC(=O)O[C@@H]1C[C@H](C(C)C)[C@]2(O)CC=C(C)[C@H]3CC(=O)C(C)=C3C[C@@]12C 2356331340 ZIEWISAWQHWVLY-HTFPWXHTSA-N 360.494 3.977 30 1 FHEF CCCCC[C@@H]1O[C@@H]1CC=CCCCCCCCC(=O)OC[C@H](O)CO 2356426679 FYCPUPBOVLIBDH-HSALFYBXSA-N 370.530 3.908 30 1 FHEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4050003 FVJZWFGODJCAGP-AEFFLSMTSA-N 371.799 3.601 30 1 FHEF CC[C@@H](C)NS(=O)(=O)c1cc(/C(O)=N/c2cccc(C)c2)ccc1F 6919330 KDHXIESLUXZGRG-CYBMUJFWSA-N 364.442 3.847 30 1 FHEF CCOC(=O)c1cccc(-c2cccc(C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)c2)c1 103192812 ODAMUZOWBAGWCD-PBFVBANWSA-N 354.446 3.857 30 1 FHEF CC(=O)[C@@H]1CC[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 2356317306 GAMLTIKHOQMWBH-VUTGALGSSA-N 366.448 3.734 30 1 FHEF CC=C(C)C(=O)O[C@H](CC=C(C)C)c1cc(O)c2c(c1O)C(=O)C=CC2=O 2356516630 DODQKJXOVUQCBX-QGZVFWFLSA-N 370.401 3.940 30 1 FHEF COCOc1cccc(CN2CC[C@](C)(Oc3cccc(C#N)c3)C2)c1 61906578 YYXWKGUDTUGLTP-NRFANRHFSA-N 352.434 3.584 30 3 FHEF COC1=C[C@]2(C=CC1=O)C[C@H](C)[C@@H](C)Cc1cc3c(c(OC)c12)OCO3 15210831 HNPONWCHSOUHHO-BYVOGVQKSA-N 356.418 3.549 30 1 FHEF biogenic COc1ccc(Cl)cc1C#Cc1cc(C)nc(Br)c1N 587910529 GJGYIPCMRSFQKR-UHFFFAOYSA-N 351.631 3.797 30 1 FHEF C=CCN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587518437 IDWWPSFRZFTRCG-QHCPKHFHSA-N 359.425 3.959 30 1 FHEF COc1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1 28358963 CKSRZCGNRPLQIL-UHFFFAOYSA-N 363.413 3.914 30 1 FHEF CN(C)CC#CCCC(=O)[C@](O)(c1ccccc1)C12CCC(CC1)CC2 26828680 GCDDXTOVEJSYTP-ZUEZHPSSSA-N 353.506 3.759 30 1 FHEF CCCCCC1=C2CN[C@@](Cc3ccccc3)(C(=O)OC)C=C2[C@@H](C)C1=O 33913664 MIHKLBHGTJAMBX-WAIKUNEKSA-N 367.489 3.766 30 1 FHEF N#Cc1c(-c2ccc(Cl)cc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 40875415 VVOZSIGKJIDYQH-UHFFFAOYSA-N 366.591 3.605 30 1 FHEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@H]1c1ccccc1 40943570 MALCJOJOMLAPAW-QFBILLFUSA-N 370.836 3.967 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Br)ccc1C#N)O2 587377991 RBZZNHWJHBINQO-INIZCTEOSA-N 357.207 3.918 30 1 FHEF CCCc1c(O)ccc2c1O[C@H](c1ccc(C#N)cc1[N+](=O)[O-])CC2=O 587473083 PRQKXEGNQIYIKQ-SFHVURJKSA-N 352.346 3.831 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ncc(Br)cc1OC 587913067 GMMGXDXBCNVVRF-UHFFFAOYSA-N 352.615 3.915 30 1 FHEF C=CC[C@@]12C=C(OC)C(=O)C=C1O[C@H](Cc1ccc3c(c1)OCO3)[C@H]2C 685935804 NCVHFCDNGBVWBR-PJUBBZNESA-N 354.402 3.552 30 1 FHEF biogenic,in-vitro CN/C(N)=N\c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 13735781 XLOXYTHGLZKJKP-UHFFFAOYSA-N 368.462 3.660 30 1 FHEF COc1cc(C/N=C(\S)NCCc2ccc(Cl)cc2)ccc1O 1486568 KDXZRBCUTLWBGQ-UHFFFAOYSA-N 350.871 3.672 30 1 FHEF CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C(F)(F)F 1663359 BMHRZODGWOUWQK-CJLVFECKSA-N 367.323 3.808 30 1 FHEF C/C=C\C1=C[C@@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)C[C@]2(OC)CC1=O 59588142 MMNWCQHPSXQSTN-AZGVHKJLSA-N 370.445 3.784 30 1 FHEF biogenic,in-vitro C=C1CC[C@H]2CCC3=C(C2(C)C)[C@](O)(CC(C)=C[C@@H](O)C1)N(CC)C3=O 2356532109 QVSCVFBZASTJAJ-PNLZDCPESA-N 359.510 3.707 30 1 FHEF C[C@H]1Oc2ccc(C#N)cc2N(Cc2ccccc2OC(F)(F)F)C1=O 61926259 HSQWBPDVZKFPPI-LLVKDONJSA-N 362.307 3.771 30 3 FHEF COC(=O)[C@]1(C)CC[C@@H]2[C@](C=O)(CC[C@@H]3[C@](C)(CO)CCC[C@@]23C)C1 2356636561 MBOSMWXAJBIOGH-VKUJXVDISA-N 350.499 3.750 30 1 FHEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC/C(=C\CO)CO 238744239 ZNVMCCVYWCQYIP-GGFYSHSCSA-N 350.499 3.630 30 1 FHEF CCOC(=O)/C(=C/c1c[nH]c2ccccc12)C(=O)c1ccc([N+](=O)[O-])cc1 473247902 JEQXWQPLWLJSGH-GZTJUZNOSA-N 364.357 3.906 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]c([C@H]3CCCO3)nc2c1 587910280 SUJVUOXPISNUIN-QGZVFWFLSA-N 353.809 3.871 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(F)c1F 587892924 GOXXGZVGRXAZRS-UHFFFAOYSA-N 370.182 3.688 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(O)c1N 587900040 KTIYKLGXZWHIPS-UHFFFAOYSA-N 352.615 3.799 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)ccc1OC(F)(F)F 587914654 KQZCOURBHSHOHF-UHFFFAOYSA-N 369.726 3.746 30 1 FHEF Cc1nn(Cc2nc3cc(C#N)cc(Cl)c3[nH]2)c(C)c1Br 586978801 IECBSRWELOPCQX-UHFFFAOYSA-N 364.634 3.712 30 1 FHEF COc1ccc(-n2c(C)nc3cc(/C(O)=N/C[C@H]4CCCO4)ccc32)cc1 8310953 PMLFEKCHWVTXQT-GOSISDBHSA-N 365.433 3.826 30 1 FHEF C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@H]1c2cc4c(cc2O[C@H]31)OCO4 15151190 JDLWWTGCAJYSSZ-VFCRVFHLSA-N 350.370 3.905 30 1 FHEF biogenic C=CCc1cc(/C=N\O)c(O)c(-c2cc(/C=N/O)c(O)c(CC=C)c2)c1 43069568 NQPBBUUQUOPWDH-ZCJKAFFOSA-N 352.390 3.838 30 1 FHEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587067316 TZVUPSYTJZLOJV-UHFFFAOYSA-N 364.880 3.676 30 1 FHEF N#Cc1ccc(OCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 587189639 DUCOHOVCBMIYKP-UHFFFAOYSA-N 373.166 3.684 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn(Cc2ccc(C(=O)O)s2)c1 587921246 YJCXBXMHCOMCOX-UHFFFAOYSA-N 372.833 3.753 30 1 FHEF CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccc(F)cc2)cc1 653796566 CAMOFWNHSIDILR-MRXNPFEDSA-N 360.385 3.564 30 1 FHEF CCCC[N+](C)(C)CC(=O)N=C1C=CC(=C(O)/C=C/c2ccncc2)C=C1 1857536715 IVYWUGPYKMVIOE-IZZDOVSWSA-O 366.485 3.877 30 1 FHEF C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)CCC(=O)O 2356333176 OHZWNMVYJJTNKU-RJSNXBBLSA-N 372.505 3.970 30 1 FHEF C[C@]12CCC(=NNC(N)=S)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 2356697669 YSALUCJHTGLMGQ-JAFYXQTMSA-N 363.571 3.579 30 1 FHEF C[C@]12C=CC(=O)C(Cl)=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 2356866680 WGVLKKXLCOUHPO-FQUJQCDKSA-N 350.886 3.583 30 1 FHEF CCc1cnc(N2[C@H](C#N)[C@H](c3ccc(C#CC(C)C)cc3)[C@H]2CO)s1 95898316 DBBLKINRPPNEJI-AQNXPRMDSA-N 365.502 3.570 30 1 FHEF C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 2356607447 VRTQRHLAZBBCKG-WDCLZLQXSA-N 352.902 3.602 30 1 FHEF CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@@H]1CCCNC1 34987779 WHNLIRMCHUMPQS-DPCFLFMUSA-N 370.497 3.602 30 1 FHEF CCCCCCCOc1ccc2c(c1)CCc1nn(C(=O)CC)c(=O)n1-2 198010902 IXVJVFKQTRRSDL-UHFFFAOYSA-N 357.454 3.532 30 1 FHEF CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccc(NC(C)=O)cc1 653878755 HFMXSAYCGVWXNY-PDGQHHTCSA-N 356.359 3.576 30 1 FHEF CC1=C(CC(=O)NO)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 3800242 XVRYTKWXGRLHNF-GUZMCHMGSA-N 371.433 3.786 30 1 FHEF COc1ccc(/C=C(\F)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O 34947254 YSPGIXCTIFHJSZ-QPEQYQDCSA-N 362.353 3.620 30 1 FHEF COC(=O)[C@@]1(C)CC(=O)C=C2[C@@]3(C)C=C(c4ccoc4)O[C@]21CC[C@H]3C 34827830 VXAWMXLXZCKLAP-JTMTTYTKSA-N 356.418 3.904 30 1 FHEF biogenic C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)([C@@H]2CCCOC2)N1 587735009 UKELCPJNAYFTJD-CJBNDPTMSA-N 367.262 3.658 30 1 FHEF COc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893131 MQCMCXVNFYQKES-UHFFFAOYSA-N 366.219 3.852 30 1 FHEF CO[C@@]12CC[C@@H](C(C(=O)c3ccccc3)=C1C(=O)c1ccccc1)[C@H](O)C2 5833269 SPSBAJLBBLGQKG-PMAPCBKXSA-N 362.425 3.609 30 1 FHEF C=C[C@@H]1CN2CCc3c([nH]c4ccc(O)cc34)[C@H]2C[C@H]1CCOC(C)=O 2356333778 VUUACRJZBMDYES-STXHMFSFSA-N 354.450 3.548 30 1 FHEF O=C1Nc2ccc(Cl)c(O)c2[C@@](C#Cc2ccccc2)(C(F)(F)F)N1 6578455 DQXSYOAXKHONNK-INIZCTEOSA-N 366.726 3.990 30 1 FHEF C=C[C@](O)(CO)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)OC 2356463771 LIYSEHWQJCEWNH-KZEVZHLLSA-N 350.499 3.628 30 1 FHEF CC(=O)O[C@@H]1C[C@H](C(C)=CCC=C(C)C)[C@H]([C@@H]2C(=O)C=C[C@@H]2C)[C@H]1CO 2356488676 WFGCKJINCFXINO-DUQCLVLKSA-N 360.494 3.857 30 1 FHEF CN(C)CCN(C)c1ccc(C#N)c(CN(C)c2ccc(Cl)cc2)c1 1911575299 NKGPTBSKUOYKFU-UHFFFAOYSA-N 356.901 3.846 30 1 FHEF COc1ccc(F)cc1-c1cccc(-c2nn(CCCC#N)c(=O)o2)c1 98082219 CRGOVRPHYROMFA-UHFFFAOYSA-N 353.353 3.622 30 1 FHEF COc1ccc(-c2c(C#N)n(O)c3cc(Cl)c(Cl)cc3[n+]2=O)cc1 377812079 WNLMRSNRWMINCR-UHFFFAOYSA-N 363.180 3.647 30 1 FHEF CCCc1c(O)ccc2c1O[C@](C)([C@@H](CCC#N)C(=O)OCC)CC2=O 587469923 QDHNHPKHKVUPMG-YWZLYKJASA-N 359.422 3.552 30 1 FHEF C=CCOc1cc(OC)cc(C#Cc2cc(Cl)ccc2OC)c1CO 587901167 ZEKPWRSQBVDNII-UHFFFAOYSA-N 358.821 3.814 30 1 FHEF Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2Cc1ccccc1C#N 6917802 FKBGIMZOPVPPFV-UHFFFAOYSA-N 354.413 3.630 30 1 FHEF COc1cccc(-c2ccc(-n3ccc4[nH]c(=O)c(C#N)c(O)c43)cc2)c1 68250469 BKKUISBNIKCUKT-UHFFFAOYSA-N 357.369 3.572 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)CCC=C(C)C[C@H](O)[C@H]12 2356740650 ZDQJJRBIBRHMDH-MHTWAQMVSA-N 374.477 3.790 30 1 FHEF COc1cccc(-n2ncc3c(N/N=C\c4ccc(C)cc4)ncnc32)c1 73123522 QRNLICFNSFQHBO-KSEXSDGBSA-N 358.405 3.579 30 1 FHEF Cc1ccc(/C(=N/O)NCCN(C)C)c(Oc2cccc3ccccc23)n1 72182722 JPOZSEQPANOLCM-UHFFFAOYSA-N 364.449 3.623 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(/C=C/C(=O)O)c(OC)cc1OC 587901195 VJNOHXSIYJFRTR-RMKNXTFCSA-N 372.804 3.863 30 1 FHEF N#Cc1cc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)ccc1O 587187806 KYMJTQDBXFQMLA-UHFFFAOYSA-N 350.122 3.848 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1Cl 587880670 XACPTAWXZLFTAK-UHFFFAOYSA-N 353.636 3.752 30 1 FHEF CC(=O)[C@H](CCC#N)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587734211 RDUNSNBYFVIJLL-PGQWDYDZSA-N 367.262 3.847 30 1 FHEF N#C[C@@H]1c2ccccc2C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587570567 JKUYKSRLOPIUQJ-MONBJTKQSA-N 369.376 3.956 30 1 FHEF COc1cc2c3c(c1)O[C@@H](c1cccn1-c1ccccc1C#N)[C@@H](C2)C3=O 587432221 VCARLNOTNMDPBT-KSFYIVLOSA-N 356.381 3.846 30 1 FHEF CN1CCC2(CC1)/C(=N/C1CCCCC1)NC(=S)N2c1ccccc1 5549738 JUMCMUOPECOMGQ-UHFFFAOYSA-N 356.539 3.577 30 1 FHEF CCOC(=O)c1cccc(-c2cccc(C[C@H]3O[C@@H]3[C@@H](C)[C@H](C)O)c2)c1 103192811 ODAMUZOWBAGWCD-VUEDXXQZSA-N 354.446 3.857 30 1 FHEF CCCCCC=CC(=O)C[C@H](O)CCc1cc(OC)c(O)c(OC)c1 2356542804 AFQTXIWMOYRWSJ-QGZVFWFLSA-N 350.455 3.799 30 1 FHEF C=C[C@](C)(O)CC[C@@H]1[C@]2(C)CC[C@H](C(C)(C)C(=O)O)[C@@]1(C)CC(=O)O2 238758241 HZYKGTTYJMLPRS-QPDGGIQXSA-N 352.471 3.553 30 1 FHEF CCCCN(CC)Cc1c(CC(C)C)nc2cc(/C=C/C(=O)NO)ccn12 143377611 QDFVQOVVUKEKOW-CMDGGOBGSA-N 372.513 3.673 30 1 FHEF COC1=C2C(C)(C)C(=O)CC[C@]2(C)c2c(c(O)c3cc(C)oc3c2O)C1=O 95911295 PFEXJRQTPJBQFN-OAQYLSRUSA-N 370.401 3.896 30 1 FHEF biogenic,in-vitro C=CC[C@@](C)(N)c1nc2c(Br)ccc(Br)c2[nH]1 587258023 UIRQLYUIPKEYTL-GFCCVEGCSA-N 359.065 3.838 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC2CC2)nc1 587887297 JOSGDGCPSPPXLE-UHFFFAOYSA-N 374.271 3.673 30 1 FHEF COC(=O)[C@H](C)C(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904172 DOTZLPXGHXYQCW-CYBMUJFWSA-N 356.805 3.740 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2cc(Cl)nc(C#N)c2[nH]1 587228645 VNQMYGYVSLBSPQ-UHFFFAOYSA-N 361.877 3.892 30 1 FHEF CC[C@@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2F)C1=O 13559369 PRMDHYGDRGQBII-HXUWFJFHSA-N 374.433 3.866 30 1 FHEF C[C@@H]1C/C=C\CC/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 14685015 FJVQHTGEXYKKBS-SIDQXBMPSA-N 350.798 3.704 30 1 FHEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@@H]1c1ccc(O)cc1 19898691 DSFPSLXHHMJFIV-ZMESVYRVSA-N 369.417 3.926 30 1 FHEF CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O 1857621668 NUWYGXQMGRSSGI-UHFFFAOYSA-N 364.445 3.753 30 1 FHEF N#Cc1cc2cc3c(cc2nc1SCC(=O)OC1CCCCC1)OCO3 1355171 XABIAOHIJHWXCN-UHFFFAOYSA-N 370.430 3.803 30 3 FHEF CCOc1cc2c(cc1O)C/C(=N\O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 26486423 XSKVNHVTCBKDBD-SAUTVSPZSA-N 359.466 3.838 30 1 FHEF C/C(=C\C(=O)[C@@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@@H]1O)C(C)C 27427920 CFWFJIRDZVFKJB-LYJSDNROSA-N 352.515 3.813 30 1 FHEF CC1=C[C@H](O)[C@H]2[C@@](OC(=O)c3ccc(O)cc3)(C(C)C)CC[C@]2(C)CC1=O 2356446755 QHOAEHNTVVCFHG-GWWHBBDRSA-N 372.461 3.640 30 1 FHEF CC(C)=C(C)CC(=O)[C@H](C)CCC[C@]1(C)O[C@@H]1CCC(=CCO)CO 2356513377 XOQOYSLEFSUUEO-HBGVWJBISA-N 352.515 3.957 30 1 FHEF CCCCCCCCCCC[C@@H](CCCO)C(=CC(=O)O)CNC(=N)N 2356774460 YAFOKKAXEYDSAE-KRWDZBQOSA-N 369.550 3.790 30 1 FHEF O=C1C=C(O)C(=O)C(c2c[nH]c3ccc(OCc4ccccc4)cc23)=C1O 36176174 FRLQVRFNRRCVIG-UHFFFAOYSA-N 361.353 3.610 30 1 FHEF C[Si](C)(C)C#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1 195200511 VYCJFAQMHAOGRT-UHFFFAOYSA-N 374.516 3.896 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(C2CCOCC2)N1 587733908 PVHSKCKECMREJY-PIGZYNQJSA-N 367.262 3.658 30 1 FHEF N#Cc1cc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)ccc1O 587188016 MMZRTIXGBSXLQZ-UHFFFAOYSA-N 365.348 3.583 30 1 FHEF CCOC(=O)c1cn2c(C)ccc(C#Cc3cc(Cl)ccc3OC)c2n1 587912780 NYVWWRNRCFIUSH-UHFFFAOYSA-N 368.820 3.881 30 1 FHEF Cn1ncc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587889040 USNUDLPDYHSQNN-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)c3cn[nH]c3)cc2)cc1 219234548 HVAYIHCYIXFOAZ-INIZCTEOSA-N 359.429 3.699 30 1 FHEF CC(C)C[C@H](NC(=O)c1ccccc1C1CCCCC1)C(=O)NCC#N 82065096 CPLIZXAOUIFNQH-IBGZPJMESA-N 355.482 3.519 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(-n2cc(C(=O)O)cn2)c1 587905418 SPZFXNPQMDNEDK-UHFFFAOYSA-N 352.777 3.632 30 1 FHEF CCCNC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc([N+](=O)[O-])c1 587904255 GRVRDLYMVJSZJS-UHFFFAOYSA-N 372.808 3.796 30 1 FHEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(CCO)cc3[nH]2)c1 587231063 RJPRWZLGIAJDFD-UHFFFAOYSA-N 369.428 3.643 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(OC)cc1OC 587900482 QBUMRYYSBPSRGO-UHFFFAOYSA-N 360.793 3.552 30 1 FHEF Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cn1 1772622519 FSBYYJXFKPTSOH-UHFFFAOYSA-N 362.408 3.997 30 1 FHEF N#Cc1ccc(OCc2ccsc2)cc1O[C@@H](C(=O)O)c1ccco1 13558028 JUOTWKICBKOZSZ-QGZVFWFLSA-N 355.371 3.996 30 1 FHEF C=CCc1cc(OC)c2c(c1)[C@H](O)C[C@H](c1ccc(OC)c(OC)c1)O2 1627650 GJEVPMOJBYGEEQ-SJLPKXTDSA-N 356.418 3.998 30 1 FHEF COc1cc(OC)c(OC)cc1/C=C/C(=O)c1c(OC)cccc1OC 29053036 XMAKVVCCDZSGKT-MDZDMXLPSA-N 358.390 3.626 30 1 FHEF CC/N=c1\c(N/C(O)=N/Cc2cccc(OC)c2)c(O)oc2ccccc12 103683793 XBQPZKNPICQPKJ-FXBPSFAMSA-N 367.405 3.594 30 1 FHEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](C)C=CCC(C)=CCC[C@@]3(C)O[C@H]3C[C@H]12 2356800708 RDMABEXMKUIFBC-PNIWEMOXSA-N 374.477 3.886 30 1 FHEF C[C@@H]1C[C@@H](C)CN(/C(=N\O)c2cccnc2OCc2ccccc2F)C1 72101580 DQTULFNFKILQSI-KCYHKGEQSA-N 357.429 3.913 30 1 FHEF COc1c2cc(c(O)c1OC)CCCCC(=O)/C=C\c1cc(O)c(O)c-2c1 40423148 AGEZNBLESOIPIM-FPLPWBNLSA-N 370.401 3.796 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 473245225 WULOIBNYBPVLMK-KILSKQAJSA-N 370.537 3.592 30 1 FHEF CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1ccccc1C#N 587870770 RAAPFHLPEBJWKZ-UHFFFAOYSA-N 365.364 3.679 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(CN2CCN(C)CC2)c1F 587916175 DXUNMRULJNRMAQ-UHFFFAOYSA-N 372.871 3.635 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnccc1I 587918077 ZNAFVWXXHYOYJT-UHFFFAOYSA-N 369.589 3.748 30 1 FHEF COc1ccc(Cl)cc1C#Cc1csc([C@H](NC2CC2)C(=O)O)c1 587918754 HNXIHBXTDWOZJC-KRWDZBQOSA-N 361.850 3.688 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccncc2)N1 587779483 SSIINSQRKGBHIH-GTNSWQLSSA-N 360.230 3.675 30 1 FHEF O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1C1CCCCC1 103275984 CABNQZGSSCOVCK-UHFFFAOYSA-N 359.223 3.786 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@@H]1C(C)=CCS1(=O)=O 2356660393 DZRBOYRYIIIJJU-HPUSYDDDSA-N 366.523 3.983 30 1 FHEF C=C(CC(=O)[C@H](C)CCC[C@]1(C)O[C@H]1CCC(=CCO)CO)C(C)C 2356660651 LECHPDAMCTWYFO-CZAAIQMYSA-N 352.515 3.813 30 1 FHEF C[C@@H]1Oc2ccccc2/C(=N/OCc2ccc(F)cc2)[C@@H]1n1ccnc1 66112720 CAINVOZRSZNEJY-KEVKDDMLSA-N 351.381 3.965 30 1 FHEF C/C=C(/C)C(=O)O[C@@H](CC=C(C)C)c1cc(O)c2c(c1O)C(=O)C=CC2=O 238731392 DODQKJXOVUQCBX-AVHYGJPMSA-N 370.401 3.940 30 1 FHEF N#Cc1ccc([C@@](O)(c2nccs2)C(F)(F)F)cc1C(F)(F)F 653909282 WTCVPHOYLWSKPM-LLVKDONJSA-N 352.259 3.832 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(N)ccc1OC1CCOCC1 587901488 FLLJCSVRTMPWSZ-UHFFFAOYSA-N 357.837 3.888 30 1 FHEF CC=C1C(=O)C[C@@H]2[C@@H]3CC[C@H](CC(=O)O)[C@](C)(CC(=O)O)[C@@H]3CC[C@@]12C 2356426080 OYIPETGGBDETFA-PMOJNTBYSA-N 362.466 3.920 30 1 FHEF CC1=CC(C)(C)N(C)c2ncc(/C=C/C(C)=C\C=N\N=C(/N)S)cc21 25974316 XGQBTCQWLNTEKB-GFUKNYIRSA-N 355.511 3.903 30 1 FHEF C[C@@H](CCC[C@@H](C)C(=O)O)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)CC3 2356620352 ODMZDQKUHYGKKN-KXYPOPSQSA-N 362.466 3.617 30 1 FHEF C=CC/N=c1\cc[nH]c2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12 71281253 WVUUYUBPRJLORS-UHFFFAOYSA-N 368.849 3.669 30 1 FHEF CCOc1ccc2/c(=N\N=C\c3ccc(OC)c(OC)c3)cc(C)[nH]c2c1 45202714 NJDATYCGOJKVRS-LPYMAVHISA-N 365.433 3.827 30 1 FHEF N/C(C[C@H](O)c1cccc2ccccc12)=N\N=C\c1ccc(F)cc1F 299823130 SLGGKLJVAASYEB-OGBFJMLUSA-N 353.372 3.933 30 1 FHEF C=CCc1cccc2nc(-c3cnn4cc(Br)cnc34)[nH]c12 587008540 MIJXUSGVMHZJJD-UHFFFAOYSA-N 354.211 3.764 30 1 FHEF N#Cc1ccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2c1 587030051 WGZPTYKTRAMHII-UHFFFAOYSA-N 356.414 3.956 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(OC(C)=O)ccc1OC(C)=O 587901854 WVIYUQSHEFKCBB-UHFFFAOYSA-N 358.777 3.599 30 1 FHEF CCN1CCC2(CC1)c1sc3nc(C)cc(C)c3c1OC(=N)[C@H]2C#N 169691479 KLHIBNADZMDSDY-CYBMUJFWSA-N 354.479 3.776 30 1 FHEF N#Cc1c(C(F)(F)F)cc(NCc2cnccn2)n2c1nc1ccccc12 1857667899 JAURRPVGOOARHI-UHFFFAOYSA-N 368.322 3.780 30 1 FHEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCCC5)C[C@@H]3N4)cc2)c1 100099664 YWFKGXNYKOCZTP-NUNAXRQHSA-N 371.484 3.682 30 1 FHEF COC[C@H](C)N/C(=N\O)c1ccc(Oc2cc(Cl)ccc2Cl)nc1 72100953 KUIPVJIZVLRABZ-JTQLQIEISA-N 370.236 3.941 30 1 FHEF O=C(CCCCCN1C(=O)c2ccccc2[C@H](F)c2ccccc21)NO 84710208 PBBKJSCOKMGZDV-IBGZPJMESA-N 356.397 3.772 30 1 FHEF Cc1cccnc1NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573637 SVMOCSXCJDIALC-UHFFFAOYSA-N 369.187 3.937 30 1 FHEF biogenic CC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880400 YYHICZYGSVKXOB-UHFFFAOYSA-N 360.240 3.906 30 1 FHEF COc1cc2c3c(c1)O[C@@H](c1cccn1-c1ccc(C#N)cc1)[C@@H](C2)C3=O 587432847 ZIKUOIGTRANKGZ-HTAPYJJXSA-N 356.381 3.846 30 1 FHEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)/C(=C\N(C)C)C(=O)c1ccccc12 962949178 PMMQSBQPSOMEMC-MPKUXOIASA-N 371.484 3.978 30 1 FHEF CC(C)c1nn(C)c2c1[C@H]([C@H](C#N)c1ccccc1Br)NCC2 962916144 IXZIONWQQIJQOS-ACJLOTCBSA-N 373.298 3.800 30 1 FHEF COc1cc(-c2noc(C)c2C#Cc2ccc(N)cc2)cc(OC)c1OC 12474270 CCBOHERYYOINCU-UHFFFAOYSA-N 364.401 3.658 30 3 FHEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(F)cc2)c2ccccc12 1857596845 BDHKNZLXADOCOG-UYAOXDASSA-N 351.377 3.591 30 1 FHEF C=CCn1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587763115 IBZOPXAUKBAPKJ-QGHHPUGFSA-N 364.262 3.903 30 1 FHEF CC(=O)[C@H](CCC#N)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587733531 OGJKTRDIKKIJHZ-SVKFGRERSA-N 367.262 3.847 30 1 FHEF COC(=O)c1cc(N)c(Cl)cc1C#Cc1cc(Cl)ccc1OC 587899570 AGBBUAPYICZECJ-UHFFFAOYSA-N 350.201 3.771 30 1 FHEF CC#CCCCCCCCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587956651 JDDWROAESCSUNH-UHFFFAOYSA-N 361.511 3.720 30 1 FHEF CC(=O)N[C@@H](Cc1nc2cc(C#N)cc(Cl)c2[nH]1)c1ccc(C)cc1 587205740 DWAUJEYMJBEWIN-INIZCTEOSA-N 352.825 3.816 30 1 FHEF Cc1cc(C#Cc2nc3cccc(Br)c3[nH]2)ccc1[N+](=O)[O-] 587262692 WIUAFFWSAKRDAY-UHFFFAOYSA-N 356.179 3.942 30 1 FHEF CC(=O)Nc1cccc(Cc2nc3cc(C#N)cc(Br)c3[nH]2)c1 587242222 JQQIMEUJUMUMJZ-UHFFFAOYSA-N 369.222 3.746 30 1 FHEF C#CCOc1cccc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962643579 XNMHDNVQCXNAMA-OYHNWAKOSA-N 351.446 3.682 30 1 FHEF CC(=O)O[C@H]1C[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]2CC[C@@H]3C[C@@]12[C@@H]1O[C@]13C 100780493 YSPZBZPFWJQSQN-LVKGIWRSSA-N 362.510 3.701 30 1 FHEF endogenous,in-man C=C1[C@H](OC(C)=O)[C@H](O)C[C@]2(C)[C@@H]1CCC(=C)[C@H]2CC(=O)c1ccoc1 199867277 ANFKYIPIGTUHKD-YCXYWVQESA-N 358.434 3.694 30 1 FHEF COc1ccc(COc2ccccc2/C=N/O[C@H]2CN3CCC2CC3)cc1 95592842 SSTBOBIKSBAGBU-DHNIJCFSSA-N 366.461 3.719 30 1 FHEF COc1cc2c3c(c1)O[C@](CCCC=O)(Cc1ccc(F)cc1)[C@@H](C2)C3=O 587427123 GYGNQSAEEHPOCI-PGRDOPGGSA-N 368.404 3.932 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2n[nH]cc2c1 587886983 YFYCDFUEDVMPJD-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF CCCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1OC 587903870 SBQVOWCITFQGFO-UHFFFAOYSA-N 357.837 3.897 30 1 FHEF CCOc1cc(C=O)c(C#Cc2cc(Cl)ccc2OC)cc1OC(C)=O 587900456 MLRRILQBSZLXQF-UHFFFAOYSA-N 372.804 3.885 30 1 FHEF CCN[C@@H](c1ccc(C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169350577 ZMKNDRNFQYKCIL-FQEVSTJZSA-N 354.417 3.662 30 1 FHEF Cc1c(C#N)ccc2c1[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2 168398986 GLINTZRCKYUHKH-PXNSSMCTSA-N 356.429 3.688 30 1 FHEF COC(=O)CCSC1=CC(=O)c2nc3ccccc3c3ccnc1c23 1650822 FLTGVUOYRKFJQK-UHFFFAOYSA-N 350.399 3.617 30 1 FHEF CCOC(=O)[C@H]1C(=O)C=C(NCCc2ccccc2)C[C@@H]1c1ccccc1 101706551 AFMKEASAROHZSR-IFMALSPDSA-N 363.457 3.639 30 1 FHEF CSc1ccc(Oc2cc(/C(=N/O)NC[C@@H]3CCCO3)ccn2)cc1 72184386 MRTRCEVEABOKSO-HNNXBMFYSA-N 359.451 3.500 30 1 FHEF CC(=O)Nc1ccc(-c2cccc([C@@H]3COC4(C=CC(=O)C=C4)O3)c2)cc1 96916834 UBOHILHAIHVHCJ-NRFANRHFSA-N 361.397 3.791 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2CO2)cc1 587883317 GGHZJHWOBFJXST-SFHVURJKSA-N 360.240 3.775 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)nc1C 587902971 SZHGPDOVKROTQL-UHFFFAOYSA-N 352.615 3.920 30 1 FHEF N#C[C@H](C(=O)O)[C@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc21 13494101 WQSLYTXYUKXSPX-HOCLYGCPSA-N 374.318 3.560 30 1 FHEF C=C1CCC[C@@]23OC4=C(C[C@]2(C)[C@@H](C)CC[C@@]13C)C(=O)C(NC)=CC4=O 1857638313 OIPOCCJXOOTKAV-ZTVIYSTHSA-N 355.478 3.837 30 1 FHEF CC1(C)COc2c(Cl)cc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2O1 103251553 OPVIMRICNKUKOR-BRWVUGGUSA-N 373.836 3.892 30 1 FHEF CN(/N=C(/c1ccccc1)c1cccc(C(=O)c2ccccc2)c1)C(N)=S 145516374 WZWOSKAWLSAHCD-GFMRDNFCSA-N 373.481 3.845 30 1 FHEF C=CCn1ncc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587762841 GKXOTRIMFHUBEK-DYZYQPBXSA-N 364.262 3.903 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(Cl)[nH]c1=N 587902682 LLMDIZIDHLLDJA-UHFFFAOYSA-N 372.049 3.972 30 1 FHEF O=c1[nH]c2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2[nH]1 13813171 YPIIDKJUZJKZGT-UHFFFAOYSA-N 359.473 3.553 30 1 FHEF Cn1c(C#N)ccc1-c1ccc2c(c1)[C@@](C)(c1cccs1)OCC(=O)N2 13984739 GTAVTWRIXVZPIC-FQEVSTJZSA-N 363.442 3.857 30 1 FHEF CC(C)Sc1sc(C(=O)O)c(-c2cc(O)c(O)c(O)c2)c1C#N 169329723 DGJOMQLSYQRKEP-UHFFFAOYSA-N 351.405 3.602 30 1 FHEF C[C@@H](c1ccccc1)N1CC(=O)C2=C(C1)OC(=N)[C@@H](C#N)[C@H]2c1ccccc1 169728024 QBBREKCMHWZDRU-UQASEVPWSA-N 371.440 3.817 30 1 FHEF C=C(C)[C@@H](CO)c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2 1857755174 VGRRRJVTFBDYHR-OAHLLOKOSA-N 370.401 3.824 30 1 FHEF CC(=O)OC[C@@H]1CC[C@]2(C)C(C)=CC(=O)C[C@H]2[C@@]1(C)CCC1=CCOC1=O 2356574564 FCMMTMZFACYHCP-GWWHBBDRSA-N 374.477 3.771 30 1 FHEF CC[C@H](C)NC(=O)c1cnc(N[C@H](C)CC)nc1-c1ccc(C#N)cc1 82158843 GHODMJAOZYBSIO-UONOGXRCSA-N 351.454 3.754 30 1 FHEF N#Cc1cccc(OCc2cc(=O)n3c(-c4ccccc4)csc3n2)c1 621429874 CHZKZHSDROQJCO-UHFFFAOYSA-N 359.410 3.874 30 1 FHEF COc1ccc2c(c1)/C(=C\c1cc(OC)c(OC)c(OC)c1)C(=O)CC2 95574255 VZEAHISUVMTYPJ-RQZCQDPDSA-N 354.402 3.777 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(OC(F)F)cc1)O2 587381640 HLNTZZGBCRKJSL-LJQANCHMSA-N 358.344 3.953 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2ccccn2)N1 587768370 CQMMDNPLEOVJLW-PGQWDYDZSA-N 363.230 3.541 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1/C=C/C(=O)O)OCO2 587908145 UTRRSNBRTCTLTI-QPJJXVBHSA-N 356.761 3.575 30 1 FHEF CCCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2OC)cc1C#N 205076135 GAKBHRRNMORMDG-UHFFFAOYSA-N 371.437 3.836 30 1 FHEF COC(=O)C=C1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 1857611657 MVLYYRYIEZOWIZ-HMNPXLOQSA-N 356.462 3.797 30 1 FHEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)cc4)CC3)c2c1 13582498 CSGIPYRFITVHEP-UHFFFAOYSA-N 374.488 3.890 30 1 FHEF O=C1C(Nc2ccc(Cl)cc2)=C(Cl)C(=O)c2sc(CO)cc21 28520488 MWYDDJSEHUCCJU-UHFFFAOYSA-N 354.214 3.835 30 1 FHEF CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCCC2)CN2CCC1CC2 29047338 OIVUQKJVYIDTLN-RPWUZVMVSA-N 367.533 3.959 30 1 FHEF COC(=O)c1c(C)nc(OC)c(C#N)c1-c1ccc(C(F)(F)F)cc1 82158418 KHNBONLCAPZTEH-UHFFFAOYSA-N 350.296 3.743 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c2c(=N)[nH]c(Cl)nc12 587911791 RNVDOCHITKHGIC-UHFFFAOYSA-N 374.227 3.766 30 1 FHEF C[C@H](c1nc2cc(C#N)cc(Br)c2[nH]1)n1cc(Cl)cn1 587078992 DKYJQBDXYSPLJL-SSDOTTSWSA-N 350.607 3.656 30 1 FHEF Cc1c(NC(N)=O)cccc1-c1nc2cc(C#N)cc(Br)c2[nH]1 587240083 QXBUHSKZWQKNRF-UHFFFAOYSA-N 370.210 3.663 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(O)c1F 587893824 FZHPKIWTYGBHFP-UHFFFAOYSA-N 352.192 3.549 30 1 FHEF C=CC[C@H]1C[C@]2([C@H](C)Cc3cc(F)c(OC)cc3F)OCOC2=CC1=O 1857575041 HBZILKFBVZHWIS-MTJIALIYSA-N 364.388 3.944 30 1 FHEF COc1ccc([C@@]2(C#N)C[C@@H]3C[C@H](C(=O)O)C[C@@H]3C2)cc1OCC1CC1 100751803 GZVHGBGPVKLJDQ-DOOXAVABSA-N 355.434 3.766 30 1 FHEF C=C1C[C@H](c2ccc(NC(=N)N)cc2)C/C(=C\I)O1 29210548 ZDBMXZMACMIAOY-ZWSXMNCCSA-N 369.206 3.676 30 1 FHEF CC(C)Nc1nc(-c2ccc(C(C)(C)C#N)cc2)cc2ncn(C)c(=O)c12 115625257 CRTWVDCOUCGBAY-UHFFFAOYSA-N 361.449 3.617 30 1 FHEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](n3ccnc3)C[C@@H]12 653886004 TYOXIARGQUYXDO-ZWZXKMJASA-N 350.462 3.911 30 1 FHEF C#CCOc1cccc(Cl)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421501 MRAZCXKDRAOVQU-XCLFUZPHSA-N 354.789 3.849 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@@H]3COc4ccccc4O3)nc2c1 586918013 ZVAUARMZBZOWRZ-AWEZNQCLSA-N 356.179 3.710 30 1 FHEF N#Cc1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1 103255708 VSQFNTOUYWWNJN-UHFFFAOYSA-N 365.462 3.924 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C=Cc1ccccc12 587828695 PKELLZWZBJYWSI-WYRIXSBYSA-N 372.237 3.962 30 1 FHEF COC(=O)c1nc(Cl)c(C#Cc2cc(Cl)ccc2OC)cc1F 587916534 LWRJEHQGRCMYNO-UHFFFAOYSA-N 354.164 3.723 30 1 FHEF Cc1cc(C#Cc2nc3c(C)c(Br)cnc3[nH]2)ccc1[N+](=O)[O-] 587262420 RSIZXZYJWODGLC-UHFFFAOYSA-N 371.194 3.645 30 1 FHEF C#CCn1cccc1[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962623551 CZJLDEOFPKHFIW-WIOPSUGQSA-N 367.496 3.958 30 1 FHEF COc1cc(OC)c(C(=O)/C=C/c2c(OC)cccc2OC)c(OC)c1 29053880 TWGHGSMTZPYUBP-MDZDMXLPSA-N 358.390 3.626 30 1 FHEF CCC=CC[C@H](O)C(=O)C=CC=CC=CC=C[C@@H](O)CC=CCCC(=O)O 2356339964 CTWAHHIYDLSAPS-UXHICEINSA-N 374.477 3.670 30 1 FHEF CC(C)=CCC/C(C)=C/[C@H]1C[C@](C)(O)[C@H](CC2=C(O)[C@@H](O)CCC2=O)O1 238743998 AGIQMOPLGHERJR-RIJWSAHBSA-N 364.482 3.514 30 1 FHEF O[C@@H](CNC1CCCCC1)CON=C1CCSc2c(Cl)cccc21 254071175 QSXLOGLVOHQEID-AWEZNQCLSA-N 368.930 3.840 30 3 FHEF COc1cc([C@H](CC=C(C)C)OC)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299831199 NSOQIJXCYSIXRU-ATIGRPJRSA-N 360.410 3.674 30 1 FHEF O=Cc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893963 MAOMRVXMAWFIRG-UHFFFAOYSA-N 364.203 3.655 30 1 FHEF COc1ccc(CCc2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1 200821581 YEYWKCZXGBBFGE-UHFFFAOYSA-N 362.385 3.547 30 1 FHEF C/C(=N\NC(=S)Nc1ccc(F)cc1F)c1cc2ccccc2oc1=O 1857575504 AVWRWZZSEIFYMT-LSHDLFTRSA-N 373.384 3.782 30 1 FHEF COC(=O)[C@H]1[C@@H](c2ccc(C#Cc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C 100921472 AJNSXFPWDVDTMJ-ODAXIHTASA-N 359.469 3.826 30 1 FHEF C[C@H](O)CCC[C@H](O)C=CC1=C(CCCCCCC(=O)O)C(=O)CC1 2356752110 DWVUWBBXUQKSAO-RDJZCZTQSA-N 352.471 3.539 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2cccc(C(=O)OC)c2[nH]1 587228077 IAFRMEOGWDQVPN-UHFFFAOYSA-N 359.470 3.759 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(F)cc2c(O)cc(C(=O)O)nc12 587917609 NDDSJCRJWJMYPR-UHFFFAOYSA-N 371.751 3.840 30 1 FHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCC[C@H](C)C3)cc2)nc1C 1857592495 SXAPZIIIDLEMJO-VGYZFNDPSA-N 370.526 3.562 30 1 FHEF C=CC(=O)Nc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 1857763991 RVODBXGOBNAMGC-IZZDOVSWSA-N 367.401 3.733 30 1 FHEF C=C1CC[C@@H](C(=O)O)[C@@](C)(CC(=O)c2ccoc2)CC=CC=C1C(=O)O 2356425827 SUKURVICCOAGDP-OXJNMPFZSA-N 358.390 3.867 30 1 FHEF CCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccc(O)cc1 104116122 AEDKOUBRMLKBIG-HVESIFNPSA-N 371.441 3.831 30 1 FHEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cccc(F)c1 101718402 OLEQHARKFQIMPD-MFOYZWKCSA-N 369.348 3.547 30 1 FHEF CC(C)[C@H]1[C@H]2C[C@@]3(C)O[C@@H]3[C@@H]2C[C@@](C)(O)C[C@H]1OC(=O)c1ccc(O)cc1 2356571316 OAAGMUNVGZQOOT-BDUSWKNQSA-N 374.477 3.528 30 1 FHEF C=CCO[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]12 2356818880 DXIKKZYSWIUQQT-LEWJYISDSA-N 374.440 3.595 30 1 FHEF CCO/N=C(\CCN1CCN(c2ccccc2C#N)CC1)c1ccccc1 96316497 ZIILEXADMQOPGL-DARPEHSRSA-N 362.477 3.511 30 1 FHEF COc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)c(Cl)c1)C2=O 299859986 ISNHMCKIKZOYAT-ODLFYWEKSA-N 373.836 3.905 30 1 FHEF CC(=O)c1csc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897728 QZBXGYBWYNWLEN-UHFFFAOYSA-N 366.269 3.968 30 1 FHEF Cc1[nH]c(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 587880502 OOGFMGIJRTXCKY-UHFFFAOYSA-N 360.244 3.520 30 1 FHEF CC1=C(CC(=O)NO)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 13888114 XVRYTKWXGRLHNF-XWZNCCASSA-N 371.433 3.786 30 1 FHEF CCCCCCCCCCOc1cc(C(=O)NCCO)ccc1OC 1857749977 BPASQSCNZXZHQO-UHFFFAOYSA-N 351.487 3.937 30 1 FHEF CCc1ccc(/C(C)=N/OCc2ccccc2[C@@H](OC)C(=O)NC)cc1 103175701 YPIKIMCJDGMFOJ-KMUCBOENSA-N 354.450 3.623 30 1 FHEF C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@H](c1ccc3c(c1)OCO3)[C@H]2C 28539694 SSPDVRMNHFFRCE-JDEKTIPCSA-N 372.417 3.531 30 1 FHEF C=CC[C@H]1C[C@]2(CC=C(C)COC(=O)c3ccccc3)OCOC2=CC1=O 2356471034 IWDSEBFYBFZXFE-AVRDEDQJSA-N 368.429 3.972 30 1 FHEF C=C1CC[C@@H]2C(=C)[C@H](O)[C@H](OC(C)=O)C[C@]2(C)[C@H]1CC(=O)c1ccoc1 2356664937 OFNYKPBYAASVJA-RKNHFHLDSA-N 358.434 3.694 30 1 FHEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@@]2(COC(=O)[C@H](C)CC)CC1 2356684190 MPMPLEDZOKHDDC-KALAIVBUSA-N 364.482 3.969 30 1 FHEF C/C=C(\C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 33831177 ZGQONWTUIANWFM-QJXUFPCYSA-N 370.401 3.638 30 1 FHEF biogenic,in-vitro O=C(CCCCCCNC(=O)/C(=C\c1ccccc1)c1ccccc1)NO 96167591 MUZGPCWQKJHVLR-JZJYNLBNSA-N 366.461 3.799 30 1 FHEF Cn1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2n1 587888610 OPPXZKFOEOOZDA-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccccc2[N+](=O)[O-])c1 587909291 ODOMKXOVGZYBBE-UHFFFAOYSA-N 353.765 3.842 30 1 FHEF Cc1cc(F)nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896278 PCJZFKHTBQFIOF-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF N#Cc1cnn(-c2ncnc3cc(-c4ccc(Cl)cc4)sc23)c1N 958064455 ZMSBUMSZDGRAFA-UHFFFAOYSA-N 352.810 3.651 30 1 FHEF CC(=O)/C(=C\c1ccccc1O)C(=O)Nc1sc2c(c1C#N)CCCC2 205227427 WYSFFFLWYFQBQQ-XNTDXEJSSA-N 366.442 3.815 30 1 FHEF CO/C(O)=C1\C(C)=NC(C)=C(C(C)=O)[C@@H]1c1cccc(-n2ccnc2)c1 13833141 FRVBKZVCEMKYGW-WOOAAIBNSA-N 351.406 3.709 30 1 FHEF CC(C)OC(=O)N1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F 14943943 YPFJUJJILDYKPD-KRWDZBQOSA-N 366.339 3.705 30 1 FHEF C#CCOc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(OCC#C)c1 1857633573 KTEFGRYBLUTPBU-KPKJPENVSA-N 361.353 3.515 30 1 FHEF CC(=O)O[C@@H]1CC[C@](C)(CO)[C@@H]2CC=C3C[C@H](C(C)C)C(=O)C=C3[C@@]21C 2356429930 AOAMSSVEGHJUFC-CLMCDVRKSA-N 360.494 3.835 30 1 FHEF C=CC[C@]1([C@H](C)C(=O)c2ccc(OC)c(OC)c2)C[C@H](OC)C=CC1=O 2356506810 QAEMYCJMFNDALC-IUSZMWJPSA-N 358.434 3.629 30 1 FHEF Cc1nn(C)c(C)c1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1 73311815 BFGMQGPZOKNHIO-UHFFFAOYSA-N 355.401 3.891 30 1 FHEF CNC(=O)c1cnc(N)c2cc(-c3ccc(C(C)(C)C#N)cc3)sc12 73219009 XISWHQQHCZRLLC-UHFFFAOYSA-N 350.447 3.706 30 1 FHEF COC1=C2C(C)(C)CCC[C@@]2(C)c2c(O)c3c(c(O)c2C1=O)C[C@H](C)O3 13430840 FBDAERVDYDGZHU-CWKPULSASA-N 358.434 3.986 30 1 FHEF biogenic O=C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351815 HFUUVHNPIPCGIE-UNMCSNQZSA-N 362.356 3.985 30 1 FHEF Cc1c(F)cncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896365 RFWPQBNYQRSXLX-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@@H]3C[C@@H](O)c4ccccc43)nc2c1 586900533 CUQPJXXSHADRBX-IUODEOHRSA-N 354.207 3.766 30 1 FHEF C[C@@H]1CC[C@@H](C(C)(C)S)[C@]2(C1)N[C@H](C(=O)O)Cc1cccc(F)c12 962899906 OTLZSMAPOILSCP-DBWSCCJJSA-N 351.487 3.765 30 1 FHEF N#Cc1cccc(NC(=O)NCCN2CCC(Cc3ccccc3)CC2)c1 13443455 XUWJPTFGWKOYSP-UHFFFAOYSA-N 362.477 3.634 30 1 FHEF Cc1nccc(-c2ccc(C(F)(F)F)nc2)c1C#Cc1ccc(N)nc1 202387973 JRNREDKXBRDWLD-UHFFFAOYSA-N 354.335 3.848 30 1 FHEF CC(C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)N1C=Cc2ccccc2[C@@H]1C#N 4127058 UWFUQBJWSJTGPZ-FHWLQOOXSA-N 350.418 3.598 30 1 FHEF O=C(O)c1ccc(/N=C2/C(Cl)=C(O)O[C@H]2OC(=O)c2ccccc2)cc1 104089814 FIPZKZRTNHNAPM-WRDGEJPTSA-N 373.748 3.637 30 1 FHEF CC1=C(O)[C@@](C)(Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)SC1=O 101146104 KTBOOMBVZWRZQS-HXUWFJFHSA-N 353.443 3.859 30 1 FHEF C[C@]12C=CC(=O)C(Cl)=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O 2356866684 WGVLKKXLCOUHPO-VRHUIZLCSA-N 350.886 3.583 30 1 FHEF CCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)CCCC 143598513 YIPFUXZLQYMKCV-ZHACJKMWSA-N 372.513 3.818 30 1 FHEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccccc2c1=O 96901722 PQIQKQJWCWHBAB-DTBMRADHSA-N 365.385 3.774 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1CN1CCN(C)CC1 587914615 FDVRQLGMIIGUJC-UHFFFAOYSA-N 372.871 3.635 30 1 FHEF Cc1c[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1ccc4ccccc4c1)C3=CC2=O 27655964 JZSFLKSDKOKLKC-HXOBKFHXSA-N 354.409 3.970 30 1 FHEF C[C@H]1CC[C@@]2(C1)N=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1 64631665 HULJMBBIVDHUSK-YUNKPMOVSA-N 350.422 3.765 30 1 FHEF C#CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1 82153182 RCMSNLZSOKIMRL-UHFFFAOYSA-N 363.439 3.597 30 1 FHEF CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1F)C(=O)c1ccc(C#N)cc1 84688687 JGPICCTXSJGRDH-QGZVFWFLSA-N 358.800 3.988 30 1 FHEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C#N)CC(C)(C)C 82064979 CCXNLEXTCYQNQI-MSOLQXFVSA-N 373.497 3.772 30 1 FHEF C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1[C@@H](O)C3 238731617 MHLLQZNUUWWGSR-KCUYXKLPSA-N 360.494 3.667 30 1 FHEF N#Cc1ccc(Cn2cc(C(=O)O)c(=O)c3cccc(C(F)(F)F)c32)cc1 96934459 MHLDIEGTEBFSEK-UHFFFAOYSA-N 372.302 3.638 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(Br)sc1C(=O)O 587920549 HMJAVTLCMDHNRE-UHFFFAOYSA-N 372.627 3.666 30 1 FHEF CCOC(=O)[C@@]1(CCCCCC#N)NCC(C)(C)c2cc3c(cc21)OCO3 963390612 LLTUASLBDAREKB-NRFANRHFSA-N 372.465 3.529 30 1 FHEF CCOC(=O)c1sc(N/N=C(\C)c2cc3ccccc3oc2=O)nc1C 1857577793 JSHDYEXNDADUEW-KEBDBYFISA-N 371.418 3.571 30 1 FHEF N#Cc1ccccc1-c1nnc(-c2ccc(/C=C3\SC(=O)NC3=O)cc2)o1 1857579317 RNKWPRFPGLMKGS-DHDCSXOGSA-N 374.381 3.599 30 1 FHEF C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CCC=C(C)[C@@H](OC(=O)CC(C)=CC)C[C@H]12 2356421976 ASELCIPDGVTGCJ-DKCCPGLUSA-N 360.450 3.640 30 1 FHEF CC(=O)OC[C@]1(O)C[C@]23CC[C@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100784188 FCHGRGOUMXZTFS-GPNQSEPASA-N 362.510 3.892 30 1 FHEF endogenous,in-man CC=C(C)C(=O)O[C@H](COC(C)=O)COC(=O)CCCCCCCC 2356483293 IAJAAIVOTUGIRS-QGZVFWFLSA-N 356.459 3.721 30 1 FHEF CCCSC[C@](O)(C(=O)Nc1ccc(C#N)c(Cl)c1)C(F)(F)F 28109776 CPIFJLNOJCZTCW-ZDUSSCGKSA-N 366.792 3.587 30 1 FHEF COc1cc([C@H](O)[C@H]2CCCC3=CC(=O)CC[C@]32C)cc(OC)c1OC 28365064 WMYJJHVDABWXST-LKUPVBHCSA-N 360.450 3.842 30 1 FHEF N/C(=N\O)c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1 28563997 RRQDQBVVMFQWPC-UHFFFAOYSA-N 355.401 3.900 30 1 FHEF CC=CC1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H](C(=O)CCCCC)[C@H]3C2=CO1 2356601204 NUJXNRMLMKAJSY-SBHAEUEKSA-N 356.418 3.567 30 1 FHEF COc1ccc2cc(-c3cn(CCCCCCC(=O)NO)nn3)ccc2c1 40404938 GCNGIUZJTVNRTP-UHFFFAOYSA-N 368.437 3.563 30 1 FHEF CCCCC(=O)C1=C[C@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@@H]3C1 299809527 VHWLVTFNNRYYCX-SLHLXQHXSA-N 367.489 3.660 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cnc1Br 587910731 PWARYZXHUWUDIO-UHFFFAOYSA-N 367.586 3.814 30 1 FHEF COc1cc2c3c(c1)O[C@@](CC#N)(c1c[nH]c4ccc(OC)cc14)[C@@H](C2)C3=O 587437452 FTZRDEWJJHQBDY-KSFYIVLOSA-N 374.396 3.742 30 1 FHEF O=C1C=CN(S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2cccs2)C1 206062351 OXTNYPCMMYCDLB-AWEZNQCLSA-N 353.852 3.620 30 3 FHEF COc1ccc2c(c1)c(=O)c1ccccc1n2C/C(O)=N/c1ccccn1 3913467 JKIJGMUWUTZJFZ-UHFFFAOYSA-N 359.385 3.847 30 1 FHEF C=CCNC(=O)C1(N(CC(C)(C)C)C(=O)c2cccnc2)CCCCC1 28953305 QHEWYLZLKSYTFQ-UHFFFAOYSA-N 357.498 3.575 30 1 FHEF C/C(=C/CO)CC[C@H]1O[C@]1(CO)CC/C=C(\C)C(=O)/C=C(\C)C(C)C 523042020 CDPZDLBKOHQMJN-KUUPUDORSA-N 350.499 3.733 30 1 FHEF biogenic C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(OCC)OCC 587875087 OGSRCGPMEVYBBX-UHFFFAOYSA-N 370.276 3.611 30 1 FHEF N#CCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880365 XYZZEZWKFWIKFJ-UHFFFAOYSA-N 357.240 3.770 30 1 FHEF CC(C)[C@@H]1C=C[C@](C)(O)CCC[C@]2(C)O[C@@H]2[C@@H]1OC(=O)c1ccc(O)cc1 2356620285 MCAPPIGAISUYCT-UWRIJYQHSA-N 374.477 3.838 30 1 FHEF CCOc1ccccc1-c1cc(-c2ccc3c(c2)OCO3)[nH]c(=O)c1C#N 45259639 QDVPLEMWKHCJCY-UHFFFAOYSA-N 360.369 3.708 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C=NCC2 587884249 GYJDPODASQFSMO-UHFFFAOYSA-N 371.267 3.679 30 1 FHEF Cc1c(Cl)ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c12 587262052 MZRFBZVXHNGARK-UHFFFAOYSA-N 357.753 3.581 30 1 FHEF Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1N 5930709 BNBHRFGMJAMOPS-UHFFFAOYSA-N 356.389 3.955 30 1 FHEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(OC(F)(F)F)cc1 2356299346 GYURYUPRUBDRRG-VNHYZAJKSA-N 369.387 3.603 30 1 FHEF CCOC(=O)N(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 26018171 JZYLFWXOYOZUTA-RBUKOAKNSA-N 366.417 3.794 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=NNC(N)=S)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2356697678 YSALUCJHTGLMGQ-YHWDKNDYSA-N 363.571 3.579 30 1 FHEF CC(=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O)C(=O)O 2356720255 VBPRIRXBMCHFDW-KGTFQEQRSA-N 360.450 3.537 30 1 FHEF C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 77913605 JHVIIDLZSOMCBJ-MPITXTFFSA-N 360.494 3.970 30 1 FHEF in-vitro C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](O)/C=C(\C)CC/C=C(\C)C[C@H](OC(C)=O)[C@H]12 137682977 ISGQPXKSBWMSAH-HPSRFADGSA-N 374.477 3.790 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N)c(C#N)c2)N1 587745308 FFTWCKFLJMLNCB-HUTHGQBESA-N 360.230 3.666 30 1 FHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCC[C@@H](C)C3)cc2)nc1C 1857592494 SXAPZIIIDLEMJO-JYJQVCSASA-N 370.526 3.562 30 1 FHEF C=CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)sc2c1 1857610847 GWKJDZLVBAOSAQ-UHFFFAOYSA-N 367.430 3.995 30 1 FHEF CC1=C(C(=O)OCc2ccccn2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1 1857653339 GRSAOHJWKOYDEW-OAQYLSRUSA-N 374.440 3.793 30 1 FHEF CCC(=O)O[C@@H]1C[C@H](C)[C@@H]2CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O 2356632109 FRKUVKGUKRMCGL-YURQEKFMSA-N 350.455 3.602 30 1 FHEF COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2C 49066689 VNPYFCSEKVNGCJ-NVMNQCDNSA-N 351.358 3.523 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(O)[nH]c2c1 587885757 SLIGFWWWVFBBMA-UHFFFAOYSA-N 373.239 3.891 30 1 FHEF CC1=C(CCCCNC(=O)OC(C)(C)C)C(=O)c2c(O)cccc2C1=O 13861908 FBCOVARLZYENPQ-UHFFFAOYSA-N 359.422 3.783 30 1 FHEF CC(C)c1ccc([C@@H](C)SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1 13912081 VWTTZNYOLWVZMX-IOASZLSFSA-N 369.552 3.740 30 1 FHEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](C[C@@H](O)C[C@H]2C)[C@@H](OC(=O)C=C(C)CC)[C@@H]1O 2356413019 KLNGKMLEONBTFG-IANXBKLKSA-N 350.499 3.625 30 1 FHEF Cn1cnc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587889009 PUBUYOLYRZNSTG-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@]4(C)CCC(=O)O[C@@]42C[C@H]1C[C@H]3OC(C)=O 2356332502 GTSBYDSLDSOPCU-SQXXJVNJSA-N 372.461 3.522 30 1 FHEF C=C(C)CC=C[C@H](O)[C@H](C)CC(C)=CC(=C)[C@H](C)C[C@H](O)C[C@@H](O)CO 2356789979 DZALAFQCFRQMCW-BDHVOXNPSA-N 366.542 3.529 30 1 FHEF Cc1ccc(/C(=N/O)N2CCCc3ccccc32)c(OCc2ccccn2)n1 72186440 XXXSXURVBPQTPC-DAFNUICNSA-N 374.444 3.953 30 1 FHEF C/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(=O)CCCCC)[C@@H]3C2=CO1 142404431 NUJXNRMLMKAJSY-DTRPWHIGSA-N 356.418 3.567 30 1 FHEF COC(=O)[C@@]1(C)CCC[C@]2(C)C3=C(C(=O)C[C@@H]12)[C@@H](C)/C(=C\C(=O)O)CC3 238785831 MXBJRQDLEDJIBA-BWWLCWJNSA-N 360.450 3.682 30 1 FHEF Clc1ccccc1C#Cc1n[nH]c2ccnc(OC3CCOCC3)c12 146895365 UVTZIRKHJSUHJX-UHFFFAOYSA-N 353.809 3.569 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(N)c(OCc2ccccc2)n1 587910801 SWSLWQNOCGDZME-UHFFFAOYSA-N 365.820 3.700 30 1 FHEF COc1ccc(C=O)cc1-c1nc2cc(C#N)cc(Br)c2[nH]1 587785792 CMSKQYOAQWDMPY-UHFFFAOYSA-N 356.179 3.685 30 1 FHEF C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(/C)CC/C=C(\C)C[C@H](O)[C@H]12 169291006 ZDQJJRBIBRHMDH-UPIVPIADSA-N 374.477 3.790 30 1 FHEF C/C1=C/C[C@@H](OC(=O)c2ccc(O)cc2)[C@@]2(C)O[C@@H]2[C@@H](O)C(C)(C)CCC1 169692872 COLZFHHJCUTTAF-DFUVBLBYSA-N 374.477 3.983 30 1 FHEF COC(=O)[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C 100921470 AJNSXFPWDVDTMJ-SSGKUCQKSA-N 359.469 3.826 30 1 FHEF CC(NCCCNC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356737229 FBLKFIJYOFNCEN-YQMDMEMYSA-N 370.537 3.594 30 1 FHEF C=CCO[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]12 2356818883 DXIKKZYSWIUQQT-SFTDATJTSA-N 374.440 3.595 30 1 FHEF N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(N)=O)cc3)C2=O)cc1 34689186 BWVHRWKRSPMRHO-AXPXABNXSA-N 373.456 3.680 30 1 FHEF C=C(C)[C@H](CCC1=C[C@H](CC(C)=O)OC1=O)[C@H](O)c1oc(C(C)=O)cc1C 40980514 AWDFNUWVFUYNTR-LNLFQRSKSA-N 374.433 3.627 30 1 FHEF CCc1cnc(N2[C@H](C#N)[C@H](c3ccc(C#CC(C)C)cc3)[C@@H]2CO)s1 95898318 DBBLKINRPPNEJI-AABGKKOBSA-N 365.502 3.570 30 1 FHEF CCCCCCCCCCCCC(=O)[C@]1(O)C(=O)C=C[C@@H]1OC(C)=O 85584390 NTQWRCCBLDPDFL-PMACEKPBSA-N 352.471 3.668 30 1 FHEF biogenic C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccco2)([C@@H](F)C#N)N1 587719363 LBNVKYBQQHMXLP-WKFLNTIRSA-N 367.193 3.821 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(C(=O)O)c(C(F)(F)F)c1 587913667 BKPNFCSMCBIGHV-UHFFFAOYSA-N 355.699 3.860 30 1 FHEF N#Cc1cc2nc([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2cc1C#N 587080538 QGAAWVHUAKJPIU-OAHLLOKOSA-N 360.808 3.683 30 1 FHEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c1F 587894373 GZIZTRBYTCPRCY-UHFFFAOYSA-N 369.198 3.564 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C#N)c2O)N1 587731967 JUBMPPYQDHJWFZ-JDNHERCYSA-N 361.214 3.789 30 1 FHEF N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1 1488254 BYARTTHGWGIRGS-UHFFFAOYSA-N 371.231 3.967 30 1 FHEF aggregator COc1ccc2[nH]c3c(=O)n(N=C[C@@H]4[C@@H](C)C=C(C)C[C@@H]4C)cnc3c2c1 2356438063 QTBQTTBAAXXJAQ-GRDNDAEWSA-N 364.449 3.959 30 1 FHEF COc1cc(C(=O)/C(C)=C/c2ccc3c(c2)OCO3)cc(OC)c1OC 26002318 QAIZVRXELIUDMQ-KPKJPENVSA-N 356.374 3.727 30 1 FHEF CCc1cc([C@@](C#CC2CC2)(OCC2CC2)C(F)(F)F)c(=O)[nH]c1C 26836257 DWVSHPRSOSSELY-GOSISDBHSA-N 353.384 3.843 30 1 FHEF COc1cc([C@@H](O)[C@@H]2CCCC3=CC(=O)CC[C@@]32C)cc(OC)c1OC 40533372 WMYJJHVDABWXST-SCWSEQNSSA-N 360.450 3.842 30 1 FHEF CS(=O)(=O)c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586903274 NNTQSEFJUFLNJF-UHFFFAOYSA-N 362.410 3.626 30 1 FHEF O=Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894028 PJPPIZPIBFNAAK-UHFFFAOYSA-N 364.203 3.655 30 1 FHEF C=CCn1ncc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587581759 MITUTTDDOHLXDP-NQIIRXRSSA-N 362.385 3.786 30 1 FHEF COc1ccc2c(/C=C(\C)C(=O)c3cc(OC)nc(OC)c3)c[nH]c2c1 1857561285 ZOFGLUHCPUUMJS-KPKJPENVSA-N 352.390 3.875 30 1 FHEF Cc1ccc(-c2ccccc2/C=N/OCCN2CC[C@@H](C(=O)O)C2)c(C)c1 1857585762 DOJKYZMCGHXJNC-IXOWOOARSA-N 366.461 3.727 30 1 FHEF COc1ccc([C@H](CC(=O)O)C2=C(C)C(=O)c3ccccc3C2=O)cc1 103100858 LSGGLAYFGMRQAW-KRWDZBQOSA-N 350.370 3.649 30 1 FHEF C/C(=N\OCc1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O 27752861 KJFZTOUGJRYTMF-HYARGMPZSA-N 350.374 3.791 30 1 FHEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccccn2)no1)NO 28701792 KDXBRWVKVPDDHA-OAHLLOKOSA-N 358.442 3.861 30 1 FHEF C=C1CCC=C(C(=O)O)C[C@H](OC(=O)CC(C)C)CC(C)(C)C[C@H]1O 2356755542 UOHKYYOYRPLGHM-DLBZAZTESA-N 352.471 3.863 30 1 FHEF CC(=O)O[C@H]1C=CC(=O)C2=CCCC3(Oc4cccc5cccc(c45)O3)[C@@H]21 2356829386 IXWSRRUXXCNCOB-FPOVZHCZSA-N 362.381 3.714 30 1 FHEF CCCCCCCC/C=C1\C[C@@H]([C@H](CO)OC(=O)CC(C)C)OC1=O 38156372 JRWOBMZCPLANAH-BVVDNCSCSA-N 354.487 3.929 30 1 FHEF CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(-c2cccc(F)c2)cc1 653796711 XVHAOXMAFUVEGM-MRXNPFEDSA-N 360.385 3.564 30 1 FHEF C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)OC(C)(C)C 587875666 ZBLRSZGEOOZLEM-UHFFFAOYSA-N 368.260 3.553 30 1 FHEF C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3cnco3)ncn1-2 1772606451 HIRCSKJASDNSMO-UHFFFAOYSA-N 368.371 3.999 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3ccncc3)[C@H](C)[C@@H]21 1772614634 BIEVTSNHEOIGKQ-LRHPVOMNSA-N 355.434 3.551 30 1 FHEF O=C1C=C/C(=C/c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)C=C1O 15961969 RQFFMZXORINIAA-SQFISAMPSA-N 356.381 3.797 30 3 FHEF CCN(CC)c1ccc2c(c1)Nc1cc(=C(C#N)C#N)c3ccccc3c1=N2 1622512 KQBJTVLRHKGHJQ-UHFFFAOYSA-N 365.440 3.892 30 1 FHEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@]4(C)CCC(=O)O[C@@]42C[C@H]1C[C@@H]3OC(C)=O 2356332500 GTSBYDSLDSOPCU-GAIYGECRSA-N 372.461 3.522 30 1 FHEF CC(=CCCC(C)=CCCC(C)=CC[C@]12O[C@H]1[C@@H](O)C(C)=CC2=O)CO 2356343513 QJQOZQGLFNQSKQ-FDFHNCONSA-N 360.494 3.796 30 1 FHEF CCOC(=O)CNc1ccc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)cc1 587226508 AZNXUEQYWGEQQV-UHFFFAOYSA-N 354.797 3.730 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccn2)N1 587774716 WYNMOXIOQLBING-PIGZYNQJSA-N 360.230 3.675 30 1 FHEF CCc1cc(C#Cc2cc(Cl)ccc2OC)ccc1N1C(=O)C=CC1=O 587902116 KNWAGERGQNNGED-UHFFFAOYSA-N 365.816 3.740 30 1 FHEF CC=C(C)C(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356594953 NDAJKZJCHFSTHB-WZWYJWBSSA-N 374.477 3.624 30 1 FHEF C=C(C)CC[C@H](OC(C)=O)[C@H](C)[C@@H]1C[C@H](O)C(=C)[C@@H]2CC=C(C)[C@@H]2[C@@H]1O 2356686603 LZWRCZZJYFLEDP-RQQOZJFRSA-N 362.510 3.791 30 1 FHEF CCOCC(C)(C)[C@@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 95564581 HCTZKPLQIGQRPR-XLZRGWEFSA-N 364.482 3.539 30 1 FHEF in-man CS(=O)(=O)c1cccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 586925545 GTYYJLORZAHLIW-UHFFFAOYSA-N 365.336 3.524 30 1 FHEF CCOC(=O)[C@@H]1COc2ccc(C#Cc3cc(Cl)ccc3OC)cc21 587908879 KRDXWQOMHBYNFR-QGZVFWFLSA-N 356.805 3.788 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CC[C@@H]2O 587888637 POEJQOGSGMMFOD-IBGZPJMESA-N 374.267 3.683 30 1 FHEF C=CCc1cccc2nc(-c3ccc(NCCOC)c([N+](=O)[O-])c3)[nH]c12 587264188 CNCJKQXSBVFKGI-UHFFFAOYSA-N 352.394 3.925 30 1 FHEF C[C@@H](On1nnc2ccccc21)/C(O)=N/c1ccc(Cl)cc1Cl 6587076 IYVJQJXXNOGHJX-SECBINFHSA-N 351.193 3.843 30 1 FHEF CC(C)(C)NC[C@H](O)COc1cccc(/C=C/C(=O)c2ccccc2)c1 28890980 DKJWGVYCWYLIBZ-HYSAVQALSA-N 353.462 3.711 30 1 FHEF C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C 38794968 SSPDVRMNHFFRCE-BZVIESNCSA-N 372.417 3.531 30 1 FHEF biogenic,in-vitro CN(C)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl 36382765 WKDKXNWGYLBWQR-MFOYZWKCSA-N 363.761 3.668 30 1 FHEF COc1ccc(/C=C2/C(=O)C[C@@]3(c4cccc(O)c4)CCN(C)[C@H]2C3)cc1 137855202 ABVYYLMONIBFMA-KPAAWCTCSA-N 363.457 3.789 30 1 FHEF CN(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1 49089565 DSYDKTHRNZYJSG-JTHVCAJSSA-N 373.865 3.999 30 1 FHEF COc1cc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)ccc1O 653794115 REZBRNMQUWQBPX-FWMCCXIMSA-N 370.401 3.722 30 1 FHEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(C#N)c1 587867625 LKYWEDWMHSETEU-UHFFFAOYSA-N 372.306 3.533 30 1 FHEF CS(=O)(=O)c1ccc(C2=C(Oc3cc(F)cc(F)c3)C(=O)CC2)cc1 13796677 JPWYHHBGIBBALT-UHFFFAOYSA-N 364.369 3.521 30 1 FHEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2cccs2)C1 1857600901 LJAHUPIIKVVRES-RBYWHNRPSA-N 358.463 3.562 30 1 FHEF C=C(C)[C@H]1Oc2c(cc(C(C)=O)c(OC)c2OC)[C@@H]1OC(=O)C(C)=CC 2356390334 YESBGCSSGBXNIK-WBVHZDCISA-N 360.406 3.794 30 1 FHEF C=C1[C@@H]2O[C@@H](C(C)=CC)[C@@]3(C)C=C(C)[C@H]([C@]23C)[C@@](C)(C=CC(=O)O)[C@H]1O 2356590318 KGHZJTNBQYMYSR-LRYHQZJGSA-N 358.478 3.887 30 1 FHEF COC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C[C@]4(CC[C@H]32)CO4)C1=O 44386825 GADBSBRCTMKTAH-XAYDSTPHSA-N 374.477 3.882 30 1 FHEF CC[C@@H](C)NC(=O)c1cnc(N(C)CC(C)C)nc1-c1ccc(C#N)cc1 82160069 JRZFQJWAAOGGPO-OAHLLOKOSA-N 365.481 3.636 30 1 FHEF C=CC[C@@]1([C@@H](C)C(=O)c2ccc(OC)c(OC)c2)C[C@H](OC)C=CC1=O 238730735 QAEMYCJMFNDALC-PXARDIRTSA-N 358.434 3.629 30 1 FHEF C=CCc1cccc2nc(Cc3n[nH]c(=NC(=O)OC(C)(C)C)s3)[nH]c12 587023408 ANXITYRNSTXZSH-UHFFFAOYSA-N 371.466 3.503 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#CCO)cc2)N1 587828055 REIVMXNSWJNADW-CWTRNNRKSA-N 374.253 3.556 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cnc1N1CCCC1 587903412 QAWGIELTRIEAFW-UHFFFAOYSA-N 357.797 3.652 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cncc(Br)c1C=O 587907578 BXKSLOVUNXGROC-UHFFFAOYSA-N 350.599 3.718 30 1 FHEF Brc1ccc(-c2csc(/N=C/N3CCOCC3)n2)cc1 3219780 PAPBFAMQXMWKHK-MHWRWJLKSA-N 352.257 3.565 30 3 FHEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@]34CO[C@H](C4)[C@@H]12 118930284 YTBZMPSWZHVPPO-KXIUITPMSA-N 356.462 3.583 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)[C@H](C)OC)cc2)cc1 113413735 KQQXVHRNOZGPFA-ROUUACIJSA-N 365.473 3.567 30 1 FHEF COC1=C(C(C)C)C(=O)C=C(C[C@@]23CCCC(C)(C)[C@@H]2CC(=O)O3)C1=O 473088981 PQMPXKYJFWIARV-BTYIYWSLSA-N 360.450 3.523 30 1 FHEF COc1ccc(C#N)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574259 WLEWXGIUGRCGQJ-SIKLNZKXSA-N 373.364 3.975 30 1 FHEF CCCCN1CCC[C@@H](c2cccc(S(=O)(=O)OC(F)(F)F)c2)C1 3785160 LJGRLCSUSAVSHN-CQSZACIVSA-N 365.417 3.891 30 1 FHEF CC1=CC=CN2C(=O)C(=C/Nc3ccccc3)/C(=N/Cc3ccco3)N=C12 104008142 UQVOPNNPKIKPNP-OQYCGFNNSA-N 358.401 3.888 30 3 FHEF C=C(C)CC[C@H](C)Nc1c(N)cccc1N1C(=O)c2cccnc2C1=O 26670204 SUJAFGICSLEYIJ-ZDUSSCGKSA-N 350.422 3.621 30 1 FHEF C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@@H]1c2ccc(OC)c(O)c2O[C@@H]31 14650014 IJYFCLZEBZPQIZ-IIMJZQEZSA-N 352.386 3.890 30 1 FHEF biogenic N#Cc1cc2c(c3c(-c4ccc5c(c4)OCO5)c4c(cc13)C(=O)OC4)OCO2 45371523 DJEAXZNLYZGTQB-UHFFFAOYSA-N 373.320 3.506 30 1 FHEF C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)[C@@H]1c1sccc1C 45351536 BRFYXZLTDNTAOY-INIZCTEOSA-N 361.463 3.584 30 1 FHEF C=CCn1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587764469 QCEZZSZWLLPLLW-BTDLBPIBSA-N 364.262 3.903 30 1 FHEF C=CCn1ncc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587581758 MITUTTDDOHLXDP-GHTZIAJQSA-N 362.385 3.786 30 1 FHEF C[C@@]1(c2ccc(N)c(C#N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581970 YBUWSAZOSVWUNY-UGKGYDQZSA-N 372.380 3.723 30 1 FHEF N#Cc1cccc(-c2cc(C(=O)Nc3ccc([C@@H]4CCCNC4)cc3)[nH]n2)c1 150128438 PEZXFPDQZSESHA-GOSISDBHSA-N 371.444 3.668 30 1 FHEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1ccccc1Cl 103171668 XCJBWBZKQVFJMG-ZFJBLLOBSA-N 360.841 3.714 30 1 FHEF CC(=O)OCC(=CC(=O)O)CC[C@@H]1C(=O)C=C[C@H]2C(C)(C)CCC[C@]12C 2356694956 OIBHYUYKCMPFJH-PLMTUMEDSA-N 362.466 3.928 30 1 FHEF C[C@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 2356695406 GKYNTHGILUMXQI-ROVBBHAQSA-N 356.462 3.810 30 1 FHEF CCOc1cc2c(cc1O)C/C(=N\O)C[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 26486405 XSKVNHVTCBKDBD-WODAGZMQSA-N 359.466 3.838 30 1 FHEF CC/N=C1/S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C(=O)N1CC 73257856 QUNPTKLUUPWEAK-ZIWPDZPSSA-N 354.479 3.801 30 1 FHEF O=C(CCS)NCCCCNc1c2c(nc3ccccc13)CCCC2 84725878 SZVUDZPZHZYKKJ-UHFFFAOYSA-N 357.523 3.742 30 1 FHEF O=c1oc2ccccc2cc1-c1nnc(/N=C/c2cccc([N+](=O)[O-])c2)o1 98083931 XIYPZMFVMUIHIP-VXLYETTFSA-N 362.301 3.502 30 1 FHEF CCOC(=O)C(=O)c1c(F)cccc1C#Cc1cc(Cl)ccc1OC 587914783 HPBCLGCKLPNMMB-UHFFFAOYSA-N 360.768 3.633 30 1 FHEF CCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C#N 587575251 FEHAKYAAGAEESI-GHTZIAJQSA-N 360.369 3.788 30 1 FHEF CCOC(=O)C(=NNc1ccccc1)[C@@]1(C)NCCc2ccc(F)c(C)c21 962381774 ZYYPDZXAFHGFRF-NRFANRHFSA-N 369.440 3.526 30 1 FHEF N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCC(F)CC4)CC3)c2c1 1772650726 CDBUIJWZGYVRDI-QAQDUYKDSA-N 353.445 3.658 30 1 FHEF Cc1cccc2nc(N/N=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])sc12 1772609054 XUEXZVDGRVPNRO-LZYBPNLTSA-N 357.351 3.867 30 1 FHEF C#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13682396 RHNCTEJANSMRNV-UHFFFAOYSA-N 367.206 3.708 30 1 FHEF COc1cc2c(cc1OC)C/C(=N\O)c1cc(OC)c(OC)cc1C=C2 96901028 AZWBOKQODFMQQM-ZRPDVYFDSA-N 355.390 3.626 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(OCC2(C)COC2)c1 587902197 NRGXGRSRDXJDFX-UHFFFAOYSA-N 370.832 3.976 30 1 FHEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc4c(c3)CCCC4)c(C#N)c2c1 587649872 DBHLHIIQYYIHJL-UHFFFAOYSA-N 350.443 3.989 30 1 FHEF CC=C(C)C(=O)O[C@@H]1CCC2=CC(=O)C([C@H](C)C(=O)OCC)=C[C@]2(C)[C@H]1C 2356439764 CAVSDSCMWYRGTA-RMVFTWNNSA-N 374.477 3.935 30 1 FHEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1cccnc1 103223861 ZOCZASGQROBVMU-CGFKFKLASA-N 355.434 3.551 30 1 FHEF C#Cc1ccc(NC(=O)[C@]2(C)CCN2C(=O)C/C=C/c2ccccc2)cc1 61926959 NPSCOWFIMOONEU-KXOMFBTKSA-N 358.441 3.701 30 3 FHEF CCO/N=C(/OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC 32131625 BZMIHNKNQJJVRO-LVZFUZTISA-N 363.797 3.912 30 1 FHEF in-vitro Cc1ccccc1-c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)s1 82065204 ZGSDVILBVGSBJK-INIZCTEOSA-N 369.490 3.508 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CCN=C2 587889377 YYXIZHHNHLRTJQ-UHFFFAOYSA-N 371.267 3.679 30 1 FHEF C#C[C@]1(c2ccc(Br)cc2F)CC(=O)c2cc(C)cc(N)c2O1 587382540 SFOYTMUSNJEOLO-GOSISDBHSA-N 374.209 3.973 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc2n[nH]cc2c1 587876312 CEKSULXRXYWRLP-UHFFFAOYSA-N 372.255 3.775 30 1 FHEF CCCCCCCCc1cn(C[C@H]2O[C@H](OCCCC)C=CC2=O)nn1 169353702 SJALDZOXNCXCPE-UXHICEINSA-N 363.502 3.848 30 1 FHEF COc1ccc2[nH]cc(/C=C(\C)C(=O)c3cc(OC)nc(OC)c3)c2c1 1857607312 RYKJZFBJZLURQS-KPKJPENVSA-N 352.390 3.875 30 1 FHEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@@H](c1ccc(O)c(OC)c1)[C@H]2C 2356357110 GNQYZMRFCCUTTG-BSOUQAEPSA-N 356.418 3.709 30 1 FHEF Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1C 34505526 MDWBJFGCVLUCHD-VAWYXSNFSA-N 361.445 3.928 30 1 FHEF N#Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C#N)cc3)o2)cc1 72173206 PDHJPTBKUWLTOF-UHFFFAOYSA-N 356.341 3.528 30 1 FHEF COc1cc(OC)cc([C@H]2C3=C(CCC3=O)Nc3cc4c(cc32)OCO4)c1 40423215 HNUWBBUNIHGRQG-HXUWFJFHSA-N 365.385 3.607 30 1 FHEF COc1ccc(CCCc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1OC 587925748 HMWRKDQSEVJLIW-UHFFFAOYSA-N 356.813 3.675 30 1 FHEF C=C[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963411588 CJGSPGIOJWSGKZ-AVRDEDQJSA-N 360.413 3.721 30 1 FHEF COc1cc2oc3ccc(C#Cc4ccc(N)cc4)cc3c(=O)c2cc1OC 12476930 XHYDPGCZSLHFCS-UHFFFAOYSA-N 371.392 3.945 30 3 FHEF N#Cc1ccc(Nc2c(N[C@@H](c3ccccc3)C(F)(F)F)c(=O)c2=O)cc1 100767470 LNSMYSIDVMYYTH-SFHVURJKSA-N 371.318 3.613 30 1 FHEF Cc1cccc2c1NC(=O)/C2=C1\Nc2ccc(Br)cc2C1=O 102587269 AFYILOYBDSTXNJ-SQFISAMPSA-N 355.191 3.729 30 1 FHEF O=C(/C=C/c1ccc(OC[C@@H](O)CN2CCCCC2)cc1)c1ccccc1 28891100 NHNFAIQLGYZZCX-KVDXNUTJSA-N 365.473 3.808 30 1 FHEF Cc1ccc2oc(NC3=NC4(CCCC4)C4=C(CCCC4=O)N3)nc2c1 61944469 MYMVEHVNNYORLV-UHFFFAOYSA-N 350.422 3.827 30 3 FHEF CC(=O)O[C@@H]1C[C@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@@H]2CC=C[C@]3(CO3)[C@@]21C 2356466619 NMRUOBBBQHRCQX-WRLFTEMBSA-N 374.477 3.579 30 1 FHEF Cc1ccc(CN/C(=N\O)c2cccnc2Oc2c(F)cccc2F)o1 72182590 GTZDYWAQWAYDKU-UHFFFAOYSA-N 359.332 3.979 30 1 FHEF C=C[C@]1(C)C=C2C[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@@]2(O)CC1 85946662 ACBLGYUNJSYJPY-DOYHNPMNSA-N 360.494 3.977 30 1 FHEF COc1ccc([C@H]2c3cc(OC)c(OC)cc3C(=NO)[C@@H]2C)cc1OC 253681969 IAWXBXIBZWWNHY-WYRIXSBYSA-N 357.406 3.681 30 1 FHEF Cc1ccc(F)c(N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892049 JZBWPUKNDDHXCX-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF CCCC(O)=CC(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O 2356687740 ZQCZEPITAJDLIP-UHFFFAOYSA-N 366.369 3.606 30 1 FHEF CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](S)C[C@H]1[C@@H]2C(=O)OC 2356824941 HADQIRSOUZIFBL-FCLVOEFKSA-N 370.518 3.751 30 1 FHEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@@H](CC(=O)O)[C@](C)(CC(=O)O)[C@H]3CC[C@]12C 238787706 OYIPETGGBDETFA-XREWTSMHSA-N 362.466 3.920 30 1 FHEF C=CC[C@H](OC(=O)Nc1ccc(OC)cc1)c1ccc(OCCO)cc1 95784261 OHPMCSIKVXAQNG-IBGZPJMESA-N 357.406 3.932 30 1 FHEF C=CCn1ncc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587581760 MITUTTDDOHLXDP-RXVVDRJESA-N 362.385 3.786 30 1 FHEF N#Cc1nc(Cl)cc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c12 587164789 AGCXQSJWSZJZCI-UHFFFAOYSA-N 352.760 3.534 30 1 FHEF C=C1[C@H](O)C[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 13330412 OYUMNEJRJPISJI-ZAPIXYCPSA-N 352.471 3.712 30 1 FHEF C=CC[C@@]12C[C@H](OC)C(=O)C(OC)=C1O[C@H](c1ccc3c(c1)OCO3)[C@@H]2C 14856193 SSPDVRMNHFFRCE-KGTFQEQRSA-N 372.417 3.531 30 1 FHEF biogenic,in-vitro CSCCN1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72119603 YWIBBOKVRTWVKI-CQSZACIVSA-N 372.412 3.556 30 1 FHEF CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(F)cc1 40392771 CCCIBBNPMNYTBS-IBGZPJMESA-N 362.422 3.935 30 1 FHEF C#CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccc(C)cc12 299820895 HOXDFQKYHGPDJG-UHFFFAOYSA-N 351.789 3.922 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)cc1F 587892716 CWQSBWGBEAMUFW-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn(Cc2ccc(C(=O)O)cc2)c1 587909403 QVLBIZKGQHZENC-UHFFFAOYSA-N 366.804 3.691 30 1 FHEF COc1ccc(Cn2ncc(C#Cc3cc(Cl)ccc3OC)c2N)cc1 587903081 WCSBUVSVFREOKU-UHFFFAOYSA-N 367.836 3.584 30 1 FHEF Cc1ccnc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896279 PDGAWUOBNRSBRT-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3CC#N)c2cc1OC 169704839 UBGZRGSMMPJBOE-UHFFFAOYSA-N 369.384 3.664 30 1 FHEF C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(F)cc2)[C@@H]1n1ccnc1 66112719 CAINVOZRSZNEJY-UOPBXGRVSA-N 351.381 3.965 30 1 FHEF Cc1cccc(Oc2nc(C)ccc2/C(=N/O)NCC[C@@H]2CCCN2C)c1 72103388 PQCNUYWRNVKRRV-KRWDZBQOSA-N 368.481 3.700 30 1 FHEF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)[C@H](OC(=O)c2ccc(O)cc2)C1 85692224 TUSFMTSATFETGD-HBCAGKNESA-N 374.477 3.838 30 1 FHEF C=C(C)CCc1c(O)cc(OC)c(C(=O)[C@H]2O[C@@H]2c2ccc(O)cc2)c1O 95099519 CIUPMWDDTVGBLH-NHCUHLMSSA-N 370.401 3.644 30 1 FHEF biogenic,in-vitro COc1cc(C#C/C=C\C#Cc2ccccc2[N+](=O)[O-])cc(OC)c1OC 95587320 VLNGCDSQLXHMIQ-PLNGDYQASA-N 363.369 3.580 30 1 FHEF N#Cc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1 299861401 LDZDWFHYMVVXGU-UHFFFAOYSA-N 368.392 3.730 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnn(-c3ccc(C#N)cc3)c1C)O2 587391098 KKVAJMRKQLQXBO-QFIPXVFZSA-N 372.428 3.824 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@]3(N)C[C@@H]3c3ccccc3F)nc2c1 587157386 TZXUVLOFVGRULG-DIFFPNOSSA-N 371.213 3.678 30 1 FHEF CCCCCCCCN(CCC(=O)NC)CCC(=O)NC1CCCCC1 1857602811 FBGZIBJTYWZXQV-UHFFFAOYSA-N 367.578 3.624 30 1 FHEF COc1cc(-c2ccccc2)ccc1[C@@H](C)C#Cc1c(C)nc(N)nc1N 64503655 DATCFVVEPPDLRQ-AWEZNQCLSA-N 358.445 3.780 30 1 FHEF in-vitro CCC(CC)[C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82064982 XCSQULGOMJRSAC-OALUTQOASA-N 373.497 3.772 30 1 FHEF CCCCCc1cn([C@@H]2C3=C(OC2(C)C)C(=O)c2ccccc2C3=O)nn1 96904278 GPWJPLKJLJHRQY-HXUWFJFHSA-N 365.433 3.694 30 1 FHEF O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(F)cc2F)cs1 299861551 ILQJMDPRXIVLIX-UHFFFAOYSA-N 356.357 3.857 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C(=O)CC)cc2)cc1 113411080 GWXJLOSGAVDXDM-KRWDZBQOSA-N 363.457 3.511 30 1 FHEF CC[C@H](COC(C)=O)C(=O)O[C@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 2356505451 FPBRMVCJFCMGIS-UKRRQHHQSA-N 362.422 3.735 30 1 FHEF C/C(=C\C(=O)[C@H](C)CCC[C@]1(C)OC[C@]2(C(=O)O)CC[C@H]1O2)C(C)C 27881126 ZVDYVQXYJFCFNM-XGWFRXAWSA-N 352.471 3.756 30 1 FHEF COC(=O)[C@@]1(C)CC[C@H]2[C@](C=O)(CC[C@@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1 40395594 KQWVDSAWYJGJQI-YKAMNDFBSA-N 364.482 3.842 30 1 FHEF C=C(C)[C@H]1C[C@H](OC(=O)C=C(C)C)[C@]2(C1)C(C)=CC(=O)[C@@H](OC(C)=O)[C@@H]2C 238749153 CKNVPAIUDXWYLB-PAFQGWRISA-N 374.477 3.934 30 1 FHEF O=Cc1cscc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587899150 UGYZSXIOVNKFKL-UHFFFAOYSA-N 352.242 3.578 30 1 FHEF COc1ccc(Cl)cc1C#Cc1[nH]nc2nc(Cl)nc(Cl)c12 587912053 DZROZVWYMYJICV-UHFFFAOYSA-N 353.596 3.722 30 1 FHEF N#Cc1nc(Cl)cc2nc(-c3cccc(-c4csc(=N)[nH]4)c3)[nH]c12 587021887 QWQCDZTUMOWXKT-UHFFFAOYSA-N 352.810 3.686 30 1 FHEF CCOC(=O)c1cnn2cc(C#Cc3cc(Cl)ccc3OC)ccc12 587912105 ARAJAXAVMFKZOZ-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2[nH]ccc2cn1 587889723 VHACJCBEQQXVIM-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]2CC[C@@H]3C[C@@]12[C@H]1O[C@]31C 104370519 YSPZBZPFWJQSQN-RJTVXSTNSA-N 362.510 3.701 30 1 FHEF in-man COc1ccccc1NC(=O)[C@H](C)SC1=CC(=O)c2ccccc2C1=O 28457327 OHRPMYOEZRGWOV-LBPRGKRZSA-N 367.426 3.719 30 1 FHEF CCC[C@@H](C)Nc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1 113409474 SNQHXUXSDXWQKG-SJORKVTESA-N 364.493 3.544 30 1 FHEF CC(C)OC(=O)/C(O)=C/C(=N/c1cccc(C(=O)O)c1)c1ccccc1 27105376 TVRUARRFWSABAB-HTAXBBIHSA-N 353.374 3.899 30 1 FHEF CC=C(C)C(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]31 2356737787 DXXNRRAYPLARAY-KLVHLEODSA-N 374.477 3.625 30 1 FHEF C=C1C(=O)O[C@@H]2CC(COC(=O)C[C@H](C)CC)=C([C@H](C)CCCO)C[C@@H]12 2356838519 MASVCCDXOUYRBD-TUFGIGEDSA-N 364.482 3.563 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c[nH]nc12 587886550 KUMMRBNRXPNHHH-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF N#Cc1cc2nc(CCC(=O)c3ccc(N)cc3)[nH]c2cc1C(F)(F)F 587252120 WSCREOQAIHYRKS-UHFFFAOYSA-N 358.323 3.851 30 1 FHEF N#Cc1ccc(OC[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587568315 BJOQORSUOHWRCD-WOJBJXKFSA-N 373.364 3.673 30 1 FHEF C=CC[C@@]12C[C@H](OC)C(=O)C=C1O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C 14677335 KFMNCNJSZCXIMA-GBPQLKSLSA-N 358.434 3.845 30 1 FHEF CO/C1=C/C(=O)CCc2cc(O)c(OC)c(c2)-c2cc(ccc2O)CC1 15252577 ZRXSYFITKRMPDZ-FOWTUZBSSA-N 354.402 3.752 30 1 FHEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2Oc2ccccc2)C1 1857590978 OMTVDQRDMIGVPD-LUJYGJGBSA-N 368.433 3.626 30 1 FHEF C=CC[C@@](C(C)=O)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 8689851 UONKJCRAUUTGRR-JXFKEZNVSA-N 361.438 3.577 30 1 FHEF COc1ccc(NC(=O)[C@H](C)SC2=CC(=O)c3ccccc3C2=O)cc1 28467131 IUTROTSQBNUBKF-LBPRGKRZSA-N 367.426 3.719 30 1 FHEF C=CCNC(=O)C1(N(C(=O)c2cccnc2)C2CCCCC2)CCCCC1 28953297 FVJZMYLLRSOWSB-UHFFFAOYSA-N 369.509 3.862 30 1 FHEF CC(C)(C)NC[C@@H](O)COc1ccc(/C=C/C(=O)c2ccccc2)cc1 28891059 RMOZYAVWNWSTII-FIIODCPWSA-N 353.462 3.711 30 1 FHEF Cc1ccc(/C(=N/O)N2CC[C@@H]3CCCC[C@H]3C2)c(OCC(F)(F)F)n1 72101678 AMKIKQIQHWAZML-AFLXUTJMSA-N 371.403 3.979 30 1 FHEF CCCCCCCOc1ccc(CC[C@](C)(N)COP(=O)(O)O)cc1 49775600 NMRLBSIYIBOLLJ-SFHVURJKSA-N 373.430 3.795 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(C2(C(=O)O)CCOCC2)c1 587904232 FVKOBGJPYYJMEJ-UHFFFAOYSA-N 370.832 3.881 30 1 FHEF CNc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 587877519 OFMNGAJIMOFVHL-UHFFFAOYSA-N 372.255 3.617 30 1 FHEF COC(=O)C(=O)/C=C/c1ccccc1C#Cc1cc(Cl)ccc1OC 587901843 WFANHKBZPIMGDQ-PKNBQFBNSA-N 354.789 3.504 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(F)c1 587894001 NZCNUIMEPOSLTK-UHFFFAOYSA-N 354.183 3.982 30 1 FHEF COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(F)cc3)cc1)C2=O 58575634 FJDODXDWHDJSOK-MTJSOVHGSA-N 362.380 3.786 30 1 FHEF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCC4=CCCCC4)[C@H]3[C@H]3O[C@@]132 103949683 CBJRUAZKWGJCSM-VWOPSUBDSA-N 373.537 3.992 30 1 FHEF CN1CCN(c2ccccc2/C=C/C(=O)c2cn(C)c3ccccc23)CC1 72124803 PDSODPRWKCNFBT-VAWYXSNFSA-N 359.473 3.826 30 1 FHEF CCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O 38143020 UQRFGJCJFUXEOJ-HNNXBMFYSA-N 357.447 3.706 30 3 FHEF Cc1ccc(/C(=N/O)NCc2ccco2)c(OCc2ccccc2F)n1 72185433 FECQIRPAOYOGEV-UHFFFAOYSA-N 355.369 3.627 30 1 FHEF CCCCCCCCOc1cccc([C@]2(O)NC(=O)c3cnccc32)c1 73168509 NAOWIHVYFYKGSP-OAQYLSRUSA-N 354.450 3.758 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(-c2n[nH]cc2C(=O)O)c1 587905085 KKWUKSNIUJCFPY-UHFFFAOYSA-N 352.777 3.837 30 1 FHEF N[C@H]1C[C@@H]1c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883337 HIRDOZGCGNKZCG-MJGOQNOKSA-N 373.283 3.518 30 1 FHEF CCCCCCCC(=O)NCCc1ccc(OC(C)=O)c(OC(C)=O)c1 146348600 VCWQPKPJFKGOSV-UHFFFAOYSA-N 363.454 3.556 30 1 FHEF CCCCCOc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 1772627891 PQUGIBPSWZADNS-LPYMAVHISA-N 359.499 3.895 30 1 FHEF C=C[C@H](CC)Nc1ncc2nc[nH]c(=Nc3ccc(F)c(Cl)c3)c2n1 1857627197 KPDUAUOSQPFLHW-SNVBAGLBSA-N 358.808 3.754 30 1 FHEF C=C(C)[C@H](C)CC(=O)[C@H](C)CCC[C@@]1(C)OCC(=CCO)CC[C@H]1O 2356404575 RGZQWWIRERFFQN-DEPWHIHDSA-N 352.515 3.813 30 1 FHEF CCOC(=O)c1c(C)oc2c1c(/C=N/CCC(=O)O)c(O)c1ccccc12 101676999 RUZRZEJIFSSCIA-UFFVCSGVSA-N 369.373 3.670 30 1 FHEF CC=CC1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H](C(=O)CCCCC)[C@@H]3C2=CO1 2356601203 NUJXNRMLMKAJSY-DYXWJJEUSA-N 356.418 3.567 30 1 FHEF C=C1[C@H](OC(C)=O)CC[C@@H](C)CCC2=C(C)[C@H]3[C@H]1CC[C@@]3(C)[C@@H](O)[C@@H]2O 238753734 WATFMUZELXSLIH-VOOAPZGTSA-N 362.510 3.769 30 1 FHEF CCCCCCCCN1CN2Cc3ccc(C)cc3[C@H]2CS1(=O)=O 263590524 RFPXQCDPKLIZCQ-LJQANCHMSA-N 350.528 3.815 30 3 FHEF COc1cc(/C(=N/O)c2ccc(N3CCCC3)cc2)cc(OC)c1OC 473089735 LQEBUEUMTOCNMG-XUTLUUPISA-N 356.422 3.539 30 1 FHEF COc1cc(/C=N/N(C)c2nc3ccccc3s2)cc(OC)c1OC 299839993 UIFIXUWEFPCDRK-YBFXNURJSA-N 357.435 3.792 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nn1C(C)C 587890316 AEOABRUMRSCREO-UHFFFAOYSA-N 364.276 3.790 30 1 FHEF N#Cc1cccc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c12 587145243 UWXMVVFTBTUHQN-ZDUSSCGKSA-N 359.202 3.579 30 1 FHEF CC(C)c1nn(C)c2c1[C@H]([C@@H](C#N)c1ccccc1Br)NCC2 962916163 IXZIONWQQIJQOS-UGSOOPFHSA-N 373.298 3.800 30 1 FHEF CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@H](Cc3ccccc3)CC[C@]12C 13471870 COOLRMYJSVWWOE-SISOCKRQSA-N 358.526 3.741 30 1 FHEF CC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(NCc3ccccc3)nc2)cc1 113414275 CDEFOOQVLBQHIU-KRWDZBQOSA-N 370.456 3.686 30 1 FHEF CC(=O)[C@@H]1CC(CO)=CC[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@]2(C)O[C@@H]12 2356800122 PRQIBCMOIZJVAQ-BVKOHWRASA-N 360.494 3.774 30 1 FHEF CC(C)c1cccc(Oc2cc(/C(=N/O)NC[C@H]3CCCO3)ccn2)c1 72180421 FDSVPZHVXRQUAG-GOSISDBHSA-N 355.438 3.902 30 1 FHEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2cc(F)cc(Cl)c2)n1 221084909 UWCMHDWNCKFZLM-BMIGLBTASA-N 361.808 3.773 30 1 FHEF Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3nc(F)ccc23)c1 95563186 ZBSBZEVAXLBBKU-UHFFFAOYSA-N 358.380 3.951 30 1 FHEF CC(C)(C#N)c1cc(Nc2cc(C#N)ccn2)nc(N2CCC(F)(F)C2)c1 299866429 OZCJURDLKWBQAU-UHFFFAOYSA-N 368.391 3.738 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](C)N2CCNCC2)cc1 587906115 RGLAFJXQDHAYCH-INIZCTEOSA-N 354.881 3.715 30 1 FHEF Fc1c(F)c(F)c2[nH]c(CCn3ccc(C(F)(F)F)n3)nc2c1F 587118300 LIPOHUUDINEZCI-UHFFFAOYSA-N 352.213 3.577 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(=O)C(Cl)=C2)N1 587705281 MGGNJWYNZPDBOT-GLEZIHRCSA-N 356.622 3.579 30 1 FHEF CC[C@@H](C)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885385 GDGVITBUFBEJTJ-CYBMUJFWSA-N 364.276 3.871 30 1 FHEF CC(=O)O[C@@H]1C=CC(=O)C2=CCCC3(Oc4cccc5cccc(c45)O3)[C@@H]21 1772650862 IXWSRRUXXCNCOB-CTNGQTDRSA-N 362.381 3.714 30 1 FHEF C=C1C(=O)O[C@H]2/C=C(/C)C[C@H](OC(C)=O)/C=C(\C)CC/C=C(\C)C[C@H](O)[C@H]12 169291005 ZDQJJRBIBRHMDH-WWBXPKKHSA-N 374.477 3.790 30 1 FHEF COC(=O)c1ccc2ccccc2c1OCCCCCCCC(=O)NO 1857606166 MHNICVIDZOWYFE-UHFFFAOYSA-N 359.422 3.851 30 1 FHEF CCCCC[C@H](O)C=C[C@@H](C(C)=O)[C@H](C=O)CC=CCCCC(=O)O 2356388648 MLLWPVVMXGUOHD-FHWLQOOXSA-N 352.471 3.705 30 1 FHEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 103520526 IPHKCBAVQXFUEP-FDCFBWIESA-N 356.378 3.966 30 1 FHEF CC(C)[C@]1(OC(=O)c2ccc(O)cc2)CC[C@]2(C)C[C@@H]3O[C@]3(C)C[C@@H](O)[C@H]21 2356600494 NTTYKELPOVZCJR-RSBIIAMVSA-N 374.477 3.672 30 1 FHEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 15120998 WFKNFITWOOOTNX-UHFFFAOYSA-N 354.358 3.746 30 1 FHEF biogenic C#CCOc1ccccc1C(=O)/C=C/c1ccc(OC)c(OC)c1OC 45358113 NFDPXXREMVBFHF-ZRDIBKRKSA-N 352.386 3.621 30 1 FHEF C/C=C\C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(=O)CCCCC)[C@@H]3C2=CO1 238753321 NUJXNRMLMKAJSY-YXQFPGPNSA-N 356.418 3.567 30 1 FHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894740 YAWVEQQLVWWGOI-UHFFFAOYSA-N 366.219 3.852 30 1 FHEF N#Cc1cc(Cl)c2[nH]c(-c3nc(Cl)cnc3Br)nc2c1 587005621 NFKFPXISSOSLNN-UHFFFAOYSA-N 369.009 3.961 30 1 FHEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cn[nH]c12 587888039 BKWVNJFIBMXXJM-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF C[C@H](C#N)[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589929 YWHQROKQSIBOAK-WTGRHJARSA-N 372.380 3.804 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(-c2nc(O)[nH]c2O)ccc1OC 587900383 OCEZNFLKHWEPGU-UHFFFAOYSA-N 370.792 3.558 30 1 FHEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)/C(=C/N(C)C)C(=O)c1ccccc12 962949546 PMMQSBQPSOMEMC-YBLXBBSWSA-N 371.484 3.978 30 1 FHEF CCOC(=O)C(=O)C1=C(O)[C@@]2(C)CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]2C1 28523274 SPOIWIUASOJGFS-LYNVYRENSA-N 370.445 3.803 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1O 587893757 BVQLJAFXXBPHOB-UHFFFAOYSA-N 352.192 3.549 30 1 FHEF N#Cc1cccc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c12 587043094 OHCPULCVHXFQRE-CQSZACIVSA-N 354.822 3.743 30 1 FHEF CCc1ccc([C@]2(CC#N)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963609478 NJCQUQUSPCPBEH-QRQCRPRQSA-N 350.462 3.958 30 1 FHEF CCOc1ccc(F)c([C@@H]2C[C@H]2NC(=O)Nc2ccc(C#N)cn2)c1Cl 14943793 CBDHDNQKYMVBTK-DGCLKSJQSA-N 374.803 3.822 30 1 FHEF CC(C)Oc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cn1 169706168 NWUBACHYEGKAHT-QGZVFWFLSA-N 362.473 3.726 30 1 FHEF Cc1nn(Cc2c(Cl)cccc2C#N)c2cc(CCC(=O)O)ccc12 205648461 VHJPFSADZOAYDR-UHFFFAOYSA-N 353.809 3.935 30 1 FHEF CC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccc(Br)cc1 8682068 HNXXVRNTFWSKSH-INIZCTEOSA-N 363.255 3.788 30 3 FHEF CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3O[C@@H]3CC[C@@H]2[C@](C=O)(CCc2ccoc2)[C@H]1C 2356654586 DEHPQNAPMXNCHC-SVZMHXLHSA-N 360.450 3.553 30 1 FHEF COc1c(O)c(C[C@@H](C)O)c(O)c2c1[C@]1(C)CCC(C)=C(C)C1=CC2=O 2356655823 LUERTSKEFYQLBF-WSVYEEACSA-N 358.434 3.540 30 1 FHEF N#Cc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1 66259901 YNHBOTILBUGDPS-UHFFFAOYSA-N 353.495 3.531 30 1 FHEF COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)n1cnc(C)c1 72186080 XZTXXQZKALIHIA-PYCFMQQDSA-N 352.394 3.688 30 1 FHEF COC1=C(C(C)C)C(=O)c2c(cc3c(c2O)C(=O)C(C)(C)CC=C3)C1=O 14767076 OZWNFUNAMCVOGL-UHFFFAOYSA-N 354.402 3.954 30 1 FHEF biogenic O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc([N+](=O)[O-])o1 98084964 HPSCMZJFRAONLM-XFFZJAGNSA-N 372.387 3.689 30 1 FHEF COc1cc2c3c(c1)O[C@](CC#N)(c1cn(C)c4ccccc14)[C@@H](C2)C3=O 587431048 MBILJXFYNQAYFM-AOMKIAJQSA-N 358.397 3.743 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)C(Cl)=C2)N1 587702108 CYLXSHFPBLDQHP-AYVTZFPOSA-N 356.622 3.579 30 1 FHEF C=CCN1CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587770762 UGDSDGOMNIZEQL-LBPRGKRZSA-N 353.279 3.600 30 1 FHEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(OC)=CC(=O)c2ccccc21 587476177 DZXWRPKOXPCJIM-QFIPXVFZSA-N 364.397 3.932 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@H]3CN=C4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 169714103 PPYFMDFKTBZAGU-BUYGKUCFSA-N 370.537 3.950 30 1 FHEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1C=C(C)CC[C@@H]1[C@@H](C=C(C)C2=O)C1(C)C 2356459675 VOSTXBQUXUOFQQ-XHCSUQBYSA-N 360.494 3.833 30 1 FHEF N#Cc1ccc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c2c1 587143694 DTFVZMJUDGJCAW-CYBMUJFWSA-N 359.202 3.579 30 1 FHEF CCOC(=O)c1n[nH]c2cc(C#Cc3cc(Cl)ccc3OC)ccc12 587907412 MBNNWBBFYRIHAB-UHFFFAOYSA-N 354.793 3.801 30 1 FHEF CN1CCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884053 BXTPBESXGFNZOS-UHFFFAOYSA-N 373.283 3.696 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)cc1N 587900979 WXOIGSSOIKSHBX-UHFFFAOYSA-N 351.631 3.675 30 1 FHEF COc1cc2c3c(c1)O[C@H](c1cc(Br)ccc1C#N)[C@@H](C2)C3=O 587414535 WFKVXRXBCCSIPM-KBXCAEBGSA-N 370.202 3.818 30 1 FHEF C[C@@H]1CCCN1CCc1cc2cc(CNc3nccnc3C#N)ccc2o1 13674341 UDAROGLPLYMLGV-OAHLLOKOSA-N 361.449 3.733 30 1 FHEF CSC=C(C)C(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@@]2(C)[C@H]1C 2356441121 GDVJBLHFEZZYGQ-ZLXGRDSLSA-N 364.507 3.808 30 1 FHEF COc1cc2c(cc1O[C@@H]1CCOC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 28954523 JPGUBYYIMFDVHD-MRXNPFEDSA-N 373.412 3.696 30 1 FHEF COC(=O)[C@]1(C)CC[C@@H]2[C@](C=O)(CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)C1 2356504007 BRJKRSBJVXFRHE-OASUUKCRSA-N 350.499 3.748 30 1 FHEF CCOc1ccccc1-c1cc(-c2ccc3c(c2)OCO3)nc(N)c1C#N 45259252 NSPMUOCDZZHGOD-UHFFFAOYSA-N 359.385 3.997 30 1 FHEF CO/N=C(/N)c1ccc(-c2cccc(-c3ccc(/C(N)=N\OC)cc3)c2)cc1 96908767 MGNBUYWBFRXLKB-UHFFFAOYSA-N 374.444 3.554 30 1 FHEF Fc1cccc(COc2ccccc2/C=N/O[C@H]2CN3CCC2CC3)c1 95591913 IJNFRLBWBBKDQQ-DUYDGHCJSA-N 354.425 3.849 30 1 FHEF CCOC(=O)c1cc2c(C#Cc3cc(Cl)ccc3OC)cccn2n1 587913060 VKWZVPXOKMUGQU-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF COc1ccc(-c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)c(F)c1 200833946 SUTGVTVPIDKGGR-UHFFFAOYSA-N 352.321 3.567 30 1 FHEF CC[C@@H](C)/C=C(C)\C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O 208874274 YELFBSBOFKWHSL-HIWNFTSLSA-N 369.417 3.895 30 1 FHEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cccc2ccccc12 4049972 FDEVJHSPEQAARM-IRLDBZIGSA-N 369.424 3.961 30 1 FHEF CCCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1 27418898 DHLYGGUMBUHVOV-LICLKQGHSA-N 356.374 3.989 30 1 FHEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2 26474841 NEUZUPGMBJPKKC-UHFFFAOYSA-N 364.854 3.934 30 1 FHEF CCC=CC[C@@H](O)C=CC=CC=CC=CC(=O)[C@H](O)CC=CCCC(=O)O 2356487023 LUPPRXHPUZNWES-TZIWHRDSSA-N 374.477 3.670 30 1 FHEF CC(=O)OCC=C(C)C(=O)O[C@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 2356501052 MOFNRDJYPKCEHH-CQSZACIVSA-N 360.406 3.655 30 1 FHEF C=C(C)C[C@H](O)CC(C)=CCOc1c(OC)cc(C=CCO)cc1OC 2356618379 PIRMSMJKOZAZOF-SFHVURJKSA-N 362.466 3.752 30 1 FHEF CCCCCCCCCOc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1 141888118 RIYXATHOUVUJAW-UHFFFAOYSA-N 361.486 3.825 30 1 FHEF C=CC[C@]1([C@H](C)Cc2ccc(OC)c(OC)c2)C=C2OCOC2=CC1=O 473119822 MQQNOFQCTPLNFI-SPLOXXLWSA-N 356.418 3.800 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2ccccn2)N1 587768364 CQMMDNPLEOVJLW-ANTHHZPCSA-N 363.230 3.541 30 1 FHEF N#Cc1c2ccc([N+](=O)[O-])cc2c(=O)n2c1[nH]c1ccc(C(F)(F)F)cc12 102055682 HEJZOCHMLCBRJM-UHFFFAOYSA-N 372.262 3.733 30 1 FHEF O=C(CCCCCCC(=O)Nc1nc(-c2cccc(F)c2)cs1)NO 66252516 QHFILPYQQWRCOR-UHFFFAOYSA-N 365.430 3.734 30 1 FHEF CC(=O)OCC1=C2C=C3C(=O)C(O)=C(C(C)C)[C@]3(C)CC[C@]2(C)CC[C@H]1O 2356858341 SYXVMJQEQXBCIE-VOQZNFBZSA-N 374.477 3.784 30 1 FHEF N#Cc1ccc(-c2cc(F)ccc2NC(=O)OCC2CCNCC2)cc1 1911576033 CZIIEEAWXYVYOX-UHFFFAOYSA-N 353.397 3.912 30 1 FHEF CCc1cnc(N2[C@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C#N)s1 95898322 DBBLKINRPPNEJI-XUVXKRRUSA-N 365.502 3.570 30 1 FHEF N#Cc1c(N2CCC(c3ccccc3F)CC2)ccn(CC2CC2)c1=O 299831845 ZZVOMHKIFBKGKB-UHFFFAOYSA-N 351.425 3.653 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ocnc2c1 587886587 MMSCSNSLCYMEKY-UHFFFAOYSA-N 359.212 3.845 30 1 FHEF CN1C(=O)C[C@@H]2CN[C@](c3ccc(C#N)cc3)(C(C)(C)C)c3cccc1c32 963035227 WRXLUJFRAOHOPC-MWTRTKDXSA-N 359.473 3.901 30 1 FHEF C=CCc1cc(OC)c(O[C@H](C)[C@H](O)c2ccc3c(c2)OCO3)c(OC)c1 13311366 RRMZKOOCNBRGQT-XCLFUZPHSA-N 372.417 3.662 30 1 FHEF endogenous,in-man COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 19867165 RNQZRJGCTGSZGV-GMQRBVGNSA-N 370.449 3.716 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2CC3=C(C)C(=O)O[C@@H]3C=C(C)CCC[C@]12C 2356723174 AMEMJFNOQFOHIG-NVLJRBADSA-N 374.477 3.864 30 1 FHEF COc1cccc(Oc2ccc(/C(=N/O)NCc3ccccc3F)cn2)c1 72101145 DHKRBRBGURPSDS-UHFFFAOYSA-N 367.380 3.947 30 1 FHEF C[C@@H]1NC(c2cccc(C#N)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1 34338706 QQTGFLGQBAVTTH-FPTDNZKUSA-N 374.394 3.914 30 1 FHEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)o1 587880505 ORPAAVLXCODFHH-UHFFFAOYSA-N 367.619 3.822 30 1 FHEF Cc1ccc(CCc2nc3cc(C#N)cc(Br)c3[nH]2)cc1N 587250758 PBLKTJMGCRMYPF-UHFFFAOYSA-N 355.239 3.873 30 1 FHEF C=C(CN(C)C)c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 587191693 XKIOCELCHOTHSN-UHFFFAOYSA-N 368.412 3.807 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)C2CCNCC2)c1 587905323 QQLYWWIPTVOZHS-UHFFFAOYSA-N 368.864 3.687 30 1 FHEF O=c1c2ccccc2c(C=Nc2ccc(O)cc2)c(O)n1-c1nccs1 1779612259 DJVSFFJXQPFHBS-UHFFFAOYSA-N 363.398 3.609 30 1 FHEF CC(=O)c1cccc(-c2ccnc3c2C[C@@H](/C(O)=N/c2cccnc2)O3)c1 61897579 WYAWIKGHDOKOPF-IBGZPJMESA-N 359.385 3.938 30 3 FHEF C=CCNC(=O)[C@](C)(C(C)C)N(C(=O)c1cccnc1)C1CCCCC1 28953338 BOQWBRHIGXGDPC-NRFANRHFSA-N 357.498 3.573 30 1 FHEF N#Cc1ccc(N(Cc2cc(Cl)c(O)c(Cl)c2)n2cnnc2)cc1 28701920 DLHBUZTWFBDDJT-UHFFFAOYSA-N 360.204 3.632 30 1 FHEF Cc1ccc(NC2=C(Cl)C(=O)c3[nH]c(-c4cccnc4)nc3C2=O)cc1 40379565 FJIRIQMJMUXAKN-UHFFFAOYSA-N 364.792 3.722 30 1 FHEF N#Cc1ccc(Oc2ccc(-c3cc(CCO)on3)cc2Cl)c(O)c1 96271642 XKGPTRKBPOKEDN-UHFFFAOYSA-N 356.765 3.899 30 1 FHEF COc1c(O)c(C[C@H](C)O)c(O)c2c1[C@@]1(C)CCC(C)=C(C)C1=CC2=O 238762060 LUERTSKEFYQLBF-MQJDWESPSA-N 358.434 3.540 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(N)c1O 587901000 XXSCDCYUAXFQRB-UHFFFAOYSA-N 352.615 3.799 30 1 FHEF Cc1ccc(NC(=O)CSCCc2nc3ccc(C#N)cc3[nH]2)cc1 586969987 DVPVPPQUWWHDKI-UHFFFAOYSA-N 350.447 3.657 30 1 FHEF C=CCn1nc(C)c([C@H]2c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1C 962627063 GNCOYLZEMRKAMU-XCLFUZPHSA-N 355.482 3.669 30 1 FHEF Cc1ccc([C@@H]2C(=O)N([C@H]3CC[C@H](N)CC3)[C@H]2c2ccc(C#N)cc2)cc1 1772626240 TTXJPBZNVLUHPV-CMOCDZPBSA-N 359.473 3.804 30 1 FHEF O=C1C=CC(NC(=O)c2cccs2)=C/C1=C1\Nc2ccccc2S1 103918349 QCRISGDYNBMRAE-PDGQHHTCSA-N 352.440 3.930 30 3 FHEF CC1=C2C(=NC3=C(C(=O)CCC3)[C@@H]2c2ccsc2)N(c2ccccn2)N1 100539763 KZRBNPBHMOEKQC-GOSISDBHSA-N 362.458 3.945 30 3 FHEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)[C@H](C)[C@@H]1CCC(=O)O1)[C@@H]2C 2356810277 AXWVTODHGIZCFD-ILDMAZCHSA-N 372.461 3.544 30 1 FHEF CC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)cc1 64510788 MVEJIXXVYNHYSA-ZVSIBQGLSA-N 350.370 3.572 30 1 FHEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](O)C2=CO1 33982691 ZFOBGKZKFOAYTR-CZYMVTAPSA-N 350.842 3.521 30 1 FHEF C/N=C1\S/C(=C/c2cc(C)n(-c3cc(C)ccc3OC)c2C)C(=O)N1C 198310073 ABOPFQCYXIJSPV-QFAYSNGYSA-N 369.490 3.943 30 3 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O 587881501 ZXJNYJXHDZTRMS-UHFFFAOYSA-N 360.240 3.825 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc2c(cnn2C(C)=O)cc1OC 587907043 CBSCIODOFHQDKR-UHFFFAOYSA-N 354.793 3.767 30 1 FHEF CC[C@H](C(=O)c1coc2cc(C#N)ccc12)N1C(=O)c2ccccc2C1=O 587279243 PMPGTHVFTGIEED-QGZVFWFLSA-N 358.353 3.562 30 1 FHEF C[C@H](C#N)[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589928 YWHQROKQSIBOAK-LNHNDHHWSA-N 372.380 3.804 30 1 FHEF C[C@H]1CCC/C=C/C(=O)c2c(O)c(Cl)c(O)c(Cl)c2CC(=O)O1 1772579388 QEYDBBDMWLUESL-JQTRYQTASA-N 359.205 3.802 30 1 FHEF CC[C@H](C)C(=O)C1=C(O)[C@@](O)(C(=O)CC=C(C)C)[C@H](CC=C(C)C)C1=O 5115037 QHRQNLXYMFCGPB-ZSDSOXJFSA-N 362.466 3.625 30 1 FHEF biogenic,in-vitro CCOc1ccc(Cl)c([C@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1F 5845247 XPCJVVJMITVUDR-AAEUAGOBSA-N 374.803 3.822 30 1 FHEF C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H]2C 900137 VDYACOATPFOZIO-DYXDTQHNSA-N 356.418 3.766 30 1 FHEF biogenic,in-vitro Cc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1 66252514 GCALYBFKZXVGML-UHFFFAOYSA-N 361.467 3.903 30 1 FHEF C#Cc1cc(-c2cnn(C)c2)cc2c1-c1ccccc1[C@@]2(O)C(F)(F)F 143277933 WAEVYNSBSJQPQX-IBGZPJMESA-N 354.331 3.847 30 1 FHEF COc1ccc(-c2nc(SCc3ccccc3)n(C)c(=O)c2C#N)cc1 95589532 OUHJDVRBMMMDOP-UHFFFAOYSA-N 363.442 3.620 30 1 FHEF CCCCCCCCN1C(=O)N2Cc3ccccc3[C@H]2CS1(=O)=O 96020211 XTGCBCXHSFMWGP-QGZVFWFLSA-N 350.484 3.669 30 3 FHEF O=C(O)c1cccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586910549 QVBSUADVENSUDG-LJQANCHMSA-N 370.449 3.911 30 1 FHEF COc1cccc(N2C[C@@H](C(=O)c3coc4cc(C#N)ccc34)CC2=O)c1 587278815 VIQKLIAYUHHTOV-AWEZNQCLSA-N 360.369 3.549 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn2cc(Br)cnc12 587911916 XOEMFMALGFVMMZ-UHFFFAOYSA-N 362.614 3.554 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(Br)n1 587910920 YZXWSHJWSRWIKR-UHFFFAOYSA-N 367.586 3.814 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(-c2nc(O)c[nH]2)ccc1OC 587900043 JIQDTUPXBFPUFU-UHFFFAOYSA-N 354.793 3.853 30 1 FHEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4050046 NUSCJYKVEGTJQK-WMZOPIPTSA-N 371.799 3.601 30 1 FHEF C[C@H]1CC[C@]2(C1)N=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1 64631663 HULJMBBIVDHUSK-FKIZINRSSA-N 350.422 3.765 30 1 FHEF N#Cc1nc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2nc1C#N 587049477 LWWWVWLSKPHUAV-YUMQZZPRSA-N 355.188 3.674 30 1 FHEF CCCCS(=O)(=O)N[C@H](c1nc2cc(C#N)cc(Cl)c2[nH]1)C(C)C 586932686 ITFKMXANKXPULF-AWEZNQCLSA-N 368.890 3.505 30 1 FHEF CCCCCCCC[C@@H]1CCCc2c1c(=O)c(OC)c(CO)n2OC 299839799 ZIBCTGLJAQYMCY-OAHLLOKOSA-N 351.487 3.578 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccnc-2[nH]1 587889154 SPIGZHFYGIONFD-UHFFFAOYSA-N 372.255 3.840 30 1 FHEF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)ccc1OCC#N)[C@@H](C2)C3=O 587421575 UNKMNWSUDHCRMM-LIRRHRJNSA-N 355.777 3.740 30 1 FHEF COC(=O)[C@@H](C)Oc1ccc(F)cc1C#Cc1cc(Cl)ccc1OC 587916535 LXCJPYOMEOFZRX-GFCCVEGCSA-N 362.784 3.828 30 1 FHEF COC(=O)c1cc(Br)oc1C#Cc1cc(Cl)ccc1OC 587912272 JWLQDQMWWQUAPA-UHFFFAOYSA-N 369.598 3.891 30 1 FHEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc3c(c1)OCO3)CC2=O 587468092 HRDUSHRAAQJBNO-NRFANRHFSA-N 365.385 3.848 30 1 FHEF Cc1ccc2c3c(c4c(nc13)/C(=C/N(C)C)C(=O)C4)-c1ccccc1C2=O 586996008 LPGNMXIKFKNCEG-GZTJUZNOSA-N 354.409 3.782 30 1 FHEF CS(=O)(=O)O[C@H]1CC[C@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1 1857563628 LXVOIIUOWZVQRK-SHTZXODSSA-N 372.442 3.949 30 1 FHEF COC1=CC(=O)C(O)=C(C[C@@]2(C)[C@H]3CC[C@]4(CO4)C[C@@]3(C)CC[C@H]2C)C1=O 2356335969 GADBSBRCTMKTAH-LQBNPYSMSA-N 374.477 3.882 30 1 FHEF O=c1[nH]c2ccc(C#CCN3CCC(=Cc4ccc(F)cc4)CC3)cc2[nH]1 28226565 SBRPTGBTESGCHP-UHFFFAOYSA-N 361.420 3.526 30 1 FHEF COc1ccc(-c2cc3c(OC)cc(OC)cc3n(CCC#N)c2=O)cc1 26572739 UWUBRPDSQCUZOQ-UHFFFAOYSA-N 364.401 3.608 30 1 FHEF C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(C)=O)[C@@H]3[C@H]([C@H](C(C)C)CC[C@]3(C)O)[C@H]12 2356451104 STSOBJHCENXGIM-YGZDAZCWSA-N 364.526 3.705 30 1 FHEF N#Cc1sc2ncnc(N3CCOCC3)c2c1-c1ccc(Cl)cc1 96922360 ZAQQKHVPPKZXJH-UHFFFAOYSA-N 356.838 3.720 30 1 FHEF CCCCCCCCCCCCCCNC(=O)C1=C(O)O[C@H](CO)C1=O 100894223 DZFPYCLZRWSBHW-MRXNPFEDSA-N 369.502 3.534 30 1 FHEF C=CCNC(=O)[C@H](CCCCC)N(CC(C)(C)C)C(=O)c1cccnc1 28952989 TWDUENTXOLLKAV-SFHVURJKSA-N 359.514 3.821 30 1 FHEF C/C=C(\C)C(=O)NCCC1=CC(=O)c2nccc3c2c1nc1ccccc13 34136325 HHKHSULUYWEWMN-QLKAYGNNSA-N 357.413 3.835 30 1 FHEF COc1ccc(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)CCOC(C)=O)cc1 299856550 CTCFMBZTRBSFEZ-GHRIWEEISA-N 369.373 3.823 30 1 FHEF CCn1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C#N 587754766 MMXBYSBZRVLSAR-QGHHPUGFSA-N 362.246 3.905 30 1 FHEF Cn1cccc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574465 BBQRLIDCDHJBJV-GHTZIAJQSA-N 360.369 3.501 30 1 FHEF CN(C)c1nccc(-c2cccc(NC(=O)Nc3ccc(C#N)cc3)c2)n1 1772604987 QKTHVQNUABOLFQ-UHFFFAOYSA-N 358.405 3.725 30 1 FHEF N#Cc1ccccc1C(=O)NC(=O)NC1c2ccccc2-c2ccccc21 42989112 IXGAGTXYOOTCHU-UHFFFAOYSA-N 353.381 3.768 30 1 FHEF C=C(C)[C@@H](COc1ccc2c(OC)c3ccoc3nc2c1OC)OC(C)=O 138882612 QDQUZQPAGWGKFG-MRXNPFEDSA-N 371.389 3.885 30 1 FHEF CCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)OC[C@H](O)CO 238788346 FYCPUPBOVLIBDH-YFSAEIHFSA-N 370.530 3.908 30 1 FHEF CCOc1cc([C@H](N)N=O)cc(C#Cc2cc(Cl)ccc2OC)c1O 587900345 OOFSAJKMXGOCFJ-GOSISDBHSA-N 360.797 3.576 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(Cl)c(Br)c[nH]c1=N 587903701 XJFFXNFBMREKNO-UHFFFAOYSA-N 372.049 3.972 30 1 FHEF Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587892859 FSMHGGYALLFXFE-UHFFFAOYSA-N 369.198 3.564 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C#N)ccc1Br)O2 587379021 ZRAOVHBDRTXBHH-INIZCTEOSA-N 357.207 3.918 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N)c(C#N)c2)N1 587751212 WWTKFQYDKATPQP-XYZCENFISA-N 360.230 3.666 30 1 FHEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1 101143213 GSMHULZNHJSXPP-MFOYZWKCSA-N 369.348 3.547 30 1 FHEF Cc1ccc(-c2ccnc(N[C@@H]3CCc4ccc(C(=O)NO)cc4C3)n2)cc1 113845316 JMHNLZDULQUHPT-LJQANCHMSA-N 374.444 3.540 30 1 FHEF Cc1cc2c(c(=O)o1)[C@H]1O[C@](c3ccsc3)(Cc3cc(C#N)ccc31)O2 36379243 URCITGTVYMLKOZ-ICSRJNTNSA-N 363.394 3.789 30 1 FHEF CCN(C)Cc1cccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)c1 40866896 GJSOIUMBSCXVRP-VCHYOVAHSA-N 351.446 3.978 30 1 FHEF C=C(C)[C@@H]1[C@H]2CC(=O)CC[C@]1(C)c1c(O)c(O)c(C(C)C)c(O)c1C2=O 95910001 VAYFTJRZFXLRHF-MEELVIRWSA-N 358.434 3.942 30 1 FHEF biogenic,in-vitro Cc1ccc(C(=O)On2c(-c3ccccc3)nc3ccccc3c2=O)cc1 299851979 LPCBBSKSQWWUSD-UHFFFAOYSA-N 356.381 3.641 30 1 FHEF N#Cc1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2c1 587230041 FRKQMRYYKLPNFM-UHFFFAOYSA-N 350.385 3.980 30 1 FHEF C=CCn1ncc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587766800 XEGFRLOQKBRTRW-BTDLBPIBSA-N 364.262 3.903 30 1 FHEF O=C1C=C[C@]2(c3cccnc31)c1ccsc1CCN2Cc1cccnc1 963000836 XJXNPEFJVOXNFU-OAQYLSRUSA-N 359.454 3.593 30 1 FHEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@H]1c1ccc(O)cc1 101962832 DSFPSLXHHMJFIV-WENBPLFZSA-N 369.417 3.926 30 1 FHEF COC1=CC(=O)CCc2cc(c(OC)cc2OC)-c2cc(ccc2O)C1 2356700151 YKEOHUMTFFRTHN-UHFFFAOYSA-N 354.402 3.665 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2ccncc12 587888578 JQTVXKLLOKJDJU-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncncc2c1 587886116 COJNWWFVIFKFNI-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF C=CCn1c(=O)n(-c2ccc3c(c2)OC2(CCCCC2)O3)c2ncccc21 169320866 ZSHFZYJWPLEOOZ-UHFFFAOYSA-N 363.417 3.805 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)CCC[C@@]12C 2356723173 AMEMJFNOQFOHIG-APNJQVRGSA-N 374.477 3.864 30 1 FHEF Cc1cc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cs1 95559127 JXANGUUBSXRHSK-KRWDZBQOSA-N 369.494 3.712 30 1 FHEF Cc1c(F)cc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893209 NOWFWAWLTVYUPN-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S)cc1 587895812 HIRSXCJXCVOYGH-UHFFFAOYSA-N 350.270 3.993 30 1 FHEF CCN/C(=N\Nc1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C 17721606 WWFSAEPFJADFMY-UHFFFAOYSA-N 372.362 3.930 30 1 FHEF CCc1nc(N)nc(N)c1C#C[C@@H](C)c1ccc(-c2ccc(C)cc2)nc1 169308652 FYUXYDHCNIKHKD-OAHLLOKOSA-N 357.461 3.729 30 1 FHEF C=C1[C@H]2CC[C@@]3(C)[C@H](O)C(=O)C(=C(C)[C@@H]23)CC[C@@H](C)CC[C@H]1OC(C)=O 2356425604 PBVURGRQJAHXEA-SIPVMUGNSA-N 360.494 3.977 30 1 FHEF O=C(CCCCC[C@@H](Cc1ccccc1)C(=O)NO)Nc1ccccc1 28821405 DPPQTBNAWODKHL-SFHVURJKSA-N 354.450 3.940 30 1 FHEF CC(C)(C)C/C(O)=N/S(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2 71315921 PNKQHCZNJVAYFX-GZBFAFLISA-N 365.499 3.764 30 1 FHEF COc1ccc(-c2csc(N/N=C/c3ccc(OC)c(O)c3)n2)cc1 210564550 ZTRFLGNLVQFGIN-VXLYETTFSA-N 355.419 3.979 30 1 FHEF CCCCCCCCCC(=O)N[C@@H]1CCc2cc(S(N)(=O)=O)ccc21 44359163 SPSWDZHTRIEMAJ-GOSISDBHSA-N 366.527 3.578 30 1 FHEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@]1(C)O[C@@H]1CO 238779574 NHJGQJUKSFZOKQ-IEYHANHQSA-N 350.499 3.868 30 1 FHEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)c1ccccn1 95867988 ZPQDBJZXRDWSBD-FDFHNCONSA-N 373.456 3.532 30 1 FHEF CC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 95576292 GNDYBZKXORBCFO-KVAKACLVSA-N 352.474 3.882 30 1 FHEF in-vitro Cc1c(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587892666 XMDPQSXIDYLRKX-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C(OC(C)C)=C1OC(C)C 587480367 JGSHLCCYZHBFDZ-NRFANRHFSA-N 374.433 3.693 30 1 FHEF N#Cc1cc(F)ccc1-c1nc2c([N+](=O)[O-])cc(Br)cc2[nH]1 587156941 DAWIQDOCZNVNNP-UHFFFAOYSA-N 361.130 3.911 30 1 FHEF COc1ccc2c(C(=O)/C=C(\O)C(=O)O)cn(Cc3ccc(F)cc3)c2c1 101151035 WONSGFPKXMEKTD-OCKHKDLRSA-N 369.348 3.547 30 1 FHEF COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(F)c3)cc1)C2=O 58575476 IRKRVUWLRVMBQY-MTJSOVHGSA-N 362.380 3.786 30 1 FHEF C=C1CC[C@@H]2C(=C)[C@H](O)[C@H](OC(C)=O)C[C@@]2(C)[C@H]1CC(=O)c1ccoc1 2356664936 OFNYKPBYAASVJA-LXDWIVHCSA-N 358.434 3.694 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCC(C)C)cn2)cc1 142369025 ICWPEGZKBITTCY-KRWDZBQOSA-N 350.462 3.583 30 1 FHEF C/C=C/C1=CC2=C[C@@H]3[C@@H](C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 238732691 GFSMXLMQRWMHON-RVEJDSBJSA-N 356.418 3.567 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccncc2)N1 587779484 SSIINSQRKGBHIH-PIGZYNQJSA-N 360.230 3.675 30 1 FHEF CC(C)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887204 FMMHCZXHWRRJEZ-UHFFFAOYSA-N 362.260 3.617 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#CCO)cc2)N1 587827711 QAPCOWHFJLZXRF-HXPMCKFVSA-N 374.253 3.556 30 1 FHEF COc1cncc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586911075 VFQDDKJRUIQZJZ-LJQANCHMSA-N 357.454 3.616 30 1 FHEF C#CCN(Cc1ccccc1)c1[nH]c(=N)c(C#N)c(-c2ccccc2)c1C#N 1857602885 STXWQLSYIIDCHL-UHFFFAOYSA-N 363.424 3.544 30 1 FHEF Cc1ccc(-c2nn(CCCCC#N)nc2-c2nc[nH]c3nccc2-3)cc1 1857610437 GIFAMAZAZYEVMN-UHFFFAOYSA-N 357.421 3.837 30 1 FHEF COc1ccc(C2=C(Nc3ccc(C(N)=O)cc3)c3ccccc3C2=O)cc1 882291 VXSHTCHEMZFTKS-UHFFFAOYSA-N 370.408 3.971 30 1 FHEF COc1ccc(C2(O)C[C@H]3CC[C@H](C2)N3c2nc(C)cc(C)c2C#N)cc1 101835620 OQMOWRZUGVMVPN-QZTJIDSGSA-N 363.461 3.598 30 1 FHEF CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3F)c(C#N)[nH]c2c1 28379655 XAOIOAYWZAVEIW-UHFFFAOYSA-N 364.398 3.872 30 1 FHEF C=C(C)Cc1c(OCc2ccc(C(=O)O)cc2OC)ccc(C(C)=O)c1O 27900560 KWMUEOZMYDADSM-UHFFFAOYSA-N 370.401 3.999 30 1 FHEF CN(C)c1ccc(/C=C/C(=O)c2ccc(I)cc2)o1 28826780 TYRMNHZAZKOAJS-VQHVLOKHSA-N 367.186 3.846 30 1 FHEF N#Cc1c(O)nc(SCC(=O)Nc2ccccc2)nc1C1CCCCC1 84669171 ZHBWZQXEWAIZOI-UHFFFAOYSA-N 368.462 3.832 30 1 FHEF C/C(=C/CO)CC[C@H]1O[C@@]1(CO)CC/C=C(\C)C(=O)/C=C(\C)C(C)C 238765714 CDPZDLBKOHQMJN-UPAZDZOZSA-N 350.499 3.733 30 1 FHEF biogenic CC(=O)O[C@H]1C[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]2CC[C@@H]3C[C@]12[C@H]1O[C@@]31C 238762544 YSPZBZPFWJQSQN-SAFIEXBJSA-N 362.510 3.701 30 1 FHEF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1 587236034 WCVKYPKDSRLDEZ-HUUCEWRRSA-N 365.437 3.857 30 1 FHEF N[C@@H]1C[C@H]1c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883338 HIRDOZGCGNKZCG-PKOBYXMFSA-N 373.283 3.518 30 1 FHEF Cc1cc2c[nH]nc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587885926 XBOYXWSKNUGSFZ-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF CC1C/C(=C\c2ccc(O)c(O)c2)C(=O)/C(=C/c2ccc(O)c(O)c2)C1 5955761 BCVQJUKSDDVUFY-BVXMOGEKSA-N 352.386 3.975 30 1 FHEF COC1=C2C(C)(C)CCC[C@@]2(C)c2c(O)c3c(c(O)c2C1=O)C[C@@H](C)O3 13430839 FBDAERVDYDGZHU-UZJPJQLHSA-N 358.434 3.986 30 1 FHEF biogenic CC1=NC2=C(C(=O)CCC2)[C@@H](c2cccnc2)/C1=C(\O)OCCOC(C)C 19898402 DNFZOIOJWGWKEN-PMIVHWTLSA-N 370.449 3.858 30 1 FHEF Cc1cc(C)c2nc(NCCNC(=O)c3cccs3)c(C#N)cc2c1 40011378 RPUAXRTVOCMYJE-UHFFFAOYSA-N 350.447 3.627 30 1 FHEF CC[C@H](C)NC(=O)c1cnc(N(C)CC(C)C)nc1-c1ccc(C#N)cc1 82160070 JRZFQJWAAOGGPO-HNNXBMFYSA-N 365.481 3.636 30 1 FHEF C=C(CC[C@]1(C)C2=CCC[C@](C)(C(=O)OC)[C@@H]2CC[C@H]1C)[C@@H](O)CO 238776510 UZPVUKUMXAAABV-UTYXMITFSA-N 350.499 3.628 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2cc(C(=O)O)c(F)cc2[nH]1 587228319 NVQYMIUYJWXOPW-UHFFFAOYSA-N 363.433 3.810 30 1 FHEF CC(C)[C@H](C#N)[C@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186567 UJJWRXSNHYXYDU-NURSFMCSSA-N 360.763 3.795 30 1 FHEF C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)C(=O)C[C@@]21C 2356551025 XRYZUTZZFFLDKN-CARQVRACSA-N 350.886 3.810 30 1 FHEF C#CCN1C(=O)[C@]2(O[C@H](C)CC3=CCC[C@@H]32)c2c(Br)cccc21 36381938 SEYCMLJRBHWYAJ-SPKLELGKSA-N 372.262 3.769 30 3 FHEF CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccccc2F)cc1 653796721 YBFJNHHXUQPKLP-MRXNPFEDSA-N 360.385 3.564 30 1 FHEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C=O 587880770 BSULPBRETJTOIL-UHFFFAOYSA-N 360.240 3.825 30 1 FHEF N#Cc1nc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2nc1C#N 587049473 LWWWVWLSKPHUAV-HTQZYQBOSA-N 355.188 3.674 30 1 FHEF CCCCC[C@H](C(C)=O)[C@H](C=O)/C=C/[C@H](O)C/C=C\CCCC(=O)O 169622129 DCTVMVBKWMOBEQ-WILRFSIMSA-N 352.471 3.705 30 1 FHEF COc1cc(O)c(C(=O)/C=C/c2cccc(CN3CCCC3)c2)cc1OC 1857775388 BHLBALOTBQMSMR-CMDGGOBGSA-N 367.445 3.901 30 1 FHEF Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc([N+](=O)[O-])cc1 28473177 MFJRDLQHHCGDMK-UDWIEESQSA-N 366.377 3.980 30 1 FHEF CCCCCCCCc1ccc(OC[C@@H](O)CCP(=O)(O)O)cc1 38152240 NQXUTXXSTGLUHU-KRWDZBQOSA-N 358.415 3.897 30 1 FHEF O=C1CCCC2=C1[C@H](c1ccc(F)cc1Cl)N=C(c1ccncc1)N2 45385705 OWEMUGSGPOCHPI-SFHVURJKSA-N 355.800 3.972 30 1 FHEF C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(/C)OC(C)=O)C2(C)C)CC1=O 238788208 LTNDZDRYUXNFCU-CJEKOMRCSA-N 360.450 3.893 30 1 FHEF CCCCCCC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95589002 OOSVXMKJAGQDTD-RUZDIDTESA-N 364.463 3.686 30 1 FHEF CC(=O)OCC1=C2C(=O)C[C@H](C)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@H]2CCC1 85690131 QDAYMNVOZSZZFY-VLTYUJECSA-N 372.417 3.523 30 1 FHEF biogenic C#Cc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893588 YNSCQWUDUDBSJR-UHFFFAOYSA-N 360.215 3.824 30 1 FHEF Cc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[nH]1 587886908 UTZAJUQDKBAJRV-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12C=CNn1cccc12 963192405 JDAXHYSJWRAWQC-GGAORHGYSA-N 352.441 3.925 30 1 FHEF CC(=O)N[C@@H](C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)C1CC1 12339896 BWRFNKNUWCJMFA-IBGZPJMESA-N 370.474 3.989 30 1 FHEF CC1=CC(=O)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1 15052209 WKEKWZCNKDYAGM-HVJHZFLKSA-N 372.461 3.640 30 1 FHEF biogenic,in-vitro CC(=O)OCC=C1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 1857623255 SUFJHQFIKDZJAJ-NVNANWAMSA-N 372.505 3.979 30 1 FHEF C=C(CC=CC(C)(C)O)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(C)cc(O)c3[C@H]21 2356423442 ZOCFYPAYCMVCQS-OPMXSGTGSA-N 358.478 3.980 30 1 FHEF CNC[C@H](C)CCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1 2356357156 HFPIGPKLBNLZJZ-MRXNPFEDSA-N 361.482 3.748 30 1 FHEF C/C1=C\[C@@H](O)C(C)(C)CCC[C@@]2(C)O[C@H]2C[C@@H]1OC(=O)c1ccc(O)cc1 100089455 CQJZWOPZKMRYLL-FGUDNOJLSA-N 374.477 3.983 30 1 FHEF Oc1c(Br)cccc1C=NC[C@H]1CCCN2CCCC[C@H]12 2356730520 NICFMMXVUWIJMR-CZUORRHYSA-N 351.288 3.838 30 1 FHEF C=C(C)[C@@H](O)CCC(=C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(C)cc(O)c3[C@H]21 71318331 VEMLNKJUTGWLOB-NASAMZNDSA-N 358.478 3.980 30 1 FHEF CCCCCCCCN1C(=O)N2Cc3cc(F)ccc3[C@@H]2CS1(=O)=O 96020186 PAZRBKKVMQFAOR-KRWDZBQOSA-N 368.474 3.808 30 3 FHEF CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3[C@H](OC(C)=O)C[C@]12C 255208703 FAGOJCSZVVRBFD-KAKDVIIHSA-N 374.477 3.602 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(N)c(N)cc1OC(F)(F)F 587915708 ZDAWLKXSGNZBOG-UHFFFAOYSA-N 356.731 3.811 30 1 FHEF CN1C(=O)C[C@H]2CN[C@@](c3ccc(C#N)cc3)(C(C)(C)C)c3cccc1c32 963035229 WRXLUJFRAOHOPC-QMHKHESXSA-N 359.473 3.901 30 1 FHEF O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4ccccc4)ccc23)cc1 1857754028 VKAYFXVZZCGULA-UHFFFAOYSA-N 372.384 3.601 30 1 FHEF C/C1=C\[C@@H](O)C(C)(C)CCC[C@@]2(C)O[C@@H]2C[C@H]1OC(=O)c1ccc(O)cc1 100578630 CQJZWOPZKMRYLL-SHTZNERTSA-N 374.477 3.983 30 1 FHEF C=C(C)[C@@H]1C[C@H](OC(=O)C=C(C)C)[C@]2(C1)C(C)=CC(=O)[C@@H](OC(C)=O)[C@@H]2C 2356533383 CKNVPAIUDXWYLB-UMVZPSRYSA-N 374.477 3.934 30 1 FHEF CC(C)[C@H]1[C@H]2C[C@]3(C)O[C@H]3[C@@H]2C[C@@](C)(O)C[C@H]1OC(=O)c1ccc(O)cc1 2356571319 OAAGMUNVGZQOOT-PWNLGUPLSA-N 374.477 3.528 30 1 FHEF CCC(=O)O[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 72179807 ACPXKXFPCZPZPH-MRXNPFEDSA-N 372.417 3.990 30 1 FHEF Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(C#N)cc3)c2n1 72123345 LAKFONGEXFWJAI-UHFFFAOYSA-N 358.449 3.905 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2C3=C(C(C)C)CC[C@@]3(C)CC[C@@]2(C)C(=O)C=C1CO 13413273 XWNYJTMVXNAWFA-RPHTVSPISA-N 360.494 3.979 30 1 FHEF biogenic Cc1ccc(/C(=N/O)NCc2ccc(C)o2)c(OCc2cccc(F)c2)n1 72181262 QBHNVQFILMLJPL-UHFFFAOYSA-N 369.396 3.935 30 1 FHEF C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)([C@@H](OC(C)=O)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3 1911586490 AVPJBTCSRVJYJR-DOJSMMLVSA-N 374.477 3.761 30 1 FHEF C#Cc1cccc(Nc2ncnc3cc(OC(C)C)c4c(c23)OCCO4)c1 653861879 WSTBLMCKOCVKHH-UHFFFAOYSA-N 361.401 3.913 30 1 FHEF COc1cc2c(cc1OC)[C@@](CC#N)(c1cccc(C#N)c1)N(C)[C@@H](C)C2 962618719 DJOUQMNYIHKVNA-OYHNWAKOSA-N 361.445 3.609 30 1 FHEF COc1cc(/C=N/C2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 1857542173 PGRXDAFKGOWHNM-HZHRSRAPSA-N 368.477 3.796 30 1 FHEF N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4055583 ZINNXGQZKOBOQA-HOCLYGCPSA-N 359.838 3.523 30 1 FHEF O=C1C(Br)=CC(Br)=C/C1=C\Nc1nccs1 104023303 FNJOQWKDCGICTR-AATRIKPKSA-N 362.046 3.579 30 3 FHEF COC1=CC(=O)CCc2cc(O)c(OC)c(c2)-c2cc(ccc2O)CC1 2356471605 ZRXSYFITKRMPDZ-UHFFFAOYSA-N 354.402 3.752 30 1 FHEF CCCCCCCCC(=O)O[C@@H](CO)[C@@H]1C/C(=C\CC(C)C)C(=O)O1 38156375 YYMSDXPLLQKGIC-VMPFUQBJSA-N 354.487 3.929 30 1 FHEF C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3OC(C)=O 36423790 OQMNBYMUHWHTPE-XXEBTHIASA-N 360.494 3.667 30 1 FHEF biogenic,in-vitro C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C 13480681 FAPGBXLHYVKIQO-DYXDTQHNSA-N 356.418 3.766 30 1 FHEF biogenic C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C 13480684 FAPGBXLHYVKIQO-UBWHGVKJSA-N 356.418 3.766 30 1 FHEF biogenic CC(=O)C1=CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccccc2C)C1 95601671 KJRZQFFKIQJFIU-LJQANCHMSA-N 355.459 3.646 30 3 FHEF C[C@@]12CCC(=O)C=C1C=C[C@H]1[C@@H]3CC[C@](O)(CCC(=O)O)[C@@]3(C)CC[C@H]12 253995403 PBKZPPIHUVSDNM-ORHJNQCKSA-N 358.478 3.890 30 1 FHEF C[C@@H]1CCCC/C1=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 653796456 ZYFGEQACNLCYKJ-GBAFHOLSSA-N 360.439 3.592 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ncc1F 587896340 QNTCMVPLXRPIBO-UHFFFAOYSA-N 371.626 3.891 30 1 FHEF CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(=O)C=C[C@@H]2C(C)(C)CCC[C@@]12C 15105165 OIBHYUYKCMPFJH-IDGAIEGJSA-N 362.466 3.928 30 1 FHEF CCOC(=O)C1=C(c2ccccc2)OC(=N)[C@@H](C#N)[C@@H]1c1cccs1 169687764 PEABISUJXHYIES-DZGCQCFKSA-N 352.415 3.953 30 1 FHEF COc1cccc(C(=O)NCCCCC/C=[N+](\[O-])Cc2ccccc2)c1 1857588331 XTFUGUYIFIPUQD-HAHDFKILSA-N 354.450 3.767 30 1 FHEF CCOC(=O)C(=O)C1=C(O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]2C1 28523275 SPOIWIUASOJGFS-NTPFDHPUSA-N 370.445 3.803 30 1 FHEF COC1=C(O)c2c(O)cc(C)c3c4c(c(O)c(c23)C1=O)C(C)(C)[C@@H](C)O4 2356556995 VZWSSCQUCMSKLE-MRVPVSSYSA-N 356.374 3.687 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC3CCCC3)nc2)cc1 113412017 RATRYWKNPXAPII-QGZVFWFLSA-N 362.473 3.870 30 1 FHEF CC/C=C\C[C@@H](O)/C=C/C=C\C=C\C=C\C(=O)[C@@H](O)C/C=C\CCC(=O)O 40950599 LUPPRXHPUZNWES-AZNBEAJQSA-N 374.477 3.670 30 1 FHEF CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC 84633566 ACXCLIUVZVDLIQ-OAHLLOKOSA-N 368.407 3.575 30 1 FHEF COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1OP(=O)(O)O 95564192 ISRZCYWHSNUXRI-KRXBUXKQSA-N 368.709 3.716 30 1 FHEF Cc1cccc(-c2nc3ccccc3c(=O)n2OC(=O)c2cccc(F)c2)c1 299851805 KBPTVKIRCNRHAC-UHFFFAOYSA-N 374.371 3.780 30 1 FHEF C#CCCCn1c(Sc2c(C)cc(C)cc2C)nc2c(N)ncnc21 205190475 FFJTXDGAXOSYBK-UHFFFAOYSA-N 351.479 3.898 30 1 FHEF CC(=O)OC=CC(=COC(C)=O)[C@H](CC=C(C)C#CC=C(C)C)OC(C)=O 2356393374 INZBEAIXTUMDIW-NRFANRHFSA-N 374.433 3.748 30 1 FHEF CCCCC(=O)C1=C[C@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@H]3C1 27711473 VHWLVTFNNRYYCX-FOWVLEKCSA-N 367.489 3.660 30 1 FHEF COC[C@@H](C)N/C(=N\O)c1cccnc1Oc1cccc(C(F)(F)F)c1 72184065 ZMHPLAOGDWNAGF-LLVKDONJSA-N 369.343 3.653 30 1 FHEF C=C(C(=O)Oc1ccccc1C(=O)OC)[C@H](O)c1ccc2ccccc2c1 72176475 KVFRGAUSWDSSIZ-FQEVSTJZSA-N 362.381 3.822 30 1 FHEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/C)OC1=O 40556626 ZIEKMMQLKMDFSM-UTPJPTOUSA-N 358.478 3.672 30 1 FHEF CCCNC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575294 JBUYCPLOFVGHLO-RXMQYKEDSA-N 371.146 3.548 30 1 FHEF biogenic Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C#N 587881405 WYKFGJWOKBGXCW-UHFFFAOYSA-N 357.240 3.884 30 1 FHEF C(#CCO[C@H]1CCCCO1)CCCCCc1nc2cc3c(cc2[nH]1)OCO3 586911134 WGTWKGZOMXATOQ-OAQYLSRUSA-N 370.449 3.941 30 1 FHEF C=C(C)[C@@H]1CC(=O)c2c(O)c(C(C)C)c(O)c(O)c2[C@@]1(C)CCC(=O)O 14817242 UJXCXNZYTUFKHP-YBTHPKLGSA-N 362.422 3.828 30 1 FHEF biogenic,in-vitro Cc1ncnc(-c2ccc(C(C)(C)C#N)cc2)c1C#Cc1ccc(N)nc1 167257888 KZIMQQPJGWOZSS-UHFFFAOYSA-N 353.429 3.630 30 1 FHEF C=C[C@@H](CC)Nc1ncc2nc[nH]c(=Nc3ccc(F)c(Cl)c3)c2n1 1857627196 KPDUAUOSQPFLHW-JTQLQIEISA-N 358.808 3.754 30 1 FHEF CCCCCOc1ccc(/C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 1553340 DHLYGGUMBUHVOV-YVLHZVERSA-N 356.374 3.989 30 1 FHEF N#CCc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C1=C(CCCC1)N2 103175690 NGGLROKKLUGLPX-MRXNPFEDSA-N 352.825 3.875 30 1 FHEF CC1(C)[C@H](NC(=O)c2cc[nH]n2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 101451945 XOFDRIAHHHTIGT-CALCHBBNSA-N 372.856 3.547 30 1 FHEF C/C(O)=N\c1ccc(NC(=O)[C@H]2Cc3c(-c4ccco4)ccnc3O2)cc1 61902422 GWZZMZDQOIFKJY-GOSISDBHSA-N 363.373 3.892 30 3 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@@H](OC(C)=O)C=C(C)CC[C@@H]12 2356760129 ZABQXTXMKPWJCW-IVAOSVALSA-N 374.477 3.790 30 1 FHEF C=CCC1=C[C@@]2(C/C=C(\C)COC(=O)c3ccccc3)OCOC2=CC1=O 198351919 RMDWHLAPTSQDKO-JLOHOZFJSA-N 366.413 3.892 30 1 FHEF CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1 95600191 JEBOKIFVNGCJKR-BHIFYINESA-N 364.489 3.597 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)c2nnc(O)n2c1 587914709 LRDADVCXKBJDKB-UHFFFAOYSA-N 367.714 3.516 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(CCNC(=O)C(F)F)cc1 587915568 XUDSXIJSJLTVPK-UHFFFAOYSA-N 363.791 3.672 30 1 FHEF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1 586915795 IDBYHICAOVNTDV-IERDGZPVSA-N 356.385 3.523 30 1 FHEF COc1ccc(C#N)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574257 WLEWXGIUGRCGQJ-KNQAVFIVSA-N 373.364 3.975 30 1 FHEF C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(/C)CC/C=C(/C)C[C@H](O)[C@H]12 5132489 ZDQJJRBIBRHMDH-BESNFXDLSA-N 374.477 3.790 30 1 FHEF O=C(O)[C@H]1CCCN(CCO/N=C/c2cccc(-c3ccccc3)c2)C1 1857607240 CUETWOZZXVDDME-QCBCRBAMSA-N 352.434 3.501 30 1 FHEF CC(=CCCC(C)=CCCC(C)=CC[C@]12O[C@@H]1[C@H](O)C(C)=CC2=O)CO 2356343514 QJQOZQGLFNQSKQ-YPAWHYETSA-N 360.494 3.796 30 1 FHEF O=C1C=C(Nc2ccc(Cl)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21 3588240 NKDGHXOYQBDBQA-UHFFFAOYSA-N 350.765 3.500 30 1 FHEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)C(C)=O)[C@@H]2C[C@H](O)[C@](C)(O)C[C@@H]2[C@H]2O[C@]12C 2356759112 JSPLMBRRYLNUAV-YLANMQTLSA-N 374.521 3.586 30 1 FHEF CC(=N\N=C\c1ccccn1)/C(C)=N/N=C(C)/C(C)=N/N=C/c1ccccn1 73330728 WMDWVILUYYTFPS-MACSXGQBSA-N 374.452 3.603 30 1 FHEF C=CCc1cc(OC)c(O[C@@H](C)C(=O)c2ccc3c(c2)OCO3)c(OC)c1 40394638 LQRBTWQJHFMZFE-ZDUSSCGKSA-N 370.401 3.811 30 1 FHEF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3O[C@@H]3CC[C@@H]2[C@@](C=O)(CCc2ccoc2)[C@@H]1C 95910025 DEHPQNAPMXNCHC-NJOLZHPTSA-N 360.450 3.553 30 1 FHEF biogenic,in-vitro C=CC[C@]1([C@@H](C)Cc2ccc(OC)c(OC)c2)C=C2OCOC2=CC1=O 473119820 MQQNOFQCTPLNFI-LHSJRXKWSA-N 356.418 3.800 30 1 FHEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1cc(O)cc(C(=O)O)c1 587927573 WZNRKOGAIJGXPJ-UHFFFAOYSA-N 351.358 3.819 30 1 FHEF C=CCOc1ccc(OCC=C)n1-c1nc(N2CCCCC2)ncc1F 587944324 FFKIBFCQAPCLBK-UHFFFAOYSA-N 358.417 3.526 30 1 FHEF CC(=O)[C@H](CCC#N)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587734212 RDUNSNBYFVIJLL-SIMVJXQJSA-N 367.262 3.847 30 1 FHEF CNc1ccc(C#Cc2ccc(OCCOCCOCC[18F])cc2)cc1 101478860 ZPLMXEYKAUEZGH-KVTPGWOSSA-N 356.428 3.510 30 1 FHEF CC1=C(C(=O)N2C[C@@H]3C[C@@]34C2=CC(=O)c2[nH]cc(C)c24)Cc2ccccc21 100950199 UTIYUUSKABTBAO-WNSKOXEYSA-N 356.425 3.533 30 1 FHEF CC[C@H](C)C(=O)C1=C(O)[C@](O)(C(=O)CC=C(C)C)[C@H](CC=C(C)C)C1=O 5115034 QHRQNLXYMFCGPB-PDSXEYIOSA-N 362.466 3.625 30 1 FHEF biogenic,in-vitro COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(C#N)cc2)cc1 1857764241 UZZKXZMLRJPWHY-UHFFFAOYSA-N 368.392 3.963 30 1 FHEF CCCCCCC1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)NCCC#N 4214549 KGQYRDFSLAFYDF-MOPGFXCFSA-N 357.454 3.739 30 1 FHEF N#Cc1cccc(-c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2)c1 118589265 VNMVGOWYLMWQSX-UHFFFAOYSA-N 367.453 3.746 30 1 FHEF N#Cc1c(N)nc(Sc2ccccc2O)c(C#N)c1-c1cccs1 40379579 XEFOLBMQMZFUIX-UHFFFAOYSA-N 350.428 3.992 30 1 FHEF CC(=O)c1cccc(-c2ccnc3c2C[C@@H](/C(O)=N/Cc2cccnc2)O3)c1 82079191 YYDCGWBIBZCMNM-FQEVSTJZSA-N 373.412 3.806 30 1 FHEF N#Cc1c(N2CCC(c3ccc(F)cc3F)CC2)ccn(CC2CC2)c1=O 299829242 UHQRWNGTIRKPSP-UHFFFAOYSA-N 369.415 3.792 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn2ccnc12 587891283 WOQUHYCQAUXSMO-UHFFFAOYSA-N 372.255 3.660 30 1 FHEF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C#N)c1 587573195 RXXNKUMHMALLRJ-UGKGYDQZSA-N 373.364 3.975 30 1 FHEF COc1ccc(Cl)c2c1CCN[C@@]2(C)c1cc(C#N)c(S)nc1C 963259831 VCAIFXKUIYMZDJ-SFHVURJKSA-N 359.882 3.622 30 1 FHEF COc1ccc2c(c1)N(CC1CC1)[C@](C#CC1CC1)(C(F)(F)F)C(=O)N2 14943936 QLSGURHMEHGRRO-SFHVURJKSA-N 364.367 3.578 30 1 FHEF CS(=O)(=O)O[C@H]1CC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1 1857561319 LXVOIIUOWZVQRK-GASCZTMLSA-N 372.442 3.949 30 1 FHEF COC(=O)c1ccc(/C=N/CN[C@@H](C)c2ccc3ncccc3c2)cc1F 1857593492 BKQUQEOZPCBLCX-XMTZNVEYSA-N 365.408 3.888 30 1 FHEF CNC(=O)Oc1ccc2c(c1)c1c(n2C)/C(=N\CCc2ccccc2)CC1 27720429 WTKJGTXNTSXOEQ-CLCOLTQESA-N 361.445 3.875 30 1 FHEF CC(C)[C@@H]1C=C[C@](C)(O)CCC[C@]2(C)O[C@H]2[C@@H]1OC(=O)c1ccc(O)cc1 2356620284 MCAPPIGAISUYCT-KAHCOFSNSA-N 374.477 3.838 30 1 FHEF N#C[C@@H](CNC(=O)Nc1ccc(Cl)cc1Cl)[C@@H](O)c1ccccc1 40566853 TXDYHATUXZROOE-LRDDRELGSA-N 364.232 3.988 30 1 FHEF COc1ccc(Cl)cc1C#Cc1csc(-c2nnc(S)n2C)c1 587918849 LJWXYOKSUYNHJL-UHFFFAOYSA-N 361.879 3.894 30 1 FHEF C=CCc1cccc2nc(-c3cncc(I)c3)[nH]c12 587184129 FEQCNOXPFVLXNG-UHFFFAOYSA-N 361.186 3.958 30 1 FHEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3OC(C)=O 5849433 RUHZHLBOQLNVIX-DPAMAIROSA-N 374.477 3.761 30 1 FHEF CCOc1cc2c(cc1O)/C(=N/OC)C[C@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]21 169329678 UEBKXOVVEDPLRF-XKTPNNDOSA-N 359.466 3.816 30 1 FHEF CCCCN(CCCC)C1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O 1857560218 BATFFDZIDLLNAL-UHFFFAOYSA-N 351.830 3.829 30 1 FHEF COc1ccc(C(=O)/C=C/c2cc(C)c3c(c2)[C@@H]2OC[C@H](CO3)O2)cc1 73199901 OJELPQXOQSVMRP-AHIZQISCSA-N 352.386 3.706 30 1 FHEF COC(=O)/C(=C/c1ccccc1[N+](=O)[O-])CS/C(N)=N\c1ccccc1 95561176 OGPNXHCZQNPLPU-SDNWHVSQSA-N 371.418 3.531 30 1 FHEF O=C1O/C(=C\c2ccc(O)cc2)C(c2ccc(O)cc2)=C1C(=O)c1ccco1 473133110 XLGUNELUCDMZRL-PDGQHHTCSA-N 374.348 3.925 30 1 FHEF N#Cc1nc2nc(-c3ccc4ccc(Cl)c(Cl)c4n3)[nH]c2nc1C#N 587083302 NBGVEKQFSSSNFF-UHFFFAOYSA-N 366.171 3.618 30 1 FHEF Cc1ccc(C(=O)/C=C\c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1 587965843 PUJZKOMKXJWAKC-SREVYHEPSA-N 352.306 3.584 30 1 FHEF CCCc1[nH]nc2c1[C@@H](c1c[nH]nc1-c1ccc(F)cc1)[C@@H](C#N)C(=N)O2 169690999 YZZAVUKTDJHMAQ-IUODEOHRSA-N 364.384 3.533 30 1 FHEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(OC)c1OC)CC2 27526771 FCAIUWMCRFYDBQ-GXDHUFHOSA-N 354.402 3.934 30 1 FHEF C=C1C(=O)c2sccc2[C@H](c2ccc(OC)c(OC)c2)[C@H]1COC(C)=O 61710689 PVXHLLQGGGFFSZ-YJBOKZPZSA-N 372.442 3.829 30 3 FHEF CC/C=C\CC(=O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O 40950597 UKRCOMRGFCFHQM-VPHBCXEASA-N 374.477 3.670 30 1 FHEF in-vitro COC(=O)[C@]1(C#N)CC=C(C(=O)OC(c2ccccc2)c2ccccc2)C1 230512319 MSFBMQFBYHZPDL-JOCHJYFZSA-N 361.397 3.722 30 3 FHEF Cc1ccc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880333 XCGAYYBGGGYXMJ-UHFFFAOYSA-N 360.240 3.825 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnn(CCO)c2)cc1 587906393 DHJFTHYBSIKIMB-UHFFFAOYSA-N 352.821 3.604 30 1 FHEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)CC(=O)/C1=C\N(C)C 587471025 XXISVNMJZPOASA-KFGZODLXSA-N 371.477 3.883 30 1 FHEF C[C@@H]1C/C=C\CC/C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 169293854 FJVQHTGEXYKKBS-ZSXDVSRXSA-N 350.798 3.704 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)CCC#N)cc2)cc1 169706243 UMDLBXDJGGRFNU-SFHVURJKSA-N 360.457 3.836 30 1 FHEF COc1ccc2nc3c(cc2c1)[C@@H](O)C[C@@H]1CC(=O)C([Si](C)(C)C)=C31 198163616 GPLFVGIGKBFDJY-WBMJQRKESA-N 353.494 3.901 30 1 FHEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCC3)cc1)O2 40392392 QSSBCGZXNNGKPI-NHDPSOOVSA-N 365.429 3.916 30 1 FHEF N#Cc1cccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)c1 96284608 AWPGEMDEIDCXMW-UHFFFAOYSA-N 362.396 3.802 30 1 FHEF CC(=O)OC[C@]1(O)C[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@H]1C3 256288655 FCHGRGOUMXZTFS-QYLGYJGISA-N 362.510 3.892 30 1 FHEF endogenous,in-man O=C1CS/C(=N\N=C\c2cccnc2)N1Cc1cccc2ccccc12 653782537 ABPRJUHIDCGMLB-MPAXWDSHSA-N 360.442 3.700 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)[C@H]2CCCOC2)n1 587910557 HVWBOIQAZLRUHG-HNNXBMFYSA-N 370.836 3.509 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(=NCCc2ccccn2)[nH]c1 587907975 JHQORMCMQXWYJP-UHFFFAOYSA-N 363.848 3.615 30 1 FHEF CCn1cnc2cc(C(=O)O)cc(C#Cc3cc(Cl)ccc3OC)c21 587911884 WIVOLKIKCFKUNQ-UHFFFAOYSA-N 354.793 3.816 30 1 FHEF C=CCn1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587756299 CZLPYIBPPPHDIE-MGPLVRAMSA-N 350.235 3.594 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc([N+](=O)[O-])c1 587897906 ZMXBIOMEMWJOOK-UHFFFAOYSA-N 369.229 3.674 30 1 FHEF CC(=O)O[C@H]1C=C[C@]2(C1)c1ccccc1CCN2[C@H](C#N)c1ccccc1 963199310 XNZHHXYIAAENSW-WWNPGLIZSA-N 358.441 3.896 30 1 FHEF CCN(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1 1772580074 TZPOVCKUSGTABO-MDWZMJQESA-N 368.433 3.805 30 1 FHEF C=CCc1c(OCc2ccc(C(=O)O)cc2OC)ccc(C(C)=O)c1O 27894986 PPVCMRSROVEFCY-UHFFFAOYSA-N 356.374 3.609 30 1 FHEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)ccc1OC 103992362 HKNHPIWQDVRUOU-GMQRBVGNSA-N 357.406 3.685 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2ccncc2)N1 587777427 HRGHUGPCRBDSIQ-SEHCQNQUSA-N 363.230 3.541 30 1 FHEF Cc1ccccc1[C@@]1(C=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604581 XDXSFSUNXXNHRM-DENIHFKCSA-N 360.365 3.757 30 1 FHEF Cn1ncc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587889160 SRNBCKCSPJIMQC-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587877242 ABSLRQOSPGSWTG-UHFFFAOYSA-N 367.663 3.939 30 1 FHEF CC(=O)OC[C@]1(O)C[C@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@H]2CC[C@H]1C3 100774791 FCHGRGOUMXZTFS-ANKZGDQGSA-N 362.510 3.892 30 1 FHEF endogenous,in-man C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCC1=C[C@@H](O)OC1=O 2356317148 SFLAVBFONAKEEF-ZHOIUHGQSA-N 362.466 3.520 30 1 FHEF O=CCCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O 87723039 VWENFJLSWUHMHY-ZUMDDFEMSA-N 364.482 3.727 30 1 FHEF C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1 95565951 UOKYCGVSKJAHTC-LBPRGKRZSA-N 373.395 3.582 30 1 FHEF CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@@H]2CO)cc1 95897552 JEBOKIFVNGCJKR-YPAWHYETSA-N 364.489 3.597 30 1 FHEF C[C@]1(c2cc(C#N)ncn2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963204550 MFASLHBLKNKRHB-JTHBVZDNSA-N 365.440 3.735 30 1 FHEF O=C(CCc1ccc(N=c2c3ccccc3[nH]c3ccccc23)cc1)NO 1857650960 AGYUQCCMUDLPIU-UHFFFAOYSA-N 357.413 3.992 30 1 FHEF CC(C(=O)c1ccc2c(c1)OCO2)=C(C)C(=O)c1ccc2c(c1)OCO2 2356451237 XCWUWQXTHOXUPO-UHFFFAOYSA-N 352.342 3.546 30 1 FHEF CC1=CC(=O)C[C@]2(CO)CC[C@H](O)[C@@H](OCCCCCC(C)C)[C@@]12C 2356804965 VBZJHEHGOKTDIZ-BQJUDKOJSA-N 352.515 3.647 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@]2(C)NC(=O)CS2)cc1 587921077 RCQMUVXJHYSGRZ-LJQANCHMSA-N 357.862 3.784 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ncc(C(=O)O)cc1Br 587910696 OIBNQXVILZFQLB-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897473 FOIQOSWXBHBFOX-UHFFFAOYSA-N 366.269 3.968 30 1 FHEF CC/C=C/C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13740805 OGDONRBHRSONDT-FUTAKVPZSA-N 370.401 3.638 30 1 FHEF COc1cc([C@H](O)[C@@H]2CCCC3=CC(=O)CC[C@@]32C)cc(OC)c1OC 169346259 WMYJJHVDABWXST-LRQRDZAKSA-N 360.450 3.842 30 1 FHEF CC(C)CCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C 3671278 FFRJRVNKSZLOCM-LQWHRVPQSA-N 354.555 3.884 30 1 FHEF CC(=CCCC(C)=CCCC(C)=CC[C@]12O[C@@H]1[C@@H](O)C(C)=CC2=O)CO 2356343509 QJQOZQGLFNQSKQ-BHDDXSALSA-N 360.494 3.796 30 1 FHEF CCc1cc2c(s1)Nc1ccc(F)cc1N/C2=N\CCN1CCOCC1 27992832 TWUYEFRWSZOJSU-UHFFFAOYSA-N 374.485 3.698 30 1 FHEF C=C(C)[C@@H]1C[C@]23CC(C)=C[C@@H](c4cc(O)ccc4O)[C@]12C(=O)C=CC3=O 2356804678 ZJTLBAAQNINYML-KLDKWKSESA-N 350.414 3.808 30 1 FHEF C=CCN1CCc2c(c(O)c(OC)c3c2ccc2cc(O)c(OC)cc23)C1 39009113 GFTFQCRSRIGURP-UHFFFAOYSA-N 365.429 3.966 30 1 FHEF in-vivo O=C1C(Nc2ccccc2F)=C(Cl)C(=O)c2[nH]c(-c3ccccn3)nc21 40848363 YNYAMCUFHTUBRL-UHFFFAOYSA-N 368.755 3.552 30 1 FHEF C[C@@H]1CN(c2ccccc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2 96272419 DJGLMCQEPLECRV-DNBYOKIBSA-N 363.505 3.812 30 1 FHEF CC[C@@]1(c2ncnn2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963193116 KPGFXJRIMGNYJC-UNMCSNQZSA-N 357.461 3.592 30 1 FHEF CCN(CC)c1nc(C)c([C@]2(C)NCCc3cc(C)c(F)cc32)cc1C#N 962380149 WPRQSPQZYHVGRT-QFIPXVFZSA-N 366.484 3.965 30 1 FHEF CC(C)c1[nH]nc2c1C1(CCN(Cc3ccccc3)CC1)[C@@H](C#N)C(=N)O2 169690981 CHLLQSBRMBVSRB-INIZCTEOSA-N 363.465 3.576 30 1 FHEF C=C(C)[C@@H]1CC=C(C)/C(=N\OC(=O)c2ccco2)CCC2=C[C@@H]1OC2=O 1857564703 LVSWCOIEJHPOAM-WBKMZFMVSA-N 355.390 3.967 30 1 FHEF CCCCCC/C=C/CCCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O 1857758936 ZSYABMNABITPHZ-YGDMWBRGSA-N 355.563 3.954 30 1 FHEF C=C1[C@H]2[C@H](O)[C@@H]3CCC(C)=C([C@@H](O)C[C@@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356322405 BFDVDVNXGVFAAH-YJCVYASASA-N 362.510 3.769 30 1 FHEF C[S@@](=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)C(C)(C)O2)cc1 3960085 ZQWARQVZZNHMEM-VWLOTQADSA-N 362.397 3.948 30 1 FHEF CCOC(=O)C(/C=N/c1cc(C)nn1-c1ccc(C)cc1)=C(/O)OCC 103351382 PIWNVPHIAGVZQN-OKINZWIMSA-N 357.410 3.561 30 1 FHEF O=C(Cn1cc(Cc2ccccc2)c2cc(Br)ccc21)NO 59149028 UALZWYXMMCSOBJ-UHFFFAOYSA-N 359.223 3.500 30 1 FHEF in-vitro COc1c(/C=C/C(=O)c2cc(O)c(O)c(CC=C(C)C)c2)ccc(O)c1O 35966984 XSKWOPNVQSNQQM-SOFGYWHQSA-N 370.401 3.922 30 1 FHEF N#Cc1c(-c2ccccc2)[nH]c(SCc2cccc(F)c2F)nc1=O 147186255 KQZBOUOJJPVBKW-UHFFFAOYSA-N 355.369 3.879 30 1 FHEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2nc(Cl)c[nH]c-2n1 587090656 ZTCLELZHXQORPP-UHFFFAOYSA-N 372.578 3.883 30 1 FHEF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C#N)c1 587573190 RXXNKUMHMALLRJ-DENIHFKCSA-N 373.364 3.975 30 1 FHEF Clc1ncc2nc(CCCCCC#CCO[C@@H]3CCCCO3)nc-2[nH]1 586908916 CRHGVUNMTSMBLA-INIZCTEOSA-N 362.861 3.607 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(-n2ccc(C(=O)O)n2)c1 587905339 RCBAGMUKFLZBSW-UHFFFAOYSA-N 352.777 3.632 30 1 FHEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(C(=O)O)c1cccnc1 963199290 XIQGFJGGOJQUMJ-JTHBVZDNSA-N 369.424 3.533 30 1 FHEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(COC(C)=O)[C@@H]2[C@H](O)C[C@H]1C3 2356387428 STKATYQLPUCIPH-RASGWDBCSA-N 360.494 3.668 30 1 FHEF CCCCCC=CC=CC(=O)CCCCCCCC(=O)OC[C@@H](O)CO 2356596356 JQIUXUDRBWTUPQ-FQEVSTJZSA-N 368.514 3.875 30 1 FHEF CC(C)(CNC(=O)c1ccccc1)CC1=C(O)C(=O)c2ccccc2C1=O 73197712 XKHKUEQBXQCICT-UHFFFAOYSA-N 363.413 3.724 30 1 FHEF CC(C)[C@H](NC(=O)c1ccc(Cl)cc1F)C(=O)c1ccc(C#N)cc1 84688686 JGPICCTXSJGRDH-KRWDZBQOSA-N 358.800 3.988 30 1 FHEF C/C(=N\NC(=N)N)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1 2382220777 MXMKUQBVOIHCOX-FSJBWODESA-N 350.451 3.761 30 1 FHEF Cc1ccc([N+](=O)[O-])c(OCCc2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587261694 GFYDJMYUIROAKF-UHFFFAOYSA-N 356.769 3.926 30 1 FHEF C#CCC1(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CCCCC1 586877587 FXCBDSVODRSOFH-UHFFFAOYSA-N 361.449 3.847 30 1 FHEF Cn1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587886936 WEQJGSNSGWTONQ-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF C=CCCN(C1CCCC1)S(=O)(=O)c1ccccc1Br 13660980 WEMSMXMTMRHBGF-UHFFFAOYSA-N 358.301 3.959 30 3 FHEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccncc2)no1)NO 28701796 KIPXUGNQOLZHFB-MRXNPFEDSA-N 358.442 3.861 30 1 FHEF CC=C(C)C(=O)Oc1c(O)cc(OC)c(C(=O)C=Cc2ccccc2)c1O 2356747498 ZQUOUZKTJWTBQE-UHFFFAOYSA-N 368.385 3.874 30 1 FHEF CC(=O)O/C=C(/C=C/OC(C)=O)[C@H](C/C=C(\C)C#CC=C(C)C)OC(C)=O 33822024 INZBEAIXTUMDIW-WXBLODKZSA-N 374.433 3.748 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)nc2c1 586888185 WUKMJLLDPPSCIN-WOPDTQHZSA-N 356.223 3.836 30 1 FHEF N#CCOc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587568382 CCPDQXWSMMZGTP-KNQAVFIVSA-N 373.364 3.997 30 1 FHEF N#Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cn1 1772653696 PBOSGXYFNJVJKL-UHFFFAOYSA-N 373.391 3.560 30 1 FHEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)C(=O)CC=C(C)CCC[C@]2(C)O[C@@H]2C1 2356410281 GOOZFLZWYKPDSF-LMQGHGSNSA-N 364.482 3.500 30 1 FHEF COc1cc2cc(C(=O)[C@H]3CCC[N+](C)(CC#N)CC3)sc2cc1OC 28462373 OZVRHFWGWWQRTO-XLEXHMCLSA-N 373.498 3.871 30 1 FHEF CC=C[C@H](O)CC1=C(CCCCCCCC(=O)OC)[C@@H](OC)CC1=O 2356710675 NUBCAXKWKWEUNG-KXBFYZLASA-N 352.471 3.502 30 1 FHEF CC(=O)OCCCC[C@@H](C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1 38153637 AYLXKTLSSDOULH-GOSISDBHSA-N 355.434 3.703 30 1 FHEF COc1ccc2ccc(=O)oc2c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 72120333 PMNSPGJUALDLGD-RUDMXATFSA-N 351.314 3.606 30 1 FHEF COC(=O)c1ccc(/C=N/Nc2cc(C)nc3cc4c(cc23)OCO4)cc1 84704115 MGLWYCHJUSYFPJ-UFFVCSGVSA-N 363.373 3.505 30 1 FHEF C[C@]12C=CC(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2C=C[C@]2(C)[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 253633893 KOFNPSQJLODDNK-VHCVHQBFSA-N 362.469 3.858 30 1 FHEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@@]2(C=O)[C@H]1CCC1=CCOC1=O 85891562 WYONPMFSPVLPSA-YUVXSKOASA-N 374.477 3.771 30 1 FHEF biogenic N#Cc1cc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2cc1C(F)(F)F 587149999 IQDCSKMXRNBEAF-AWEZNQCLSA-N 352.266 3.780 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(CC#N)cc2c1OCCCO2 587910381 XUGKLKQYOIWLNT-UHFFFAOYSA-N 353.805 3.976 30 1 FHEF CC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]c3c(C(=O)O)cccc3c2C#N)C1 587639127 NSERMJZPXUEXDP-GFCCVEGCSA-N 369.421 3.852 30 1 FHEF COc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587874633 DLUNDCGMXNGGON-UHFFFAOYSA-N 362.256 3.907 30 1 FHEF CC(=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H](O)CC3)C(=O)O 2356326695 YHNVJMCINAHYRP-IRMIRLBCSA-N 360.450 3.537 30 1 FHEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1 103520524 IPHKCBAVQXFUEP-PJCCXHTNSA-N 356.378 3.966 30 1 FHEF COc1cc2ncnc(Nc3cccc(C#CCCCO)c3)c2cc1OC 28951171 IOCMISOXJROINT-UHFFFAOYSA-N 363.417 3.515 30 1 FHEF O=C(NO)c1ccc2c(c1)C[C@@H](Nc1ccc(Br)cc1)CC2 113843410 YJSXGGIIMGDPMK-INIZCTEOSA-N 361.239 3.538 30 1 FHEF CC(C)(O)c1ccc(-c2nc(Nc3ccc(CCO)cc3)ncc2C#N)cc1 28819661 GRRZCKUZPOCEPP-UHFFFAOYSA-N 374.444 3.521 30 1 FHEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@]13O[C@@]14CC=C(C1=CC(=O)OC1)[C@]4(C)CC[C@H]23 2356584006 QAPFXHNAUGFNJO-KEOROGLNSA-N 370.489 3.685 30 1 FHEF C=C(C)COc1ccc(/C=C/C(=O)/N=c2/[nH]nc(-c3ccccc3)[nH]2)cc1 73162960 GRNPQLWXZAFPPV-JLHYYAGUSA-N 360.417 3.500 30 1 FHEF C=C1CC[C@@H](OC(C)=O)[C@@]2(C)C[C@@H](O)C3=C(C(C)C)CC[C@]3(C)C[C@]12O 143461877 WHXWGFUKBUIXJC-LTLOCAGFSA-N 362.510 3.913 30 1 FHEF C=CCn1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587763112 IBZOPXAUKBAPKJ-BMLIUANNSA-N 364.262 3.903 30 1 FHEF CNCc1cc(C#Cc2cc(Cl)ccc2OC)c(Br)o1 587912019 CFCVAQNJWUQRIU-UHFFFAOYSA-N 354.631 3.823 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C)c(Cl)c(=O)n2c1 587912447 IGRVOFABWIEFFI-UHFFFAOYSA-N 359.212 3.718 30 1 FHEF CCCn1nnc2cc(C(=O)O)cc(C#Cc3cc(Cl)ccc3OC)c21 587911293 CZBSUFLLGHGRLE-UHFFFAOYSA-N 369.808 3.601 30 1 FHEF N#Cc1cc(F)ccc1-c1nc2c([N+](=O)[O-])c(Br)ccc2[nH]1 587157994 SMKCOBWTBHKHFZ-UHFFFAOYSA-N 361.130 3.911 30 1 FHEF O=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1ncccn1 13759489 RBTCWRUHFHXFEA-HZHRSRAPSA-N 367.327 3.519 30 1 FHEF O=C(O)COc1ccccc1[C@@H]1C2=C(O)CCCC2=NC2=C1C(=O)CCC2 19827067 YGQYHBBCHXPMMU-LJQANCHMSA-N 367.401 3.691 30 1 FHEF CC(=O)OCC=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 1857623256 SUFJHQFIKDZJAJ-PPMYUTJDSA-N 372.505 3.979 30 1 FHEF CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C(C)(C)C#N 146442675 VANSRLYDDAUKLD-UHFFFAOYSA-N 353.348 3.808 30 1 FHEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C=CC2=C(O)C(=O)C(=O)[C@]21C 255222657 KIAKLFLISZCITK-DFRFEQFZSA-N 358.478 3.746 30 1 FHEF CC(=O)O[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1OC(C)=O 255262094 RBWTYFVLDDBBPV-FYYUJBKDSA-N 374.477 3.602 30 1 FHEF COc1cc(C)c(N)c(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1 587250845 SRPKGTUMIUFULJ-UHFFFAOYSA-N 357.211 3.763 30 1 FHEF COc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894286 XJNFGIPGPFSGBN-UHFFFAOYSA-N 366.219 3.852 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)C=C2Cl)N1 587708501 YCUJPQXJVSQHGS-ANRSDYALSA-N 356.622 3.579 30 1 FHEF O=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2ccc(F)cc2)cc1)NO 59282970 NODIYCZWVUUEMT-HTZRGULJSA-N 352.409 3.637 30 1 FHEF COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccncc1 28871079 KTJIYIRAWIPVOM-SNAWJCMRSA-N 366.461 3.804 30 1 FHEF CCO[P@](=O)(O)[C@@H](CCN(O)C(C)=O)c1ccc(Cl)c(Cl)c1 72109062 SACKNHGCNBHQOX-ZDUSSCGKSA-N 370.169 3.884 30 1 FHEF N#Cc1c(O)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1 49803656 YBTNAGBPIWZPFA-UHFFFAOYSA-N 359.414 3.889 30 1 FHEF C=CCc1ccc(O[C@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c(OC)c1 40867180 UWQAGEKVHIFTRM-SPLOXXLWSA-N 358.434 3.942 30 1 FHEF biogenic CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587897137 VRTFQLOMCGRFSH-UHFFFAOYSA-N 365.285 3.821 30 1 FHEF Cc1c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cnc2c(C#N)cnn12 587528331 XGGQGCPCWHRFKR-JOCHJYFZSA-N 372.428 3.669 30 1 FHEF Cc1nc2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2o1 587890210 VQQUFHHAXRAVTQ-UHFFFAOYSA-N 374.227 3.548 30 1 FHEF C=C(CC(=O)[C@H](C)CCC[C@]1(C)OCC(=CCO)CC[C@@H]1O)C(C)C 2356441831 GFGVUFXKCXIGEE-CZAAIQMYSA-N 352.515 3.813 30 1 FHEF C=C[C@](C)(O)CC[C@H]1[C@@]2(C)CC[C@H](C(C)(C)C(=O)O)[C@@]1(C)CC(=O)O2 2356506649 HZYKGTTYJMLPRS-YMHOJLSTSA-N 352.471 3.553 30 1 FHEF N#C[C@H](c1ccnc(NCc2ccccn2)n1)c1nc2ccccc2s1 34281778 IMHIPCYKLJYSGZ-CQSZACIVSA-N 358.430 3.749 30 1 FHEF C#C[C@]1(O)C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]21 95585739 JRZRRWKWBWJDPJ-HOKGQVIQSA-N 358.522 3.569 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccn2c(C(F)(F)F)nnc12 587914319 AVIQRXLKMBAWHP-UHFFFAOYSA-N 351.715 3.810 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ncc(C=O)cc1NC(=O)C(C)(C)C 587910643 LSLQUSQUOCQOKC-UHFFFAOYSA-N 370.836 3.941 30 1 FHEF CCOC(=O)c1cccc([N+](=O)[O-])c1C#Cc1cc(Cl)ccc1OC 587901487 FIRMWSQJJNOAOB-UHFFFAOYSA-N 359.765 3.833 30 1 FHEF C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]45O[C@]4(C)C(=O)[C@H](C#N)C[C@@]5(C)[C@H]3CC[C@@]21C 58513747 VOPNDTFUMCWVME-YPZANOGTSA-N 357.494 3.620 30 1 FHEF Cc1ccc(/C(=N/O)N(C)C2CCCCC2)c(OCc2ccccn2)n1 72103536 QXQBVQSLNQBRAP-NMWGTECJSA-N 354.454 3.764 30 1 FHEF COc1cc(/C=C2\CC[C@@H](CN3CCCCC3)C2=O)cc(OC)c1OC 38260895 VJPAOOMGHIQOAF-YTBHAWNYSA-N 359.466 3.561 30 1 FHEF CCOCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1 142351337 IOYUOHCHOHAWLZ-GOSISDBHSA-N 365.473 3.569 30 1 FHEF CCCCC/C=C/C(=O)C[C@H](O)CCc1cc(OC)c(O)c(OC)c1 238784716 AFQTXIWMOYRWSJ-KBOKABMXSA-N 350.455 3.799 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cnoc2c1 587885755 SHMHAYMBPCRNOC-UHFFFAOYSA-N 359.212 3.845 30 1 FHEF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C#N)n1C 587580134 XAZVMGDBQDHBPH-RXVVDRJESA-N 360.369 3.614 30 1 FHEF CCOc1ccc(Cl)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1F 5845241 XPCJVVJMITVUDR-YPMHNXCESA-N 374.803 3.822 30 1 FHEF CS(=O)(=O)c1ccc(C(=O)C(=Cc2ccncc2)c2ccccc2)cc1 1857582499 QGVVRVXIAQZHAX-UHFFFAOYSA-N 363.438 3.909 30 1 FHEF C=C(CC=CC(C)(C)O)[C@@H]1CC[C@](C)(O)[C@@H]2Oc3cc(C)cc(O)c3[C@@H]12 2356423441 ZOCFYPAYCMVCQS-NZIIXAFUSA-N 358.478 3.980 30 1 FHEF COC1=CC(=O)c2c(c(CO)c(-c3ccc(-c4ccccc4)cc3)n2C)C1=O 27526830 LDCCFNWAEWOVQP-UHFFFAOYSA-N 373.408 3.761 30 1 FHEF C[C@@H]1Oc2ccc(C#N)cc2N(Cc2ccccc2OC(F)(F)F)C1=O 61926260 HSQWBPDVZKFPPI-NSHDSACASA-N 362.307 3.771 30 3 FHEF COc1ccc(Oc2c(Cl)cnn(Cc3ccccc3C#N)c2=O)cc1 73333301 PNTIUTZVEJQUIU-UHFFFAOYSA-N 367.792 3.618 30 1 FHEF CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1cccc(C)c1 43439785 QNRNMXNUAYTXRB-INIZCTEOSA-N 357.387 3.622 30 1 FHEF O[C@H](CNCCF)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 45393254 XTYWUWAFQAZOHU-LLVKDONJSA-N 370.268 3.865 30 1 FHEF CC1=C(c2ccc3nc(-c4cccc([C@H](C)C#N)c4)[nH]c3c2)NNC(=O)C1 587188765 VKTYCPCHZKEUPG-CYBMUJFWSA-N 357.417 3.612 30 1 FHEF CN/C(N)=N\c1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1 13727701 OLJLDQZDWNSLMM-UHFFFAOYSA-N 361.515 3.671 30 1 FHEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccc(-c3ccccc3)cc2)C1 1857569883 UVEXVTRNWISQQE-QCBCRBAMSA-N 352.434 3.501 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@](C)(O)CC(=O)O 2356408618 LCXMQGJXOTYBJT-GOKSDJKOSA-N 352.471 3.856 30 1 FHEF CCOCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cc1 142351535 IOYUOHCHOHAWLZ-SFHVURJKSA-N 365.473 3.569 30 1 FHEF O[C@H](CNC1CCCCC1)CON=C1CCSc2c(Cl)cccc21 254071178 QSXLOGLVOHQEID-CQSZACIVSA-N 368.930 3.840 30 3 FHEF C#CCCCO[C@@H]1CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587810751 LNYBUVQNLUVGPY-NXOUGTEYSA-N 366.274 3.910 30 1 FHEF O=NCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879586 VJRMGULQPWBFEN-UHFFFAOYSA-N 361.228 3.970 30 1 FHEF C#Cc1cccc(N[C@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)c1 1772618214 OWSMBPUEFXZJIR-SFHVURJKSA-N 357.409 3.981 30 1 FHEF COc1cccc(OC2=C(Cl)C(=O)c3c(OC)ccc(OC)c3C2=O)c1 13652348 HUBONXOYUVKLFM-UHFFFAOYSA-N 374.776 3.621 30 1 FHEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2-c2cccc(F)c2)C1 1857540238 CNFXZOIPTNLGGQ-TTXZLZEXSA-N 370.424 3.640 30 1 FHEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccnc2)cc1 1857551147 OBGLHWGRGRTZBG-VAWYXSNFSA-N 350.381 3.823 30 1 FHEF CCC(CC)C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC#N 82065134 DFRLTVWGBPTLND-GOSISDBHSA-N 357.498 3.549 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1F 587894161 TZZWQWAHRATTNN-UHFFFAOYSA-N 354.183 3.982 30 1 FHEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccccc1OC(F)F)[C@@H](C2)C3=O 587418874 BEFBQDNGIYKZHD-XOBRGWDASA-N 371.339 3.853 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc2c1[C@H](CC(=O)O)CC(=O)O2 587911161 LNODNEKSXNQNKC-CQSZACIVSA-N 370.788 3.616 30 1 FHEF N#Cc1cc(Br)c2nc(-c3ccc4oc(=O)ccc4c3)[nH]c2c1 586916701 VSKUCVKDHLGMMX-UHFFFAOYSA-N 366.174 3.970 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2COC2)cc1 587883312 FWFZQMGTJIIILC-UHFFFAOYSA-N 374.267 3.818 30 1 FHEF Cc1ccc(S(=O)(=O)Nc2ccnc(Nc3ccc(C#N)cc3)c2)cc1 1772622405 XRWAEKJEYVMSPD-UHFFFAOYSA-N 364.430 3.806 30 1 FHEF CC[C@H](C)C(O)=C1C(=O)[C@@H](CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C1=O 2356347507 TXIMOSYXHVUECK-PDSXEYIOSA-N 362.466 3.625 30 1 FHEF CC(C)(C)c1ccc(-c2c(C(=O)O)sc(S(C)(=O)=O)c2C#N)cc1 38147738 LJUFNIFNORSETG-UHFFFAOYSA-N 363.460 3.686 30 1 FHEF Cc1cc(C(=O)N2CCC[C@@H]3c4cc(C#N)ccc4C[C@@H]32)cc2nc[nH]c12 141675214 FSBVGIMNIKOAOD-XLIONFOSSA-N 356.429 3.688 30 1 FHEF CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3C=C(C(C)(C)O)C(=O)C(O)=C32)C1(C)C 85967861 FSEFUWQUKRIMQB-OPAMFIHVSA-N 372.461 3.703 30 1 FHEF biogenic Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 587878064 YXMMKHHAFMISGG-UHFFFAOYSA-N 357.240 3.884 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C(OC)=C1O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C 15973871 GAIYJSQKRRARSH-HXGDPMPDSA-N 370.401 3.656 30 3 FHEF biogenic,in-vitro CCCCCCCCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O 100894216 PSBVJEZYGLUIGK-MRXNPFEDSA-N 370.486 3.961 30 1 FHEF Cc1ccccc1C1=C(c2ccc(S(C)(=O)=O)cc2)OC(C)(C)C1=O 29408843 OWYDDXIPCMHEAU-UHFFFAOYSA-N 356.443 3.645 30 1 FHEF Cc1ccc(S(=O)(=O)Oc2cccc(C#Cc3cccc(C)n3)c2)cc1 28362323 JIPKDKHGHGPBFP-UHFFFAOYSA-N 363.438 3.866 30 1 FHEF C=C(C)[C@@H]1/C=C\C2=C[C@@H](OC2=O)[C@@H](C(=C)C)c2cc(C(=O)OC)c(o2)C1 136891678 MVRBAGAFRPZIOR-CMDKEFSVSA-N 354.402 3.882 30 1 FHEF CN(C(=O)CCc1ccccc1)c1ccc2sc(C(=O)NO)cc2c1 96924296 HRYUQNXSAAXJQM-UHFFFAOYSA-N 354.431 3.616 30 1 FHEF N#Cc1sc2nc(N)c(C#N)c(-c3ccccc3Br)c2c1N 95596443 YAMFQJSPAFRKEF-UHFFFAOYSA-N 370.235 3.634 30 1 FHEF CC[C@@H](COC(C)=O)C(=O)O[C@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 238757883 FPBRMVCJFCMGIS-HIFRSBDPSA-N 362.422 3.735 30 1 FHEF N#Cc1cc2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c2cc1C(F)(F)F 587154369 DTBRIEJENTUGLM-PXAZEXFGSA-N 360.314 3.934 30 1 FHEF O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(C#CCO)ccc2N1 13532060 QNQUCAXGTRFYJH-UHFFFAOYSA-N 370.330 3.692 30 1 FHEF C/N=C1\C[C@H]2c3cc(OC)c(OC)cc3CCN2C2=C1C(=O)CC(C)(C)C2 18153494 HCAKIQYLVSJAIQ-PFRBSUFTSA-N 368.477 3.721 30 1 FHEF CCCCC[C@@H](O)/C=C/[C@@H](C(C)=O)[C@H](C=O)C/C=C\CCCC(=O)O 4654935 MLLWPVVMXGUOHD-JQCDJAFESA-N 352.471 3.705 30 1 FHEF CC1=CCC[C@@H](C)[C@@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O 1857627089 SQFBFKKGAWCQAU-MWLCHTKSSA-N 352.814 3.784 30 1 FHEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@]1(C)OC3=C(C[C@@]21C)C(=O)C(NC)=CC3=O 1857752173 PHNXNWIOYIAQFR-HLRQEUIKSA-N 355.478 3.837 30 1 FHEF CC=CC1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(=O)CCCCC)[C@@H]3C2=CO1 2356601205 NUJXNRMLMKAJSY-ZJOUEHCJSA-N 356.418 3.567 30 1 FHEF CO/N=C(\CCN1CCN(c2ccccn2)C[C@@H]1C)c1ccc(Cl)cc1 36216742 MLMRVUPVIXISEB-CULCSUMMSA-N 372.900 3.686 30 1 FHEF COc1cccc(C[C@@H]2CCC[C@@H]3[C@@H](C=O)NN(c4ccc(F)cc4)[C@H]23)c1 36177721 YDFYVNXCXLADDA-JJCGOBCMSA-N 368.452 3.754 30 1 FHEF C=CCc1cc(OC)c(O)c([C@@H](C)[C@H](O)c2ccc(OC)c(OC)c2)c1 13383567 NZQHXYMRHKCZAP-XCLFUZPHSA-N 358.434 3.984 30 1 FHEF biogenic N#Cc1ccccc1NC1=C(Br)C(=O)c2ccccc2C1=O 42922164 OAZAINVXBRKWGE-UHFFFAOYSA-N 353.175 3.656 30 1 FHEF CCCCCCC[C@@H]1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1 653821661 KEOQUADZGRDLDB-GOSISDBHSA-N 365.494 3.613 30 1 FHEF COc1cc(OC)c(C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC)c1 1857622617 TVKGYMYAOVADOP-UHFFFAOYSA-N 358.390 3.626 30 1 FHEF Cc1cccc(C)c1Cn1cc(C(=O)/C=C(\O)C(=O)O)c2c(O)cccc21 102397570 QWPSQFAXIOSKLJ-OCKHKDLRSA-N 365.385 3.721 30 1 FHEF CC1=C[C@H](O)[C@@H]2[C@@](C)(CC[C@]2(OC(=O)c2ccc(O)cc2)C(C)C)CC1=O 2356446757 QHOAEHNTVVCFHG-TZEULACYSA-N 372.461 3.640 30 1 FHEF CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1ccccc1C 43439811 JKDKDFRGJXCMNQ-INIZCTEOSA-N 357.387 3.622 30 1 FHEF COc1cc(-c2c(C#N)c(=O)oc3c2ccc2c3ccn2C)cc2c1OCO2 40915669 SODWOIKKSUXZOY-UHFFFAOYSA-N 374.352 3.561 30 1 FHEF COc1cccc([C@@]2(CC#N)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1 962561555 DFDPSPYCHIOMMI-QRQCRPRQSA-N 366.461 3.746 30 1 FHEF COc1cc2c(cc1OCc1ccccc1)CN1CC[C@@]23C=CC(=O)C[C@H]13 1772606260 UDAMGZIIPRSHHO-GOTSBHOMSA-N 361.441 3.629 30 1 FHEF CC(=O)OC[C@H](C)C1=C(O)C(=O)C2=C(C=C[C@H]3C(C)(C)CCC[C@]23C)C1=O 155635352 ULNXFCMWIPLDMJ-LAKHIVPPSA-N 372.461 3.849 30 1 FHEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](C[C@@H](O)C[C@H]2C)[C@H](OC(=O)C=C(C)CC)[C@@H]1O 2356413021 KLNGKMLEONBTFG-ZCFNEMSWSA-N 350.499 3.625 30 1 FHEF C=C1C[C@H](OC(C)=O)C=C(C)CC[C@@H]2C(=C[C@@H](O)C=C(C)C)C(=O)OC[C@H]12 2356421925 ZGAHUHRHYLVQEU-QEUVDIPISA-N 374.477 3.647 30 1 FHEF C=CCNC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O 8672379 VXUCWEUKJJHXNN-UHFFFAOYSA-N 360.435 3.704 30 3 FHEF Cc1cccc(CCNCc2ccc(-c3ccc(C(=O)NO)s3)nc2)c1 40818516 YWUABEGRSWGEQE-UHFFFAOYSA-N 367.474 3.570 30 1 FHEF CC[C@H](C)NC(=O)c1cnc(N2CCCCC2)nc1-c1ccc(C#N)cc1 82158734 BLJVPUGFYMAYEU-HNNXBMFYSA-N 363.465 3.534 30 1 FHEF C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C[C@@H](C#N)[C@H]3[C@@H]1CC[C@@]21CCC(=O)O1 299849334 JNRYUJUOTMYCON-RQVBOZGFSA-N 353.462 3.954 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CCN2 587888206 JNZONKGPNUGTIU-UHFFFAOYSA-N 359.256 3.672 30 1 FHEF N#Cc1cc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2cc1C#N 587004566 WZBMYNHUSMLHTD-UHFFFAOYSA-N 363.178 3.612 30 1 FHEF O=C1Nc2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2C1=O 13813165 AXUWVXZRYBGRBW-UHFFFAOYSA-N 372.468 3.518 30 1 FHEF CC(C)(C)C1=NN[C@](C)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1 28710451 QBQMQMXIHBMZBO-INIZCTEOSA-N 352.360 3.670 30 1 FHEF CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@H]1CCCN(C)C1 34987784 MNJQCCPTABEJKJ-JICACKBISA-N 370.497 3.554 30 1 FHEF NC(=S)N/N=C(\c1ccccc1)c1cccc(C(=O)c2ccccc2)c1 145548597 ACCQXUWQPDUKDF-FCDQGJHFSA-N 359.454 3.503 30 1 FHEF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C#N)c1 587573192 RXXNKUMHMALLRJ-KNQAVFIVSA-N 373.364 3.975 30 1 FHEF Cc1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)n1C 587750089 GJTFAZPOWNVXFZ-XYZCENFISA-N 362.246 3.730 30 1 FHEF CN1CCc2c(Br)cccc2[C@H]1c1cnc2ccc(C#N)cn12 963280810 PLLQZWOGNSQDJI-SFHVURJKSA-N 367.250 3.546 30 1 FHEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13 2356645083 FLTYXZKPGBRODZ-OIYIYRDISA-N 362.510 3.701 30 1 FHEF C[C@]12C=CC(=O)C(Cl)=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 2356866682 WGVLKKXLCOUHPO-SKQHFNFLSA-N 350.886 3.583 30 1 FHEF CN1CC[C@H](COCC#Cc2ncnc3scc(-c4ccccc4)c23)C1 146413883 JZPVSDCHGUNXFS-INIZCTEOSA-N 363.486 3.678 30 1 FHEF N/C(C[C@@H](O)c1cccc2ccccc12)=N\N=C\c1ccc(F)cc1F 299823140 SLGGKLJVAASYEB-QVHMZZSFSA-N 353.372 3.933 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(n1)CCCC2 587889775 XYICLHOJJLFSPT-UHFFFAOYSA-N 373.283 3.978 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@@]3(N)C[C@H]3c3ccccc3F)nc2c1 587157381 TZXUVLOFVGRULG-APPDUMDISA-N 371.213 3.678 30 1 FHEF CC[C@@H](C)n1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890590 NNFSVIFOIRBLNU-CYBMUJFWSA-N 364.276 3.871 30 1 FHEF C[C@@H]1CC[C@@H](C(C)(C)S)[C@@]2(C1)N[C@H](C(=O)O)Cc1cccc(F)c12 962899911 OTLZSMAPOILSCP-WFTYINRHSA-N 351.487 3.765 30 1 FHEF Cc1c(/C=N/Nc2ccc(Cl)c(Cl)c2)[n+](=O)c2ccccc2n1O 1772583613 XVZFBQQFNWRNOQ-DJKKODMXSA-N 364.212 3.854 30 1 FHEF C=C1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@@H]1CCC(C)=CC(=O)OC 2356527923 PATPXUKYSPLHNV-CIEXMTFESA-N 350.499 3.626 30 1 FHEF C=C1CCC=C(C(=O)O)C[C@@H](OC(=O)C(C)=CC)CC(C)(C)C[C@@H]1O 2356597856 WRFCMZBPBMKJBM-SJORKVTESA-N 350.455 3.783 30 1 FHEF C/C=C(/C)C(=O)O[C@@H]1[C@@]2(C)[C@@H](C)C[C@H](OC(C)=O)[C@H]2[C@@]2(C)C=CC(=O)[C@@]12C 238781521 XLKVEPHAVHLOFZ-DDMKDFAMSA-N 374.477 3.624 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C\C(=O)O)c([N+](=O)[O-])c1 587902542 YFARYSLKTZFBTM-TWGQIWQCSA-N 357.749 3.754 30 1 FHEF C#CCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC 587401268 VMEXRRGBDZMNMB-LJQANCHMSA-N 351.402 3.694 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C#N)c1N 587899465 DSLPLPNIHPGISS-UHFFFAOYSA-N 361.626 3.965 30 1 FHEF C=CCCO[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587598857 CAGOFKPXEKZLEE-LQWHRVPQSA-N 352.386 3.848 30 1 FHEF CCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13740803 WSSQXKWKYRUWBU-QGZVFWFLSA-N 372.417 3.862 30 1 FHEF biogenic Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N/c1ccc(C(=O)O)c(O)c1 104695919 HBIKHIUXRFLHSW-AWQFTUOYSA-N 371.780 3.694 30 1 FHEF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCC4=CCCCC4)[C@H]3[C@@H]3O[C@]132 103949677 CBJRUAZKWGJCSM-NVYZLSAUSA-N 373.537 3.992 30 1 FHEF CC(C)(C)n1ncc(SC/C(=N\O)c2ccccc2)c(Cl)c1=O 96902465 SLGOEGIPBBPDPK-XDHOZWIPSA-N 351.859 3.622 30 1 FHEF CC(=O)O[C@H]1CC[C@@H]2[C@H]3C[C@@H](OC(C)=O)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 255260847 QHTHAQVVXDTMDE-QETJVCGBSA-N 374.477 3.602 30 1 FHEF COc1ccc(Cc2nc3cc(C#N)cc(Br)c3[nH]2)cc1OC 587928235 ZANNAKILCCLRDM-UHFFFAOYSA-N 372.222 3.805 30 1 FHEF N#Cc1cc2nc(CC(=O)OCc3ccccc3)[nH]c2cc1C(F)(F)F 587780935 AAFFMGLJIVZCFI-UHFFFAOYSA-N 359.307 3.739 30 1 FHEF CSc1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895236 CAMBVJNHKIAZOX-UHFFFAOYSA-N 365.285 3.821 30 1 FHEF Cc1cc2c(cc1C)[n+]([O-])c(C(=O)/C=C/c1ccc(Cl)cc1)c(C)[n+]2[O-] 5810844 HEHFEJYUZCENDK-RMKNXTFCSA-N 368.820 3.581 30 1 FHEF COC1CCC2(CC1)Cc1ccc(C#CC(C)C)cc1[C@@]21N=C(C)C(N)=N1 169708772 LWCYPSYNLAAESS-HXJXPZHGSA-N 363.505 3.810 30 1 FHEF OCCCCCCCCCCCCC=CC#CC=COC[C@@H](O)CO 2356446876 RFZGOGUSGPXHFK-NRFANRHFSA-N 352.515 3.713 30 1 FHEF CCCCCCCC/C=C/C(=O)CCCCCCC(=O)NC[C@H](O)CO 66098230 ZLUPBUHLASKYMA-IXDOJHRFSA-N 369.546 3.672 30 1 FHEF C=CCn1c(-c2ccccc2Cl)nn([C@H]2CC[C@H]3OC[C@@H]2O3)c1=S 4580488 NSQTYYBKUNIREJ-KKUMJFAQSA-N 363.870 3.997 30 1 FHEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Br)cc2)C[C@H]1C 33894182 VRSKOJKTDWTSJV-MEBBXXQBSA-N 352.228 3.533 30 1 FHEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](O)[C@H]12 238777138 JKQFUJQGYGIBAN-ZVSAIVCWSA-N 374.477 3.790 30 1 FHEF C=CCc1cc(OC)c(O[C@]23C[C@@H](CC=C)C(=O)C=C2OCO3)c(OC)c1 473134906 DGELSXAYUUQGDR-QVKFZJNVSA-N 372.417 3.561 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC/C=C\Br 587874791 GUCNLRLFKLZHCL-CLTKARDFSA-N 361.066 3.954 30 1 FHEF N#Cc1cnn(-c2ncnc3cc(-c4ccccc4Cl)sc23)c1N 958064326 FBQRPHOKMPGCMD-UHFFFAOYSA-N 352.810 3.651 30 1 FHEF COc1cccc([C@]2(CC#N)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1 962561550 DFDPSPYCHIOMMI-IVZQSRNASA-N 366.461 3.746 30 1 FHEF CCO[C@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O 12365272 LTZUJPUCWXJTSU-FAZYEBOESA-N 350.414 3.706 30 1 FHEF CCOc1cc([C@H]2c3c(-c4ccccc4)n[nH]c3OC(=N)[C@@H]2C#N)ccc1O 169687434 KXWNQHZFJRQRCS-RHSMWYFYSA-N 374.400 3.822 30 1 FHEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(/C)c1ccc(Cl)cc1 103199202 XOSCCFCSNBJWEC-QLTNSANVSA-N 360.841 3.714 30 1 FHEF CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccccc12 101031950 NSZNDTPGDINQHY-ODLFYWEKSA-N 367.376 3.860 30 1 FHEF C#CCN1C(=O)[C@]2(OC[C@H]3Cc4ccccc4[C@H]3C=C2C)c2ccccc21 66124036 NFWVXJSXXNNEFS-LJFZDNNRSA-N 355.437 3.794 30 1 FHEF C[C@]12CCC(=NNC(N)=S)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 2356697672 YSALUCJHTGLMGQ-KMTFSWQUSA-N 363.571 3.579 30 1 FHEF C=CC[C@H]1C[C@@]2(C/C=C(\C)COC(=O)c3ccccc3)OCOC2=CC1=O 210686472 IWDSEBFYBFZXFE-GQGHLHHRSA-N 368.429 3.972 30 1 FHEF CN(Cc1ccncc1)c1ccc(OCCCCCCC(=O)NO)cc1 40764365 HZALGOAFPDJAFC-UHFFFAOYSA-N 357.454 3.553 30 1 FHEF COc1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2[C@H](C)C#N)cc1 587650736 SGJBTZOLXNTULI-GFCCVEGCSA-N 354.431 3.874 30 1 FHEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#CCCO)cc1)CC2=O 587492852 YVKHZJPDWFTULT-OAQYLSRUSA-N 350.414 3.785 30 1 FHEF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587094910 WCSJSBKPOHIISA-RXMQYKEDSA-N 357.229 3.850 30 1 FHEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c1F 587893612 ZJTJBJXUPWRFDP-UHFFFAOYSA-N 366.219 3.857 30 1 FHEF CC1(C)[C@H]2CC[C@@H]3CC=C[C@H]4C(=O)C(CCC[C@@H]5CCNC(=N)N5)=C(C2)[C@@]341 2356360002 XBPMQMRRGAUBNS-LDBYZBPPSA-N 367.537 3.941 30 1 FHEF CC=C[C@H](O)CC1=C(CCCCCCCC(=O)OC)[C@H](OC)CC1=O 2356710674 NUBCAXKWKWEUNG-HNAYVOBHSA-N 352.471 3.502 30 1 FHEF C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2ccccc21 38142822 VVVYRHDZSSSOMJ-UHFFFAOYSA-N 371.444 3.995 30 1 FHEF C=C[C@@]1(CO)CC[C@@H]2[C@](C)(CC[C@@H]3[C@@](C)(C(=O)OC)CCC[C@@]23C)O1 40846937 LSNONBLZVRJNJD-JSQCKWNTSA-N 350.499 3.868 30 1 FHEF O=C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351813 HFUUVHNPIPCGIE-RBBKRZOGSA-N 362.356 3.985 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ncc([N+](=O)[O-])cc1Br 587910550 HJUGGTJSIKDVQG-UHFFFAOYSA-N 367.586 3.814 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)cc(N)c1N 587915470 VSQHYIQIPGOQTG-UHFFFAOYSA-N 356.731 3.811 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(CCNC(=O)C(F)F)c1 587914678 LKHJTPQZJYHWBS-UHFFFAOYSA-N 363.791 3.672 30 1 FHEF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cccc(C#N)c2[nH]1 587198684 PUNXWFCLQSXQCF-UHFFFAOYSA-N 367.412 3.960 30 1 FHEF C[C@]1(C#C[Si](C)(C)C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962709249 QHQPUNBPYSDDMS-GDBMZVCRSA-N 373.422 3.539 30 1 FHEF C[C@]1(c2cc(C#N)ncn2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963204531 MFASLHBLKNKRHB-FYYLOGMGSA-N 365.440 3.735 30 1 FHEF N#CCCn1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1=O 13826703 YPXVVHAGDCBOAE-UHFFFAOYSA-N 355.781 3.649 30 1 FHEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@]13O[C@@]14CC[C@H](C1=CC(=O)OC1)[C@@]4(C)CC[C@H]23 2356338119 NPQJYTKOLRTWRO-WUEQYNMOSA-N 372.505 3.765 30 1 FHEF C=CCNC(=O)[C@@H](CCCCC)N(CC(C)(C)C)C(=O)c1cccnc1 28952987 TWDUENTXOLLKAV-GOSISDBHSA-N 359.514 3.821 30 1 FHEF COc1cc(Nc2cncc(-c3cccc(C#N)c3)n2)cc(OC)c1OC 35950336 LZUWHUVYWDFJSH-UHFFFAOYSA-N 362.389 3.785 30 1 FHEF CCOC(=O)CN[C@@H](C)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904379 KNHGIDMJKZZPBB-HNNXBMFYSA-N 371.864 3.962 30 1 FHEF CCOC(=O)C(=O)c1ccc(OC)cc1C#Cc1cc(Cl)ccc1OC 587901750 QGFKCLSGBXCTDX-UHFFFAOYSA-N 372.804 3.503 30 1 FHEF N#CC[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573262 YRXPVROUHSFXJH-SIKLNZKXSA-N 373.364 3.869 30 1 FHEF C#CCCC[C@@H]1CC[C@]2(CC1=O)N[C@H](C)Cc1c(OC)ccc(OC)c12 963631416 DHOIPROHVDRJIP-XCGNWRKASA-N 355.478 3.606 30 1 FHEF CC1CCC(/N=C(\O)[C@@]2(C)CCC(=O)N2Cc2ccc3c(c2)OCO3)CC1 4892605 IEEVRIWZIPJJFJ-UTKRZORCSA-N 372.465 3.832 30 1 FHEF COc1ccc(-n2c(C)nc3cc(/C(O)=N/C[C@@H]4CCCO4)ccc32)cc1 20757812 PMLFEKCHWVTXQT-SFHVURJKSA-N 365.433 3.826 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](O)C=C(C)CC[C@H]12 2356464983 VZFHEYSZOLTWDN-XRXFAXGQSA-N 374.477 3.790 30 1 FHEF COc1cc(-c2noc(C)c2C#CC2(N)CCCCC2)cc(OC)c1OC 12474658 WZCYXSUDTICURT-UHFFFAOYSA-N 370.449 3.689 30 3 FHEF CC(C)C[C@@H](c1nnnn1C)N(CC(C)C)c1ccc(C#N)c(Cl)c1 42967107 DCCNEGBQLUHRSI-KRWDZBQOSA-N 360.893 3.985 30 1 FHEF Oc1ccc(Br)cc1/C=N/CCSCCc1ccccn1 45290843 WDLMCWWYXKDLTD-LDADJPATSA-N 365.296 3.945 30 1 FHEF CCCCCCOc1cc(O)c2c(c1)C1=CC(=O)C(O)=C[C@]1(C)OC2=O 45339723 UHVLHCXFMZMXFM-FQEVSTJZSA-N 358.390 3.688 30 1 FHEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)C[C@H](O)C[C@H]2[C@H](OC(=O)/C=C(/C)CC)[C@@H]1O 238764109 KLNGKMLEONBTFG-RNYPYJFBSA-N 350.499 3.625 30 1 FHEF COC(=O)c1ccc(-c2ccc([C@H]3COC4(C=CC(=O)C=C4)O3)cc2)cc1 96916489 PYJYUMWUMCXRHL-HXUWFJFHSA-N 362.381 3.620 30 1 FHEF C#CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C(=O)OC 587903896 UKQWUAFFFYAEFX-UHFFFAOYSA-N 354.789 3.547 30 1 FHEF O=[N+]([O-])c1cnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586910097 LRGZOEYXDFCAMD-SFHVURJKSA-N 372.425 3.516 30 1 FHEF Cc1cccn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12 587890690 QTROXFDLEDAMEE-UHFFFAOYSA-N 372.255 3.660 30 1 FHEF COC(=O)c1cc(Cl)c2[nH]c(C#Cc3ccc([N+](=O)[O-])c(C)c3)nc2c1 587262150 OHXWLSZXXYPBAI-UHFFFAOYSA-N 369.764 3.619 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC[C@H](C)F)cc2)cc1 169706335 LPJZEUVEFWWCNL-IRXDYDNUSA-N 353.437 3.890 30 1 FHEF CCN(c1ccccc1)c1cc(O)c2c(C/C=N/C(=O)OC)n[nH]c2c1O 169723094 PYHCSJREOUWUCF-KEBDBYFISA-N 368.393 3.512 30 1 FHEF N#Cc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(O)c(O)c2O)cc1 1857593364 GJXFIQIBGAJRMR-UHFFFAOYSA-N 361.279 3.751 30 1 FHEF COc1ccc(CCNc2cc(-c3cccc(CC#N)c3)nc(OC)n2)cc1 66058916 MNFHQAYZTGXMDS-UHFFFAOYSA-N 374.444 3.881 30 1 FHEF COC(=O)CSC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(C)cc2)[C@H]1C#N 36023223 JGHOIHFMOXOEGT-KDOFPFPSSA-N 368.458 3.544 30 1 FHEF COc1ccc2cc3c(nc2c1)C1=C([Si](C)(C)C)C(=O)C[C@@H]1C[C@@H]3O 198003577 LLFGZHHEIQWCBU-LRDDRELGSA-N 353.494 3.901 30 1 FHEF CC(C)[C@@H](NC(=O)c1cc2ccccc2n1C)C(=O)c1ccc(C#N)cc1 84707314 VPUPKQJXPYSPGR-HXUWFJFHSA-N 359.429 3.687 30 1 FHEF C=C(C)CCc1c(O)cc(OC)c(C(=O)[C@@H]2O[C@@H]2c2ccc(O)cc2)c1O 95099521 CIUPMWDDTVGBLH-RTWAWAEBSA-N 370.401 3.644 30 1 FHEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cc(O)c(Br)cc1O 587901225 WHGJYULHTLIART-UHFFFAOYSA-N 353.599 3.922 30 1 FHEF N#Cc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O 587573552 SQKBCMUHTGNHEQ-UWJYYQICSA-N 359.337 3.672 30 1 FHEF CC1=C(c2ccc3nc(/C=C/C(=O)c4ccc(C)cc4)[nH]c3c2)NNC(=O)C1 587965232 IKVGVZVBADOHAX-MDZDMXLPSA-N 372.428 3.523 30 1 FHEF CC1=C[C@H](OC(=O)c2ccc(O)cc2)[C@H]2[C@](C)(CC[C@@]2(O)C(C)C)CC1=O 206453839 IUZVQQNKQMFGQK-SEIRJHJZSA-N 372.461 3.640 30 1 FHEF COc1ccc(N/N=C(\N=N\c2nc(=O)cc(C)[nH]2)c2ccccc2)cc1 13143117 PYKBAXLXTFFKFP-GJHMYLDPSA-N 362.393 3.645 30 1 FHEF C=C[C@@H](c1ccccc1)C1(O)c2cccc(O)c2C(=O)c2c(O)cccc21 1865113 OQOLQTJRBOLEFT-HNNXBMFYSA-N 358.393 3.848 30 1 FHEF COc1cccc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)c1 103271576 GVICUYJBNBHXIZ-UHFFFAOYSA-N 361.405 3.530 30 1 FHEF COc1cccc(Oc2ccc(/C(=N/O)N3C[C@@H](C)C[C@@H](C)C3)cn2)c1 72102702 WVQVAIGKNDNAOT-RNHGDLTASA-N 355.438 3.996 30 1 FHEF CC(C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCc1ccccc1 136949450 AVLNTTBZNFFQQT-PKNBQFBNSA-N 363.461 3.996 30 1 FHEF Cc1ccccc1-c1csc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1 82065325 XQUUKTFKAGUQSR-KRWDZBQOSA-N 369.490 3.508 30 1 FHEF CCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@H]1[C@H](O)CO 44117916 ZQDRNBBCEGUCAJ-AEFFLSMTSA-N 372.502 3.752 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(Br)cnc1Cl 587910832 VCSFSKLAXAKBKP-UHFFFAOYSA-N 358.022 3.954 30 1 FHEF N#Cc1ccc(OCc2nc3cc(C#N)cc(Br)c3[nH]2)cc1 587190336 KFEIUTSALSRHBG-UHFFFAOYSA-N 353.179 3.648 30 1 FHEF Cc1cccc(/C=N/NC(=S)NCCc2c[nH]c3ccc(Cl)cc23)n1 1857614291 RAGUVYXGRMLIJY-SSDVNMTOSA-N 371.897 3.565 30 1 FHEF COc1ccc(Cl)cc1-c1cc(-c2ccccc2)c(C(=O)N=C(N)N)o1 28822481 HTGDIIRXSLGZJD-UHFFFAOYSA-N 369.808 3.689 30 1 FHEF CC(C)=CC[C@@]12C(=O)C=CC(=O)[C@]13CC(C)=C[C@H]2c1c(O)ccc(O)c13 95913726 PDQBHONFOHDGLI-CUJSYCCXSA-N 350.414 3.834 30 1 FHEF biogenic,in-vitro C#CCS(=O)(=O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 299810377 UZLSFKCEBHMYEE-QFJIJFTOSA-N 374.546 3.935 30 1 FHEF COc1ccc(CN2CCO[C@H](COc3cccc(C#N)c3)C2)cc1Cl 653723564 AVHARTJXRNCLOS-SFHVURJKSA-N 372.852 3.500 30 1 FHEF CC1=CC(=O)[C@H](c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)C(=O)O1 587207937 ZHNYNMIYXPFOAZ-FQEVSTJZSA-N 355.349 3.560 30 1 FHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1C=O 587877379 HMDGOTBBKVBACP-UHFFFAOYSA-N 360.240 3.825 30 1 FHEF Cc1nc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895696 JPFQUXVDSCNKBH-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF CCCCC1=C[C@H]2C(=O)C(C(=O)OC)=CN=C2C=C1OCc1ccccc1 4217077 MBNMXALQYHWOAC-QGZVFWFLSA-N 365.429 3.914 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(Br)cc2)cc1 113410487 JEZGKVQDTGMMCC-AWEZNQCLSA-N 356.263 3.916 30 1 FHEF C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@@H]3OC(=O)C(C)(C)[C@H]3[C@@]2(C)CC(=O)O)O1 2356785632 ALHPDGJOEFXLIT-TXUXLDAJSA-N 350.455 3.569 30 1 FHEF C=C1C(=O)OC2=C(C)CCC=C(C)CC[C@@H]3O[C@]3(C)[C@@H](OC(C)=O)C[C@@H]12 2356793770 KSCKOQZTXWHUSS-NTLWEQJWSA-N 360.450 3.989 30 1 FHEF CC1(C)C[C@H](NC(=S)Nc2ccc(C#N)cc2)c2cc(N)ccc2O1 72175393 HGWNQEDPDMKDQY-INIZCTEOSA-N 352.463 3.729 30 1 FHEF C#CCCN1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 1911583463 AORZRIWIZFPXDQ-LJQANCHMSA-N 369.262 3.816 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2ccccn2)N1 587768367 CQMMDNPLEOVJLW-JUKMUDQWSA-N 363.230 3.541 30 1 FHEF Cc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587893872 IFLHHHUVRFWTLS-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF C[C@](O)(C#Cc1cccc(-c2c[nH]c3c[nH]c(=N)nc23)c1)C1CCCCC1 1857562682 ZKILWZWYLIZLPB-QFIPXVFZSA-N 360.461 3.720 30 1 FHEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(O)c(OC)cc3F)OCOC2=CC1=O 1857582748 NBQLFTNZXOUHIO-KQHSUYLTSA-N 362.397 3.511 30 1 FHEF C=C1C[C@@]2(C(=O)Nc3ccc(Br)cc3F)C=CC(=O)[C@@H]1C2 53229660 HWFTYQMWQHDPDS-BZNIZROVSA-N 350.187 3.618 30 1 FHEF COc1ccc2c(c1)CCC(=O)/C2=C/c1ccc(OC)c(OC)c1OC 103064929 WIYWCYGHDWWFMT-SFQUDFHCSA-N 354.402 3.777 30 1 FHEF N#CCNC(=O)[C@@H](CC1CCCCC1)C(=O)Nc1cccc2c1CCCC2 34337707 YTNNYXQCEKQDSV-LJQANCHMSA-N 367.493 3.730 30 1 FHEF c1ccc(CSc2ncccc2-c2nnc(SC[C@@H]3CO3)o2)cc1 95587307 LVSJPZNDUHGBJB-ZDUSSCGKSA-N 357.460 3.915 30 1 FHEF C=CCCO[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587598859 CAGOFKPXEKZLEE-OPYAIIAOSA-N 352.386 3.848 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCC(C)(C)C)cn1 587913589 XYXQAUFIEZTLCE-UHFFFAOYSA-N 356.853 3.919 30 1 FHEF CC(=O)C1=C(O)[C@@H]2Cc3c([nH]c4cccc(CC=C(C)C)c34)[C@@H](C)N2C1=O 2356326714 YNXOAFCRRKBQSY-PXAZEXFGSA-N 364.445 3.906 30 1 FHEF O=C(/C=C/c1cccc(I)c1)c1ccccc1O 6567782 DPFAPCKKVJNIOJ-CMDGGOBGSA-N 350.155 3.893 30 1 FHEF COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3C)cc1)C2=O 58575636 FXHZQFBIYPCEBN-XKZIYDEJSA-N 358.417 3.956 30 1 FHEF COc1ccc(/C=C/C(O)=C/C(=O)c2c(O)cccc2OC)cc1OC 103088372 UVCHKQGNKMMSJV-YYKRUEADSA-N 356.374 3.756 30 1 FHEF CCCCCCCCCCNC[C@H](O)c1ccc(O)c(C(=O)OC)c1 49605562 GZYYNKBSBDADDG-IBGZPJMESA-N 351.487 3.943 30 1 FHEF C#CCN1C(=O)[C@@]2(OC[C@@H]3Cc4ccccc4[C@H]3C=C2C)c2ccccc21 195368653 NFWVXJSXXNNEFS-WXVUKLJWSA-N 355.437 3.794 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]2(C(=O)O)[C@H]1CC(=O)c1ccoc1 85720966 IJCSVMIPHDKTFH-YDGZCJQPSA-N 360.406 3.781 30 1 FHEF biogenic COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCCCC2)nc1 587907793 GDVNETMLRZODRK-UHFFFAOYSA-N 354.837 3.770 30 1 FHEF COc1cccc([C@@]2(CC#N)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1 962561552 DFDPSPYCHIOMMI-NYHFZMIOSA-N 366.461 3.746 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(S)C[C@@H](O)C[C@H](S)[C@]34C)[C@H]1CC[C@@H]2O 2356319173 KIBKUPGGOWPDIJ-XEBGCLJISA-N 356.597 3.712 30 1 FHEF CC(C)(C)NC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCN4C3=CC[C@@]21C 100819535 RNZZVODXMPJOQO-ORGXJRBJSA-N 356.510 3.790 30 1 FHEF CCOC(=O)C(=O)C1=C(O)[C@@]2(C)CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]2C1 28523273 SPOIWIUASOJGFS-UTAOTPEMSA-N 370.445 3.803 30 1 FHEF CC(C=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O)=C[C@H](C)[C@H](C)O 2356619082 SSYPDPRDJOVODP-KBPBESRZSA-N 369.417 3.568 30 1 FHEF Cc1c(Cc2ccc(C#N)cc2)nc(SCc2ccc(C#N)cc2)[nH]c1=O 28862909 CBCSEDVECPVANE-UHFFFAOYSA-N 372.453 3.705 30 1 FHEF COC1=CC(=O)[C@@H]2O[C@]3(C[C@@H]2C1=O)C(C)=CC[C@@H]1C(C)(C)CCC[C@@]13C 2356798156 OYCWIIWBKSTYNN-ZKCBBZMJSA-N 358.478 3.995 30 1 FHEF C1=C(CS/C(=N\C2CCCC2)NC2CCCC2)N2CCN=C2S1 49841502 MVAYOLUSHUJRDR-UHFFFAOYSA-N 350.557 3.810 30 1 FHEF C=C(CC[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C)[C@H](O)CO 238784006 DANBTIIHDBBCPU-VXXGZENSSA-N 350.499 3.628 30 1 FHEF CC=CC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)C[C@]2(OC)CC1=O 2356368568 MMNWCQHPSXQSTN-XCAIGLTISA-N 370.445 3.784 30 1 FHEF COc1ccc(C(=O)/C=C/c2cc(C)c3c(c2)[C@H]2OC[C@H](CO3)O2)cc1 102926060 OJELPQXOQSVMRP-YPPMWDBKSA-N 352.386 3.706 30 1 FHEF COC(=O)[C@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)CC[C@@]1(C)O[C@H]1CO 2356681004 AXGZDXZMVQUPNW-ULJRTVLZSA-N 350.499 3.868 30 1 FHEF CC[C@H](C)[C@@H](C[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O 34803182 UWKBMLKSEHDNOL-DZOHQFGASA-N 363.523 3.656 30 1 FHEF COc1ccc(C(=O)/C=C/c2cc(C)c3c(c2)[C@H]2OC[C@@H](CO3)O2)cc1 73199903 OJELPQXOQSVMRP-MZMUDNTISA-N 352.386 3.706 30 1 FHEF C[C@@H]1O[C@]12[C@H]1C[C@H]3O[C@@H]2O[C@]32[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 96929558 PIAIPQKSLMXABP-PRMJRJGLSA-N 374.521 3.651 30 1 FHEF N#Cc1nc(Cl)cc2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)[nH]c12 587109529 XGHDDDFXRFLKQJ-UHFFFAOYSA-N 366.686 3.867 30 1 FHEF C[C@H](C#N)[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589931 YWHQROKQSIBOAK-YFYZNPQRSA-N 372.380 3.804 30 1 FHEF COc1ccc(-c2ccccc2)cc1[C@@H](C)C#Cc1c(C)nc(N)nc1N 169307119 PFZXPVFWXCUAJW-AWEZNQCLSA-N 358.445 3.780 30 1 FHEF COc1ccc2c(=O)c(C#CCOC(=O)CCCCC(C)C)coc2c1 64572966 AKJKLAPISKPJPN-UHFFFAOYSA-N 356.418 3.913 30 1 FHEF CO[C@@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccccc1C 40864250 FYNPCFBWQCDSHT-MLPWYGTASA-N 351.406 3.568 30 1 FHEF O=C([C@H]1C[C@@H]2CC[C@H]1C2)N1CCc2nc(C#Cc3ccccc3)sc2C1 96273039 VDONLXKRWQWXBB-SQNIBIBYSA-N 362.498 3.864 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccnc2)([C@@H](C)C#N)N1 587773817 JXRYHZLEOMDTRL-IUUKEHGRSA-N 374.257 3.921 30 1 FHEF N#Cc1cc(Br)c2nc(C=NOCc3ccccc3)[nH]c2c1 587191421 ZQRVEKMVQQVRTO-UHFFFAOYSA-N 355.195 3.748 30 1 FHEF C[C@H](O)[C@@]1(c2ccc(C#N)cc2)c2ccsc2CCN1Cc1ccco1 962706485 MFGIMIQSEDMTPX-YCRPNKLZSA-N 364.470 3.895 30 1 FHEF CC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2C[C@H](C)CCCC(C)C)C1 1857575915 HLIPJPLXGAMLFM-ODZKNYGOSA-N 350.455 3.602 30 1 FHEF N#Cc1ccc(Oc2ccc3nc(C(=O)NCc4ncco4)ccc3c2)cc1 584630295 XEQUNKWNLPXHDC-UHFFFAOYSA-N 370.368 3.817 30 1 FHEF N#Cc1c(O)c2c(-c3ccc(F)cc3)c(Br)sc2[nH]c1=O 28819364 GPUPWTUNYSUIRU-UHFFFAOYSA-N 365.183 3.735 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C[C@H](O)C(C)=CC(=O)O 2356434571 WOWQUELSNFDJRP-WKKSIBQESA-N 350.455 3.632 30 1 FHEF CCCCCCCCCCCCCC[C@@H](N)CN(CC(=O)O)CC(=O)O 43860736 ZJAXFVBLNWDCMN-GOSISDBHSA-N 372.550 3.876 30 1 FHEF C#CCCN1C(=O)/C(=C/C(=O)Nc2ccc3ncccc3c2)c2ccccc21 299858782 GYMVYYNQDBVNGH-XDJHFCHBSA-N 367.408 3.627 30 1 FHEF Cn1cc(-c2ncc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)s2)cn1 587021116 FNFYTFCHVLMEQQ-UHFFFAOYSA-N 374.351 3.977 30 1 FHEF Cc1cc(C)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587877989 XFTLXIXDNZIHTO-UHFFFAOYSA-N 361.272 3.903 30 1 FHEF C#CCCCO[C@@H]1CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587810730 LNYBUVQNLUVGPY-JBBXEZCESA-N 366.274 3.910 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2[nH]cnc2c1 587889408 VNQIYFWQLGWKQK-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF CC(C)(C)c1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1 587261394 ARDDDZPWMPTXMJ-UHFFFAOYSA-N 365.389 3.917 30 1 FHEF COc1cccc([C@]2(CC#N)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1 962561553 DFDPSPYCHIOMMI-OYHNWAKOSA-N 366.461 3.746 30 1 FHEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12[C@H]1C=C[C@H]2C[C@@H]1C(=O)O 963196707 XRLZHSAMFXIRFD-SFKIGLBJSA-N 370.452 3.912 30 1 FHEF CC1(C)[C@H]2CC[C@@H]3CC=C[C@@H]4C(=O)C(CCC[C@@H]5CCNC(=N)N5)=C(C2)[C@]431 2356360003 XBPMQMRRGAUBNS-UEKWDUCSSA-N 367.537 3.941 30 1 FHEF CO/N=C(\c1ccccc1/C=N/O[C@H](C)c1ccccc1)c1nccn1C 103191122 IINQEMKRGANVSL-GUDMSHIESA-N 362.433 3.931 30 1 FHEF N#Cc1ccccc1-c1nc(N)c2cc(CN3CCC(F)CC3)sc2n1 118598265 PSCRTJGQNSAVHU-UHFFFAOYSA-N 367.453 3.746 30 1 FHEF C=C[C@@H](C#CC#C[C@H](CCCCCCCCOC(C)=O)C(C)=O)OC(C)=O 2356708300 KQRDAEXCQKNKCV-VXKWHMMOSA-N 374.477 3.610 30 1 FHEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@@]2(CC(C)=C[C@@H](O)C1)OCCN2C3=O 2356794958 LOSUIZIXDPLWEQ-PNLZDCPESA-N 357.494 3.725 30 1 FHEF CCOC(=O)CSC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O 40762976 XIVOFORJYLWKQI-UHFFFAOYSA-N 367.426 3.686 30 1 FHEF C/C=C/c1ccccc1[C@H]1[C@@H](CO)N(C(=O)Nc2ccccc2F)[C@H]1C#N 95797339 RXGQLPBQHQRCCB-YNQABYHASA-N 365.408 3.743 30 1 FHEF CCOC(=O)c1cnc2cc(C#Cc3cc(Cl)ccc3OC)ccn12 587912520 JMBJZJOXILKSTD-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Cl)cc1F 587894047 QBKUJVMGTRDZLT-UHFFFAOYSA-N 371.626 3.891 30 1 FHEF C[C@@H](O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882337 VLLHGCOWWWIXQB-CYBMUJFWSA-N 362.256 3.757 30 1 FHEF COC(=O)[C@@H]1CCc2cc(C#Cc3cc(Cl)ccc3OC)ccc2N1 587908647 DYUKODHVLCJMPI-SFHVURJKSA-N 355.821 3.648 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2ccncc2)N1 587779782 VZNFLLSICSLVAO-PGQWDYDZSA-N 363.230 3.541 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cnn(-c3ccc(C#N)cc3)c1C)O2 587391083 KKVAJMRKQLQXBO-JOCHJYFZSA-N 372.428 3.824 30 1 FHEF Cn1cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)c2ccccc21 200842293 NGOPKNYMXAACGP-UHFFFAOYSA-N 357.369 3.911 30 1 FHEF C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O 2356430363 JSFOHQVKKXRNJH-XXZPDZNDSA-N 360.494 3.667 30 1 FHEF COc1cc(C(=O)ON=C2c3ccccc3C(=O)c3ccccc32)ccc1O 58603557 ZSWZSEKGCWLZRV-UHFFFAOYSA-N 373.364 3.555 30 1 FHEF COc1cc(/C=C/C(O)=C/C(=O)c2ccc(O)cc2)cc(OC)c1OC 103139771 LXMFMLKUKGGCOG-RYWHRAMASA-N 356.374 3.756 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(Oc3ccccc3)nn2)cc1 142908607 JCPRCBARYCHINF-KRWDZBQOSA-N 371.440 3.736 30 1 FHEF CC1(C)CC(=O)C2=C(C1)Oc1c(O)cccc1[C@H]2n1nnc2ccccc21 299831225 IZNWWMAMRNHAGR-LJQANCHMSA-N 361.401 3.762 30 1 FHEF C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1ccccc1[N+](=O)[O-] 299847720 OCJKCBZPJFOVGN-SLAYPKMVSA-N 366.417 3.788 30 1 FHEF N#Cc1cc(Br)c2[nH]c(Cc3c(F)cncc3Cl)nc2c1 587175576 FOQAFIPIYLOTLW-UHFFFAOYSA-N 365.593 3.975 30 1 FHEF Clc1ncnc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc12 586910922 TZYITYZHLBLXBP-OAHLLOKOSA-N 362.861 3.656 30 1 FHEF N#Cc1c(C(F)(F)F)cc(NCc2ncccn2)n2c1nc1ccccc12 1857614850 IAGYVTTVQMWIAK-UHFFFAOYSA-N 368.322 3.780 30 1 FHEF C=C(CCCC(C)=O)[C@@H]1C(=O)OCC(=CCC=C(C)C)[C@H]1CC(=O)OC 2356466104 TXCZHTFBJRVHRW-QUCCMNQESA-N 362.466 3.937 30 1 FHEF CC(=O)OC(C)(C)[C@@H]1CC2=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@H]1OC(=O)C(C)C 2356505408 DCMJUVYIZMYNQN-QZSAOPTASA-N 364.482 3.848 30 1 FHEF COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@H]2C#N)cc1 38202129 YGUPUXLNSFABEW-CRAIPNDOSA-N 350.418 3.814 30 1 FHEF C#C[C@@H](C)Nc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12 71294634 QZDGCIBNFGXXRJ-CYBMUJFWSA-N 360.442 3.737 30 1 FHEF CS/C=C(/C)C(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C 238752183 GDVJBLHFEZZYGQ-NQKZJHDASA-N 364.507 3.808 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@H]3C[C@H](O)c4ccccc43)nc2c1 586900538 CUQPJXXSHADRBX-WFASDCNBSA-N 354.207 3.766 30 1 FHEF COCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882180 OGPVXRMQDBCYCQ-UHFFFAOYSA-N 362.256 3.850 30 1 FHEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894783 ZUHIVJJVKGNUGF-UHFFFAOYSA-N 364.203 3.655 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cn1 587895876 KWJLQPIDPOAEAF-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF CC(C)=CCC/C(C)=C/CCC#CCO[P@@](=O)(O)OP(=O)(O)O 169335291 HPRZFNDFSMUTCZ-GXDHUFHOSA-N 366.287 3.689 30 1 FHEF CS(=O)(=O)O[C@H]1CCC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)C1 1857596927 PENHSPZKAODAGN-CABCVRRESA-N 372.442 3.949 30 1 FHEF C[C@H](O)CCCCCCCCCCC=CC#CC=COC[C@H](O)CO 2356688700 JPVHGPAQJWEPFH-LEWJYISDSA-N 352.515 3.711 30 1 FHEF COc1ccc(C2=CC3=NOC(=O)[C@H]3[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 299824828 DVYJCNWIQCVAAV-MJGOQNOKSA-N 364.357 3.703 30 1 FHEF N#Cc1cc(Br)c2[nH]c(-c3cc(F)c(F)c(N)c3F)nc2c1 587136453 HQXAYSJBPXWSRD-UHFFFAOYSA-N 367.128 3.864 30 1 FHEF N#Cc1ccc2c(c1)CCC[C@]21c2c(Cl)ccc3c2CCN1[C@@H]3C(=O)O 962565489 AFOOWWTVJWBMKL-PZJWPPBQSA-N 364.832 3.789 30 1 FHEF Nc1ncc(-c2ccccc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1 1857603207 PGQYAFNFZONXQV-WYMPLXKRSA-N 357.417 3.825 30 1 FHEF COCOc1cccc(CN2CC[C@@](C)(Oc3cccc(C#N)c3)C2)c1 61906579 YYXWKGUDTUGLTP-OAQYLSRUSA-N 352.434 3.584 30 3 FHEF COc1cc(C(=O)/C=C/c2cccc(NC(C)=O)c2)cc(OC)c1OC 29566770 SFJKMFGXSALUSE-CMDGGOBGSA-N 355.390 3.567 30 1 FHEF COc1ccc(/C=C2\C(=O)ON=C2c2ccc(Br)cc2)cc1 73274403 CFULEOIKQZVYRT-GDNBJRDFSA-N 358.191 3.802 30 1 FHEF C=CCc1cc(OC)c2c(c1)[C@@H](CO)[C@@H](c1ccc(OC)c(OC)c1)O2 196272245 LVZKPZQWUGCSQU-OXQOHEQNSA-N 356.418 3.651 30 1 FHEF C[C@@H](O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879088 ISHWQSOKXMTVJK-CYBMUJFWSA-N 362.256 3.757 30 1 FHEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)cc1OCC#N)CC2=O 587468144 ICEWHJWIUXMEIV-HXUWFJFHSA-N 367.401 3.962 30 1 FHEF C=CCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OC)c1OC 587443334 OROHQZSBLWMCCM-IERDGZPVSA-N 366.413 3.930 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](C#N)c1ccc(Br)cc1)O2 587372660 QNBNYSKLSYTMOU-WMLDXEAASA-N 371.234 3.981 30 1 FHEF COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC(=N)[C@@H]2C#N)cc1OC 169688869 GYPBGDKQVYWPSC-PXAZEXFGSA-N 354.406 3.578 30 1 FHEF CC(C)=CCCC(C)=C[C@@H]1C[C@](C)(O)[C@H](CC2=C(O)[C@@H](O)CCC2=O)O1 2356497822 AGIQMOPLGHERJR-CCMRYFRJSA-N 364.482 3.514 30 1 FHEF O/N=C(\NCc1ccncc1)c1ccnc(Oc2ccc(Cl)cc2)c1 72183581 NGWQTYKDXIIQML-UHFFFAOYSA-N 354.797 3.848 30 1 FHEF Cc1ccc(C)c(CSc2nc(O)c(C#N)c(C3CCN(C)CC3)n2)c1 84668763 YMFBONQHSYPUEV-UHFFFAOYSA-N 368.506 3.772 30 1 FHEF C=C(C1=CC(=O)C(C)=C(OC)C1=O)[C@H](CC=C(C)C)OC(=O)/C(C)=C/C 85851385 YFAZZIGYKCIRKY-RORWEDLISA-N 358.434 3.776 30 1 FHEF C#CCCC[C@@H]1CC[C@@]2(CC1=O)NCCc1cc3cccc(OC)c3nc12 963059704 TVEDWNGQMHGTQG-MWTRTKDXSA-N 362.473 3.757 30 1 FHEF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CCC#N)c1ccc(C#N)cc1 963607106 JAIKRVNZIUNIGK-IVZQSRNASA-N 361.445 3.657 30 1 FHEF N#C[C@@H](C(=O)/C(=N/N)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 5722409 WZZDCVFKWCYXCM-QPZCEUDHSA-N 371.227 3.792 30 1 FHEF CNC(=O)/C(=N/OC)c1ccccc1COc1cc(Cl)cc(Cl)c1 103192222 LTSIFGZJQPHTMK-LTGZKZEYSA-N 367.232 3.669 30 1 FHEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](C)C=CCC(C)=CCC[C@@]3(C)O[C@H]3C[C@H]12 2356800706 RDMABEXMKUIFBC-ADTPJERDSA-N 374.477 3.886 30 1 FHEF CCCc1c(O)ccc2c1O[C@]([C@H](C#N)C(=O)OCC)(C(C)(C)C)CC2=O 587470645 VMDWIUHIYXLLJG-QVKFZJNVSA-N 373.449 3.798 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1noc2ccccc12 587890538 LLZPFERMOIRKDK-UHFFFAOYSA-N 359.212 3.845 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(-c2nc(O)[nH]c2O)ccc1F 587916934 YXHSFVUDYXKKRU-UHFFFAOYSA-N 358.756 3.689 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N)c(C#N)c2)N1 587750375 TYZXPEBDHKJADS-MLCYQJTMSA-N 374.257 3.840 30 1 FHEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12[C@H]1C=C[C@H]2C[C@@H]1C(=O)O 963196701 XRLZHSAMFXIRFD-RLEHGOAJSA-N 370.452 3.912 30 1 FHEF CC1(C)OB(c2ccc3c4c2N(CC4)[C@]32C=COc3ccccc32)OC1(C)C 963159634 QTXVHYZPUQIAGY-HSZRJFAPSA-N 373.261 3.512 30 1 FHEF C[C@](O)(C(=O)Nc1ccc(C#N)c(Sc2ccccc2)c1)C(F)(F)F 13760141 HSWBBZLWIGINOW-INIZCTEOSA-N 366.364 3.961 30 1 FHEF C/C(=N\NC(=N)N)c1cc(Cl)ccc1OCc1ccc(Cl)cc1 28888859 PBBMNRLZQDKFFX-UFFVCSGVSA-N 351.237 3.779 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(Oc3ccccc3)n2)cc1 113414095 CSAXVTDTRIMNBY-QGZVFWFLSA-N 371.440 3.736 30 1 FHEF COc1c(O)c(C[C@H](C)O)c(O)c2c1[C@]1(C)CCC(C)=C(C)C1=CC2=O 2356655822 LUERTSKEFYQLBF-WIUDPPPLSA-N 358.434 3.540 30 1 FHEF C=C1CN2[C@H]3CC[C@@H]2[C@@H]1[C@@H](c1ccc(I)cc1)C3 34867578 GAMXLCNZCZEZGS-JJXSEGSLSA-N 351.231 3.798 30 1 FHEF CO[C@H]1Cc2sc(/C=N/O)cc2C2(CCN(Cc3ccccc3)CC2)O1 84723208 FMTCCIRAFKBDLT-DBRLUCFCSA-N 372.490 3.593 30 1 FHEF CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCN4)cc3)ccc21 299862522 NEVWOSYUONZQPN-IBGZPJMESA-N 360.417 3.626 30 1 FHEF N#Cc1nc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c2nc1C#N 587015684 HOLYYRQCMUOVLZ-UHFFFAOYSA-N 363.793 3.540 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(F)cc1O 587893229 OCFJELBOMJHELU-UHFFFAOYSA-N 370.182 3.688 30 1 FHEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cn(C)c4ccccc14)[C@@H](C2)C3=O 587431049 MBILJXFYNQAYFM-KSFYIVLOSA-N 358.397 3.743 30 1 FHEF N#Cc1cc2nc(C(=O)c3c(Cl)ccc(F)c3Cl)[nH]c2cc1C#N 587132608 FRSOUUKCXYMEEF-UHFFFAOYSA-N 359.147 3.983 30 1 FHEF C/C1=C/[C@@H](O)C(C)(C)CCC[C@@]2(C)O[C@@H]2C[C@H]1OC(=O)c1ccc(O)cc1 169692871 CQJZWOPZKMRYLL-FSVKWTTRSA-N 374.477 3.983 30 1 FHEF O=C1C2=C(NC(=S)N[C@@H]2c2cccc(Br)c2)c2ccccc21 101466644 SOYOXOXAXREIQP-CQSZACIVSA-N 371.259 3.576 30 1 FHEF CNC(=O)/C(=N/OC)c1ccccc1COc1cc(C)c(Cl)c(C)c1 103192486 ADTUABMHSPBNIR-RELWKKBWSA-N 360.841 3.632 30 1 FHEF CC=C1C(=O)C[C@@H]2[C@@H]3CC[C@H](CC(=O)O)[C@](C)(CC(=O)O)[C@H]3CC[C@@]12C 2356426079 OYIPETGGBDETFA-MIYIGTQASA-N 362.466 3.920 30 1 FHEF N#Cc1ccc(Cc2nc3c4c(ccc3c(C(=O)O)c2O)CCCC4)cc1 28603968 UIKAGPBEJOIXGJ-UHFFFAOYSA-N 358.397 3.980 30 1 FHEF CC(C)=CCCC(C)=CCCC(C)=CC[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O 2356508700 NXKIAZOEVGWPKT-BHIFYINESA-N 360.494 3.796 30 1 FHEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@@](O)(CC(C)=C[C@H](O)C1)N(CC)C3=O 2356532107 QVSCVFBZASTJAJ-JKSBSHDWSA-N 359.510 3.707 30 1 FHEF CC=C[C@@H](O)CC1=C(CCCCCCCC(=O)OC)[C@H](OC)CC1=O 2356710673 NUBCAXKWKWEUNG-DNVCBOLYSA-N 352.471 3.502 30 1 FHEF CCCCCCCCc1ccc(CC[C@H](N)C[C@H](O)P(=O)(O)O)cc1 36178106 PGLFYYYVMFEVNN-RBUKOAKNSA-N 371.458 3.736 30 1 FHEF O/N=C(/c1cccnc1Oc1ccc2c(c1)CCCC2)N1CCSCC1 72103730 SGEUSDIPSZLCKL-QOCHGBHMSA-N 369.490 3.937 30 1 FHEF CC(C)C[C@H](NC(=O)c1ccc(C2CCCCC2)cc1)C(=O)NCC#N 82065188 RJEHQGWKKGQJRL-IBGZPJMESA-N 355.482 3.519 30 1 FHEF N#Cc1c(-c2cccc([N+](=O)[O-])c2)cc(-c2nc3ccccc3[nH]2)nc1N 96933523 SYUFAAZFLBAOEG-UHFFFAOYSA-N 356.345 3.654 30 1 FHEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2[C@H](OC(C)=O)[C@H]1O 238758606 XRUZTSUOYFFTBZ-XHMTVPDMSA-N 364.526 3.849 30 1 FHEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)c1ccccn1 95896121 VZJYGGMRAJVGFO-BHIFYINESA-N 373.456 3.532 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1S(C)(=O)=O 587917838 UPHZPCBAEBXIOE-UHFFFAOYSA-N 355.242 3.805 30 1 FHEF CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C)=CC1=O 587824799 YSLXZYOSHMVDMF-GTNSWQLSSA-N 350.231 3.793 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc2c(c3[nH]c(C(=O)O)cc13)OCO2 587911230 OCLYFWNAOBZCMG-UHFFFAOYSA-N 369.760 3.657 30 1 FHEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C=O)c1 587878756 SLHYUIVYSJIVKB-UHFFFAOYSA-N 360.240 3.825 30 1 FHEF COC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1 12339907 OLMPAYQFDVALIH-CYBMUJFWSA-N 360.435 3.819 30 1 FHEF C=C(C)[C@H]1Cc2cc3c(cc2O1)OC[C@H]1c2cc4c(cc2O[C@@H]31)OCO4 15151187 JDLWWTGCAJYSSZ-ZSDSOXJFSA-N 350.370 3.905 30 1 FHEF biogenic,in-vitro CCCCC[C@H](C=O)[C@@H](/C=C/[C@@H](O)C/C=C\CCCC(=O)O)C(C)=O 169622115 KESUZKAIGAYGSL-JDYUQSAGSA-N 352.471 3.705 30 1 FHEF C=CCn1c(C)c(C)c2cc(C(N)=O)nc(OCc3ccc(F)cc3)c21 58592255 NCRJJQVCGJHHJQ-UHFFFAOYSA-N 353.397 3.656 30 1 FHEF COc1ccc(NC(=O)[C@@H](C)SC2=CC(=O)c3ccccc3C2=O)cc1 28467126 IUTROTSQBNUBKF-GFCCVEGCSA-N 367.426 3.719 30 1 FHEF CC/N=c1\c(N/C(O)=N/CCc2ccccc2)c(O)oc2ccccc12 103633034 QPRAHVZUWMPWTB-FXBPSFAMSA-N 351.406 3.628 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]2CC[C@@H]3C[C@]21[C@@H]1O[C@]13C 100780491 YSPZBZPFWJQSQN-SBMVPMKASA-N 362.510 3.701 30 1 FHEF endogenous,in-man N#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@@H]1CC2 117621256 SALMMXSVEDSOHE-DYESRHJHSA-N 356.429 3.769 30 1 FHEF C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2[C@@H](OC(C)=O)[C@H]1CC3=O 2356665502 IZSBFHPJUCBKRO-ZVEJEQGXSA-N 358.478 3.875 30 1 FHEF CSc1ccc(Oc2ncccc2/C(=N/O)NCc2ccccn2)cc1 72186497 SJAQZZPEGTVENT-UHFFFAOYSA-N 366.446 3.916 30 1 FHEF C=CCOc1c(OC)cc2c3c1-c1cc([N+](=O)[O-])ccc1C[C@@H]3N(C)CC2 1911581288 PDTYWHFZCLMFSQ-KRWDZBQOSA-N 366.417 3.920 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(N3CCCC3)cc1)O2 587396643 VBPFCTBNSKVYBQ-QFIPXVFZSA-N 361.445 3.952 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Br)nc1C(=O)O 587910815 UKXXNXZWKRYUNX-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(O)c(N)c(Br)c1 587900502 RKVNMMDIMZDELI-UHFFFAOYSA-N 352.615 3.799 30 1 FHEF C=C(C(=O)OC)[C@H](O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904687 UMMFQIKAPBJRKM-IBGZPJMESA-N 356.805 3.511 30 1 FHEF COc1cc(C(=O)/C=C/c2cc(F)c(OC)c(F)c2)cc(OC)c1OC 13607849 HTYJDJGCSJAUHZ-AATRIKPKSA-N 364.344 3.895 30 1 FHEF C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cccc(C(F)(F)F)c1 13746729 QDHQRSGEHWQARM-UHFFFAOYSA-N 371.362 3.890 30 1 FHEF CC1=CCC[C@@H](C)[C@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O 1857627088 SQFBFKKGAWCQAU-KOLCDFICSA-N 352.814 3.784 30 1 FHEF O=C(Nc1ccccc1)Nc1ccc(C#Cc2ccc3nccn3n2)cc1 584648695 LPGJBMXKZTXNOS-UHFFFAOYSA-N 353.385 3.773 30 1 FHEF CC1=C(C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]cc(C)c24)Cc2ccccc21 27655139 UTIYUUSKABTBAO-CMJOXMDJSA-N 356.425 3.533 30 1 FHEF C[C@@H](COC(=O)c1ccccc1)CC1=C(O)C(=O)c2ccccc2C1=O 28395072 NLXZRCWQMMYUSA-CYBMUJFWSA-N 350.370 3.761 30 1 FHEF CC(C)[C@@H]1C=C[C@](C)(O)CCC[C@]2(C)O[C@@H]2[C@H]1OC(=O)c1ccc(O)cc1 2356620287 MCAPPIGAISUYCT-XUJOWKJQSA-N 374.477 3.838 30 1 FHEF CN1CC[C@@H](N2CCCCc3cc(/N=C(\N)c4cccs4)ccc32)C1 140631421 CCQPLHUSAUKMET-QGZVFWFLSA-N 354.523 3.632 30 1 FHEF N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95897500 QWAJVVREVYGYKX-PWRODBHTSA-N 350.462 3.623 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(Br)sc1C=O 587921190 WXPFTMAZWHNRKX-UHFFFAOYSA-N 356.628 3.780 30 1 FHEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(N4CCCC4)cc3)c(C#N)c2c1 587651397 SHLASJUZRYFKIE-UHFFFAOYSA-N 365.458 3.710 30 1 FHEF COc1cc2c(cc1OC)[C@@](CC#N)(c1cccc(C#N)c1)N(C)[C@H](C)C2 962618717 DJOUQMNYIHKVNA-IVZQSRNASA-N 361.445 3.609 30 1 FHEF COc1ccc2c(c1OC)[C@](C)(c1ccc(OCC#N)cc1)N(C)[C@H](C)C2 962620345 HDROVESLPQKZTM-QRQCRPRQSA-N 366.461 3.746 30 1 FHEF COc1cc(C(=O)/C(C)=C/c2ccc3c(c2)OCCO3)cc(OC)c1OC 26003299 NGRMAEVNKSNJKE-UKTHLTGXSA-N 370.401 3.770 30 1 FHEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1C(=CO)C(=O)OC 2356480404 BFGJGYVLTYYXEO-NRXGSXMXSA-N 352.434 3.504 30 1 FHEF CC=C(C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356737521 ZGQONWTUIANWFM-KRWDZBQOSA-N 370.401 3.638 30 1 FHEF CCO/N=C(\CCN1CCN(c2ccccc2OC)CC1)c1ccccc1 36476222 RRLXSFARLGMETD-BSYVCWPDSA-N 367.493 3.648 30 1 FHEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CC[C@@H]2CCCN[C@@H]2C1 85544892 IXLSMZJFEGWTTO-YMXDWUKFSA-N 370.581 3.926 30 1 FHEF biogenic,in-vitro C[C@@H](Sc1ncccn1)c1nc2cc(C#N)cc(Br)c2[nH]1 586960918 DJCMUWOYDPBPNP-MRVPVSSYSA-N 360.240 3.840 30 1 FHEF Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)s1 1772629391 ILTJDWMUAUKMJX-UHFFFAOYSA-N 362.472 3.706 30 1 FHEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2)s1 12339913 CCHGSRYMRVUQFN-CYBMUJFWSA-N 356.447 3.600 30 1 FHEF CCOC(=O)[C@@]1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(F)cc21 4786023 LZZLEHQPBMSDDZ-NSHDSACASA-N 358.213 3.533 30 3 FHEF CCN(CC)c1ccc(OCc2ccc(Cl)cc2)c(/C=N/NC(=N)N)c1 28888799 YLKIUANKAYKVOD-FSJBWODESA-N 373.888 3.582 30 1 FHEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(Cc2ccncc2)no1)NO 28701843 UCORESKGJKPJKI-QGZVFWFLSA-N 372.469 3.785 30 1 FHEF C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1OC(C)=O 2356483564 OZOJWAKLTZBJIF-SLUWLRSCSA-N 362.510 3.913 30 1 FHEF CC#C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](CC)C[C@@]21C 13651855 FWNPTFPKAIDNJE-WZRDEOCJSA-N 354.490 3.610 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(N3CCCCC3=O)cc2)cc1 113412153 KTNDHYBKBDYQRO-GOSISDBHSA-N 374.484 3.670 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26403171 GGGHOARHZNQZFF-IVUDLBNISA-N 372.553 3.816 30 1 FHEF Oc1c(Cl)ccc2c1[C@@H](O)[C@H]1O[C@H]1C21Oc2cccc3cccc(c23)O1 27655988 KQNZJGSFCIVYCL-GUDVDZBRSA-N 368.772 3.637 30 1 FHEF C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2c1cc2c(C(=O)O)coc2c(C)c1[C@@H]3C(=O)O 2356595316 BFGDXTPDNVNFIQ-XQJRBRMLSA-N 368.385 3.566 30 1 FHEF C=C1[C@H]2C[C@@H]3[C@@H](O)C=C(C)[C@H]([C@@H](O)C[C@@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356738438 OOICAYFWTNSENZ-PVBPEYRRSA-N 362.510 3.625 30 1 FHEF CS(=O)(=O)c1ccc2[nH]c(CCCC=O)c(-c3ccc(F)cc3)c2c1 587651036 ZTUHRXLHGXMAEC-UHFFFAOYSA-N 359.422 3.899 30 1 FHEF CSC1=C(CCNC(C)=O)c2nc3ccccc3c3ccnc(c23)C1=O 5160169 VAGAHQGPIKRLLK-UHFFFAOYSA-N 363.442 3.580 30 1 FHEF biogenic CC=C(COC(C)=O)C(=O)O[C@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 2356397765 IHRFCMXSZKQPIA-CYBMUJFWSA-N 360.406 3.655 30 1 FHEF COc1cc([C@@H](O)[C@H]2CCCC3=CC(=O)CC[C@]32C)cc(OC)c1OC 28365059 WMYJJHVDABWXST-OZOXKJRCSA-N 360.450 3.842 30 1 FHEF N#Cc1c(N)nc(Sc2ccc(O)cc2)c(C#N)c1-c1ccc(C=O)cc1 28567006 PZACNEXMYUEEAQ-UHFFFAOYSA-N 372.409 3.743 30 1 FHEF C=C1C[C@@]23C[C@@]1(O)CC[C@H]2c1cc2c(C(=O)O)coc2c(C)c1[C@@H]3C(=O)O 2356595313 BFGDXTPDNVNFIQ-IWMXFIMRSA-N 368.385 3.566 30 1 FHEF COc1ccccc1CN/C(=N\O)c1ccnc(Oc2cccc(F)c2)c1 72185007 VGNCXKODXWSUQJ-UHFFFAOYSA-N 367.380 3.947 30 1 FHEF CCCCCCCC(=O)CC(=O)/C=C/c1cc(CCO)c(O)c(OC)c1 85630805 RAOGIFOSGGARMW-MDZDMXLPSA-N 362.466 3.838 30 1 FHEF biogenic,in-vitro CC(=O)OC(C)(C)[C@H]1CC2=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@H]1OC(=O)C(C)C 139443075 DCMJUVYIZMYNQN-MJFFMMMISA-N 364.482 3.848 30 1 FHEF C=C[C@@](O)(CO)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]21C 238751462 LIYSEHWQJCEWNH-DIZVHYTASA-N 350.499 3.628 30 1 FHEF C=C(C(=O)c1ccc(OC)cc1)[C@@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1 299861153 KPIARILIRCMATM-LJQANCHMSA-N 355.346 3.647 30 1 FHEF Cc1ccccc1C(=O)On1c(-c2ccccc2)nc2ccccc2c1=O 299850147 AUUHYIWVDGTTLZ-UHFFFAOYSA-N 356.381 3.641 30 1 FHEF C#CCC1(c2nc3cc(I)cnc3[nH]2)CCCCC1 586877738 MWEBCNZDPXCSRB-UHFFFAOYSA-N 365.218 3.788 30 1 FHEF C=CCc1cccc2nc(CNS(=O)(=O)/C=C/c3ccc(C)cc3)[nH]c12 586940634 BKIMCHOMRLGXLV-OUKQBFOZSA-N 367.474 3.690 30 1 FHEF Cc1cc(NC(=O)[C@@H](C#N)C(=O)C2CC2)ccc1C(F)(F)C(F)(F)F 169714917 YBFIOYANCKDTED-NSHDSACASA-N 360.282 3.707 30 1 FHEF COc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-n2ccnc2C)c1 1857609992 SILCBNWSDQDKBJ-HNNXBMFYSA-N 363.417 3.907 30 1 FHEF O=C1/C(=N\O)c2c(Br)cccc2N1Cc1ccc(Cl)cc1 1857749946 QWRSJKDYTFKGMK-JXAWBTAJSA-N 365.614 3.828 30 1 FHEF CC=CC[C@@H](C)C[C@@H](C)C(=O)C1=C(O)C(=Cc2ccc(O)cc2)NC1=O 2356328283 RDWZVKSKGCILFF-ZIAGYGMSSA-N 355.434 3.873 30 1 FHEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)CC(C)=CC)C(C)=CCC[C@@]1(C)O[C@H]21 2356421975 ASELCIPDGVTGCJ-BKRRIZPZSA-N 360.450 3.640 30 1 FHEF O=C1C=C(O)C(=C(Nc2ccccc2)c2ccccc2[N+](=O)[O-])C(O)=C1 104031077 NUCGVXNQVYYPIR-UHFFFAOYSA-N 350.330 3.885 30 3 FHEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NC[C@@H]2CCCO2)cc1 72100813 RVTFULIAJHHHKF-HNNXBMFYSA-N 373.478 3.809 30 1 FHEF CCOP(=O)(OCC)[C@@](c1cccn1C)(C(C#N)C#N)C(F)(F)F 82053257 FEMVNTRTQSKRCH-CYBMUJFWSA-N 363.276 3.712 30 1 FHEF Cc1ccc(C(=O)NC2CCCCC2)cc1C#Cc1cnc2ccnn2c1 95590995 ZFRVWRQOQJYXCC-UHFFFAOYSA-N 358.445 3.500 30 1 FHEF C=CCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587518436 IDWWPSFRZFTRCG-HSZRJFAPSA-N 359.425 3.959 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(-n2nnc(C(C)=O)c2C)c1 587905063 JTKIFWSDSFOMLY-UHFFFAOYSA-N 365.820 3.840 30 1 FHEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CCC#N)c1ccc(C#N)cc1 963607116 JAIKRVNZIUNIGK-NYHFZMIOSA-N 361.445 3.657 30 1 FHEF CCOc1cc2c(cc1O)C/C(=N\O)C[C@@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 169327137 XSKVNHVTCBKDBD-MNARHMLZSA-N 359.466 3.838 30 1 FHEF Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3cccs3)nc2c1 20151393 WEYXYSUHILNIFY-UHFFFAOYSA-N 350.447 3.627 30 1 FHEF C=C(CC=CC(C)(C)O)[C@@H]1CC[C@](C)(O)[C@@H]2Oc3cc(C)cc(O)c3[C@H]12 2356423439 ZOCFYPAYCMVCQS-HZGQWHLTSA-N 358.478 3.980 30 1 FHEF CCCOc1ccc(C#Cc2ccc(C(C)(C)CNC(C)=O)cc2)cn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c1ccc(O)c(-c2cc(CC=C)cc(Cn3ccc(=N)[nH]3)c2O)c1 2382219510 PAJSMTREMTVXJX-UHFFFAOYSA-N 361.445 3.879 30 1 FHEF C=CCn1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587756301 CZLPYIBPPPHDIE-QLJPJBMISA-N 350.235 3.594 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c2nccc(O)c2c1 587909460 WUROGRIJCVTOTR-UHFFFAOYSA-N 353.761 3.700 30 1 FHEF C=CCC1=C[C@@](OC)(/C(C)=C/c2ccc(O)c(OC)c2)C(OC)=CC1=O 14658188 JSWLJDNWLQCBNE-PAGBRTJLSA-N 356.418 3.805 30 1 FHEF biogenic,in-vitro CCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169320247 KCSZDXMQMIYMQZ-KLRQGTGASA-N 360.494 3.948 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 169714185 GKRASGPXVCGJAP-KGVYPZOGSA-N 370.537 3.903 30 1 FHEF N#Cc1cccc(C2=Nc3ccc(C#Cc4nccs4)cc3NC(=O)C2)c1 101097236 HAJUWJPQPMIYAX-UHFFFAOYSA-N 368.421 3.878 30 1 FHEF C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118921467 RPKPPWOXACKWTL-PWOSOLFVSA-N 360.538 3.978 30 1 FHEF CC1=C(C(=O)c2cccc(F)c2)[C@@H](c2cccc(O)c2)NC(=S)N1C 64426649 CAVIEQUOAFBBOA-QGZVFWFLSA-N 356.422 3.549 30 1 FHEF C=C(C1=CC(=O)C(C)=C(OC)C1=O)[C@@H](CC=C(C)C)OC(=O)C(C)=CC 2356554514 YFAZZIGYKCIRKY-GOSISDBHSA-N 358.434 3.776 30 1 FHEF CCCCCCC/C=C/C(=O)CCCCCCCC(=O)NC[C@@H](O)CO 66073938 OAASRXFSUUIZIK-RDPWEWGOSA-N 369.546 3.672 30 1 FHEF CCN(CC)c1cccc(Oc2ncccc2/C(=N/O)N2CCC=N2)c1 72184116 DUCFUZMRMNLVMM-PYCFMQQDSA-N 353.426 3.547 30 1 FHEF COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)NC(C)C)cc2)c1 45348732 ZPTADUORFFUWSJ-YRNVUSSQSA-N 353.418 3.738 30 1 FHEF C=C[C@]1(C)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@H]23)[C@H](C)[C@H]1O 238776241 KUBKXMIPSJEXGM-HFFDXUABSA-N 362.510 3.913 30 1 FHEF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C#N 587574224 WFTIDOILRYFBAM-SIKLNZKXSA-N 373.364 3.975 30 1 FHEF Cc1nn(C)c(C)c1-c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N 587623176 MZQQGUASRXCDED-UHFFFAOYSA-N 369.226 3.696 30 1 FHEF C=C1[C@H](OC(C)=O)CC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@@H]2O 169668037 WATFMUZELXSLIH-VCWDDLGYSA-N 362.510 3.769 30 1 FHEF CCCCCCCN(C)CCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 43335234 VUZLGMLWLLTWNR-LJQANCHMSA-N 370.559 3.774 30 1 FHEF C/C1=C\C[C@@H](OC(=O)c2ccc(O)cc2)[C@@]2(C)O[C@@H]2[C@@H](O)C(C)(C)CCC1 89464638 COLZFHHJCUTTAF-JHSXQYFBSA-N 374.477 3.983 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc2c(C(=O)O)c(O)cnc12 587911625 LSIVJSMACZNQEB-UHFFFAOYSA-N 353.761 3.700 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C=Cc1ccccc12 587827976 MZOOMQOMXGNVCS-NSPYISDASA-N 372.237 3.962 30 1 FHEF N#CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587570482 IYKQAAKGRLKIDL-DENIHFKCSA-N 373.364 3.997 30 1 FHEF COc1ccc2c(c1)CCC/C2=N\NS(=O)(=O)c1c(C)cc(C)cc1C 5836466 GMHPMUJKNIBQPM-XUTLUUPISA-N 372.490 3.639 30 1 FHEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2cccc(OCC(C)C)c2)s1 12339937 YSJXZIBLMLGCFP-AWEZNQCLSA-N 358.463 3.846 30 1 FHEF O=C1/C(=C/c2ccc(Cl)cc2)S/C(=N\c2ccccc2)N1CCO 28871101 RPJJVACWQBAZBR-SOBIRXOSSA-N 358.850 3.936 30 1 FHEF CC(=O)[C@@H]1CC(CO)=CC[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@@]2(C)O[C@@H]12 2356800125 PRQIBCMOIZJVAQ-ZBWQPJPKSA-N 360.494 3.774 30 1 FHEF CCOC(=O)[C@@]1(c2cccc(C#N)c2)c2c(F)cccc2C[C@H]2CCCN21 963113588 UTDVAEPYZYUCOY-XMSQKQJNSA-N 364.420 3.525 30 1 FHEF O=C(O)c1ccc(/N=C2/C(Cl)=C(O)O[C@@H]2OC(=O)c2ccccc2)cc1 5129397 FIPZKZRTNHNAPM-HJHGFDQJSA-N 373.748 3.637 30 1 FHEF CC(C)(C)NC[C@H](O)COc1ccc(/C=C/C(=O)c2ccccc2)cc1 28891065 RMOZYAVWNWSTII-VUVZNRFTSA-N 353.462 3.711 30 1 FHEF Nc1ccc(/C=C/C(=O)c2ccc(OCCOCCOCCF)cc2)cc1 45289235 UXEPKYMCSLXISW-XCVCLJGOSA-N 373.424 3.546 30 1 FHEF COC(=O)c1cccc(-c2ccc([C@H]3COC4(C=CC(=O)C=C4)O3)cc2)c1 96916485 ZIHVSQKZNKLNMY-HXUWFJFHSA-N 362.381 3.620 30 1 FHEF C#CCCCn1c(Oc2ccc(Cl)cc2Cl)nc2c(N)ncnc21 299858923 FEFZZFGJJQHRTF-UHFFFAOYSA-N 362.220 3.921 30 1 FHEF Cc1[nH]c2ncccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889146 SJYQUFIGWKPAEY-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF CC1(C)C=Cc2c(O)cc(O)c(C(=O)/C=C/c3cccc(O)c3O)c2O1 1772643725 ZFZCHWOUJGEUTP-VOTSOKGWSA-N 354.358 3.589 30 1 FHEF CC(=O)O[C@@H]1C[C@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@@H]2CC=C[C@]3(CO3)[C@]21C 2356466618 NMRUOBBBQHRCQX-MUSVXNCESA-N 374.477 3.579 30 1 FHEF CC=CC1=CC2=C[C@@H]3[C@H](C(=O)CCCCC)C(=O)O[C@]3(C)C(=O)C2=CO1 2356482120 GFSMXLMQRWMHON-BLIXFSHQSA-N 356.418 3.567 30 1 FHEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C=C(C)CC)CC(C)=CCC[C@@]1(C)O[C@@H]21 2356693124 YJSQLUZICYKYBA-RMMBEPAUSA-N 360.450 3.640 30 1 FHEF C=C1C(=O)O[C@@H]2CC(COC(=O)C[C@H](C)CC)=C([C@@H](C)CCCO)C[C@@H]12 2356838518 MASVCCDXOUYRBD-SPLQCWDRSA-N 364.482 3.563 30 1 FHEF COC(=O)C1=CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@@H](C)CC(=O)C1 2356518404 OWHOHGUNUYXGTA-RKVPGOIHSA-N 364.482 3.692 30 1 FHEF CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1CCC[C@]21CO1 34641203 FHWOANGPYCUZLI-ISLLMKKTSA-N 374.477 3.946 30 1 FHEF Cc1ccc(/C(=N/O)N2CCOCC2)c(Oc2ccc3ccccc3c2)n1 72185502 POWXPNRTFNFHOC-ATJXCDBQSA-N 363.417 3.804 30 1 FHEF C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](O)(C[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)C1 238757135 NLXTWUPWXXTBIW-DEGLRSDFSA-N 364.526 3.849 30 1 FHEF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(C#N)c2[nH]1 587112538 KZJGXDVNTSXREL-GOSISDBHSA-N 372.350 3.853 30 1 FHEF CC[C@@](C)(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 13806671 PMELCRDEYCUFNB-OAQYLSRUSA-N 363.465 3.532 30 1 FHEF NC(=S)N/N=C(/C=C/c1ccc(Cl)c(F)c1)c1nc2ccccc2[nH]1 1857578086 PAAMCXUCIJRRRQ-MZFZDGMHSA-N 373.844 3.606 30 1 FHEF CCCCCCC1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)NCCC#N 4214551 KGQYRDFSLAFYDF-OALUTQOASA-N 357.454 3.739 30 1 FHEF N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(Nc3ccccc3)nc21 4238778 NLYKRKULOOCHGT-UHFFFAOYSA-N 368.400 3.511 30 1 FHEF C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@H]1c1ccc(Cl)cc1 100706592 JYQLMMZLYQBVBK-IGWPVBGESA-N 373.796 3.751 30 1 FHEF Cc1nc(Nc2cc(Cl)c(C#N)cc2Cl)c(=O)n([C@H](C)C2CC2)n1 49035535 RECGVHJRTCKHDC-MRVPVSSYSA-N 364.236 3.840 30 1 FHEF N#Cc1cccc2nc([C@@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c12 587219659 PABNJHQNCHEOOD-FQEVSTJZSA-N 352.397 3.954 30 1 FHEF CC1=CC(=O)C=C(C)C12N[C@@H](C)Cc1cc(Br)c(F)cc12 587823869 RYCFQZNYAUKCGU-NSHDSACASA-N 350.231 3.793 30 1 FHEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C#N)c1 587878631 NDAHFULRYWRDKE-UHFFFAOYSA-N 357.240 3.884 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(O)c(N)cc1Br 587900949 SLCRWEAJYBRGKZ-UHFFFAOYSA-N 352.615 3.799 30 1 FHEF N#Cc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1 14977010 AHBPKNKENOKHET-KRWDZBQOSA-N 351.402 3.911 30 1 FHEF Cc1ccccc1/C=C1\S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O 16934211 IEQDWGLWWUZFAG-CMLHKUKGSA-N 352.415 3.927 30 1 FHEF COc1ccc(/C=C2\CN(C)C/C(=C\c3ccccc3F)C2=O)cc1OC 1857634387 SXSSMZNMKFVGEZ-VZRGJMDUSA-N 367.420 3.824 30 1 FHEF C=CCn1nc(N)c2cc(-c3c(-c4ccccc4)nn4ccccc34)nnc21 28565539 WHPQRPGHYADIAQ-UHFFFAOYSA-N 367.416 3.576 30 1 FHEF in-vitro CC[C@H](COC(C)=O)C(=O)O[C@@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 2356505450 FPBRMVCJFCMGIS-DZGCQCFKSA-N 362.422 3.735 30 1 FHEF C=CCCn1c2c(n3ccnc3c1=O)Cc1c(-c3cccnc3)cccc1-2 299859384 HVJVHKBIBPRFNH-UHFFFAOYSA-N 354.413 3.705 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(O)c(F)c1 587891822 GLWHDZITRKVATQ-UHFFFAOYSA-N 370.182 3.688 30 1 FHEF N#Cc1cc(Br)c2[nH]c(-c3cc(F)cc(F)c3O)nc2c1 587134315 MPFITGMLCWJLPS-UHFFFAOYSA-N 350.122 3.848 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)NC(C)C)cc([N+](=O)[O-])c1 587904816 YGPXJPXAODRVBL-UHFFFAOYSA-N 372.808 3.795 30 1 FHEF N#Cc1ccc2nc([C@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2c1 587218519 IWOFWOPJSSWRFH-HXUWFJFHSA-N 352.397 3.954 30 1 FHEF CC(=O)OC[C@@]1(O)C[C@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 104383562 FCHGRGOUMXZTFS-HPPKPSBPSA-N 362.510 3.892 30 1 FHEF in-man O=C(CCCCC[C@H](Cc1ccccc1)C(=O)NO)Nc1ccccc1 28821406 DPPQTBNAWODKHL-GOSISDBHSA-N 354.450 3.940 30 1 FHEF C=C(C)C(=O)Nc1ccc(NC(=O)C(=C)C)c(OC(F)(F)C(F)F)c1 71334283 IYYVMFPFZXRJCY-UHFFFAOYSA-N 360.307 3.953 30 1 FHEF O=C1C2=C(C(=O)c3ccccc31)[C@@H](O)C1=C(O)C[C@@H](c3ccccc3)C1=C2O 653849069 IOFMOQVQOCCPFG-PSLXWICFSA-N 372.376 3.548 30 1 FHEF COc1cc2c3c(c1)O[C@@](CCCC=O)(Cc1ccc(F)cc1)[C@@H](C2)C3=O 587427113 GYGNQSAEEHPOCI-AVRDEDQJSA-N 368.404 3.932 30 1 FHEF Cc1cc(Br)ccc1OCc1nc2cc(C#N)c(C#N)cc2[nH]1 586981051 KIJCHTSAMVPVIS-UHFFFAOYSA-N 367.206 3.956 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C#N)c2O)N1 587731969 JUBMPPYQDHJWFZ-XXFAHNHDSA-N 361.214 3.789 30 1 FHEF O=C1Nc2ccc(F)c(F)c2[C@](C#Cc2cccnc2)(C(F)(F)F)O1 5933485 ABSCVUOYUVXAKO-OAHLLOKOSA-N 354.234 3.731 30 1 FHEF O=C1Nc2ccc(F)c(F)c2[C@@](C#Cc2ccccn2)(C(F)(F)F)O1 5940569 HXCONNSLYDCFNZ-HNNXBMFYSA-N 354.234 3.731 30 1 FHEF CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCF 13608998 KVTLRQNDLHXHKE-UHFFFAOYSA-N 371.334 3.874 30 1 FHEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)CC2)cc1N 1491589 XWMLUXDVMHHLRG-UHFFFAOYSA-N 369.417 3.577 30 1 FHEF CN=c1nc(-c2cscc2C#Cc2cc(Cl)ccc2OC)cc[nH]1 587920932 PCYBCBQKLLQIGK-UHFFFAOYSA-N 355.850 3.731 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]c([C@@H]3CCCO3)nc2c1 587910279 SUJVUOXPISNUIN-KRWDZBQOSA-N 353.809 3.871 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(CN2CCOCC2)c1 587915685 SPUSJRVQXNDIRF-UHFFFAOYSA-N 359.828 3.720 30 1 FHEF CN=c1nc(-c2sccc2C#Cc2cc(Cl)ccc2OC)cc[nH]1 587919297 YCBJVYQDVYWLCK-UHFFFAOYSA-N 355.850 3.731 30 1 FHEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 19314911 CZBKXTICPVTYIO-PJCCXHTNSA-N 372.377 3.672 30 1 FHEF C[C@@H]1Oc2ccccc2/C(=N/OCc2cccc(F)c2)[C@H]1n1ccnc1 66112722 IUNZUEJEWZYWLE-PCNADQRCSA-N 351.381 3.965 30 1 FHEF COC(=O)C=C(C)CC[C@@H]1[C@H](C=O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C 2356491679 NLFGWQYFQZMKDW-CXBOPNHVSA-N 350.499 3.914 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)CCC=C(C)C[C@@H](OC(C)=O)[C@H]12 2356638543 ISGQPXKSBWMSAH-NCYKPQTJSA-N 374.477 3.790 30 1 FHEF COc1cccc(N2C[C@H](C(=O)c3coc4cc(C#N)ccc34)CC2=O)c1 587278819 VIQKLIAYUHHTOV-CQSZACIVSA-N 360.369 3.549 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1OCC2 587889266 XFMXAJZBACNAOH-UHFFFAOYSA-N 360.240 3.639 30 1 FHEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c1 587230474 KVRDAVBKUXSODC-UHFFFAOYSA-N 369.384 3.807 30 1 FHEF Cc1ccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1C#N 587188939 VIOSFEDAQGQCSN-UHFFFAOYSA-N 365.336 3.704 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cnncc12 587889166 WKMSMIZVAQYEEM-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1O 587899714 GABIQEAUODBDCN-UHFFFAOYSA-N 351.185 3.894 30 1 FHEF O=C(O)CCCCO/N=C(/c1cccc(C(F)(F)F)c1)c1cnccn1 13759499 KNSWOXORMWQLOT-KQWNVCNZSA-N 367.327 3.519 30 1 FHEF Cc1nn(-c2ccccc2)c(Cl)c1[C@H]1c2c(n[nH]c2C)OC(=N)[C@@H]1C#N 169690827 GKCICFCQPWJTCV-DOMZBBRYSA-N 366.812 3.507 30 1 FHEF N#Cc1cnc(C(=O)Nc2ccc(/C=C\C(=O)O)cc2C2=CCCCC2)[nH]1 203839886 WEVPNKITDWKLNV-CLFYSBASSA-N 362.389 3.589 30 1 FHEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2ccncc2)c2ccc(Cl)cc12 1857615542 YDJZBSZDFWQZCU-PKOBYXMFSA-N 368.820 3.501 30 1 FHEF COc1cc2ncc(C#N)c(Nc3cccc([N+](=O)[O-])c3)c2cc1OC 3815404 WEOXCMIQDJTOOP-UHFFFAOYSA-N 350.334 3.775 30 1 FHEF CO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1 100374811 KYNYLTMMOYUGFO-BAXAEGEVSA-N 370.206 3.589 30 1 FHEF COc1ccccc1OCCCCCC/N=C(\NC#N)Nc1ccncc1 26833541 YJMDWQAOFBKNSW-UHFFFAOYSA-N 367.453 3.568 30 1 FHEF C=C(C)CC[C@H](OC(C)=O)[C@H](C)[C@@H]1C[C@H](O)C(=C)[C@@H]2CC=C(C)[C@H]2[C@@H]1O 2356686602 LZWRCZZJYFLEDP-ODCQHAMMSA-N 362.510 3.791 30 1 FHEF CCc1ncnc(-c2cnc3ccccc3c2)c1C#Cc1ccc(N)nc1 148749763 XLXZVGQNDZBHPJ-UHFFFAOYSA-N 351.413 3.631 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccn2c(C(F)(F)F)nnc2c1 587914551 JEDVGNXEWLDYFM-UHFFFAOYSA-N 351.715 3.810 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc[nH]c2n1 587890937 ZIUBHMAJXFGEKQ-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C#N)ccc2O)N1 587731220 HXASKUYWKWPJPN-HUTHGQBESA-N 361.214 3.789 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nncc2ccccc12 587890527 LBXLEQOLEDQJBO-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF CCOc1ccccc1[C@](N)(c1nc2cccc(C#N)c2[nH]1)C(F)(F)F 587092865 OCQZMZPFLRYXRT-KRWDZBQOSA-N 360.339 3.598 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Cn2ccc([N+](=O)[O-])n2)cc1 587906291 YHLYBWIOKVGHES-UHFFFAOYSA-N 367.792 3.901 30 1 FHEF COc1cccc(/C=C2/C(=O)C[C@]3(c4cccc(O)c4)CCN(C)[C@H]2C3)c1 13744399 VLVOHDGUYOEEQC-XTWSHAPKSA-N 363.457 3.789 30 1 FHEF CC[C@H](C)C(O)=C1C(=O)[C@H](CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C1=O 2356347509 TXIMOSYXHVUECK-VFCRVFHLSA-N 362.466 3.625 30 1 FHEF CN1N=C(Nc2ccccc2Cl)/C(=N/Nc2cccc(Cl)c2)C1=O 104017406 LTELTHPAKDHILV-STZFKDTASA-N 362.220 3.659 30 3 FHEF C[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C 118914541 GKYNTHGILUMXQI-GMMDVLCTSA-N 356.462 3.810 30 1 FHEF biogenic,in-vitro CCCCCC=CC=CC(=O)CCCCCCCC(=O)OC[C@H](O)CO 2356596358 JQIUXUDRBWTUPQ-HXUWFJFHSA-N 368.514 3.875 30 1 FHEF CCCc1c(O)ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1O 73199365 GJZBLTZUSZTJRV-VQHVLOKHSA-N 372.417 3.972 30 1 FHEF N#Cc1c2c3ccc(SCCc4cnccn4)c4cccc(c-2nc1=O)c43 71295234 HQIOKZBKQHBBHC-UHFFFAOYSA-N 368.421 3.725 30 1 FHEF CC[C@@H](C)NC(=O)c1cnc(N2CCCCC2)nc1-c1ccc(C#N)cc1 82158733 BLJVPUGFYMAYEU-OAHLLOKOSA-N 363.465 3.534 30 1 FHEF C=CCn1c(O)c(N=NC(=O)CNC(=O)c2cccs2)c2ccccc21 253995103 OOAOJZZXRBJNFG-UHFFFAOYSA-N 368.418 3.635 30 1 FHEF C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@@H]1c2cc(O)c(OC)cc2O[C@H]31 85772519 UUUQIJLJFWMTGD-IVZHQMGZSA-N 352.386 3.890 30 1 FHEF biogenic CC[C@H](C)C(=O)C1=C(O)[C@](O)(CC=C(C)C)C(=O)[C@H](CC=C(C)C)C1=O 100017345 DRRRARWGCRPATB-ZSDSOXJFSA-N 362.466 3.625 30 1 FHEF biogenic,in-vitro CCOC(=O)[C@@H](CCC#N)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587502906 GDAQQQBRHKTBDV-UTKZUKDTSA-N 355.434 3.772 30 1 FHEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2sccc2-c2ccccc2)C1 1857555325 BNAZABGVRLVVPB-RBYWHNRPSA-N 358.463 3.562 30 1 FHEF C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@H](O)C3=C(C)CC[C@@H]([C@@H](O)[C@@H]12)C3(C)C 2356322403 BFDVDVNXGVFAAH-QMDRCNDQSA-N 362.510 3.769 30 1 FHEF C=CC(C)(C)c1cc(O)c(O)cc1-c1coc2cc(O)cc(O)c2c1=O 15120997 WENUFADKXXMDRZ-UHFFFAOYSA-N 354.358 3.746 30 1 FHEF biogenic CC(=O)OCC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(=C(C)C)CC[C@]32C)[C@H]1[C@@H]1CO1 238740663 DCNCKLDWZATODA-MIMFHBOSSA-N 358.478 3.853 30 1 FHEF O=C1Nc2ccc(F)c(F)c2[C@@](C#Cc2cccnc2)(C(F)(F)F)O1 5933489 ABSCVUOYUVXAKO-HNNXBMFYSA-N 354.234 3.731 30 1 FHEF CN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\c1cccc(C(=O)O)c1 8377475 UCSWGGNPHWOILR-NGDANQHJSA-N 356.378 3.758 30 1 FHEF C#CC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCCC1)c1cccs1 1376665 FNWIZBGUOJCDDR-FQEVSTJZSA-N 366.486 3.905 30 1 FHEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 4050000 FVJZWFGODJCAGP-SJLPKXTDSA-N 371.799 3.601 30 1 FHEF COc1cc2c(cc1OC)C(=O)/C(=C/c1c(OC)cccc1OC)CC2 27550184 KMSITXXFMMDFNU-GXDHUFHOSA-N 354.402 3.934 30 1 FHEF Nc1ccc(/C=C/C(=O)c2ccc(I)s2)cc1 28826787 QKUBKRCRQXEOJU-ZZXKWVIFSA-N 355.200 3.831 30 1 FHEF CCCCOc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1 28359491 KUSNFPNHSNUZPP-UHFFFAOYSA-N 366.465 3.554 30 1 FHEF CC(C)=CCCC(C)=C[C@@H]1C[C@](C)(O)[C@H](CC2=C(O)[C@H](O)CCC2=O)O1 2356497829 AGIQMOPLGHERJR-ZXFPDNNPSA-N 364.482 3.514 30 1 FHEF C#CCCCO[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587602461 XWWYRYIYWGSNAW-KNKQGSTJSA-N 364.397 3.685 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ncc(Br)n2ccnc12 587912801 OMVLTJRYWWGRIX-UHFFFAOYSA-N 362.614 3.554 30 1 FHEF CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1CC(C)C 13817199 ITUQLOOXEGJNBY-NRFANRHFSA-N 359.466 3.706 30 3 FHEF CCCCCCCCCCCCCC[C@]1(C(=O)OC[C@H](O)CO)CO1 43242011 LXUOLJALFYTPFW-UYAOXDASSA-N 358.519 3.743 30 1 FHEF C=C1OC(=O)c2ccc3c(c2[C@@H](c2ccc4c(c2)OCO4)[C@H]1C)OCO3 14616030 IRHITZXGUBMNBQ-DYZYQPBXSA-N 352.342 3.596 30 1 FHEF biogenic C#CCOc1ccccc1/C=C/C(=O)c1ccc(OC)c(OC)c1OC 45355241 MMVSDOQMWBPQOU-ZRDIBKRKSA-N 352.386 3.621 30 1 FHEF C/C(COc1ccccc1)=N\N=C1\S[C@H](C)C(=O)N1c1ccccc1 95579862 VYQGJUFDIVWVNR-SSSFJZSHSA-N 353.447 3.966 30 1 FHEF CCCC#Cc1ccc([C@@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1 95897551 JEBOKIFVNGCJKR-BDTNDASRSA-N 364.489 3.597 30 1 FHEF COC(=O)CCCCCNC(=O)c1ccccc1/N=C/c1ccccc1 473133762 DFNHUEVSCJUYNI-XQNSMLJCSA-N 352.434 3.900 30 1 FHEF Cc1c[nH]c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587889206 WOBAPUCXFSOHIM-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF Cc1nc(Br)sc1-c1nc2cc(Cl)nc(C#N)c2[nH]1 587011868 SMUBNQGRZSTJFG-UHFFFAOYSA-N 354.620 3.677 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCc3cnco3)cc2)cc1 169706338 VBPFSTCIKBHSBL-QGZVFWFLSA-N 374.440 3.721 30 1 FHEF COc1ccc2[nH]cc(C(=O)CN3CCC(C#N)(c4ccccc4)CC3)c2c1 103237117 MKQBJHNMIFOJLR-UHFFFAOYSA-N 373.456 3.917 30 1 FHEF CN(C)c1ccc(S(=O)(=O)/N=C(\O)c2ccc(Cl)cc2Cl)cc1 28463473 NAOFTUMOMQMLEM-UHFFFAOYSA-N 373.261 3.753 30 1 FHEF C=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@H]1C3 2356768255 MAGAPQZABYJRHE-PVCCVCOLSA-N 358.478 3.875 30 1 FHEF CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(OC)cc1 40393406 VEAXFFYRZVYQGC-HXUWFJFHSA-N 374.458 3.805 30 1 FHEF O=S(=O)(CC[C@@H](S)CS)c1ccc(Oc2ccccc2)cc1 40413717 VALKNOMNTXYCBM-OAHLLOKOSA-N 354.518 3.871 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)([C@H]2CCCOC2)N1 587735008 UKELCPJNAYFTJD-BTJLNZGRSA-N 367.262 3.658 30 1 FHEF CCCN1C(=O)COc2ccc(C#Cc3cc(Cl)ccc3OC)cc21 587908626 CYQSPUBLSLJLOJ-UHFFFAOYSA-N 355.821 3.884 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)([C@@H]2CCCOC2)N1 587733971 QHBJCCBUENDOHI-NDGTYSDOSA-N 367.262 3.658 30 1 FHEF CN[C@H](C)C(=O)Nc1cc(-c2ccccc2)cc(C#Cc2ccccc2)n1 1772592921 DAVNQHGJTKFWQY-QGZVFWFLSA-N 355.441 3.695 30 1 FHEF CC1(C)Cc2c(nn(-c3ccc(Oc4ccccc4)cc3)c(=N)c2C#N)CO1 169730346 SQTKONQBSSZQIP-UHFFFAOYSA-N 372.428 3.867 30 1 FHEF C[C@](O)(Cn1ccc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1 1857618194 SHLFTFBGBBMPNR-IBGZPJMESA-N 371.799 3.695 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(C)=O)C=C(C)CC[C@H]12 2356760135 ZABQXTXMKPWJCW-XRXFAXGQSA-N 374.477 3.790 30 1 FHEF CCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@H]1[C@@H](O)CO 44117925 ZQDRNBBCEGUCAJ-WMZOPIPTSA-N 372.502 3.752 30 1 FHEF C[C@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1 45506465 FPIADEBJTXXJKB-CQSZACIVSA-N 374.394 3.914 30 1 FHEF CCn1c(SC/C(=N/O)c2ccccc2)nnc1-c1ccc(OC)cc1 96924039 UBUUBJCETRTVFY-XLNRJJMWSA-N 368.462 3.944 30 1 FHEF CCOC(=O)c1cn(C(C)(C)C)nc1C#Cc1cc(Cl)ccc1OC 587912943 BUCMYABQLLHIMY-UHFFFAOYSA-N 360.841 3.877 30 1 FHEF CCOC(=O)[C@H](CCC#N)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587502905 GDAQQQBRHKTBDV-LAUBAEHRSA-N 355.434 3.772 30 1 FHEF C=C(CN(C)C)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587189434 AJWWFRBNAXSJSZ-UHFFFAOYSA-N 364.165 3.799 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C=Cc1ccccc12 587827975 MZOOMQOMXGNVCS-JEOXALJRSA-N 372.237 3.962 30 1 FHEF CCCCCCCCN(CCC(=O)NC)CCC(=O)Nc1ccccc1 221036323 LCKRNLPCOPVWFS-UHFFFAOYSA-N 361.530 3.814 30 1 FHEF COc1ccc(C=C(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O 1857627724 ZCMJTMRUBOCGSY-UHFFFAOYSA-N 358.390 3.713 30 1 FHEF CCOc1ccc(-c2nc(C#N)c3ncn(CC)c3n2)cc1C(F)(F)F 58498961 LZCDRZUIRZENCL-UHFFFAOYSA-N 361.327 3.802 30 1 FHEF CN(C)Cc1cc(C(=O)/C=C/c2cc(F)ccc2F)cc(CN(C)C)c1O 25971985 BERVTHJRENLZRG-VMPITWQZSA-N 374.431 3.690 30 1 FHEF CN(C)c1ccc(C#Cc2ccc(OCCOCCOCCF)cc2)cc1 28644531 ZMYUQRAOSKIKIT-UHFFFAOYSA-N 371.452 3.534 30 1 FHEF CCC(=O)O[C@@H]1C[C@H](C)[C@@H]2CC(=O)C(C)=C2C[C@H]1C(C)(C)OC(C)=O 2356632105 FRKUVKGUKRMCGL-HZKQVJRISA-N 350.455 3.602 30 1 FHEF Cc1ccc(Oc2ncccc2/C(=N/O)NCc2ccncc2)c2c1CCC2 72183451 FNNLRGCIXFUKFZ-UHFFFAOYSA-N 374.444 3.992 30 1 FHEF CC(=O)C1=CC[C@@H](c2cccc(C)c2)N(S(=O)(=O)c2ccc(C)cc2)C1 1857589726 JDUCJSKPPJPADL-NRFANRHFSA-N 369.486 3.955 30 1 FHEF CC[C@H](O)[C@H](C)C=CC(=O)[C@H](C)C[C@H](C)[C@@H]1OC(=O)C(C)=C(O)[C@@H]1C 2356387860 JUVXYCKZNDPBCU-IVKYJHOVSA-N 352.471 3.575 30 1 FHEF Cc1cn2cc(C(=O)N3CCC(F)(F)C3)cc2c(C#Cc2ccsc2)n1 29124957 CIGFJNQHIFYYCL-UHFFFAOYSA-N 371.412 3.585 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3ccon3)cc2)cc1 113411501 UAGXRTKYIRANIH-KRWDZBQOSA-N 374.440 3.834 30 1 FHEF C=C(C(=O)O)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@@H](OC(=O)CCC=CC)[C@@H]2C 2356735133 XTLWKIPRGWJGEX-USOFNBIVSA-N 358.434 3.623 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(Cl)c1 587889238 WVXHFDZCBWQGRP-UHFFFAOYSA-N 353.636 3.752 30 1 FHEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2)s1 12339914 CCHGSRYMRVUQFN-ZDUSSCGKSA-N 356.447 3.600 30 1 FHEF Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(=O)NO)cc2)cc1 1857756320 WNDZFLFSVTWZRB-UHFFFAOYSA-N 361.323 3.986 30 1 FHEF CCCCCCCCCCCCCC[C@]1(C(=O)OC[C@@H](O)CO)CO1 43242019 LXUOLJALFYTPFW-AZUAARDMSA-N 358.519 3.743 30 1 FHEF C=C(C)[C@H](C)CC(=O)[C@H](C)CCC[C@]1(C)OCC(=CCO)CC[C@@H]1O 2356404577 RGZQWWIRERFFQN-JYWFKMLOSA-N 352.515 3.813 30 1 FHEF COc1ccc(/C=C(C)/C=C/C(O)=C2\C(=O)CN(C)C2=O)c2ccccc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c2ccc(O)c(O)c2)C(=O)N1c1ccccc1 49125812 YUYBCFIBMYBNPG-WGZDZCCCSA-N 354.431 3.983 30 1 FHEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](O)[C@H]12 238789535 JKQFUJQGYGIBAN-CMIZVIQLSA-N 374.477 3.790 30 1 FHEF CCCCCCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1O 5512661 XEIIETAXJGZDQU-UHFFFAOYSA-N 355.438 3.639 30 1 FHEF COc1cc(C/C=C/C(=O)CC(=O)/C=C\Cc2ccc(O)cc2)ccc1O 16527488 RGMADVSAJHLTDE-MFDSWNTHSA-N 366.413 3.532 30 1 FHEF endogenous,in-man CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2 28563970 VBKBVALDNMYEBZ-DHIUTWEWSA-N 353.506 3.569 30 1 FHEF COc1cc2ncnc(Nc3cccc(C#CC(C)(C)O)c3)c2cc1OC 28951173 GIPIRBPYCRHAIJ-UHFFFAOYSA-N 363.417 3.513 30 1 FHEF C=C1C=C[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1CC(C)=CC[C@@H](OC(C)=O)[C@@](C)(O)[C@H]2O1 2356819550 FCUZYFJFGSYPFM-NLTCRUIOSA-N 360.494 3.807 30 1 FHEF CC1(C)C[C@@H](NC(=S)Nc2ccc(C#N)cc2)c2cc(N)ccc2O1 72175394 HGWNQEDPDMKDQY-MRXNPFEDSA-N 352.463 3.729 30 1 FHEF C#CCOc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1OC 38695901 REMQOMJHQAJIFP-UHFFFAOYSA-N 351.189 3.661 30 1 FHEF CC(C)=CC[C@@H](C(=O)OC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 33833075 ONHFNYWEQMOYLU-CYBMUJFWSA-N 370.401 3.843 30 1 FHEF biogenic,in-vitro CCCCCCCCCCC[C@@H](CCCO)/C(=C/C(=O)O)CN=C(N)N 85510479 YAFOKKAXEYDSAE-XMGGNUPJSA-N 369.550 3.580 30 1 FHEF biogenic,in-vitro CC(C)CNc1ccc2c(n1)C(=O)N([C@H](C)/C(O)=N/Cc1ccccc1)C2 82082544 FSQQRWQELFCLHL-OAHLLOKOSA-N 366.465 3.651 30 1 FHEF C/C1=C\CC[C@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)[C@@H](OC(=O)c2ccc(O)cc2)C1 238781329 TUSFMTSATFETGD-PZFWSDPJSA-N 374.477 3.838 30 1 FHEF CN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2ccccc2F)C1 1857745584 IZXVPUDODQLSEP-BTMZFSHUSA-N 352.365 3.715 30 1 FHEF N#Cc1c(Cl)cccc1OC[C@H](O)CN1CCC[C@H]1Cc1ccccc1 14192237 HSTMYWDURDPUMY-ZWKOTPCHSA-N 370.880 3.658 30 1 FHEF in-vitro CC(C)Oc1ccc(Oc2ncc(C#C[C@H](C)NC(=O)N(C)C)s2)cc1 28953077 SZFGCPRAKTYQKC-AWEZNQCLSA-N 373.478 3.734 30 1 FHEF C#C[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1 8300678 MLHSCWMZIGULLI-HEHGZKQESA-N 352.356 3.598 30 1 FHEF biogenic Cc1ccc(CCNCc2ccc(-c3ccc(C(=O)NO)s3)nc2)cc1 40575803 OGZVMVDHLZMNCK-UHFFFAOYSA-N 367.474 3.570 30 1 FHEF CCCCCCCCCC[C@H](C(=O)OC)[C@]1(C(=O)OC)CCC(=O)O1 84603618 WYGDLENLCOFIFH-BEFAXECRSA-N 356.459 3.555 30 1 FHEF CCOC(=O)c1nc2ccccn2c1C#Cc1cc(Cl)ccc1OC 587912284 KHZMVVNJBSCYRQ-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893535 WLIVKCHTONVAEV-UHFFFAOYSA-N 369.198 3.564 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)Nc1ncccn1 587901419 BPYBNWOKQBFDLA-UHFFFAOYSA-N 363.804 3.791 30 1 FHEF C[C@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897924 ZYVJMLNXXMLSGS-NSHDSACASA-N 368.285 3.819 30 1 FHEF COc1cc2c3c(c1)O[C@](C)(c1cccc(CCC=O)c1F)[C@@H](C2)C3=O 587425739 GZPLSXLWFOYAFP-HRAATJIYSA-N 354.377 3.629 30 1 FHEF COc1ccc2cc([C@@H]3C(C(C)=O)=C(C)OC(=N)[C@@H]3C#N)c(Cl)nc2c1 169689399 FLBXWJGRNLKWKW-PBHICJAKSA-N 369.808 3.991 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 3932207 PSUDAQNIQNWLHN-XEAGOBSMSA-N 372.553 3.770 30 1 FHEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@]2(CC(C)=C[C@H](O)C1)OCCN2C3=O 2356794957 LOSUIZIXDPLWEQ-JKSBSHDWSA-N 357.494 3.725 30 1 FHEF CC(C)(C)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885864 VQSCBFADPSZGIM-UHFFFAOYSA-N 364.276 3.655 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(C)nc1O 587902731 ODMZEBJFYNGKBH-UHFFFAOYSA-N 352.615 3.920 30 1 FHEF COC(=O)c1cc(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)[nH]n1 587905143 MTURQDVNNWOLRP-UHFFFAOYSA-N 366.804 3.925 30 1 FHEF C[C@@]1(C#C[Si](C)(C)C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962709262 QHQPUNBPYSDDMS-ZBFHGGJFSA-N 373.422 3.539 30 1 FHEF COc1ccccc1[C@H]1/C(=C(/O)c2ccccc2)C(=O)C(=O)N1CC(C)C 100446205 ASLRPNQTDNTGSI-HQMFNGAOSA-N 365.429 3.773 30 3 FHEF C[C@@H](O)c1ccc(CC[C@@H]2CCC(C)(C)/C(=N/O)[C@H]2Cn2cncn2)cc1 29481529 YUZGHWPWDVAWEM-LVSULYKHSA-N 370.497 3.847 30 1 FHEF N#Cc1ccnc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1 34044218 KEJJLAINBBOGHE-UHFFFAOYSA-N 360.367 3.525 30 1 FHEF Cn1cc(-c2c(C#N)c(O)nc3nn(-c4ccccc4)nc23)c2ccccc21 71296603 MNAJGOSOQOKISF-UHFFFAOYSA-N 366.384 3.551 30 1 FHEF CC[C@@H](C)NC(=O)c1cnc(N[C@H](C)CC)nc1-c1ccc(C#N)cc1 82158845 GHODMJAOZYBSIO-ZIAGYGMSSA-N 351.454 3.754 30 1 FHEF C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C 238782686 SSPDVRMNHFFRCE-VBYZDEBFSA-N 372.417 3.531 30 1 FHEF COc1ccc(NC(=O)/C=C(C)\C=C\[C@]2(O)C(C)=CC(=O)CC2(C)C)cc1 299841149 YEQSZDKBYKXADF-OBHZCIAASA-N 369.461 3.813 30 1 FHEF CCOC(=O)c1cc2ncc(C#Cc3cc(Cl)ccc3OC)cc2[nH]1 587910100 JWJOLGZPPVTHJF-UHFFFAOYSA-N 354.793 3.801 30 1 FHEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](C[C@@H](O)C[C@H]2C)[C@H](OC(=O)C=C(C)CC)[C@H]1O 2356413020 KLNGKMLEONBTFG-YWUYUPJPSA-N 350.499 3.625 30 1 FHEF C=C[C@@H]1CN2CCc3c([nH]c4ccc(O)cc34)[C@H]2C[C@@H]1CCOC(C)=O 2356333776 VUUACRJZBMDYES-QEEYODRMSA-N 354.450 3.548 30 1 FHEF CCOc1ccccc1/C=C1\CN(CC(=O)O)c2c(Cl)cccc2C1=O 103220828 SDTIMDNKYDHSMT-GXDHUFHOSA-N 371.820 3.910 30 1 FHEF CC(NCCCNC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356737230 FBLKFIJYOFNCEN-ZFJWPNLUSA-N 370.537 3.594 30 1 FHEF C=C1CCC[C@]23OC4=C(C[C@]2(C)[C@@H](C)CC[C@@]13C)C(=O)C(NC)=CC4=O 2356797700 OIPOCCJXOOTKAV-HFKLLZPISA-N 355.478 3.837 30 1 FHEF N#Cc1c(N)nc(SCCCN2CCCCC2)c(C#N)c1-c1ccco1 35087248 YTRFMJHJFDFTQU-UHFFFAOYSA-N 367.478 3.635 30 1 FHEF CN1CC2=C(C(=O)c3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13 73310815 KCSNEXZINMQTIE-XMMPIXPASA-N 365.388 3.553 30 1 FHEF C=CCn1cc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(OCC)c2n1 95562599 YPKJOFUQPKHRLV-UHFFFAOYSA-N 371.462 3.730 30 1 FHEF N#Cc1cc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c2cc1C(F)(F)F 587154372 DTBRIEJENTUGLM-YVEFUNNKSA-N 360.314 3.934 30 1 FHEF COc1ccc([C@@]2(C[C@H](C)C#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587428966 RMHNUQRAEXROJM-PFDOBSCMSA-N 363.413 3.896 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(C=S)n1 587897504 HCGMLCVDCNUKMW-UHFFFAOYSA-N 369.298 3.508 30 1 FHEF CC=C(C)C(=O)O[C@@H]1CCC2=CC(=O)C([C@H](C)C(=O)OCC)=C[C@@]2(C)[C@H]1C 2356439765 CAVSDSCMWYRGTA-YGNCGHNISA-N 374.477 3.935 30 1 FHEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 103520549 LIRMCJYALCUCCV-DOMQTXCISA-N 356.378 3.966 30 1 FHEF Cc1c[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1ccc4ccccc4c1)C3=CC2=O 27655962 JZSFLKSDKOKLKC-GAJHUEQPSA-N 354.409 3.970 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(Oc3cncnc3)cc2)cc1 113413833 RYLJVUZBTWMLMW-QGZVFWFLSA-N 371.440 3.736 30 1 FHEF O=C1C=C(O)C(=O)C(c2c[nH]c3cc(OCc4ccccc4)ccc23)=C1O 43284681 BWRDAYGPKPRSHF-UHFFFAOYSA-N 361.353 3.610 30 1 FHEF CCOC(=O)c1cn2c(C#Cc3cc(Cl)ccc3OC)cccc2n1 587912470 JCCILSOHNDWUDR-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncccc1Cl 587889777 YAEVBOHTSVXDOR-UHFFFAOYSA-N 353.636 3.752 30 1 FHEF COc1ccc2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)C(/C=N/O)=C2 13553831 SPDOIUWRVCRTOA-QVQQHXNLSA-N 371.389 3.698 30 1 FHEF CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2cc(O)c(O)cc2O)c1O 14648149 GMUQYFZXKQJSME-QPJJXVBHSA-N 356.374 3.619 30 1 FHEF CCOC(=O)[C@]1(C)C/C(=N/c2cccc(OC)c2)C(=O)N1c1ccccc1 169689408 VPMICMQPFPJZQJ-UEBMVEOSSA-N 366.417 3.526 30 1 FHEF N#Cc1ccc2c(c1)CC[C@H]1[C@@H]2CCCN1C(=O)c1ccc2[nH]cnc2c1 117625081 HOUWCYGIEOTKSI-NQIIRXRSSA-N 356.429 3.769 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@@H]1CC[C@H]2C1=CC(=O)OC1 2356747160 TYYDXNISHGVDGA-YJVZAXJASA-N 372.505 3.668 30 1 FHEF C=CC(C)(C)c1cc([C@H]2COc3cc(O)cc(O)c3C2=O)c(OC)cc1O 15120994 DVOBXRXPMIWESL-CYBMUJFWSA-N 370.401 3.635 30 1 FHEF biogenic Cc1nc(Nc2cc(Cl)c(C#N)cc2Cl)c(=O)n([C@@H](C)C2CC2)n1 49035533 RECGVHJRTCKHDC-QMMMGPOBSA-N 364.236 3.840 30 1 FHEF CCCCCCCCCCCCNC[C@@H]1CSCCS(=O)(=O)N1 96021169 QSGVBGANDNSYMY-QGZVFWFLSA-N 364.621 3.532 30 3 FHEF C=CC[C@]12C=C(OC)C(=O)C=C1O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C 238755478 CMTIOXAVRNUFAG-OBVPDXSSSA-N 356.418 3.971 30 1 FHEF O=Cc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893581 YJIWCZFXAGEULW-UHFFFAOYSA-N 364.203 3.655 30 1 FHEF CN(C)c1ccnc(-c2cccc(NC(=O)Nc3ccc(C#N)cc3)c2)n1 1772627905 QMLPAEIVMMRAEP-UHFFFAOYSA-N 358.405 3.725 30 1 FHEF CCCCC/C=C\C[C@H](O)/C=C/[C@H](C(C)=O)[C@H](C=O)CCCC(=O)O 169622124 OIDBZKONWRAKKZ-FHEBZHCZSA-N 352.471 3.705 30 1 FHEF COc1cc(C(=O)/C(C)=C/c2cn(C(C)=O)c3ccccc23)cc(OC)n1 1857556765 UVQVCKANBMZOQO-UKTHLTGXSA-N 364.401 4.000 30 1 FHEF O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(N2CCC(F)(F)C2)cc1 103251616 VJLWXMRFMHLDQI-KZNAEPCWSA-N 358.388 3.535 30 1 FHEF CC1=C(C(=O)c2ccc(F)cc2)[C@@H](c2cccc(O)c2)NC(=S)N1C 64321108 MSMWOPKQUDVNOV-QGZVFWFLSA-N 356.422 3.549 30 1 FHEF CNC(=O)C(=O)CCCCCO/N=C\c1ccc(-c2ccccc2)cc1 26994392 HUFKWFCLSRJLAT-KQWNVCNZSA-N 352.434 3.580 30 1 FHEF CCN(CC)CCOc1ccc2c(c1)O/C(=C\c1ccc(O)cc1)C2=O 299822209 NAWVYZLBIPJYBD-MOSHPQCFSA-N 353.418 3.729 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c2cc(C(=O)O)[nH]c12 587911377 GGUCKDYJOSYOIW-UHFFFAOYSA-N 355.777 3.937 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(CN2CCN(C)CC2)c1 587915925 WGMHKGXHIBAXJR-UHFFFAOYSA-N 372.871 3.635 30 1 FHEF C=CCc1cccc2nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c12 587193942 JGZKQFYJPIXLSX-MRXNPFEDSA-N 358.486 3.809 30 1 FHEF COc1cc2c(cc1OCc1ccccc1)[C@@]13C=CC(=O)C[C@@H]1N(CC3)C2 1772598142 ATSYJSXWSYITAI-GOTSBHOMSA-N 361.441 3.629 30 1 FHEF O=C(CCCCCCNC(=O)c1ccc(Nc2ccccc2)cc1)NO 118357806 BXKUXQPFFSMXCH-UHFFFAOYSA-N 355.438 3.616 30 1 FHEF CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCC(N(C)C)CC1 53276702 BKJTYFGLLFUOTI-UHFFFAOYSA-N 361.493 3.760 30 1 FHEF C[C@H]1Oc2ccccc2/C(=N/OCc2ccccc2F)[C@H]1n1ccnc1 66112725 JAHGWEGDZLQRHQ-VKJLSQKXSA-N 351.381 3.965 30 1 FHEF CC=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)C(=O)OC)C2(C)C)CC1=O 2356583384 SHCRDCOTRILILT-NXHRZFHOSA-N 360.450 3.545 30 1 FHEF COc1cncc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c12 587230942 OWQANQUPUAJVDW-UHFFFAOYSA-N 356.389 3.512 30 1 FHEF N#Cc1cc(Br)c2[nH]c(C34CCC(CO)(CC3)CC4)nc2c1 586895780 YNNSEPMKKPSKCN-UHFFFAOYSA-N 360.255 3.781 30 1 FHEF CN(C)Cc1ccc(-c2cc(C#N)c(NCc3ccoc3)n3cnnc23)cc1 1772616670 FSCIJLWLJIELEZ-UHFFFAOYSA-N 372.432 3.535 30 1 FHEF C=C1C[C@@](COc2ccc3c(C)cc(=O)oc3c2)(c2ccccc2)OC1=O 5957126 KJPYCEDFWLXVBM-JOCHJYFZSA-N 362.381 3.879 30 1 FHEF CC(=O)N[C@H](C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)C1CC1 12339895 BWRFNKNUWCJMFA-LJQANCHMSA-N 370.474 3.989 30 1 FHEF CCCCn1c(N/N=C/c2ccc(N(C)C)cc2)nc2ccccc2c1=O 103169975 GMDOOWVSDCWIFD-PXLXIMEGSA-N 363.465 3.709 30 1 FHEF CCOc1ccccc1/C=C1\CN(CC(=O)O)c2c(C)cccc2C1=O 103175992 ALFWZABUTJFCMK-LFIBNONCSA-N 351.402 3.565 30 1 FHEF CC1=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)c2ccc(O)cc2)[C@H](C(C)C)[C@@H](O)C1 2356674570 NGYZWSYKACZQMP-RHFRXIPYSA-N 374.477 3.838 30 1 FHEF COC(=O)C1=C(C)C2=CC(=O)c3c(c(O)c4oc(C)cc4c3O)[C@]2(C)CC1 2356750922 BVBIFTXWPCRTEX-OAQYLSRUSA-N 368.385 3.816 30 1 FHEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C(OC(C)C)=C1Cl 587463079 VVAVVAGRIDHTFH-SFHVURJKSA-N 350.798 3.507 30 1 FHEF N#CC[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586822 JWWBXQBFPNPTTH-RXVVDRJESA-N 358.353 3.558 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1N[C@H]1CCOC1 587899975 IFXDMHPXIBXCCH-SFHVURJKSA-N 352.821 3.821 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@H](O)c3ccccc3Cl)nc2c1 587059999 XLXIFSCUHIGHED-CQSZACIVSA-N 362.614 3.932 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)c2cncnc2)cc1 587905850 KQGWSYDMVXUVHE-HXUWFJFHSA-N 350.805 3.620 30 1 FHEF COc1ccc(-c2csc(N/N=C3\C(=O)N(C)c4ccccc43)n2)cc1 1857575574 BHYKIQXLIWSUKT-FXBPSFAMSA-N 364.430 3.611 30 1 FHEF C=CCN1C(=S)N[C@@H]2c3cc(Br)ccc3O[C@@]1(C)[C@H]2C 3906868 XLYHITJOWOETTH-FGEZKYSXSA-N 353.285 3.611 30 1 FHEF CCCCC[C@@H](O)/C=C/[C@@H](C=O)[C@H](C/C=C\CCCC(=O)O)C(C)=O 100402387 WJWAORNTZNRHBP-WILRFSIMSA-N 352.471 3.705 30 1 FHEF COc1cccc(Oc2ccc(/C(=N/O)N3C[C@H](C)C[C@@H](C)C3)cn2)c1 72102704 WVQVAIGKNDNAOT-ACTSSSRDSA-N 355.438 3.996 30 1 FHEF Cc1cccc(C(=O)On2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1 299852213 OWVJMVVHGFENKW-UHFFFAOYSA-N 370.408 3.949 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(F)cc1Cl 587896737 XRRFLAJECLUUQX-UHFFFAOYSA-N 371.626 3.891 30 1 FHEF C=CC[C@@H]1C[C@]2([C@H](C)Cc3ccc(OC)c(OC)c3)OCOC2=CC1=O 1857551286 BHTLRQBVGVBCSE-IUSZMWJPSA-N 358.434 3.675 30 1 FHEF CC(C)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 1857752039 AEMUDLMOFLXUQI-GJZGRUSLSA-N 371.378 3.606 30 1 FHEF CC(C)Oc1c(/C(O)=N/c2nn[nH]n2)sc(C(C)C)c1Br 26271816 HILNCPDVGFGVTP-UHFFFAOYSA-N 374.264 3.571 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@H](OC(C)=O)CC[C@H]23)[C@H]2CCC(=O)C=C12 2356589045 QHTHAQVVXDTMDE-CULSZNKCSA-N 374.477 3.602 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C[C@H]1C(C)=CCS1(=O)=O 2356660394 DZRBOYRYIIIJJU-HROONELDSA-N 366.523 3.983 30 1 FHEF CC(C)[C@@H](NC(=O)N1CCc2ccccc2C1)C(=O)c1ccc(C#N)cc1 84723988 ICZZSPAOWPLMSA-HXUWFJFHSA-N 361.445 3.533 30 1 FHEF C=CCC1=C[C@](OC)([C@@H](C)Cc2ccc(O)c(OC)c2)C(OC)=CC1=O 85995146 FVOYNDPUIIJRIA-QKKBWIMNSA-N 358.434 3.580 30 1 FHEF biogenic CCOC(=O)C[C@H](O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904541 PFQNIMVSUCGWOV-SFHVURJKSA-N 358.821 3.735 30 1 FHEF N#Cc1cc2nc(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[nH]c2cc1C#N 587110171 VBHUMZUOVXHYLF-UHFFFAOYSA-N 371.278 3.824 30 1 FHEF O=C(/C=C/c1ccc(CNCc2ccc3cc(Cl)ccc3n2)cc1)NO 1772632264 YDRREFNODBPJGK-BJMVGYQFSA-N 367.836 3.697 30 1 FHEF N#Cc1cccc(-c2cc(C(=O)Nc3ccc([C@H]4CCCNC4)cc3)[nH]n2)c1 150129044 PEZXFPDQZSESHA-SFHVURJKSA-N 371.444 3.668 30 1 FHEF CCCCOc1cccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1 101466678 UWMCTQWPZDKBJF-SFHVURJKSA-N 364.470 3.992 30 1 FHEF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2CC(=O)C([C@H](C)C(=O)OC)=C[C@@]2(C)[C@H]1C 2356680202 YVMJSSMOPAOJBG-SCURBKHFSA-N 362.466 3.625 30 1 FHEF COC(=O)Nc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 29565319 HZNZBTKMOOLXDM-JXMROGBWSA-N 371.389 3.787 30 1 FHEF CCN(CC)c1ccc(/C=N/c2nc3ccc([N+](=O)[O-])cc3[nH]2)c(O)c1 71296179 HNUQZPSJAVNQKN-YBFXNURJSA-N 353.382 3.774 30 1 FHEF C[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCCCC2)nn1 95560899 QSSXYXPPWDSHCS-ACJLOTCBSA-N 357.483 3.650 30 1 FHEF CCOCCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905626 CABHKEJLPSOTNL-UHFFFAOYSA-N 357.837 3.515 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C(F)(F)F)N1 587703454 GTEVRLJDTOLOAE-JVXZTZIISA-N 351.141 3.794 30 1 FHEF CC/C=C\C[C@@H](O)/C=C/C=C/C=C/C=C/C(=O)[C@@H](O)C/C=C\CCC(=O)O 169361065 LUPPRXHPUZNWES-WZQDQTSCSA-N 374.477 3.670 30 1 FHEF CC[C@@H](C)C(=O)C1=C(O)[C@](O)(CC=C(C)C)C(=O)[C@H](CC=C(C)C)C1=O 100017343 DRRRARWGCRPATB-PZPWOCDFSA-N 362.466 3.625 30 1 FHEF in-vitro Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(N(C)C)cc2)C1 8623907 AICQFPOCJMHATL-WOJBJXKFSA-N 363.509 3.682 30 1 FHEF biogenic C=C1CCC=C(C(=O)O)C[C@H](OC(=O)C(C)=CC)CC(C)(C)C[C@H]1O 2356597853 WRFCMZBPBMKJBM-DLBZAZTESA-N 350.455 3.783 30 1 FHEF C=C1CC[C@@H](O)[C@@]2(C)C[C@@H](OC(C)=O)C3=C(C(C)C)CC[C@]3(C)C[C@]12O 238747509 DLVHSXNKIYIDJS-LTLOCAGFSA-N 362.510 3.913 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nccc(Br)c1[N+](=O)[O-] 587912973 DLZHGOCDKDHUNE-UHFFFAOYSA-N 367.586 3.814 30 1 FHEF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(C#N)c(C#N)cc2[nH]1)C(C)(C)C 587204853 MOAMACGUERFEIN-INIZCTEOSA-N 367.453 3.788 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccccn2)N1 587774275 VGPYHBQNJPBDLD-PIGZYNQJSA-N 360.230 3.675 30 1 FHEF COc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2n1 587090289 PVHAGEWCYYNMFS-UHFFFAOYSA-N 367.171 3.891 30 1 FHEF C=CCC1=C[C@](OC)(/C(C)=C/c2ccc(O)c(OC)c2)C(OC)=CC1=O 14658191 JSWLJDNWLQCBNE-OQHXPNFOSA-N 356.418 3.805 30 1 FHEF biogenic,in-vitro CCCCC[C@H](O)/C=C/[C@@H](C(C)=O)[C@@H](C=O)C/C=C\CCCC(=O)O 169622122 MLLWPVVMXGUOHD-JDYUQSAGSA-N 352.471 3.705 30 1 FHEF C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1ccc(F)c(F)c1 1857646138 QWUFEGXEFZDVSA-UHFFFAOYSA-N 369.367 3.585 30 1 FHEF CCN(C)Cc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)cc1 1857775414 ZTTNXKZAEAOALQ-ZHACJKMWSA-N 355.434 3.757 30 1 FHEF COC(=O)CCCCC=CC[C@@H]1CC[C@H](O[C@H]2CCCCO2)[C@@H]1C=O 2356388381 CLAVLSVSZTZTIS-XSYGEPLQSA-N 352.471 3.803 30 1 FHEF CC(=O)O[C@H]1C[C@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]2CC[C@@H]3C[C@@]12[C@@H]1O[C@]13C 100780498 YSPZBZPFWJQSQN-BECHXIDQSA-N 362.510 3.701 30 1 FHEF endogenous,in-man C=C1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]1CCC(C)=CC(=O)OC 2356527926 PATPXUKYSPLHNV-KDQFBHHFSA-N 350.499 3.626 30 1 FHEF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2CC(=O)C([C@H](C)C(=O)OC)=C[C@@]2(C)[C@@H]1C 2356680203 YVMJSSMOPAOJBG-YEWJOXBTSA-N 362.466 3.625 30 1 FHEF COc1cc(C)c2c(c1)[C@H](OC)C1=C(C=C2)C(=O)C(C(C)C)=C(O)C1=O 2356845314 ODKXWSIHQRCLKD-NRFANRHFSA-N 354.402 3.634 30 1 FHEF O=C(NCCCCCC/N=C/c1cc(F)ccc1O)c1ccccc1O 45349760 SESTUPFQZSBFMH-HYARGMPZSA-N 358.413 3.646 30 1 FHEF CC[C@H](C)Nc1ncc(C(=O)N[C@H](C)CC)c(-c2ccc(C#N)cc2)n1 82158846 GHODMJAOZYBSIO-KGLIPLIRSA-N 351.454 3.754 30 1 FHEF O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/Nc2ccccc2/C1=N\O 49793171 VQWSMYKOVFPRKG-JHQIBEBNSA-N 361.279 3.552 30 1 FHEF Cc1ccc(C(=O)/C=C\c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 587965015 GDMMVMWREMFMQM-HJWRWDBZSA-N 361.445 3.600 30 1 FHEF O=C(O)[C@H]1CCCN(CCO/N=C/c2cccc(Oc3ccccc3)c2)C1 1857620547 KVUXJASXQYJJHW-LUJYGJGBSA-N 368.433 3.626 30 1 FHEF C=CCNC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12 1857773249 WFZDJWVNGSWJLY-VMPITWQZSA-N 351.358 3.532 30 1 FHEF CC1=C(O)C(C)(C)c2cc3cc(O)c4c(c3c(O)c2C1=O)C[C@@H](C)OC4=O 2356483669 SFWLYMFQNJLJLK-MRVPVSSYSA-N 368.385 3.658 30 1 FHEF COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)cc1OC 66073922 XTTVINPWZBCFLU-YOYBCKCWSA-N 352.386 3.664 30 1 FHEF COC(=O)[C@]1(C)CC[C@@H]2[C@](C=O)(CC[C@@H]3[C@@](C)(CO)CCC[C@]32C)C1 2356636558 MBOSMWXAJBIOGH-DAHSGPHPSA-N 350.499 3.750 30 1 FHEF O=C(/C=C/c1ccccc1)c1c(CO)oc2cc(Br)cnc12 587274395 UYKURYDBRQUYNI-VOTSOKGWSA-N 358.191 3.979 30 1 FHEF COc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895004 AKKVWEHZOWTEMV-UHFFFAOYSA-N 366.219 3.852 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)C(C)(C)[N+](=O)[O-])cc1 587906180 TYLJIVVBWZPFOH-SFHVURJKSA-N 359.809 3.837 30 1 FHEF CCOC1=C/C(=C/C2=C3Nc4cc(Cl)ccc4C(=O)N3CC2)C=CC1=O 12470862 HUJWDNXIFCYTJT-FMIVXFBMSA-N 368.820 3.809 30 3 FHEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(F)cc2)c2ccccc12 1857596843 BDHKNZLXADOCOG-ICSRJNTNSA-N 351.377 3.591 30 1 FHEF C/N=C(\c1[nH]c2ccccc2c1CCNC(=O)OC)c1c(F)cccc1F 1857620012 VYXRHNOVFKPTHB-NMWGTECJSA-N 371.387 3.812 30 1 FHEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@]4(C)CCC(=O)O[C@]42C[C@H]1C[C@H]3OC(C)=O 2356332503 GTSBYDSLDSOPCU-XJOJJDAPSA-N 372.461 3.522 30 1 FHEF C[C@@]12C=C[C@H]3C/C(=N\C(N)=S)C=C(CCCC4OCCO4)[C@]3(CC1)C2 103013300 XYZUMWZPCCNGOJ-XFCIZYNNSA-N 360.523 3.907 30 1 FHEF CO/N=C(/CCN1CCN(c2ccccn2)C[C@H]1C)c1ccc(Cl)cc1 36476238 MLMRVUPVIXISEB-LTUQMTLXSA-N 372.900 3.686 30 1 FHEF N#C[C@@H](CNC(=O)Nc1ccc(Cl)cc1Cl)[C@H](O)c1ccccc1 40566854 TXDYHATUXZROOE-BLLLJJGKSA-N 364.232 3.988 30 1 FHEF CCOc1ccc2c(=NN=Cc3cccc([N+](=O)[O-])c3)cc(C)[nH]c2c1 299817982 AHVWGHOUTYICKM-UHFFFAOYSA-N 350.378 3.718 30 1 FHEF Cc1ncc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(C)c1Br 586979213 TYJIXQLCVRTUGQ-UHFFFAOYSA-N 362.618 3.924 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)c(F)c(F)c1 587894383 HJUCLUGWFRCEOQ-UHFFFAOYSA-N 370.182 3.688 30 1 FHEF Fc1c(F)c(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c(F)c(F)c1S 587135385 YTAJHGUGEFBCCZ-UHFFFAOYSA-N 368.237 3.835 30 1 FHEF Cc1cc(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)ccc1Br 586975300 AEKLTWSYVVVPBP-UHFFFAOYSA-N 351.207 3.968 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cn1 587889654 RIOMKMYXSJXADU-UHFFFAOYSA-N 353.636 3.752 30 1 FHEF Nc1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880259 UUMWAGVZRMCVCR-UHFFFAOYSA-N 367.663 3.939 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCOC2 587884459 LONJLWRKXHYYPZ-UHFFFAOYSA-N 374.267 3.777 30 1 FHEF N=C(N)N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccc(F)cc3)cc2)cc1 1772599047 FGJXPHDTJRXPEY-BKHCZYBLSA-N 374.423 3.756 30 1 FHEF C/C(=N\OCC(=O)OCCCCCCN(C)C)c1ccc(Cl)cc1 169332845 DPDPSTNCZJJWEJ-HMMYKYKNSA-N 354.878 3.746 30 1 FHEF C=C(C)[C@@H](O)Cc1c(OC(C)=O)ccc(C(=O)/C=C/c2ccccc2)c1O 1857572813 YCJWULGVBHVYLA-BQYDLMEBSA-N 366.413 3.693 30 1 FHEF Cc1cccc(Oc2c(/C=N/OCc3snnc3C)c(C)nn2C)c1 1857590857 TTXPDTZWQIKUCR-GIJQJNRQSA-N 357.439 3.540 30 1 FHEF N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1nc2ccccc2s1 28819652 DPZDYVYBTGSQLM-UHFFFAOYSA-N 373.441 3.903 30 1 FHEF C=C1CCC=C(C(=O)O)C[C@@H](OC(=O)CC(C)C)CC(C)(C)C[C@@H]1O 2356755545 UOHKYYOYRPLGHM-SJORKVTESA-N 352.471 3.863 30 1 FHEF COc1ccc(/C=C/C(=O)c2c(OC)ccc3oc(=O)sc23)cc1OC 28712316 ADOZXUKBDIKDNB-GQCTYLIASA-N 372.398 3.776 30 1 FHEF O=c1[nH]c2ccccc2nc1NN=C1c2ccccc2Cc2ccccc21 45337153 PWDLDEKMXOBUPT-UHFFFAOYSA-N 352.397 3.692 30 1 FHEF O=Cc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587874581 CCZSSGDPEGNFQK-UHFFFAOYSA-N 360.240 3.711 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C)nn([C@@H]2CCCCO2)c1C=O 587903083 WEXSDUQQPNPIBW-IBGZPJMESA-N 358.825 3.765 30 1 FHEF COc1cc([C@H](O)[C@@H]2CCCC3=CC(=O)CC[C@]32C)cc(OC)c1OC 28365053 WMYJJHVDABWXST-NBHGPNQESA-N 360.450 3.842 30 1 FHEF CC=CC[C@H](C)C[C@@H](C)C(O)=C1C(=O)NC(=Cc2ccc(O)cc2)C1=O 2356720056 OXQLEPRTPVNYJU-UONOGXRCSA-N 355.434 3.873 30 1 FHEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2cccc(OC(F)(F)F)c2)s1 36184988 WGRJFUSSLAVXMH-JTQLQIEISA-N 370.352 3.710 30 1 FHEF N#Cc1cc(C#N)c(NCCCC2CCN(Cc3ccccc3)CC2)nc1N 84740692 LQXBMNZBJKBXIZ-UHFFFAOYSA-N 374.492 3.511 30 1 FHEF C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCc3ccccc3F)[C@@H]2CC1 141168460 SCORIUASIYNFGF-YURLWRRQSA-N 373.468 3.751 30 1 FHEF O=C(CCCCCCc1nc(-c2ccc(C(F)(F)F)cc2)no1)NO 141949494 WROAVGYZMXHOGY-UHFFFAOYSA-N 357.332 3.754 30 1 FHEF CCOc1n[nH]c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1Cl 587065352 OKWCJJZRMRYPFX-UHFFFAOYSA-N 355.707 3.896 30 1 FHEF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3ccc(C#N)cc3[nH]2)c1 587202204 AYQIZTXCWWVNIU-UHFFFAOYSA-N 361.405 3.952 30 1 FHEF N#C[C@@H]1c2ccccc2C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587570563 JKUYKSRLOPIUQJ-HCLVMJGWSA-N 369.376 3.956 30 1 FHEF N#Cc1ccc(Nc2nc(N)nc(Cc3ccc(Cl)cc3Cl)n2)cc1 5933182 ZZPINGHELAJMFX-UHFFFAOYSA-N 371.231 3.967 30 1 FHEF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OC(C)(C)C)[C@H]1c1cccc(C#N)c1 169723948 AJLYDZZHNLRESQ-WMZOPIPTSA-N 368.433 3.521 30 1 FHEF CN1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 1857633553 FCPIMWRZZQQQKX-CZCYGEDCSA-N 352.365 3.715 30 1 FHEF CC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccccc3)nc2C1 1857762213 LGQMKDJDLRJGMM-UHFFFAOYSA-N 372.428 3.687 30 1 FHEF Cc1ccccc1/C=C/C(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 29488303 IHRPYRQPHZUSSW-ZGKFYVQTSA-N 351.427 3.785 30 1 FHEF COc1ccc(C2=COC3(CCN(CCc4ccccc4)CC3)C2=O)cc1 26272098 BGJKTPLCXOXWJT-UHFFFAOYSA-N 363.457 3.713 30 1 FHEF C=C(C)CCc1c(O)cc(OC)c(C(=O)[C@H]2O[C@H]2c2ccc(O)cc2)c1O 95099516 CIUPMWDDTVGBLH-LEWJYISDSA-N 370.401 3.644 30 1 FHEF biogenic,in-vitro CC[C@H](C)[C@H](C[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 253634721 UWKBMLKSEHDNOL-RANZSIQMSA-N 363.523 3.656 30 1 FHEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894762 YYFCLFKAWSPMFB-UHFFFAOYSA-N 361.203 3.715 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)nc1F 587917368 HMDTVPIMZZKRRA-UHFFFAOYSA-N 355.594 3.627 30 1 FHEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894700 WGPCHIIJPGWPHI-UHFFFAOYSA-N 364.203 3.655 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(OCCN2CCCC2)nc1 587907598 CLILRWGEJMCUMG-UHFFFAOYSA-N 356.853 3.618 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CC2)c(OC)c1 587903241 AWVHLCAYCOODHT-UHFFFAOYSA-N 355.821 3.649 30 1 FHEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOC(=O)c1ccccc1 1857565019 KWPHXPQQMKLBAA-IXTNQLDESA-N 372.505 3.976 30 1 FHEF O=S(=O)(/N=C(O)/C=C/c1ccc(Br)cc1)c1ccccc1 46708762 CMXYAKJWSSIKRS-DHZHZOJOSA-N 366.236 3.808 30 1 FHEF N/C(C[C@H](O)c1cccc2ccccc12)=N\N=C\c1ccc(F)c(F)c1 299823248 TXRCUCMGJDADMA-OGBFJMLUSA-N 353.372 3.933 30 1 FHEF COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCc1ccncc1 299830643 OMTGEKJRJZRHCF-OQIWPSSASA-N 366.417 3.705 30 1 FHEF CN(C)c1ccc(/C=C/C(=O)[C@H]2CCc3ccccc3C2=O)c([N+](=O)[O-])c1 299831389 JEECJHBQWNRVJL-ZPHJMFTNSA-N 364.401 3.688 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2oc(C(=O)O)cc(=O)c2c1 587908714 HIRKQOCANILEMG-UHFFFAOYSA-N 354.745 3.553 30 1 FHEF C=CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1 587584325 ZTERNTPGDZKVDJ-NQIIRXRSSA-N 362.385 3.786 30 1 FHEF COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)c(OC)c1 27438412 YVEXJVSIBYWJHR-JXMROGBWSA-N 358.390 3.626 30 1 FHEF Cc1cc(N)nc(CCc2cc(C#N)cc(NCCc3ccccn3)c2)c1 222071365 MPQMVSXQSZLJJB-UHFFFAOYSA-N 357.461 3.679 30 1 FHEF in-vitro CCC1=C/C(=C(\C)O)C(=O)C=C1OCCCCCC(C)(C)c1nn[nH]n1 377408386 DMHCNFFKMHVKTD-SQFISAMPSA-N 360.458 3.689 30 1 FHEF C#CCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21 299869670 VBRMJZNSXXIWMQ-UHFFFAOYSA-N 364.261 3.890 30 1 FHEF C/C1=C\CC[C@H](C)[C@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O 299868901 SQFBFKKGAWCQAU-CXZNFISWSA-N 352.814 3.784 30 1 FHEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897859 YBPAJZPLAIHTRW-UHFFFAOYSA-N 352.242 3.578 30 1 FHEF CCOC(=O)CC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905453 VPCZALDJUGGYQU-UHFFFAOYSA-N 356.805 3.884 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2cc[nH]c2c1 587887941 CUWDHSPQUDNDFK-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF N#CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897584 KOTADYZSDNTYKK-UHFFFAOYSA-N 363.269 3.831 30 1 FHEF CCN(CC)CC#CCC[C@@H](O)[C@@](O)(c1ccccc1)C1CCCCC1 13825223 NWHBPDKYUNQKRG-DHIUTWEWSA-N 357.538 3.941 30 1 FHEF COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c(OC)c1 167489843 YESLXXNBMLOHEI-YOYBCKCWSA-N 352.386 3.664 30 1 FHEF CCSC1=N[C@H]2[C@H](N(CC)C(=O)N2CC)N1/N=C/C=C/c1ccccc1 1857644011 NZRSQXUJPRZIAF-NYNRHKDESA-N 371.510 3.540 30 1 FHEF C[C@](O)(Cn1cc(F)c2ccccc21)C(=O)Nc1ccc(C#N)c(Cl)c1 1857604150 HNYPIQOXPNNKEK-IBGZPJMESA-N 371.799 3.695 30 1 FHEF COc1cc2c(cc1OC)C/C(=N\O)c1cc(OC)c(OC)cc1/C=C/2 104175140 AZWBOKQODFMQQM-PVFKKADNSA-N 355.390 3.626 30 1 FHEF Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(C#N)cc3)n2)c(C)n1 299819022 AZPKJAVLNLXYSC-UHFFFAOYSA-N 351.801 3.896 30 1 FHEF Cc1nc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2[nH]1 587889466 WQRQZIAUDGBIJH-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF C=CCOc1ccc([C@@H]2NCCc3c(C(=O)O)cccc32)c(OCC=C)c1 963131089 MGQSSUNYTMJWCP-OAQYLSRUSA-N 365.429 3.750 30 1 FHEF CCC[C@H](C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1 1772597742 IVLTYLKKVYLGFP-AZCDHQAESA-N 350.422 3.815 30 1 FHEF CCOc1nn(-c2ccccc2)c(O)c1/C=N/c1ccc(C(=O)OC)cc1 18142245 DFVSLWQRFNKYCH-FYJGNVAPSA-N 365.389 3.514 30 1 FHEF O=C([C@H]1C[C@@H]2CC[C@@H]1C2)N1CCc2nc(C#Cc3ccccc3)sc2C1 101687778 VDONLXKRWQWXBB-KURKYZTESA-N 362.498 3.864 30 1 FHEF CCOc1cc2c(cc1O)/C(=N\OC)C[C@@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 32068741 UEBKXOVVEDPLRF-LGVNPDSOSA-N 359.466 3.816 30 1 FHEF CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)c3cn[nH]c3)cc2)cc1 219234473 HVAYIHCYIXFOAZ-MRXNPFEDSA-N 359.429 3.699 30 1 FHEF C#CCN1C(=O)[C@]2(OC[C@@H]3Cc4ccccc4[C@@H]3C=C2C)c2ccccc21 36381906 NFWVXJSXXNNEFS-MFSJNOQSSA-N 355.437 3.794 30 3 FHEF CN1CC[C@@]2(C)c3cc(OC(=O)Nc4cccc(C#N)c4)ccc3N(C)[C@@H]12 84540927 AYTBHOFELXSNHQ-CTNGQTDRSA-N 362.433 3.538 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(C(=O)CCC(=O)O)c1 587902336 RGRAIDMJPVQWIQ-UHFFFAOYSA-N 372.804 3.805 30 1 FHEF COC(=O)CCC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905018 HGECXPDTDKXSCG-UHFFFAOYSA-N 356.805 3.884 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS)(C(F)(F)F)N1 587707884 XUJPCDYKXGSBNX-KGFZYKRKSA-N 358.198 3.810 30 1 FHEF Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C(=O)OCC#N)cc1 1857608865 UHPAPPWAUFSRLO-UHFFFAOYSA-N 361.357 3.583 30 1 FHEF C=C(C)[C@H](C)CC(=O)[C@H](C)CCC[C@]1(C)OCC(=CCO)CC[C@H]1O 2356404576 RGZQWWIRERFFQN-DGQTTZFYSA-N 352.515 3.813 30 1 FHEF O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccc(Br)cc2C1=O 102714475 KRYYJYTYWSLLMF-YPKPFQOOSA-N 359.154 3.560 30 1 FHEF C=C1CC[C@@H]2[C@H](C)[C@H](OC(C)=O)[C@H](O)C[C@@]2(C)[C@H]1CC(=O)c1ccoc1 2356533637 MVRMFJSYFFKXJF-YROMGYPSSA-N 360.450 3.774 30 1 FHEF O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)c2[nH]c(C(F)(F)F)nc21 27180148 BEWALNJPQCARIZ-UHFFFAOYSA-N 359.666 3.509 30 1 FHEF N#Cc1ccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 28462355 PAESVCKTQDJFKU-UHFFFAOYSA-N 355.202 3.559 30 1 FHEF COc1cc(NC(=O)/C=C/C(=O)c2cccc3c2CCCC3)cc(OC)c1 95590877 VRZZPRVFXATLTL-ZHACJKMWSA-N 365.429 3.960 30 1 FHEF COc1cc2c3c(c1)O[C@H](c1cccn1-c1ccc(C#N)cc1)[C@@H](C2)C3=O 587432849 ZIKUOIGTRANKGZ-JTSKRJEESA-N 356.381 3.846 30 1 FHEF Cc1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C#N)n1C 587580135 XAZVMGDBQDHBPH-WIYYLYMNSA-N 360.369 3.614 30 1 FHEF O=C1c2ccc(O)cc2O[C@@]2(CC=CC=CC2=O)[C@H]1c1ccc(F)cc1 587356020 XYELMSKMRCNURT-PZJWPPBQSA-N 350.345 3.714 30 1 FHEF CCOc1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1Cl 14943791 CBDHDNQKYMVBTK-YPMHNXCESA-N 374.803 3.822 30 1 FHEF CCCCCC(=O)C=CC=CCCCCCCCC(=O)OC[C@H](O)CO 2356503981 BABFYBAGZXSUDH-HXUWFJFHSA-N 368.514 3.875 30 1 FHEF CCCCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1 36475947 GKAHQRUGLPWNGV-DARPEHSRSA-N 366.509 3.815 30 1 FHEF CO/N=C(/c1ccc(Cl)cc1)[C@H](C)CN1CCN(c2ccccn2)CC1 36216695 RKKWMBWRDQJXBM-MLVIZHJXSA-N 372.900 3.544 30 1 FHEF Cc1ccc(/C(=N/O)NCc2cccnc2)c(Oc2ccc(F)c(F)c2)n1 72181453 JKNBEBCAAVJGGQ-UHFFFAOYSA-N 370.359 3.781 30 1 FHEF CC1(C)Oc2ccc(C#N)cc2[C@@H](Sc2nc3cc(F)ccc3[nH]2)[C@@H]1O 45498708 UGDZHIHTHCQYKA-SJORKVTESA-N 369.421 3.939 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2nnc(C(F)(F)F)n2c1 587914571 JPEWNTHFKBYISK-UHFFFAOYSA-N 351.715 3.810 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccnc(Br)c1[N+](=O)[O-] 587913306 OMKJLEBXOODZAX-UHFFFAOYSA-N 367.586 3.814 30 1 FHEF COc1cc2c3c(c1)O[C@@H](c1ccc(C#N)cc1Br)[C@@H](C2)C3=O 587411617 FNVURSCNHVMDEY-UGSOOPFHSA-N 370.202 3.818 30 1 FHEF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc(C#N)cc2[nH]1 587198673 PAXIIFHXQKULBX-UHFFFAOYSA-N 367.412 3.960 30 1 FHEF COC(=O)c1ccc2nc(CSc3ccccc3C#N)[nH]c2c1OC 586965253 VAWRHEMFZJRIRV-UHFFFAOYSA-N 353.403 3.522 30 1 FHEF N/C(=N\C(=O)OCc1ccccc1)N(CC#CC1=CCCCC1)CC1CC1 201482098 IPMLRLTURRZSQL-UHFFFAOYSA-N 365.477 3.854 30 3 FHEF C=C1C[C@H](OC(C)=O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)COC(=O)[C@H]12 2356493623 ZUQJUGRXEIEPKA-VAMGGRTRSA-N 374.477 3.647 30 1 FHEF CC(=O)OCC=C(C)C(=O)O[C@@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 2356501051 MOFNRDJYPKCEHH-AWEZNQCLSA-N 360.406 3.655 30 1 FHEF O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(F)c2)c1O 66101449 QRBVIAAIJJAJEM-SNAWJCMRSA-N 365.154 3.888 30 1 FHEF Cc1cccc(NC2=C(Cl)C(=O)c3[nH]c(-c4ccncc4)nc3C2=O)c1 40848249 SFDHVTBBTDRNGK-UHFFFAOYSA-N 364.792 3.722 30 1 FHEF O=C([C@H]1C[C@H]2CC[C@@H]1C2)N1CCc2nc(C#Cc3ccccc3)sc2C1 96273038 VDONLXKRWQWXBB-KSZLIROESA-N 362.498 3.864 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C(F)(F)F)N1 587703456 GTEVRLJDTOLOAE-KRTXAFLBSA-N 351.141 3.794 30 1 FHEF O=C1C=CC(=C/C=C2\Nc3ccccc3C(=O)N2c2cccc(O)c2)C=C1 13119225 DKNQUPZEOHPWDQ-FYJGNVAPSA-N 356.381 3.927 30 3 FHEF CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccc(F)c2ccccc12 100757391 MYOSYEIPYYMILF-CWOSXULZSA-N 351.377 3.792 30 1 FHEF CCCCCC1=C2CN[C@](Cc3ccccc3)(C(=O)OC)C=C2[C@H](C)C1=O 102260755 MIHKLBHGTJAMBX-HJPURHCSSA-N 367.489 3.766 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(C)=O)C=C(C)C[C@@H](O)[C@@H]12 2356413738 JKQFUJQGYGIBAN-DOIPELPJSA-N 374.477 3.790 30 1 FHEF CS(=O)(=O)c1ccc(-c2sc3ccccc3c2C#CCCO)cc1 61948036 DDRDWBJXLVOBBB-UHFFFAOYSA-N 356.468 3.706 30 3 FHEF CCCCCCC=CCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O 2356709637 NNIVINPZTHXZNK-GOSISDBHSA-N 351.487 3.854 30 1 FHEF C[C@]12C=CC(=O)C(Cl)=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 2356866678 WGVLKKXLCOUHPO-CKQJUXFJSA-N 350.886 3.583 30 1 FHEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2[C@H](O)[C@H]1OC(C)=O 238759961 ZLXFAFSVJZYPKA-XHMTVPDMSA-N 364.526 3.849 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C#N)ccc2O)N1 587731505 ICZLZJMEQRTCFF-XYZCENFISA-N 361.214 3.789 30 1 FHEF C#CCCC[C@@H]1CC[C@]2(CC1=O)N[C@@H](C)Cc1c(OC)ccc(OC)c12 963631414 DHOIPROHVDRJIP-WJONJSRFSA-N 355.478 3.606 30 1 FHEF C=CC[C@]1([C@H](C)Cc2ccc3c(c2)OCO3)C=C(OC)C(=O)C=C1OC 14441001 XDZAGUJLDOPVEH-SPLOXXLWSA-N 356.418 3.800 30 1 FHEF biogenic C=CC(C)(C)c1cc([C@H]2COc3cc(O)ccc3C2)c(O)c(O)c1OC 14825548 MHYXHQLWXSUAQG-CYBMUJFWSA-N 356.418 3.994 30 1 FHEF biogenic C#Cc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 299861524 IJFRVEZXKIDCOG-HXUWFJFHSA-N 363.457 3.835 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(O)c1 587894663 UQSLHTOEGZQOIW-UHFFFAOYSA-N 352.192 3.549 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Br)c(C#N)c1)O2 587377577 NOGULJSZYQPBAX-MRXNPFEDSA-N 357.207 3.918 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(N)c1N 587899451 DFVDWHMGZJJUTQ-UHFFFAOYSA-N 351.631 3.675 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(C(=O)O)n[nH]2)cc1 587906556 KSMRBTWZYGPXSI-UHFFFAOYSA-N 352.777 3.837 30 1 FHEF CC(=O)[C@@H]1CC=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CC1 587890950 GWVYYJWPKUGTQQ-OAHLLOKOSA-N 364.272 3.971 30 1 FHEF CN1C(=O)C[C@H]2CN[C@@](C#N)(c3cccc(Cl)c3Cl)c3cccc1c32 963031790 RISNGPRCTBFOQD-JEOXALJRSA-N 372.255 3.814 30 1 FHEF CC(C)(C)C1CSC(C2=CC(=O)C(Br)=CC2=[N+]=[N-])SC1 13733451 QJEBEYXPUABAPU-UHFFFAOYSA-N 373.341 3.914 30 1 FHEF COc1ccc(/C(=C/n2ccnc2)C(=O)c2ccc(OC)c(OC)c2)cc1 5503173 IDDQEDVSBUUGDY-AQTBWJFISA-N 364.401 3.790 30 1 FHEF CCC(=O)c1c(O)c(CC=C(C)C)c(O)c2c1O[C@]1(C2)OC(C)=C(C)C1=O 1857591483 QHUZJZYAZAPSQW-NRFANRHFSA-N 372.417 3.724 30 1 FHEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 4049973 FDEVJHSPEQAARM-RBBKRZOGSA-N 369.424 3.961 30 1 FHEF CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CO1 8860631 ITAOWTIRVWJJKZ-IBGZPJMESA-N 358.415 3.730 30 3 FHEF CO/N=C(\c1ccccc1/C=N/O[C@@H](C)c1ccccc1)c1nccn1C 103191119 IINQEMKRGANVSL-ZNDLYCFUSA-N 362.433 3.931 30 1 FHEF CN(C)CCCNc1onc2c1C(=O)/C(=N\c1ccc(Cl)cc1)C=C2O 26987745 AOZIKPYMFUYGKV-BKUYFWCQSA-N 374.828 3.560 30 1 FHEF CC1=C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@@](C)(CC[C@@]2(O)C(C)C)CC1=O 2356424742 UFBJXPDPAABMNR-YUVXSKOASA-N 356.462 3.935 30 1 FHEF CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(OC)c21 473096855 CANJDFQYNMHBIU-SAPNQHFASA-N 356.466 3.831 30 1 FHEF N#CCOc1ccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)cc1 299858947 FGVFBIWZADOJDR-UHFFFAOYSA-N 351.341 3.711 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2cc3c(cc2[nH]1)OCCO3 587228813 YWDBBEFLIRXHBW-UHFFFAOYSA-N 359.470 3.743 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2cc(OC)cc(OC)c2[nH]1 587228721 XCMZMJXHMQIDSV-UHFFFAOYSA-N 361.486 3.989 30 1 FHEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(COC(C)=O)[C@@H]2[C@@H](O)C[C@H]1C3 2356387427 STKATYQLPUCIPH-FJHDBJKYSA-N 360.494 3.668 30 1 FHEF C=CC[C@H]1C[C@@]2(CC=C(C)COC(=O)c3ccccc3)OCOC2=CC1=O 2356471036 IWDSEBFYBFZXFE-PGRDOPGGSA-N 368.429 3.972 30 1 FHEF CCN1CC[C@@H](CN(Cc2ccccc2)Cc2ccc(C#N)cc2)OC1=O 40762643 VHLJHCVCAALWDY-NRFANRHFSA-N 363.461 3.791 30 1 FHEF C#CCO/N=C/c1c(-c2ccc(F)cc2)nc2ccc(Br)cn12 96922591 ZZQCZFYFOBSTOL-KEBDBYFISA-N 372.197 3.887 30 1 FHEF CCCc1c(O)ccc2c1O[C@@](C)([C@H](CCC#N)C(=O)OCC)CC2=O 587469920 QDHNHPKHKVUPMG-FOIQADDNSA-N 359.422 3.552 30 1 FHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCC(C)C)cc2)nc1C 1772629292 ZRFKMMNRSINKFA-LPYMAVHISA-N 359.499 3.750 30 1 FHEF N#Cc1ccc(Nc2ccc(C(=O)c3c(F)cccc3F)c(N)n2)cc1 14945634 PEUSGTAOOLZICU-UHFFFAOYSA-N 350.328 3.788 30 1 FHEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2ccc(F)cc2)c2ccccc12 1857596842 BDHKNZLXADOCOG-AZUAARDMSA-N 351.377 3.591 30 1 FHEF CC(C)Oc1ccc(Oc2ncc(C#C[C@@H](C)NC(=O)N(C)C)s2)cc1 28953075 SZFGCPRAKTYQKC-CQSZACIVSA-N 373.478 3.734 30 1 FHEF COc1ccc(Oc2ncccc2/C(=N/O)NCc2ccc(C)o2)cc1 72101229 BJKFRSOULUQMHC-UHFFFAOYSA-N 353.378 3.710 30 1 FHEF Cn1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1/C=C/C(=O)NO 40380217 JUSNANJJKSQWAE-DDEVBNQJSA-N 365.216 3.747 30 1 FHEF C/C=C(/C)C(=O)O[C@@H](COC(C)=O)COC(=O)CCCCCCCC 238734882 IAJAAIVOTUGIRS-GQMMIMOESA-N 356.459 3.721 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=S)NN)cc1Cl 587919091 GGASHLJFRKWPNB-UHFFFAOYSA-N 366.273 3.562 30 1 FHEF CC1=CC(=O)C=C(C)C12N[C@H](C)Cc1ccc(F)c(Br)c12 587824647 YDYOBDOZHUMXFF-LLVKDONJSA-N 350.231 3.793 30 1 FHEF CC(C)(C)c1n[nH]cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880544 QISXJBPYIBQTBH-UHFFFAOYSA-N 364.276 3.724 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nnc(S)n1C 587918547 AATROXARNOBSSA-UHFFFAOYSA-N 355.850 3.833 30 1 FHEF C=CCn1ncc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587762843 GKXOTRIMFHUBEK-QGHHPUGFSA-N 364.262 3.903 30 1 FHEF CCc1cc([C@](C#CC2CC2)(OCC2CC2)C(F)(F)F)c(=O)[nH]c1C 5887529 DWVSHPRSOSSELY-SFHVURJKSA-N 353.384 3.843 30 1 FHEF O=C(/C=C/c1ccc(Br)cc1)c1nc(O)c2ccccc2n1 1857580499 PZZPXTAEWCNJCF-JXMROGBWSA-N 355.191 3.994 30 1 FHEF CCC(CC)=NNc1nc2ccccc2c(=O)n1-c1cccc(OC)c1 103272718 MVIZDHRQMRHVDW-UHFFFAOYSA-N 350.422 3.982 30 1 FHEF C[C@]12C=CC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 118933004 KOFNPSQJLODDNK-HXCATZOESA-N 362.469 3.858 30 1 FHEF C=CCO/N=C(\CC)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977068 QJSHAWLVXZBBGB-WOJGMQOQSA-N 370.780 3.918 30 1 FHEF C=C(CCCCC)[C@@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1 143975619 JSIYFMCFASVUJH-NZSAHSFTSA-N 359.466 3.710 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc2c(O)ccnc12 587908623 CWNOXKFQHQIIBW-UHFFFAOYSA-N 367.788 3.789 30 1 FHEF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 587232737 AJPXNKVTQRBGRF-VHSXEESVSA-N 361.833 3.644 30 1 FHEF N#Cc1ccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c2c1 587020156 ZEMZBXIPVZFQLI-UHFFFAOYSA-N 365.443 3.796 30 1 FHEF CCN(CC)CC#CCC[C@H](O)[C@@](O)(c1ccccc1)C1CCCCC1 13825225 NWHBPDKYUNQKRG-XZOQPEGZSA-N 357.538 3.941 30 1 FHEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](C[C@@H](O)C[C@H]2C)[C@@H](OC(=O)C=C(C)CC)[C@H]1O 2356413018 KLNGKMLEONBTFG-AFDVHTCLSA-N 350.499 3.625 30 1 FHEF C=C(C)CC(=O)CC(C)=CCOc1c(OC)cc(C=CCO)cc1OC 2356698265 PKAHUFHQCPXZLD-UHFFFAOYSA-N 360.450 3.960 30 1 FHEF CCCCCCCC[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)NCCC 38146122 OAYVSXYEGJKMFW-LJQANCHMSA-N 357.498 3.933 30 3 FHEF COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)OCc2ccccc2)cc1 40861545 ZLJYXNYGTKUILY-CIAFOILYSA-N 364.405 3.530 30 1 FHEF CCOc1ccc2[nH]c(C)cc(=NN=Cc3ccccc3[N+](=O)[O-])c2c1 299817944 PUZAACBRCOHFFX-UHFFFAOYSA-N 350.378 3.718 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C)n(C)n(-c2ccccc2)c1=O 587912663 UPJMLRMNBUHFFF-UHFFFAOYSA-N 352.821 3.546 30 1 FHEF CC(C)(C)OC(=O)N1CC[C@@H](c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)C1 587648405 DMWDPMHYYPOUAS-LLVKDONJSA-N 356.382 3.672 30 1 FHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCCC[C@H]3C)cc2)nc1C 1857538928 ZIIBMOUPKYUTJD-JYJQVCSASA-N 370.526 3.704 30 1 FHEF CC[C@H](C)C=C(C)C=CC(=O)c1c(O)n(O)cc(-c2ccc(O)cc2)c1=O 2356366253 CTVXZPCIKHNFLS-ZDUSSCGKSA-N 369.417 3.895 30 1 FHEF O/N=C(\NC[C@@H]1CCCO1)c1ccc(Oc2cccc3ccccc23)nc1 72185499 KLAZZLFPDSLRKJ-KRWDZBQOSA-N 363.417 3.932 30 1 FHEF COc1ccc(/C(C)=N/OCC(=O)N=Nc2c(O)[nH]c3ccccc23)cc1 299846692 AHGIEZMUQVGFGP-MYBSNCHESA-N 366.377 3.933 30 1 FHEF CCCc1c(O)ccc2c1O[C@@H](CCc1ccc(CC#N)cn1)CC2=O 587484854 GQBXASFGYYECGX-INIZCTEOSA-N 350.418 3.772 30 1 FHEF O=S(=O)(N/N=C/c1ccc(-c2ccccc2Cl)o1)c1ccccc1 668492 NMHUJRNAZBKVGE-XDHOZWIPSA-N 360.822 3.912 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(Nc3ccccc3)n2)cc1 113410745 GBBIRCORXRBLIS-KRWDZBQOSA-N 370.456 3.687 30 1 FHEF CCCCCCCC(=O)CC(=O)C=Cc1cc(CCO)c(O)c(OC)c1 2356666095 RAOGIFOSGGARMW-UHFFFAOYSA-N 362.466 3.838 30 1 FHEF CC(=O)OCC(=CC(=O)O)CC[C@@H]1C(=O)C=C[C@@H]2C(C)(C)CCC[C@@]12C 2356694953 OIBHYUYKCMPFJH-BLIXFSHQSA-N 362.466 3.928 30 1 FHEF CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2Cc3c(C)coc3/C=C(/C)[C@@H](O)CC[C@@]12C 136663991 XRWWMTCDGNEUFY-XZPMYQSQSA-N 374.477 3.804 30 1 FHEF C=CCCOc1ccc([C@H](O)[C@@H]2OC(=O)c3c(OC)cc(OC)cc32)cc1 2382216531 JGNUEOBXLLNBBN-VQTJNVASSA-N 370.401 3.604 30 1 FHEF N#Cc1cc(Br)c2[nH]c(-c3ccccc3/C=C/C(=O)O)nc2c1 586882174 LHKKCINEYPRYGY-AATRIKPKSA-N 368.190 3.962 30 1 FHEF O=Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587874977 LQVIITMBEKRRQS-UHFFFAOYSA-N 360.240 3.711 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)c(F)c1 587894317 YPCUXRGNZTUHFH-UHFFFAOYSA-N 371.626 3.891 30 1 FHEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccccc2F)c2ccccc12 1857596212 XOAUHAUASOHFFU-XLIONFOSSA-N 351.377 3.591 30 1 FHEF COc1cccc(-n2c(N/N=C\c3ccccc3)nc3ccccc3c2=O)c1 103272786 OFQZZRKHMFGJKD-HAHDFKILSA-N 370.412 3.840 30 1 FHEF CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC)C(N)=O 62592095 SQCGUQKRQFIHJL-INIZCTEOSA-N 357.491 3.648 30 1 FHEF in-vitro C=CC[C@@]1(OC)C=C2C[C@H](c3cc(OC)c(OC)c(OC)c3)OC2=CC1=O 2356349890 PZHIBMUJQYBPPA-QVKFZJNVSA-N 372.417 3.528 30 1 FHEF CC(=O)Oc1cc2c(c(C)c1OC(C)=O)C=CC1=C(C)C(=O)CC[C@]12C 27189741 BKLPEBSWUJUVBO-OAQYLSRUSA-N 354.402 3.810 30 1 FHEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@](O)(CC(C)=C[C@H](O)C1)N(CC)C3=O 2356532104 QVSCVFBZASTJAJ-GSHUGGBRSA-N 359.510 3.707 30 1 FHEF CC1(C)C[C@H](NC(=S)Nc2cccc(C#N)c2)c2cc(N)ccc2O1 72176510 SUVWQXHSACLPQE-INIZCTEOSA-N 352.463 3.729 30 1 FHEF CCCCCC/C=C1/C[C@](CO)(COC(=O)c2ccccc2C)OC1=O 44417754 KHWLSWOFWKMXML-LRJKXPEMSA-N 360.450 3.727 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cc(O)[nH]c12 587888075 CBMBMOQJVANCMS-UHFFFAOYSA-N 373.239 3.891 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)n2cccc2)cc1 587919168 IGGUEBCOUOJTMN-UHFFFAOYSA-N 371.845 3.787 30 1 FHEF Cc1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)n1C 587750086 GJTFAZPOWNVXFZ-VVVCHXIZSA-N 362.246 3.730 30 1 FHEF Cc1cc(C#N)ccc1NC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1 1772585489 PGWVKPCRQNNGLO-UHFFFAOYSA-N 371.448 3.924 30 1 FHEF CC1=C(CC(=O)NO)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 13294382 XVRYTKWXGRLHNF-ZIUMOLENSA-N 371.433 3.786 30 1 FHEF CC(C)c1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCC#N)cc1 4049608 CEVGSUHOVUBLEC-FPOVZHCZSA-N 361.445 3.932 30 1 FHEF CCC=CC[C@H](O)[C@@H](O)C=CC=CC=CC=CC(=O)CC=CCCC(=O)O 2356340009 FFBDGMOHDOFVHM-SFTDATJTSA-N 374.477 3.670 30 1 FHEF CCC[C@H](C)Nc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1 113409477 SNQHXUXSDXWQKG-IRXDYDNUSA-N 364.493 3.544 30 1 FHEF CC=CC1=CC2=C[C@@H]3[C@@H](C(=O)CCCCC)C(=O)O[C@]3(C)C(=O)C2=CO1 2356482122 GFSMXLMQRWMHON-MMOPVJDHSA-N 356.418 3.567 30 1 FHEF COCc1cc(COC)c(C(=O)/C=C/c2ccc(OC)cc2)c(OC)c1 45368638 SJQJQKBFZVYHDA-JXMROGBWSA-N 356.418 3.893 30 1 FHEF C=C1CC/C=C(/C(=O)O)C[C@@H](OC(=O)CC(C)C)CC(C)(C)C[C@@H]1O 238750291 UOHKYYOYRPLGHM-HHHZRULFSA-N 352.471 3.863 30 1 FHEF C=CCOc1c([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c(C)nn1C 587474378 CXJPYJDQMQDAOM-KRWDZBQOSA-N 356.422 3.658 30 1 FHEF CCOC(=O)[C@@]1(C)C/C(=N/c2cccc(OC)c2)C(=O)N1c1ccccc1 169689407 VPMICMQPFPJZQJ-QUPCICMCSA-N 366.417 3.526 30 1 FHEF C=C(C(=O)OCC)[C@@H]1CC[C@](C)(O)C(=O)CCC=CCC[C@@]2(C)O[C@@H]2C1 2356632488 DDYTYSVCDPIUID-FRTACKCFSA-N 364.482 3.500 30 1 FHEF CC=C(C)C(=O)NCCC1=CC(=O)c2nccc3c2c1nc1ccccc13 2356756729 HHKHSULUYWEWMN-UHFFFAOYSA-N 357.413 3.835 30 1 FHEF C=C1CCC[C@@]2(C)[C@H](OC(C)=O)C=C3[C@@](O)(C(C)C)CC[C@]3(C)C[C@]12O 140222587 MBPCOXMDKYJLDC-AANPDWTMSA-N 362.510 3.913 30 1 FHEF CC[C@H](C)[C@H](C[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 253634720 UWKBMLKSEHDNOL-DKIMLUQUSA-N 363.523 3.656 30 1 FHEF N#Cc1nc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2nc1C#N 587146073 YBQCGWCJTJUGHZ-UHFFFAOYSA-N 358.311 3.708 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=O)C(Cl)=C2)N1 587705282 MGGNJWYNZPDBOT-VXJOIVPMSA-N 356.622 3.579 30 1 FHEF CC(C)c1csc(-c2nnc(S)n2/N=C/c2ccc(N(C)C)cc2)n1 49114004 PLTRTBZSBSRRPD-GIJQJNRQSA-N 372.523 3.762 30 1 FHEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1/C(=C/OC)C(=O)OC 195763605 TZUGIFAYWNNSAO-XGZQVJMTSA-N 366.461 3.593 30 1 FHEF C=C(C)CNC(=S)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658059 JIWHNVGCRUBNTQ-UHFFFAOYSA-N 371.412 3.640 30 1 FHEF CCOC(=O)C[C@@H](O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905658 DFGFTKYLOYLSLW-GOSISDBHSA-N 358.821 3.735 30 1 FHEF CCOC(=O)Cc1cnc2cc(C#Cc3cc(Cl)ccc3OC)ccn12 587913088 WHRFEGYIGXOOIE-UHFFFAOYSA-N 368.820 3.502 30 1 FHEF COC(=O)c1cc(Br)c2[nH]c(-c3ccc(C#N)c(F)c3)nc2c1 587145500 ZOAZDDJAWPRELV-UHFFFAOYSA-N 374.169 3.790 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(CCN2CCOCC2)cc1 587905739 GNHZEOCKXHVMTI-UHFFFAOYSA-N 355.865 3.623 30 1 FHEF O=C(O)CCCCO/N=C(/c1cccc(C(F)(F)F)c1)c1ncccn1 13759491 RBTCWRUHFHXFEA-HAHDFKILSA-N 367.327 3.519 30 1 FHEF CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCCc1ccccc1 13978745 BHIZMEYNFWBYSG-FQEVSTJZSA-N 358.459 3.839 30 1 FHEF C=CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC)c2c1 1857588759 FCVOIPMRSLIKIN-WWLNLUSPSA-N 352.478 3.953 30 1 FHEF C=C1CC[C@H](C(C)C)C=CC[C@](C)(O)CC(=O)C[C@](C)(O)CC[C@H]1O 2356557181 DQKQSISVMQRRMJ-AYWYSENESA-N 352.515 3.547 30 1 FHEF C=C1[C@H](O)C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC 2356628091 GPQXIRVFAHARHD-AAWZQNATSA-N 350.499 3.626 30 1 FHEF Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccccc1C(N)=O 73296362 OSJROZNFBVPGFC-UHFFFAOYSA-N 364.836 3.704 30 1 FHEF Cc1c(Cl)cccc1N/N=C1/C(=O)c2cccc([N+](=O)[O-])c2N=C1O 96910630 TYUUWDTWTCSGDB-ZHZULCJRSA-N 358.741 3.809 30 1 FHEF Cc1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C#N)n1C 587580130 XAZVMGDBQDHBPH-GHTZIAJQSA-N 360.369 3.614 30 1 FHEF Cc1cccc2c1[C@@](C)(CS)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862933 KNVZBPBOWDFQBU-AUUYWEPGSA-N 365.495 3.777 30 1 FHEF C=C1C[C@]2(CC[C@@H]3[C@]4(C)CC[C@H](OC(C)=O)[C@@]3(C)C(=O)O4)C[C@H]1CCC2=O 14884555 PTTYQVMUBAAUJJ-UYQDLLKYSA-N 374.477 3.746 30 1 FHEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)CO)[C@@H]1C/C=C1\C=COC1=O 169346729 CRBICGHFAGXJGJ-WFULINSZSA-N 374.477 3.686 30 1 FHEF COc1ccccc1COc1ccc(NC(=O)c2ccncc2)cc1C#N 1857749621 DRRSSQXXSGFECD-UHFFFAOYSA-N 359.385 3.793 30 1 FHEF C[C@@H]1C[C@H]2C[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 101585663 YXWAGDSTADMCGH-NEHQNTPFSA-N 362.809 3.560 30 1 FHEF N#Cc1ccc2c(c1)[C@@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1CC2 117621251 SALMMXSVEDSOHE-UWJYYQICSA-N 356.429 3.769 30 1 FHEF CN(Cc1ccccc1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]12 82051190 QLVBIAQQOPHQOC-NGJIECEZSA-N 369.505 3.645 30 1 FHEF CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC 84633563 ACXCLIUVZVDLIQ-HNNXBMFYSA-N 368.407 3.575 30 1 FHEF Fc1ccccc1COc1ccccc1/C=N/O[C@H]1CN2CCC1CC2 95590720 WFXPZHHITCUBEN-DUYDGHCJSA-N 354.425 3.849 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(OCCSCCN)c1 587918934 CBMXGAGKKHJQPH-UHFFFAOYSA-N 361.894 3.819 30 1 FHEF CCOC(=O)CC(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904813 YCQUEXNRUWFKML-UHFFFAOYSA-N 356.805 3.884 30 1 FHEF C=CCCO[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587598856 CAGOFKPXEKZLEE-DBXWQHBBSA-N 352.386 3.848 30 1 FHEF CC1(C)C[C@@H](NC(=O)Nc2cccc(C#N)c2)c2cc(NC=O)ccc2O1 1772586205 QPGNBWWOEZPWBZ-QGZVFWFLSA-N 364.405 3.550 30 1 FHEF O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)OC1CCCCC1 14970028 FCXNEJOVTQTYLD-KRWDZBQOSA-N 370.559 3.963 30 1 FHEF O=C1N/C(=N/c2ccc([N+](=O)[O-])cc2Cl)S/C1=C\c1ccccn1 103199020 PTFVUUMAWIEURO-QPEQYQDCSA-N 360.782 3.535 30 1 FHEF CCC(CC)Nc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1 113411724 BWQIFNWHRPOKHY-MRXNPFEDSA-N 364.493 3.544 30 1 FHEF COc1ccc(Oc2ncccc2/C(=N/O)NCc2cccs2)cc1 72180209 IDKKRGWKNKLIDH-UHFFFAOYSA-N 355.419 3.870 30 1 FHEF CC1(C)CC(=O)C2=C(C1)NC(c1cnccn1)=N[C@@H]2c1ccccc1Cl 45388202 KJWRKZMVEWLVFA-GOSISDBHSA-N 366.852 3.864 30 1 FHEF C=CCc1cccc2nc(-c3ccc(OCCOC)c([N+](=O)[O-])c3)[nH]c12 587265786 RACZPYSIJJEDCE-UHFFFAOYSA-N 353.378 3.892 30 1 FHEF O=C1COc2cc3[nH]c(-c4coc(C#Cc5ccccc5)c4)nc3cc2N1 586903586 RFBWQNCWSFBCRK-UHFFFAOYSA-N 355.353 3.554 30 1 FHEF C=CCc1cc([C@H]2NCCc3c(C(=O)O)cccc32)cc(OC)c1OCC 963130223 IULRSSZBJITFIU-HXUWFJFHSA-N 367.445 3.756 30 1 FHEF N#Cc1c(NC2CCCC2)nc(SCCO)c(C#N)c1-c1ccco1 1857548729 LRKKGLJARNJWEK-UHFFFAOYSA-N 354.435 3.524 30 1 FHEF C=CC[C@@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(OC)c3)OCOC2=CC1=O 1857558782 BHTLRQBVGVBCSE-CMPZQBNXSA-N 358.434 3.675 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC3CCCC3)nc2)cc1 113412014 RATRYWKNPXAPII-KRWDZBQOSA-N 362.473 3.870 30 1 FHEF Cc1c(C#N)ccc2c1[C@@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@@H]1C2 117624611 GLINTZRCKYUHKH-YLJYHZDGSA-N 356.429 3.688 30 1 FHEF Cc1ccc(-c2ccnc(N[C@H]3CCc4ccc(C(=O)NO)cc4C3)n2)cc1 113845318 JMHNLZDULQUHPT-IBGZPJMESA-N 374.444 3.540 30 1 FHEF C=CCC1=C[C@@]2(OC)C(=C[C@@H]1O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 29214290 KGIQEHDHURJEOX-JTVBXEMZSA-N 358.434 3.557 30 1 FHEF NC(=S)N/N=C(\c1cccc(Cl)c1)c1cccc(Br)c1 45384914 ALSDUNNWDPRNDZ-AQTBWJFISA-N 368.687 3.688 30 1 FHEF O=c1oc2ccccc2cc1-c1nnc(/N=C/c2ccc([N+](=O)[O-])cc2)o1 98083379 CVCISUCSVTUNQK-VXLYETTFSA-N 362.301 3.502 30 1 FHEF N#Cc1cc(Br)c2[nH]c(CCc3cccc([N+](=O)[O-])c3)nc2c1 587270266 KZMATSBKUJSYMD-UHFFFAOYSA-N 371.194 3.890 30 1 FHEF CCCCC(=O)C1=C[C@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@H]3C1 169294989 VHWLVTFNNRYYCX-PMTGJVGFSA-N 367.489 3.660 30 1 FHEF COC(=O)[C@H]1C(=O)C=C(NCCCc2ccccc2)C[C@H]1c1ccccc1 101700397 YINKNZQXXJWVMG-RBBKRZOGSA-N 363.457 3.639 30 1 FHEF CC1=C(C(=O)c2ccc(F)cc2)[C@H](c2cccc(O)c2)NC(=S)N1C 58538324 MSMWOPKQUDVNOV-KRWDZBQOSA-N 356.422 3.549 30 1 FHEF Cc1cc(C)cc(Cn2c(=O)cc(N=[N+]=[N-])n(Cc3ccccc3)c2=O)c1 96914706 PSKIVMRAJOBOST-UHFFFAOYSA-N 361.405 3.665 30 1 FHEF C=C(C)[C@H](O)CCC(=C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(C)cc(O)c3[C@H]21 71318332 VEMLNKJUTGWLOB-NEFXFJPUSA-N 358.478 3.980 30 1 FHEF biogenic C[C@@]1(c2cc(C#N)ncn2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963204545 MFASLHBLKNKRHB-GGAORHGYSA-N 365.440 3.735 30 1 FHEF N#Cc1c(O)nc(SCc2cccc(C(=O)O)c2)nc1-c1cccs1 1772624221 ZQPMIKRRDOTCOC-UHFFFAOYSA-N 369.427 3.773 30 1 FHEF CCOCCNC(=O)c1ccc2cc(Oc3ccc(C#N)cc3)ccc2n1 584629710 MLFSBQMLVSDCAH-UHFFFAOYSA-N 361.401 3.665 30 1 FHEF C[C@@H](CCC[C@@H](C)C(=O)O)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@H]3O 2356790764 FYUWZRMRONFOPG-JKNMKHAUSA-N 362.466 3.617 30 1 FHEF COc1ccc(/C=C(/C(C)=O)c2cc(OC)c(OC)c(OC)c2)cc1OC 71316941 LGEWTKWLJOFONX-SXGWCWSVSA-N 372.417 3.859 30 1 FHEF C=C(C)[C@H]1C[C@@]23C(=O)[C@@H]1CC(=O)[C@@]21CC(C)=C[C@@H]3c2c(O)ccc(O)c21 135891255 HYHIUTYRDGNHHD-YPSZJAMASA-N 350.414 3.523 30 1 FHEF CC(C)CC(=O)NCCC1=CC(=O)c2nccc3c4c(nc1c23)CCCC4 238766449 BZJIDDXIFAVVFO-UHFFFAOYSA-N 363.461 3.641 30 1 FHEF O=C(O)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586911057 VAGSJGCMIYOWKA-FQEVSTJZSA-N 370.449 3.911 30 1 FHEF O=C(O)c1cccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586910548 QVBSUADVENSUDG-IBGZPJMESA-N 370.449 3.911 30 1 FHEF CCOC(=O)c1cn2cc(C#Cc3cc(Cl)ccc3OC)sc2n1 587921074 QZLYQSUMNVYFAA-UHFFFAOYSA-N 360.822 3.634 30 1 FHEF C#Cc1cccc(Nc2ncnc3ccc4nc(C(=N)OC)sc4c23)c1 207579699 TUIPZIRQUAZXFN-UHFFFAOYSA-N 359.414 3.936 30 1 FHEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(Cc2ccccn2)no1)NO 28701839 SQXNPCFBGUVNOP-MRXNPFEDSA-N 372.469 3.785 30 1 FHEF C#CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCC3 28949068 OYHYOVLKFDUBFI-UHFFFAOYSA-N 368.483 3.670 30 1 FHEF C=CC[C@]1([C@H](C)Cc2cc(OC)c(O)c(OC)c2)C=C2OCOC2=CC1=O 473119901 NLYYQPRJAOMDPF-LRTDBIEQSA-N 372.417 3.505 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(CO)c1 587899351 BOMMPYIGAXYELO-UHFFFAOYSA-N 366.642 3.585 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccco2)([C@@H](F)C#N)N1 587723085 VKAYBJWZKLNELF-RCAYSMOQSA-N 367.193 3.821 30 1 FHEF N#Cc1cc2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c2cc1C#N 587232648 XXTSBHNBBNGXDY-UHFFFAOYSA-N 353.385 3.856 30 1 FHEF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(C#N)cc2[nH]1 587111785 DNFLVCGFULZAQR-SFHVURJKSA-N 372.350 3.853 30 1 FHEF O=C(CC[C@@H](CCCC(=O)Nc1ccccc1)Cc1ccccc1)NO 1857772941 PIGOQJKXERKEJZ-GOSISDBHSA-N 354.450 3.940 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CCN4C3=CC[C@]12C 100791084 RNZZVODXMPJOQO-FOUBCARRSA-N 356.510 3.790 30 1 FHEF C/C(COc1ccccc1)=N\N=C1\S[C@H](c2ccccc2)C(=O)N1C 95575648 JWWSARSBISHNND-MCXWZOGDSA-N 353.447 3.744 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc(F)c1 587895976 LXWRSPSAYRDOHQ-UHFFFAOYSA-N 352.192 3.549 30 1 FHEF C#CCOc1ccc(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)cc1 587563453 HOIGPOKXYDWGEH-UHFFFAOYSA-N 371.190 3.703 30 1 FHEF N#Cc1cccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12 587002099 IPOGKHSTVYAWAQ-UHFFFAOYSA-N 366.222 3.789 30 1 FHEF N#Cc1cc(Br)c2[nH]c(C3(c4ccc(O)cc4)CC3)nc2c1 586895891 CQECFGPWDQMRLR-UHFFFAOYSA-N 354.207 3.983 30 1 FHEF OCc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586910125 LZGOKPONZLBJQS-OAQYLSRUSA-N 356.466 3.705 30 1 FHEF N#Cc1c(O)nc(SCC(=O)c2cccs2)nc1-c1cccs1 15985675 ROLRTMFEEBDCDD-UHFFFAOYSA-N 359.457 3.819 30 3 FHEF C=CCn1c(C)c(C)c2cc(C(=O)NC)nc(OCc3ccc(F)cc3)c21 58576398 GUSXWTUBZXINOS-UHFFFAOYSA-N 367.424 3.917 30 1 FHEF CCOC(=O)c1n[nH]c(-c2cccc(Cl)c2)c1C#CC1(O)CCCCC1 84618849 VWWCQMJKYDLHIN-UHFFFAOYSA-N 372.852 3.954 30 1 FHEF O=C(c1cccc(F)c1)N1CCc2nc(C#Cc3ccccc3)sc2C1 96273035 OATKMZJTYBLAQQ-UHFFFAOYSA-N 362.429 3.881 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nccc(Br)c1C(=O)O 587913359 QSTHHXDRHWGKSR-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF Cc1nn(C(C)C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587885034 AIVGBHWJVDCHPI-UHFFFAOYSA-N 364.276 3.790 30 1 FHEF N#Cc1ccc(OC[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587568314 BJOQORSUOHWRCD-VQTJNVASSA-N 373.364 3.673 30 1 FHEF C=C(C)CO[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587602523 YLQPYPQUVBNOFK-DBXWQHBBSA-N 352.386 3.848 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cncc(Br)c1C(=O)O 587907659 FAKLFWMIONFFCR-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF C[C@H]1CN1c1c(C(=O)/C=C/c2ccccc2)c(-c2ccccc2)nn(C)c1=O 17196794 UAUASWCMCCWKAF-HNYKFJSFSA-N 371.440 3.552 30 1 FHEF CCOC(=O)/C(O)=C/C(=O)/C=C/c1ccc(NC(=O)c2ccccc2)cc1 1857614278 QAWGFAOGPTXFLN-ANMLQGLPSA-N 365.385 3.526 30 1 FHEF O=C(CC[C@H](CCCC(=O)Nc1ccccc1)Cc1ccccc1)NO 1857655410 PIGOQJKXERKEJZ-SFHVURJKSA-N 354.450 3.940 30 1 FHEF C=CCc1cc(-c2cc(CC=C)c(O)c(CNC)c2)cc(CNC)c1O 1622178 BUUTYQNDDUUDJX-UHFFFAOYSA-N 352.478 3.661 30 1 FHEF COC1=CC(=O)/C(=C2\C[C@@H](c3ccccc3)N(C(=O)c3ccccc3)N2)C=C1 103919310 LXTDYQJMCNPODW-CGLJGAHCSA-N 372.424 3.702 30 3 FHEF CC=C(C)C(=O)O[C@@H]1CCC2=CC(=O)C([C@H](C)C(=O)OCC)=C[C@@]2(C)[C@@H]1C 2356439762 CAVSDSCMWYRGTA-AFCCGETMSA-N 374.477 3.935 30 1 FHEF CCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@H](O)CO 44117912 ZQDRNBBCEGUCAJ-SJLPKXTDSA-N 372.502 3.752 30 1 FHEF COc1ccc2nc3c(cc2c1)[C@@H](O)C[C@H]1CC(=O)C([Si](C)(C)C)=C31 198163606 GPLFVGIGKBFDJY-LRDDRELGSA-N 353.494 3.901 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C(F)F)nn([C@H](C)C(=O)O)c1C 587915460 VKLXZBVLXXUDTR-SNVBAGLBSA-N 368.767 3.837 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccn1 587889425 KCDJSTLEHHBINN-UHFFFAOYSA-N 353.636 3.752 30 1 FHEF C#CCOc1ccc(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)cc1 587564340 QDMAVLWUQJSIDL-UHFFFAOYSA-N 372.178 3.913 30 1 FHEF N#Cc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O 587573550 SQKBCMUHTGNHEQ-UTKZUKDTSA-N 359.337 3.672 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]ccc2c1 587888365 JSMSBJCFAMROPD-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc(C#N)cc3[nH]2)cs1 587014508 RTLWXSQQJCVJGX-UHFFFAOYSA-N 355.423 3.583 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(F)cc2c1OC(C)(C)C(=O)N2 587916611 OFTMRQQIAKGEKD-UHFFFAOYSA-N 359.784 3.997 30 1 FHEF CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](Cc3ccccc3)CC[C@]12C 13471872 COOLRMYJSVWWOE-HTXRUIJHSA-N 358.526 3.741 30 1 FHEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@H]2C[C@]3(CO2)[C@H]1CC[C@@]31CCC(=O)O1 1857538790 YTBZMPSWZHVPPO-FAJMYIPBSA-N 356.462 3.583 30 1 FHEF C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1CC[C@H]2[C@@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O 2356430357 JSFOHQVKKXRNJH-KLDJGDJCSA-N 360.494 3.667 30 1 FHEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)C(=O)CCC(C)=CCC[C@@]2(C)O[C@@H]2C1 2356448771 ODXYURWJQNZDAO-FRTACKCFSA-N 364.482 3.500 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)C/C(C)=C/C)/C(C)=C/CC[C@@]1(C)O[C@H]21 136766120 ASELCIPDGVTGCJ-QQMMAUDYSA-N 360.450 3.640 30 1 FHEF CCCCCC(=O)N[C@@H](N/C(=N/C#N)Nc1ccccc1C)C(C)(C)C 45506230 GHGVLTXNZDEUBL-SFHVURJKSA-N 357.502 3.902 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cnc1[N+](=O)[O-] 587902995 HIRZQMYAKPWKNW-UHFFFAOYSA-N 367.586 3.814 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(CO)c1N 587899377 CCMNZIXXXWDJNW-UHFFFAOYSA-N 366.642 3.585 30 1 FHEF C=C(C)n1c(=O)n(C(=O)CCCCC)c2cc(Br)cnc21 1857761754 SNXHBKGGSRGYNE-UHFFFAOYSA-N 352.232 3.672 30 1 FHEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)C(=O)CC=C(C)CCC[C@]2(C)O[C@H]2C1 2356410280 GOOZFLZWYKPDSF-LGYWMIHWSA-N 364.482 3.500 30 1 FHEF CC[C@H](C)[C@@H](C[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O 29550919 UWKBMLKSEHDNOL-DZJNRPSUSA-N 363.523 3.656 30 1 FHEF CC(C)(C#N)CN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1 36093147 KGIFNVHVKHFIJZ-UHFFFAOYSA-N 357.395 3.948 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2oc(=O)c(C(=O)O)cc2c1 587908956 MYVXXUSXFKPNGU-UHFFFAOYSA-N 354.745 3.553 30 1 FHEF C=CCN1CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12 587768226 LSROBNOMSYZEGI-GFCCVEGCSA-N 353.279 3.600 30 1 FHEF Cc1c(CN(C)C)c2ccccc2n1Cc1ccc(/C=C/C(=O)NO)cc1 1772635156 TXULANXUEGXDJS-OUKQBFOZSA-N 363.461 3.578 30 1 FHEF COCCOc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N 200826026 BLIISJFFNYHJSQ-UHFFFAOYSA-N 362.385 3.739 30 1 FHEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@@H](c1ccc3c(c1)OCO3)[C@H]2C 2356370138 XXVDQABGMKSWQI-BSOUQAEPSA-N 354.402 3.723 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)N(C)C)cc2)cc1 113410632 NBXFSFSZMJXJKY-KRWDZBQOSA-N 350.462 3.687 30 1 FHEF N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1ccc2[nH]ccc2c1 28819610 XNHXNJLWTFRLFQ-UHFFFAOYSA-N 355.401 3.775 30 1 FHEF CC=C(C)C(=O)O[C@@H]1[C@]2(C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2[C@]2(C)C=CC(=O)[C@@]12C 2356735127 XLKVEPHAVHLOFZ-GFXFCPDNSA-N 374.477 3.624 30 1 FHEF C=C(C(=O)O)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@@H](OC(=O)CCC=CC)[C@H]2C 2356735130 XTLWKIPRGWJGEX-CGFWXXMQSA-N 358.434 3.623 30 1 FHEF Cc1ccc(CC/N=C(\O)CN2CCN(Cc3ccccc3C)C2=O)cc1 34858153 RAZPTTAKRUMPBU-UHFFFAOYSA-N 365.477 3.740 30 1 FHEF CCOc1ccccc1CN/C(=N\O)c1ccc(C)nc1OC1CCC1 72102099 CVEIMOIVOXDLCQ-UHFFFAOYSA-N 355.438 3.646 30 1 FHEF C=CC(C)(C)c1cc(-c2coc3c(O)cc(O)cc3c2=O)c(O)cc1O 238781923 QAEKVSCYVOULAT-UHFFFAOYSA-N 354.358 3.746 30 1 FHEF O=C(O)[C@H](Cc1ccccc1)Oc1ccc(/C(=N/O)c2ccccc2)cc1 299860233 IWTLNJQKTZXKAR-SSRRSSPNSA-N 361.397 3.988 30 1 FHEF C=CCc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)ccc1OCC 963550133 KHFLXAZVQWCBBB-LAUBAEHRSA-N 367.445 3.516 30 1 FHEF O=C(O)c1cccc(Cn2c(C(=O)O)c(CCS)c3ccccc32)c1 3816715 XLXNCWBUUZLIGM-UHFFFAOYSA-N 355.415 3.558 30 1 FHEF CC1=C(O)[C@](C)(Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)SC1=O 101146108 KTBOOMBVZWRZQS-FQEVSTJZSA-N 353.443 3.859 30 1 FHEF COc1cc2c(cc1Cn1ccnc1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 28954504 XEPCYHKWASJTHM-UHFFFAOYSA-N 367.412 3.773 30 1 FHEF in-vitro COc1ccc(Cl)cc1C#Cc1ccc(OCC(C)(C)O)c(C=O)c1 587902094 JKFLCDXALLVNQR-UHFFFAOYSA-N 358.821 3.711 30 1 FHEF CC1=CC(=O)[C@@H](c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)C(=O)O1 587101894 RDLZXTHVQFKHLD-HXUWFJFHSA-N 369.376 3.868 30 1 FHEF CC(C)(C)OC(=O)N1CCC(c2[nH]c3c(C(=O)O)cccc3c2C#N)CC1 587639008 MNFDKYLYKWPTAE-UHFFFAOYSA-N 369.421 3.852 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(/C=C\C(=O)O)cc2c1OCCO2 587911107 IPHLGOYQFOPOBJ-UQCOIBPSSA-N 370.788 3.617 30 1 FHEF Cc1cc2nc[nH]c2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886608 NFMQSZMIBXGHOD-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF COC(=O)C[C@@H](C#N)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905707 FLYONTSIWAMXRL-KRWDZBQOSA-N 353.805 3.919 30 1 FHEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)CC(=O)/C1=C\N(C)C 587471019 XXISVNMJZPOASA-CNCHJIQNSA-N 371.477 3.883 30 1 FHEF O=Cc1csc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897663 OBJXJWMSPLKVAK-UHFFFAOYSA-N 352.242 3.578 30 1 FHEF C#CCN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1 1772638647 XDFOXZATXBTBSQ-UHFFFAOYSA-N 360.457 3.588 30 1 FHEF O=C(CCC[C@H](CCC(=O)Nc1ccccc1)Cc1ccccc1)NO 1772650952 QANFVEVZXYUNSY-GOSISDBHSA-N 354.450 3.940 30 1 FHEF CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100784190 FCHGRGOUMXZTFS-DVFOPUQSSA-N 362.510 3.892 30 1 FHEF endogenous,in-man COC1=CC(=O)/C(=C2/NNC(C(F)(F)F)=C2c2cc3ccccc3o2)C=C1 104012300 MOAYAHKSLXWWTA-SFQUDFHCSA-N 374.318 3.737 30 3 FHEF CCOc1cc2c(cc1O)C(=NOC)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 253992248 UEBKXOVVEDPLRF-QDUPYKEJSA-N 359.466 3.816 30 3 FHEF C[C@@H](c1nc2cc(C#N)cc(Br)c2[nH]1)n1cc(Cl)cn1 587078995 DKYJQBDXYSPLJL-ZETCQYMHSA-N 350.607 3.656 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cnc1OC 587903794 ZDCDAPAYAISPQI-UHFFFAOYSA-N 352.615 3.915 30 1 FHEF C#CCCCn1c(Sc2ccc(-n3cccc3)cc2)nc2c(N)ncnc21 13642749 CWGISTTUWFSZCN-UHFFFAOYSA-N 374.473 3.764 30 1 FHEF Cc1ccccc1Cc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12 100838238 UFCYUULATUNWPM-UHFFFAOYSA-N 359.381 3.930 30 1 FHEF CC(C)/N=C(/N)c1ccc2[nH]c(=O)c3sc4cc(C#N)ccc4c3c2c1 28471816 VSSNEZWAFZWJKI-UHFFFAOYSA-N 360.442 3.881 30 1 FHEF C=C(C(=O)OCC)[C@@H]1CC[C@](C)(O)C(=O)CCC=CCC[C@@]2(C)O[C@H]2C1 2356632489 DDYTYSVCDPIUID-GKBFQHABSA-N 364.482 3.500 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)CCC=C(C)C[C@@H](O)[C@@H]12 2356740653 ZDQJJRBIBRHMDH-XRXFAXGQSA-N 374.477 3.790 30 1 FHEF CCCCCC/C=C1/C[C@@](CO)(COC(=O)C2CCCCC2)OC1=O 44387363 LIDLGDIFNNAYEY-MJLBXUHQSA-N 352.471 3.685 30 1 FHEF C=CCc1c(C(=O)OC)ccc(C#Cc2cc(Cl)ccc2OC)c1O 587900166 LZNIELJRWXIXMZ-UHFFFAOYSA-N 356.805 3.969 30 1 FHEF C[C@H](C#N)c1cccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 587188826 VYKRNUZRLRQASA-CYBMUJFWSA-N 370.416 3.916 30 1 FHEF C=CCc1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)ccc1OCC 963550135 KHFLXAZVQWCBBB-UWJYYQICSA-N 367.445 3.516 30 1 FHEF N#Cc1ccc(/C=C/c2nc3ncccc3c(=O)n2-c2cccc(O)c2)cc1 1857554300 MLULRHKCPAICEX-ZHACJKMWSA-N 366.380 3.528 30 1 FHEF C=C(C)n1c(=O)n(C(=O)c2cccc(Cl)c2)c2cc([N+](=O)[O-])ccc21 1857642684 SSWZDTVXRWIMHT-UHFFFAOYSA-N 357.753 3.544 30 1 FHEF CCN1CC[C@@H](CN(Cc2ccccc2)Cc2cccc(C#N)c2)OC1=O 84615014 HZEMFTSPUVMKMS-NRFANRHFSA-N 363.461 3.791 30 1 FHEF CCOc1cc2c(cc1O)C(=NOC)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 253992246 UEBKXOVVEDPLRF-NULNZYTFSA-N 359.466 3.816 30 3 FHEF C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@@H]1c2ccc(OC)c(O)c2O[C@H]31 85772516 IJYFCLZEBZPQIZ-PTSWNOGYSA-N 352.386 3.890 30 1 FHEF biogenic COC(=O)c1cc2[nH]c(/C=C\C(=O)c3ccc(C)cc3)nc2cc1OC 587965701 OZDUBKYJUBWRKC-HJWRWDBZSA-N 350.374 3.563 30 1 FHEF C=CCc1cc([C@@H]2NCCc3c(C(=O)O)cccc32)cc(OC)c1OCC 963130222 IULRSSZBJITFIU-FQEVSTJZSA-N 367.445 3.756 30 1 FHEF C[C@@H](N=C1NN=C(c2ccc3nc(O)[nH]c3c2)CS1)c1ccc(F)cc1 1857652712 FOICOETZVSYVLS-SNVBAGLBSA-N 369.425 3.565 30 1 FHEF COc1c(C(=O)C=Cc2ccc3c(c2)OCO3)c(O)c(OC)c2occc12 2356689773 YCCDZUCJSBOWLP-UHFFFAOYSA-N 368.341 3.780 30 1 FHEF C=C(O)O[C@@H]1C[C@H](C)[C@]23C=CC(=O)[C@]2(C)[C@@H](OC(=O)C(C)C)C(C)(C)[C@H]13 2356784410 OMCNUAZNXLCETR-ZKTAMYAISA-N 362.466 3.796 30 1 FHEF C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)c(C=NN)cn2C 299844934 USMZNJZTLDKPDK-UHFFFAOYSA-N 365.433 3.558 30 1 FHEF N#Cc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3c(C(=O)O)cccc23)cc1 587637574 CVGHKSMSCCEMSW-UHFFFAOYSA-N 358.275 3.988 30 1 FHEF N#Cc1ccc2c(C(=O)c3cnc(Cl)nc3C(F)(F)F)coc2c1 587278030 KEUZGUNMJVRRIY-UHFFFAOYSA-N 351.671 3.998 30 1 FHEF CC1=C(C(=O)c2ccc(F)c(F)c2)[C@H](c2cccc(O)c2)NC(=S)N1C 58541392 LKDIPPCIJWMRIU-KRWDZBQOSA-N 374.412 3.688 30 1 FHEF CCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)c(OC)c1 113412186 OWECEWJITVGKIL-QGZVFWFLSA-N 365.473 3.951 30 1 FHEF C[n+]1cccc2cc(/C=C/C(=O)/C=C/c3ccc4c(ccc[n+]4C)c3)ccc21 64540028 DHCQUDBKVRCMIO-MKICQXMISA-N 366.464 3.938 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@H]2CC[C@H]3C[C@]21[C@@H]1O[C@@]31C 2356438391 DIGOIHGQCOCYOD-IDDPJBPKSA-N 362.510 3.699 30 1 FHEF C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(C)=O)[C@@H]3[C@H]([C@H](C(C)C)CC[C@]3(C)O)[C@@H]12 2356451101 STSOBJHCENXGIM-CGJBRMOZSA-N 364.526 3.705 30 1 FHEF C=C(CCCC(C)=O)[C@H]1C(=O)OCC(=CCC=C(C)C)[C@H]1CC(=O)OC 2356466105 TXCZHTFBJRVHRW-UYAOXDASSA-N 362.466 3.937 30 1 FHEF N#Cc1nc(NCc2ccc(Cl)cc2)c2c(n1)N(C1CCCC1)CN2 40951714 NCTQJVOHQHLULS-UHFFFAOYSA-N 354.845 3.746 30 1 FHEF C/C=C(/C)C(=O)OC[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H]3C(=O)C=C(C)[C@@H]2[C@H]31 238778475 DXXNRRAYPLARAY-GLAMXWMDSA-N 374.477 3.625 30 1 FHEF C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O 238757629 AOJAANAXZPWFDL-XXEBTHIASA-N 360.494 3.667 30 1 FHEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3C=C(C(C)(C)O)C(=O)C(O)=C32)C1(C)C 85967883 FSEFUWQUKRIMQB-AOMKIAJQSA-N 372.461 3.703 30 1 FHEF biogenic COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC(C)C)c(OC)c1 587903621 LBJMIJYEWGFABB-UHFFFAOYSA-N 357.837 3.895 30 1 FHEF O=C(Cc1ccccc1)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1 1772651799 LDVWDVFUYQJPJE-NJNXFGOHSA-N 370.412 3.622 30 1 FHEF C[C@H]1CCCC=CC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CC(=O)O1 1857628463 QEYDBBDMWLUESL-QMMMGPOBSA-N 359.205 3.802 30 1 FHEF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO)N(C)C 2356600189 CPFHFTZPRVGBSC-GLMUNCEMSA-N 357.538 3.833 30 1 FHEF C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@H]2CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O 2356672442 JMIQQXQWNZHMDB-CUJLYAAOSA-N 362.466 3.768 30 1 FHEF C=CC(C)(C)c1c(OC(=O)CC(C)(C)O)cc(-c2ccccc2)oc1=O 15120959 QTEJUHCWGMWCIB-UHFFFAOYSA-N 356.418 3.837 30 1 FHEF biogenic CCOc1ccc(Oc2cc(/C(=N/O)n3nc(C)cc3C)ccn2)cc1 72101347 UJFIZMXTNSMQBK-QOCHGBHMSA-N 352.394 3.770 30 1 FHEF N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)c2ccc3ccccc3c2)c1 49069572 LXVGOTPIIBWHTE-HXUWFJFHSA-N 358.397 3.527 30 1 FHEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@@]1(C)O[C@@H]1CO 238741719 NHJGQJUKSFZOKQ-ZPMRJRROSA-N 350.499 3.868 30 1 FHEF C=C[C@@](C)(O)[C@H](O)C[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C 238748797 MZBOLAWPGWZJPQ-QWLXMNPYSA-N 350.499 3.626 30 1 FHEF CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H]3O[C@]32C)[C@@](C=O)(CCc2ccoc2)[C@@H]1C 95910023 YLZPJQVMLYKGIB-CGFGQKBYSA-N 374.477 3.943 30 1 FHEF biogenic,in-vitro CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C(OC(C)C)=C1Cl 587463078 VVAVVAGRIDHTFH-GOSISDBHSA-N 350.798 3.507 30 1 FHEF Cc1ccccc1[C@]1(C=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604582 XDXSFSUNXXNHRM-KNQAVFIVSA-N 360.365 3.757 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)c(N)cc1N 587915232 TUNQQXNSVASUAG-UHFFFAOYSA-N 356.731 3.811 30 1 FHEF Nc1cc(F)cc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893251 OVSLKDOSCWAHLS-UHFFFAOYSA-N 369.198 3.564 30 1 FHEF N#Cc1cccnc1NCc1cccc(-c2nc3cccc(C(=O)O)c3[nH]2)c1 587229662 AOURYJGARJBUHO-UHFFFAOYSA-N 369.384 3.807 30 1 FHEF COc1ccc(OC)c(/C=C2\COC/C(=C\c3ccccc3F)C2=O)c1 1772600237 SYGCPGRSYNPDJD-CZCYGEDCSA-N 354.377 3.909 30 1 FHEF CC(=O)O[C@H]1CC(C)(C)[C@@H]2CC[C@@]34C=C(C(C)C)C(=O)C(O)=C3[C@@]2(CO4)C1 1772651186 WUFDWMLZJQUYMY-XTFZGKQASA-N 374.477 3.881 30 1 FHEF CCCCCCCCCCCCCC[C@@]1(C(=O)OC[C@H](O)CO)CO1 43242015 LXUOLJALFYTPFW-QUCCMNQESA-N 358.519 3.743 30 1 FHEF O=S(=O)(CC/C(O)=N/Cc1ccc(F)cc1)c1cccc2cccnc12 4880430 JHUKBOFCUJDOSW-UHFFFAOYSA-N 372.421 3.694 30 1 FHEF COc1cc(CCC(=O)C=C(O)CCc2ccc(O)c(OC)c2)ccc1O 2356440768 PNTMRHGYQCMNCZ-UHFFFAOYSA-N 372.417 3.691 30 1 FHEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@H]1c1ccccc1 40943572 MALCJOJOMLAPAW-LPHOPBHVSA-N 370.836 3.967 30 1 FHEF C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2[C@H](OC(C)=O)[C@H]1O 238758709 XRUZTSUOYFFTBZ-CSCXWBACSA-N 364.526 3.849 30 1 FHEF CC1=NC(=C/c2ccccc2)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])O1 98083239 LONKPFMIIVNKPC-MJWFKPOVSA-N 367.321 3.718 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C#N)c2O)N1 587736116 YYBHNLGJSGQNRP-ABKXIKBNSA-N 361.214 3.789 30 1 FHEF CC1=C(C(=O)OCc2ccccn2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1 1857653338 GRSAOHJWKOYDEW-NRFANRHFSA-N 374.440 3.793 30 1 FHEF C/C(NN1C(=O)c2ccccc2N[C@@H]1c1ccccc1)=C1/C=CC=CC1=O 104004434 UMEBFSZXVDPXAV-QGUORLBXSA-N 357.413 3.727 30 3 FHEF CSc1ccccc1Oc1ncccc1/C(=N/O)N1CCSCC1 72183518 ZDIILGPRXAZJDD-MNDPQUGUSA-N 361.492 3.780 30 1 FHEF CCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/N=C(N)N)s2)cc1 224686595 YORLBUBDEBCYSN-OEAKJJBVSA-N 353.495 3.658 30 1 FHEF COc1cncc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587089780 BWPWCDWVBZGNSH-UHFFFAOYSA-N 367.171 3.891 30 1 FHEF CC(C)(C)OC(=O)N1CCC[C@H](c2[nH]c3c(C(=O)O)cccc3c2C#N)C1 587639129 NSERMJZPXUEXDP-LBPRGKRZSA-N 369.421 3.852 30 1 FHEF Cc1cn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2n1 587891271 WCFRWLNTEBAOHS-UHFFFAOYSA-N 372.255 3.660 30 1 FHEF N#Cc1cc(F)ccc1-c1nc2c(C(=O)O)cc(Br)cc2[nH]1 587157882 OROWIVYLXBBOLN-UHFFFAOYSA-N 360.142 3.701 30 1 FHEF N#Cc1cc(Br)c2nc(-c3n[nH]c4c(F)cccc34)[nH]c2c1 587176239 ITGWAHZCUYQXMH-UHFFFAOYSA-N 356.158 3.879 30 1 FHEF C[C@H]1Oc2ccccc2/C(=N/OCc2ccccc2F)[C@@H]1n1ccnc1 66112727 JAHGWEGDZLQRHQ-UOPBXGRVSA-N 351.381 3.965 30 1 FHEF CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)OC[C@H](O)CO 238755527 BABFYBAGZXSUDH-ZHRNYRRNSA-N 368.514 3.875 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C#N)CCNCC2)cc1 587906247 WEFCRYWBUVESTD-UHFFFAOYSA-N 350.849 3.893 30 1 FHEF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(C#N)nc(Cl)cc2[nH]1 587147259 IRWCTOVWHBWKLA-UHFFFAOYSA-N 370.750 3.829 30 1 FHEF Cc1ccc2n[nH]cc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888334 GLQLCIIBFZKJJC-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF C=C(CN(C)C)c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1 587190000 FQSGBRFSJDOAGW-UHFFFAOYSA-N 351.406 3.717 30 1 FHEF CCCCN(C(=O)Nc1cccc(N(C)C)c1)c1ccc(C(=O)NO)cc1 1857749216 QFJUEJZAEGOVJI-UHFFFAOYSA-N 370.453 3.710 30 1 FHEF COc1ccc(/C(O)=C/C(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1 102928802 BWQXESFKJWEPLR-WQRHYEAKSA-N 367.380 3.564 30 1 FHEF C[C@@H]1CC[C@@]2(C1)N=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1 64631664 HULJMBBIVDHUSK-ODXCJYRJSA-N 350.422 3.765 30 1 FHEF C=C(C)[C@@H]1CCC2=C[C@@H](C[C@@]3(C)O[C@@H]3c3cc(C(=O)OC)c(o3)C1)OC2=O 257157212 PPHCYWKQJLNLQQ-ZGPJBPCFSA-N 372.417 3.667 30 1 FHEF N#Cc1cc2nc(CSc3nnc(S)s3)[nH]c2cc1C(F)(F)F 587024487 BHQOODVRUDQXSZ-UHFFFAOYSA-N 373.410 3.886 30 1 FHEF C#CCOc1ccc([C@H]2c3cc(OC)ccc3CCN2CCCOC)cc1 961320260 JFTVWTXJOLYQKW-QHCPKHFHSA-N 365.473 3.691 30 1 FHEF CCN1C(=O)c2ccccc2N/C1=C\C=C1/C=C(Br)C=CC1=O 13124171 OJABKMXTIQIIQS-LQXKLPGWSA-N 371.234 3.760 30 3 FHEF CO/C(O)=C1\C(C)=NC(C)=C(C(C)=O)[C@H]1c1cccc(-n2ccnc2)c1 13833142 FRVBKZVCEMKYGW-LFVOPCPISA-N 351.406 3.709 30 1 FHEF CCC1=C(C)C(=O)[C@@]2(Cc3c(O)c(CC=C(C)C)c(O)c(C(C)=O)c3O2)O1 1857616114 AAKYJTUXPCGQDI-NRFANRHFSA-N 372.417 3.724 30 1 FHEF CCC=CC[C@@H](O)[C@@H](O)C=CC=CC=CC=CC(=O)CC=CCCC(=O)O 2356340008 FFBDGMOHDOFVHM-RTWAWAEBSA-N 374.477 3.670 30 1 FHEF CN1C(=O)/C(=C(/S)N(C)c2ccccc2)C(=O)c2ccc(Cl)cc21 100830140 LUOZDAOYCBCFOG-OBGWFSINSA-N 358.850 3.777 30 1 FHEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C(F)(F)F)c1 2356298478 FSIMFKLEKGKCLR-DVOMOZLQSA-N 353.388 3.723 30 1 FHEF O=C1NC(=O)[C@@](CC#Cc2ccc(Cl)cc2)(Sc2ccccn2)S1 26027788 XFPZFILCXZOTJA-KRWDZBQOSA-N 374.874 3.948 30 1 FHEF CCCCCCCCc1ccc(CC[C@H](N)C[C@@H](O)P(=O)(O)O)cc1 36178099 PGLFYYYVMFEVNN-OALUTQOASA-N 371.458 3.736 30 1 FHEF COC(=O)[C@@]1(C#N)CC=C(C(=O)OC(c2ccccc2)c2ccccc2)C1 230512166 MSFBMQFBYHZPDL-QFIPXVFZSA-N 361.397 3.722 30 3 FHEF C/C=C/c1ccccc1[C@H]1[C@@H](CO)N(C(=O)Nc2cccc(F)c2)[C@H]1C#N 95871738 XGRXWURUPQJQID-NGWBQMLKSA-N 365.408 3.743 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=O)C(Cl)=C2)N1 587705279 MGGNJWYNZPDBOT-ANRSDYALSA-N 356.622 3.579 30 1 FHEF CCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356675482 XPJSYVSOPZVTNB-AIOPYVAHSA-N 360.494 3.811 30 1 FHEF COC(=O)/C=C1\CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 263591429 MVLYYRYIEZOWIZ-JFPHKVSJSA-N 356.462 3.797 30 3 FHEF COC(=O)c1cc(Br)c2[nH]c(-c3ccc(C)c(C#N)c3)nc2c1 587188723 VDMAJUDCLNFYER-UHFFFAOYSA-N 370.206 3.959 30 1 FHEF Cc1cc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)no1 587793833 LNKMBDXHRUGBOW-JDNHERCYSA-N 364.218 3.576 30 1 FHEF C=CCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OC)c1O 587442726 LBHAKMDCNJEVFD-QVKFZJNVSA-N 352.386 3.627 30 1 FHEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)[C@@H](C)CC)CC1 2356684189 MPMPLEDZOKHDDC-HPNQWNLUSA-N 364.482 3.969 30 1 FHEF CC=CC[C@@H](C)C[C@@H](C)C(O)=C1C(=O)NC(=Cc2ccc(O)cc2)C1=O 2356720057 OXQLEPRTPVNYJU-ZIAGYGMSSA-N 355.434 3.873 30 1 FHEF CC(C)CCN(C)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 144442374 RGFHQOBYPUOLEW-BQYQJAHWSA-N 372.513 3.628 30 1 FHEF N#Cc1cccc(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2Cl)c1 149838715 ZKAZLEUHOVSETO-KRWDZBQOSA-N 356.813 3.517 30 1 FHEF COc1cc2c3c(c1)O[C@](CC#N)(c1cc4cccnc4s1)[C@@H](C2)C3=O 587454323 WFSVIABHOKSHNN-XOBRGWDASA-N 362.410 3.861 30 1 FHEF CCOc1c(C#Cc2cc(Cl)ccc2OC)cc(C(=O)OC)cc1OC 587899637 GZYWIQUZAQCWKC-UHFFFAOYSA-N 374.820 3.942 30 1 FHEF N=C(N)c1ccc(/C=C2\CCCC/C(=C/c3ccc(C(N)=O)cc3)C2=O)cc1 1545719 BWVHRWKRSPMRHO-JXTQQTEDSA-N 373.456 3.680 30 1 FHEF O=C1c2ccccc2O[C@H](c2ccccc2F)[C@@]1(Br)[N+](=O)[O-] 2382221172 LIYMICGNPQUFBS-CABCVRRESA-N 366.142 3.510 30 1 FHEF CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C)=CC1=O 587824798 YSLXZYOSHMVDMF-DIFFPNOSSA-N 350.231 3.793 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C(C)=O)c(=N)c2c1 587908605 CNNDXIZIBXQIQD-UHFFFAOYSA-N 350.805 3.912 30 1 FHEF CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\S)Nc2ccccc2)[C@@H]1O 603597 LVJQVXODKDYKSE-SJORKVTESA-N 353.447 3.529 30 1 FHEF COc1ccc(/C=C2\CC[C@](C)(CN(C)C)C2=O)cc1Br 17198815 UCAIAISOYCQYAL-JZUUQJBKSA-N 352.272 3.772 30 1 FHEF O=C(CCN1CCc2ccccc2[C@@H]1c1ccc(C(F)(F)F)cc1)NO 1857760336 HVLIOORSMFURQZ-SFHVURJKSA-N 364.367 3.548 30 1 FHEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC(=CCO)CO 2356625087 ZNVMCCVYWCQYIP-JYAXBFRTSA-N 350.499 3.630 30 1 FHEF COC(=O)CSC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(C)cc2)[C@@H]1C#N 36023218 JGHOIHFMOXOEGT-KBXCAEBGSA-N 368.458 3.544 30 1 FHEF CCCCCCCC[C@H]1[C@@H]2C=C[C@]3(O)C(C(=O)O)=C[C@@H](O)[C@H]4C[C@H]1[C@H]2[C@@H]43 238762306 QDCDHKOPSMMVOJ-FEJDPAOMSA-N 360.494 3.538 30 1 FHEF CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N 587880835 DVKJWLKOPLAMGL-UHFFFAOYSA-N 361.272 3.848 30 1 FHEF CCOC(=O)N1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21 101412730 WGARNOBOUDJRME-FMIVXFBMSA-N 356.765 3.504 30 1 FHEF C[C@]12C=CC(=NOCC(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O 2356485738 RLZYCYTZQGHRMD-HTCYUXSBSA-N 373.493 3.933 30 1 FHEF O=C1/C(=C/c2c[nH]c3ccc(Br)cc23)Oc2cc(O)cc(O)c21 49070093 JXORKGIIJMDFEJ-CQPUUCJISA-N 372.174 3.958 30 1 FHEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 263638326 TZUGIFAYWNNSAO-QALMDFCDSA-N 366.461 3.593 30 1 FHEF Cc1cc(C)c(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c(C)c1 299870034 VTAYLFDKJOBVDU-UHFFFAOYSA-N 352.467 3.740 30 1 FHEF N#CCC[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588311 SNOLIHLZSOOZKN-DENIHFKCSA-N 372.380 3.948 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(N2C[C@H](C#N)CC2=O)cc1 587907454 MKVYVEMVLGRBKR-HNNXBMFYSA-N 350.805 3.625 30 1 FHEF C=CCc1cccc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c12 586927026 SNDPLGBMSBREFA-UHFFFAOYSA-N 368.458 3.510 30 1 FHEF C=CCn1c(-c2ccccc2Cl)nn([C@@H]2CC[C@@H]3OC[C@@H]2O3)c1=S 100123027 NSQTYYBKUNIREJ-QLFBSQMISA-N 363.870 3.997 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(S)C[C@@H](O)C[C@H](S)[C@]34C)[C@H]1CC[C@H]2O 2356319172 KIBKUPGGOWPDIJ-JABMBLGXSA-N 356.597 3.712 30 1 FHEF C=CCSc1nc(C)c(C(=O)OCC)c(-c2cccc([N+](=O)[O-])c2)n1 29318752 GTZHXDXAUFVAEF-UHFFFAOYSA-N 359.407 3.815 30 1 FHEF CC(C)=CCCC(C)=CCCC(C)=CC[C@]1(O)C(=O)C=C(C)[C@@H](O)[C@@H]1O 2356693764 OAJBJWHLTFTYAG-FSSWDIPSSA-N 362.510 3.778 30 1 FHEF CSc1ccc(Oc2ccc(/C(=N/O)NC[C@@H]3CCCO3)cn2)cc1 72181050 KCUIVBPEYDTAIM-HNNXBMFYSA-N 359.451 3.500 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CC[C@H]2O 587888639 POEJQOGSGMMFOD-LJQANCHMSA-N 374.267 3.683 30 1 FHEF N#Cc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893583 YJRYSIZAUHPLDZ-UHFFFAOYSA-N 361.203 3.715 30 1 FHEF N#Cc1ccc(O)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587569167 FOKOLFXMFBMLCY-WIYYLYMNSA-N 359.337 3.672 30 1 FHEF COc1cc2c3c(c1)O[C@@](CC#N)(c1c[nH]c4cc(F)ccc14)[C@@H](C2)C3=O 587430226 ZKYLGLVVGCDETJ-YCRPNKLZSA-N 362.360 3.872 30 1 FHEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)/C(=C/N(C)C)C(=O)c1ccccc12 962949545 PMMQSBQPSOMEMC-WBIJGVGXSA-N 371.484 3.978 30 1 FHEF COc1cccc2c1C(=O)C(=O)C=C2c1ccc(O)c2c(OC)cccc12 1857633037 QCBKPMIAKLLHHX-UHFFFAOYSA-N 360.365 3.760 30 1 FHEF CC=C(C)C(=O)OC[C@@]1(c2cc(OC)c(C)cc2OC(=O)C(C)=CC)CO1 2356374876 IVFOHELPDWAVAV-NRFANRHFSA-N 374.433 3.610 30 1 FHEF CCCc1cc(-c2cc(C(F)(F)F)ccc2C(=O)N(C)C)nc(C#N)n1 64527868 NBTNJNJHNNXWPG-UHFFFAOYSA-N 362.355 3.688 30 1 FHEF CCn1c(Cc2ccccc2)nnc1Sc1ccc([N+](=O)[O-])c(C#N)c1 45168496 AMQVNGFYLWYZHL-UHFFFAOYSA-N 365.418 3.820 30 1 FHEF C=CCOc1cccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1 49071267 SSDXCDZFZXIMNQ-MDZDMXLPSA-N 369.417 3.929 30 1 FHEF C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@]4(CCC(=O)O4)[C@@]34CO[C@H](C4)[C@]12F 299810324 SAKSIVSPCSOXMD-ZXFYVQDTSA-N 374.452 3.675 30 1 FHEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 19867168 RNQZRJGCTGSZGV-ONZPZFSWSA-N 370.449 3.716 30 1 FHEF CNC(=O)N1C[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@@H]1C 2356395020 KNUQMCFQGBKYPW-ZZXCSRICSA-N 368.521 3.934 30 1 FHEF O=C1C=C(NCC(c2ccccc2)c2ccccc2)C(=O)c2ncccc21 102949979 VTOARLHNQXXNDB-UHFFFAOYSA-N 354.409 3.766 30 1 FHEF C=C(CC(=O)[C@H](C)CCC[C@]1(C)OCC(=CCO)CC[C@H]1O)C(C)C 2356441832 GFGVUFXKCXIGEE-HBGVWJBISA-N 352.515 3.813 30 1 FHEF C#CCN1C(=O)[C@]2(O[C@H](C)CC3=CCC[C@H]32)c2c(Br)cccc21 38142344 SEYCMLJRBHWYAJ-BBEGDGIKSA-N 372.262 3.769 30 3 FHEF C[C@]12C=CC(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2C=C[C@]2(C)[C@@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 253633896 KOFNPSQJLODDNK-WGKGHFJOSA-N 362.469 3.858 30 1 FHEF CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CN(C)C)cc3)ccc21 299863766 PZYJGUKZVZTSBH-UHFFFAOYSA-N 362.433 3.825 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(C(=O)O)n[nH]2)s1 587920443 FKKOBUMQUMAQMF-UHFFFAOYSA-N 358.806 3.898 30 1 FHEF CCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccc(O)cc1 104116128 AEDKOUBRMLKBIG-GROYHEBESA-N 371.441 3.831 30 1 FHEF O=C1C=C(O)C(=O)C(c2c[nH]c3c(OCc4ccccc4)cccc23)=C1O 36160196 QSNGRLIXHGUKJX-UHFFFAOYSA-N 361.353 3.610 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(Oc3ccccc3)nn2)cc1 142908820 JCPRCBARYCHINF-QGZVFWFLSA-N 371.440 3.736 30 1 FHEF CC(=O)OC/C=C(/C)C(=O)O[C@@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 238736968 MOFNRDJYPKCEHH-MQJVFOOVSA-N 360.406 3.655 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C/C(=O)O)c([N+](=O)[O-])c1 587902541 YFARYSLKTZFBTM-RMKNXTFCSA-N 357.749 3.754 30 1 FHEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#N)cc1[N+](=O)[O-])CC2=O 587473082 PRQKXEGNQIYIKQ-GOSISDBHSA-N 352.346 3.831 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C2CCOCC2)N1 587733894 PVHSKCKECMREJY-DIFFPNOSSA-N 367.262 3.658 30 1 FHEF N#CC[C@@]1(c2ccccc2C(F)(F)F)NCCc2c(C(=O)O)cccc21 963129991 HUCBCUOGGUOGTD-GOSISDBHSA-N 360.335 3.707 30 1 FHEF N#Cc1ccc(OCc2ccsc2)cc1O[C@H](C(=O)O)c1ccco1 13558027 JUOTWKICBKOZSZ-KRWDZBQOSA-N 355.371 3.996 30 1 FHEF O/N=C1/CCc2cc(Nc3c(-c4cccnc4)nc4cnccn34)ccc21 102821927 KJJFOPOTOWMDHN-UQQQWYQISA-N 356.389 3.659 30 1 FHEF CCCCCCCCCCC/C=C1/C(=O)O[C@@H](CO)[C@@]12CCC(=O)O2 43598131 ZSIMWRUOFFHXMF-YTWOYLGCSA-N 352.471 3.827 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(CO)c1 587882538 FILZUEWIZXMWSD-UHFFFAOYSA-N 362.256 3.505 30 1 FHEF O=C(C[C@@H](CC1CCCC1)c1nc(Cc2coc3ccccc23)no1)NO 584904682 CCFPWVUEYLWVCR-CQSZACIVSA-N 369.421 3.966 30 1 FHEF in-vitro C[C@]12CC[C@H](O)C[C@@H]1CC[C@@]13O[C@@]14CC[C@@H](C1=CC(=O)OC1)[C@@]4(C)CC[C@H]23 2356338117 NPQJYTKOLRTWRO-FLOAKJHFSA-N 372.505 3.765 30 1 FHEF CCNC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCC)cc2)cc1 113413898 NCDKFXBUEKGRBE-KRWDZBQOSA-N 350.462 3.735 30 1 FHEF COc1ccc(-c2csc(/N=C(/N)NCc3ccccc3)n2)cc1OC 27632848 CAKCMGBPMFPKRH-UHFFFAOYSA-N 368.462 3.563 30 1 FHEF NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc2ccccc2c1 29039637 SGZMLVYODZBNHQ-UHFFFAOYSA-N 368.440 3.775 30 1 FHEF CCOc1ccccc1-c1nc(CN(CCC#N)C[C@H]2CCCO2)co1 72185701 IQWHNUFIOAIUCW-QGZVFWFLSA-N 355.438 3.635 30 1 FHEF Cc1cc(N/C(=N\O)c2ccc(C)nc2OCc2ccccc2C)on1 72182568 JUXRFICRLUZKDM-UHFFFAOYSA-N 352.394 3.822 30 1 FHEF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1 586915790 IDBYHICAOVNTDV-HRAATJIYSA-N 356.385 3.523 30 1 FHEF Cc1nccc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893415 RZQBMHDTQJXPAQ-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc([C@H]2N[C@H](C(=O)O)CS2)c1 587920161 BRQHHBUAPCKUBB-WMZOPIPTSA-N 373.861 3.537 30 1 FHEF C=CCc1cccc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc12 587127321 QKSFBLFCMVAHRX-UHFFFAOYSA-N 367.352 3.647 30 1 FHEF N#Cc1ccc2c(c1)CCC[C@@]21c2c(Cl)ccc3c2CCN1[C@@H]3C(=O)O 962565488 AFOOWWTVJWBMKL-FPOVZHCZSA-N 364.832 3.789 30 1 FHEF N#Cc1ccc(N2C(=O)[C@@H]3Cc4ccccc4N3C2=S)cc1C(F)(F)F 1772622682 RGTXJYDVLMMJOS-HNNXBMFYSA-N 373.359 3.640 30 1 FHEF C=CCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@H]3OCC2)OCO4 169307297 IENNINHKCPDZSO-QGZVFWFLSA-N 352.386 3.826 30 1 FHEF CCS(=O)(=O)Nc1cncc(-c2c(C#N)c3ccc(Cl)cc3n2C)c1 116648403 LTSIQEIUTMLEGP-UHFFFAOYSA-N 374.853 3.527 30 1 FHEF CCCNC(=O)c1ccc(/C=C/C(=O)c2cc(OC)ccc2OC)cc1 45339107 ORNCEXRCQDQEMH-YRNVUSSQSA-N 353.418 3.740 30 1 FHEF C/C1=C\CC[C@H](C)[C@@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O 299868904 SQFBFKKGAWCQAU-XHHWIUDKSA-N 352.814 3.784 30 1 FHEF COc1ccc(C(=O)/C=C/c2c(Cl)nc3sc(C)nn23)cc1OC 473113244 ICVXAEKWGMSXOD-AATRIKPKSA-N 363.826 3.666 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1 587909091 QCSPGOCIWPENIT-UHFFFAOYSA-N 367.788 3.597 30 1 FHEF N[C@H]1C[C@H]1c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878917 COMZEAJACPLWLZ-HKUYNNGSSA-N 373.283 3.518 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(NC(=O)OC(C)(C)C)nc1 587908226 NZUINYPUZAJTFE-UHFFFAOYSA-N 359.813 3.885 30 1 FHEF CCN(CC)CCC[C@@H](C)Nc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 3649630 KWWNLNRYSXGIME-MRXNPFEDSA-N 367.497 3.539 30 1 FHEF CCCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@H](O)CO)C1=O 101477656 JZJZPSOEHAPCNC-AEFFLSMTSA-N 372.502 3.752 30 1 FHEF CCCCCC(=O)N[C@H](N/C(=N/C#N)Nc1ccccc1C)C(C)(C)C 45506227 GHGVLTXNZDEUBL-GOSISDBHSA-N 357.502 3.902 30 1 FHEF CC[C@@H](C)[C@H](C[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O 34803185 UWKBMLKSEHDNOL-NRSFXHEJSA-N 363.523 3.656 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(C(=O)N2CCCCC2)c1 587904359 JJFBORXIUXYODQ-UHFFFAOYSA-N 368.864 3.957 30 1 FHEF CCOC(=O)c1nn(-c2cc(Cl)ccc2Cl)c(OCC)c1C#N 587874893 JKJFPALEBGEKOB-UHFFFAOYSA-N 354.193 3.626 30 1 FHEF CO/N=C(\C)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1 26939439 DDFRDFIDPYAMQZ-JJIBRWJFSA-N 368.481 3.841 30 1 FHEF CC(=O)/C=C/c1c(Oc2cc(C(F)(F)F)ccc2Cl)nc[nH]c1=O 72177734 KNFQKRQPKVNTLJ-DUXPYHPUSA-N 358.703 3.837 30 1 FHEF C=CC(C)(C)c1cc([C@H]2COc3cc(O)ccc3C2)c(OC)c(O)c1O 14825552 MJNMCRGAYOIQTB-CYBMUJFWSA-N 356.418 3.994 30 1 FHEF biogenic N#Cc1cncc(C2=NCC(c3ccc(F)cc3)(c3ccc(F)cc3)N2)c1 40423429 LXGUHKBTIMZPFB-UHFFFAOYSA-N 360.367 3.525 30 1 FHEF CCCCCCCC(=O)C1=C2C=C3C=C(C)OC=C3[C@@H](O)[C@@]2(C)OC1=O 85644381 LWWKRRPNDFSENZ-CTNGQTDRSA-N 358.434 3.647 30 1 FHEF biogenic Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc21 587889121 WAPPOXZXCCBJES-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF Cc1[nH]nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885833 UEZAVAJJWSLYDG-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF Cc1ccc(F)c(O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892220 NLXAGSOQHKLNAY-UHFFFAOYSA-N 366.219 3.857 30 1 FHEF C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCC#N)c2ccccc21 38142840 JKNUWUYMAVEBMO-UHFFFAOYSA-N 357.417 3.605 30 1 FHEF CCOC1=CC2=C3c4ccc(OCC)cc4OC[C@@]3(OCC)CC2=CC1=O 45389782 YKHOEFRTHSYUDY-QFIPXVFZSA-N 368.429 3.840 30 1 FHEF Cc1nc2c([nH]1)C(=O)C(Cl)=C(Nc1ccc(OC(F)(F)F)cc1)C2=O 40392785 YZVAUNMIYHIARF-UHFFFAOYSA-N 371.702 3.558 30 1 FHEF C=CCc1ccc(O[C@@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c(OC)c1 40872692 UWQAGEKVHIFTRM-LHSJRXKWSA-N 358.434 3.942 30 1 FHEF biogenic C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C2CCOCC2)N1 587732063 KKWDAQDWOWKOLJ-DIFFPNOSSA-N 367.262 3.658 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(Br)n1 587910460 BWYNIQLMFUEUOP-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF CC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21 205098073 QAEXFTUIMFUWCK-UHFFFAOYSA-N 359.414 3.804 30 1 FHEF C/C(=N/NC(=N)N)c1cc(Cl)ccc1OCc1ccc(Cl)cc1 28888849 PBBMNRLZQDKFFX-FBHDLOMBSA-N 351.237 3.779 30 1 FHEF COc1cccc(C[C@@H]2CCC[C@H]3[C@@H](C=O)NN(c4ccc(F)cc4)[C@H]23)c1 36177715 YDFYVNXCXLADDA-FBEWHJACSA-N 368.452 3.754 30 1 FHEF CCCCCCCCC(=O)O[C@@H](CO)[C@H]1C/C(=C\CC(C)C)C(=O)O1 38156376 YYMSDXPLLQKGIC-QYWGPIJCSA-N 354.487 3.929 30 1 FHEF CCN(CC)c1cccc(Oc2ncccc2/C(=N/O)N2CCCC2)c1 72183876 FWODLJRJLINNJJ-QOCHGBHMSA-N 354.454 3.952 30 1 FHEF C=C1CC[C@@H]2[C@H](C)[C@H](OC(C)=O)[C@H](O)C[C@@]2(C)[C@@H]1CC(=O)c1ccoc1 199870746 MVRMFJSYFFKXJF-ZEHMMNKISA-N 360.450 3.774 30 1 FHEF C#CCOc1c(Cl)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587375330 LCXWLTDTBVDCSB-KRWDZBQOSA-N 371.820 3.958 30 1 FHEF CN(C)C(=O)c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586901098 IZPVSFBDSPUGLZ-UHFFFAOYSA-N 355.397 3.925 30 1 FHEF N#CC[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586823 JWWBXQBFPNPTTH-WIYYLYMNSA-N 358.353 3.558 30 1 FHEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(OC)c3)OCOC2=CC1=O 1772610044 BHTLRQBVGVBCSE-WDUKFBBWSA-N 358.434 3.675 30 1 FHEF N#Cc1c(Cl)cccc1OC[C@H](O)CN1CCC[C@@H]1Cc1ccccc1 6717361 HSTMYWDURDPUMY-QZTJIDSGSA-N 370.880 3.658 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@H](O)C(C)=CC(=O)O 2356434570 WOWQUELSNFDJRP-OPOMMLRYSA-N 350.455 3.632 30 1 FHEF Cc1cccc2oc(=O)c3c(c12)OC(C)(C)[C@]3(C)CC(=O)[C@H]1OC1(C)C 2356490888 YSIRSWUYXWUCIM-DYESRHJHSA-N 356.418 3.667 30 1 FHEF C=C1CC[C@H](C(C)C)C=CC[C@](C)(O)CC(=O)C[C@](C)(O)CC[C@@H]1O 2356557182 DQKQSISVMQRRMJ-BVOGOJNSSA-N 352.515 3.547 30 1 FHEF CN1CCC[C@@H]1CCN/C(=N\O)c1cccnc1Oc1ccc(Cl)cc1 72186415 ZBWZGBPWJHYDAF-OAHLLOKOSA-N 374.872 3.737 30 1 FHEF CCN(Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12)CC(C)C 143585454 UVPCSFUWWMMIFU-CMDGGOBGSA-N 372.513 3.628 30 1 FHEF N#Cc1cc2nc(CCOc3ccc(C=O)cc3)[nH]c2cc1C(F)(F)F 587566304 FUQFMBZNEZKMIL-UHFFFAOYSA-N 359.307 3.887 30 1 FHEF CCCc1c(O)ccc2c1O[C@@]1(C=C(OC)C(=O)c3ccccc31)CC2=O 587480121 NJKXLNPKPGXMDU-JOCHJYFZSA-N 364.397 3.932 30 1 FHEF C/C(=N\NC(=S)NCCc1c[nH]c2ccc(Cl)cc12)c1ccccn1 1857601565 NQMDQMJDWRDELM-FSJBWODESA-N 371.897 3.647 30 1 FHEF COc1ccc(CCC2=CC(=O)C[C@@H](c3ccc(OC)c(O)c3)O2)cc1O 59587086 VYPLLAMALBMUPW-NRFANRHFSA-N 370.401 3.662 30 1 FHEF biogenic,in-vitro C=CCN1C(=S)N[C@@H]2c3cc(Br)ccc3O[C@]1(C)[C@@H]2C 104767120 XLYHITJOWOETTH-ZDBHGNHJSA-N 353.285 3.611 30 1 FHEF CC(C)(C)OC(=O)N[C@@H](CCCCCCS)C(=O)NC1CCCC1 64559139 NZIPOHHYINGNGY-HNNXBMFYSA-N 358.548 3.819 30 1 FHEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=C(/C=C/CCCCC)C(=O)[C@@]21C 43070395 AVCNEFBOUVGBEM-RMGCLTNZSA-N 358.478 3.897 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253633467 GGGHOARHZNQZFF-KMPKMGHASA-N 372.553 3.816 30 1 FHEF CC(C)NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575122 DTOJIABRHAQTMC-RXMQYKEDSA-N 371.146 3.546 30 1 FHEF biogenic COc1ccc(Cl)cc1C#Cc1cc(N)c(O)c(Br)c1 587899632 GYBPDVYRBYDFII-UHFFFAOYSA-N 352.615 3.799 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cc(C(=O)O)cn2)cc1 587906904 YPIUQHYMRNYCMP-UHFFFAOYSA-N 352.777 3.632 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc([C@H]2N[C@@H](C(=O)O)CS2)c1 587920158 BRQHHBUAPCKUBB-AEFFLSMTSA-N 373.861 3.537 30 1 FHEF CC=CC=CC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](C=C(C)C(=O)OC)C2(C)C)CC1=O 2356328745 FMTMVRQXQWCAJD-BHIYHBOVSA-N 372.461 3.711 30 1 FHEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@](C)(COC(C)=O)[C@H]1CC3=O 2356329784 LUHBOTKDTDNYKX-GEUAHIMTSA-N 358.478 3.877 30 1 FHEF O=S(=O)(Nc1ccc2c(c1)/C(=N\O)c1ccccc1-2)c1ccccc1F 63540139 SJHNCEZKOYCERN-VZCXRCSSSA-N 368.389 3.834 30 1 FHEF CO/N=C(\c1ccon1)c1ccccc1COc1ccccc1[N+](=O)[O-] 98083810 GASWDFFKACJMRN-ZZEZOPTASA-N 353.334 3.561 30 1 FHEF O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(/C(=N/O)c2ccccc2)cc1 299860236 IWTLNJQKTZXKAR-VLMSHNLISA-N 361.397 3.988 30 1 FHEF Cc1ccc(C(=O)/C=C/c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1 587965845 PUJZKOMKXJWAKC-VOTSOKGWSA-N 352.306 3.584 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(S(N)(=O)=O)c2ccccc12 587918178 FMNLPUYSBWIPIT-UHFFFAOYSA-N 371.845 3.549 30 1 FHEF O=C[C@H](c1ccccn1)[C@H]1NC2(CC2)Cc2ccc(Br)cc21 961613888 IAKRHDNCMUEAKW-WBVHZDCISA-N 357.251 3.546 30 1 FHEF O=C(NO)[C@@H](c1ccc(-c2cnc(C3CC3)nc2)cc1)c1ccccc1F 1857587021 PNPXZSIZLIBULX-IBGZPJMESA-N 363.392 3.797 30 1 FHEF CN1CC2=C(C(=O)c3ccccc3C2=O)[C@@]12C(=O)c1cccc3cccc2c13 73310817 KCSNEXZINMQTIE-DEOSSOPVSA-N 365.388 3.553 30 1 FHEF Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 96928417 NHHJLPQZUMSEBT-MTJSOVHGSA-N 372.421 3.803 30 1 FHEF C=C1[C@@H]2CC(=O)c3c(O)c(C(C)(C)O)c(O)c(OC)c3[C@]2(C)CC[C@H]1C 238775924 NHLQPIOUCQBSFL-SXUOVDMSSA-N 360.450 3.780 30 1 FHEF N#Cc1c(N2CCC(c3cccc(F)c3)CC2)ccn(CC2CC2)c1=O 299828474 RGERBXAYENEFSE-UHFFFAOYSA-N 351.425 3.653 30 1 FHEF Cc1ccc(Oc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(Cl)c1 299828656 SIDFGQNFLUQTDH-UHFFFAOYSA-N 352.785 3.823 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2oncc2c1 587886651 OINVTXACHHSTGS-UHFFFAOYSA-N 359.212 3.845 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(Br)c(N)nc1Cl 587910535 GTJAKWSDOOHESC-UHFFFAOYSA-N 373.037 3.537 30 1 FHEF CC1(C)[C@H]2CC[C@@H]3CC=C[C@H]4C(=O)C(CCC[C@H]5CCNC(=N)N5)=C(C2)[C@@]341 2356360004 XBPMQMRRGAUBNS-ZGRZJDBSSA-N 367.537 3.941 30 1 FHEF N#CN/C(=N\CCCCCCCOc1ccccc1)Nc1cccnc1 26835176 XUBDRYPFUCYWOH-UHFFFAOYSA-N 351.454 3.950 30 1 FHEF CCCCCCCCCCCCC/C=C/C[C@H]1OC(=O)[C@](N)(CO)[C@H]1O 38154253 CAJHAXBDCHQHDI-QRPXNZHTSA-N 369.546 3.610 30 1 FHEF C=CCc1cc(OC)c(O)c([C@@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c1 13383569 NZQHXYMRHKCZAP-ZUOKHONESA-N 358.434 3.984 30 1 FHEF biogenic COc1ccc(/C=C/C(=O)c2cccnc2)c(CN2CCCCC2)c1O 40407113 JMHHPHUSAZQHSS-VQHVLOKHSA-N 352.434 3.678 30 1 FHEF C[C@]12CC[C@@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 253621658 AZEYSSQIWVQIBS-BOMQZEHASA-N 356.462 3.773 30 1 FHEF CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccccc2[N+](=O)[O-])CC1 169312752 WLOZUDBXCNQZCM-UZUMKDMXSA-N 360.483 3.918 30 1 FHEF CCOC(=O)N(c1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 26018178 JZYLFWXOYOZUTA-RTBURBONSA-N 366.417 3.794 30 1 FHEF Cc1ccc(O)c(N/C=C2\C=C(Cc3ccccc3)C=C([N+](=O)[O-])C2=O)c1 100477342 GYWDPOINDYXGBQ-GHRIWEEISA-N 362.385 3.909 30 3 FHEF C=C(CC(=O)C(C)=CCC[C@@]1(CO)O[C@H]1CCC(C)=CCO)C(C)C 2356777830 DUJPVMUXBHRTDS-SFTDATJTSA-N 350.499 3.733 30 1 FHEF C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)CCC[C@]56CO[C@H](C[C@H]1[C@H]2OC(C)(C)O4)[C@H]63 504156339 IRLSPLDEXYXVFI-FIODXDDASA-N 372.505 3.883 30 1 FHEF biogenic C[C@@]1(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@H]3CCC(=O)C=C3CC[C@@H]12 147530774 OWFLSPIWPBVLBX-IDPBPBMLSA-N 362.466 3.906 30 1 FHEF COc1ccc2[nH]cc([C@@]3(CC#N)CC(=O)c4cc(C)cc(N)c4O3)c2c1 587397134 TUBPNVHXYLWCRR-OAQYLSRUSA-N 361.401 3.842 30 1 FHEF C=CCN1C(=O)S[C@H](Cc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)C1=O 587038388 GYQHKIOCADBMRR-LLVKDONJSA-N 373.331 3.513 30 1 FHEF O=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1/C=C/C1CC1 1857566741 BVZRXLUSQFJHAF-AIGDTVQASA-N 374.444 3.658 30 1 FHEF CC1=C(C(=O)OCc2cccnc2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1 1857657012 RYRDFUYNRDACSB-OAQYLSRUSA-N 374.440 3.793 30 1 FHEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(Cc2cccnc2)no1)NO 28701841 RVWAKNLWMSGWFK-QGZVFWFLSA-N 372.469 3.785 30 1 FHEF C=CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1 102215314 XWNDFCDIGZWBGT-UHFFFAOYSA-N 368.820 3.730 30 1 FHEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)C(C)=O)[C@@H]2C[C@H](O)[C@](C)(O)C[C@@H]2[C@@H]2O[C@]21C 2356759110 JSPLMBRRYLNUAV-FCBRJNFKSA-N 374.521 3.586 30 1 FHEF Cc1ccc(/C(=N/O)N2CCC(C)CC2)c(OCc2cccc(F)c2)n1 72103835 UNJZPRQPPYHTPM-NMWGTECJSA-N 357.429 3.976 30 1 FHEF CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(Cc3ccccc3)c2C)C1=O 95590216 AJPGJVGQADOWNG-XDHOZWIPSA-N 364.445 3.504 30 1 FHEF C=C(C)[C@H]1C/C=C(\C(=O)OC)CC[C@H]2O[C@]2(COC(=O)[C@H](C)CC)CC1 238777882 MPMPLEDZOKHDDC-YSQOLDAUSA-N 364.482 3.969 30 1 FHEF Cc1cc(C#N)ccc1-c1cnnc(NCc2cc(-c3ccccc3)[nH]n2)n1 95558314 ZAEIHUQBCVMYLC-UHFFFAOYSA-N 367.416 3.721 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 473245230 WULOIBNYBPVLMK-KMPKMGHASA-N 370.537 3.592 30 1 FHEF C#CCCCO[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587602466 XWWYRYIYWGSNAW-XQBPLPMBSA-N 364.397 3.685 30 1 FHEF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCCCC#N 587386060 HRYUUENMBIICEM-LJQANCHMSA-N 366.417 3.975 30 1 FHEF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1C#N 587573601 SZJBATZQZQFWMN-KNQAVFIVSA-N 373.364 3.975 30 1 FHEF CC(=O)O/C=C(/C=C/OC(C)=O)[C@@H](C/C=C(\C)C#CC=C(C)C)OC(C)=O 17175051 INZBEAIXTUMDIW-OOCDQSMNSA-N 374.433 3.748 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C[C@@H]1C(C)=CCS1(=O)=O 2356660395 DZRBOYRYIIIJJU-YQXATGRUSA-N 366.523 3.983 30 1 FHEF O/N=C(\NCc1ccccc1F)c1cccnc1OCc1cccc(F)c1 72182986 LTNSJPRXNGTPGW-UHFFFAOYSA-N 369.371 3.864 30 1 FHEF CCCCCCCCCCCCS(=O)(=O)NC[C@@H](O)c1ccncc1 95573043 XBGATKLXGCSPIU-LJQANCHMSA-N 370.559 3.955 30 1 FHEF C/C(=N\N=C1/SCC(=O)N1Cc1cccc(Cl)c1)c1ccccn1 653857508 MEUFWUHYNQVNOO-HYHUQASNSA-N 358.854 3.591 30 1 FHEF Cc1cc(O)c(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894577 PQJOJBQDZBABNR-UHFFFAOYSA-N 366.219 3.857 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CCC2=O 587888429 MJOXFZMHHBSHDM-UHFFFAOYSA-N 372.251 3.833 30 1 FHEF COc1cccc(CN2C=CC(=O)[C@H](Cc3ccc(Cl)cc3)C2=O)c1 957605631 PMTBADPLNHTXAH-SFHVURJKSA-N 355.821 3.633 30 1 FHEF CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)c3ccccc3)O[C@@H]1C2 1857554391 CHGWMFLPDQNPFW-CURYNPBISA-N 353.271 3.559 30 1 FHEF CC(C)CCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100089880 FFRJRVNKSZLOCM-WFXMLNOXSA-N 354.555 3.884 30 1 FHEF COC(=O)[C@H]1[C@@H](c2ccc(C#Cc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C 3981859 AJNSXFPWDVDTMJ-AFXVXQJMSA-N 359.469 3.826 30 1 FHEF COc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(C)c24)cc1 26749547 KNBDJSXNOLEDNX-PLFRZCSDSA-N 374.440 3.534 30 1 FHEF C=C(C)CC[C@H](OC(C)=O)[C@H](C)[C@@H]1C[C@H](O)C(=C)[C@@H]2CC=C(C)[C@@H]2[C@H]1O 2356686601 LZWRCZZJYFLEDP-AWZNDACSSA-N 362.510 3.791 30 1 FHEF CC1(C)OB(c2cnc(-c3ccccc3)n2C(=O)c2ccccc2)OC1(C)C 221638067 LFHPMNJGMMRINW-UHFFFAOYSA-N 374.249 3.538 30 1 FHEF N#C[C@H]1[C@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)c1ccccn1 95867983 ZPQDBJZXRDWSBD-FKBYEOEOSA-N 373.456 3.532 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cncnc2c1 587887012 ZOLZTUIJLFPULP-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1N 587876355 CZLAHCPJMSKFRD-UHFFFAOYSA-N 361.272 3.903 30 1 FHEF COc1nc(C#N)ccc1N[C@@H](C)c1cc2cc(Cl)ccc2[nH]c1=O 1857613888 LXAVQRJBWNUBTP-JTQLQIEISA-N 354.797 3.630 30 1 FHEF COc1cccc2c(=O)c3c(O)cc(OC[C@@H](S)CCl)cc3oc12 115718693 LCBXYYJTLICSSW-JTQLQIEISA-N 366.822 3.576 30 1 FHEF CC(=O)O[C@@H]1C[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]2CC[C@H]3C[C@]21[C@H]1O[C@@]31C 257709130 YSPZBZPFWJQSQN-MNNFIUHLSA-N 362.510 3.701 30 1 FHEF endogenous,in-man COC(=O)c1ccc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2c1OC 587966253 TZUFJZAIGFXDKT-KHPPLWFESA-N 350.374 3.563 30 1 FHEF C[C@H]1Cc2ccccc2N1C(=O)CO/N=C/c1ccc(OC(F)F)cc1 3329794 XNPYSDIFMOBGRF-YSRRJJCPSA-N 360.360 3.616 30 3 FHEF CC[C@@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1=O 13559367 KHYMGNFKHYJBHT-HXUWFJFHSA-N 356.443 3.726 30 1 FHEF CC(=O)N1c2cc([N+](=O)[O-])ccc2[C@@H]2[C@@H](C[C@@H]3O[C@@H]32)[C@H]1c1ccccc1 1857647748 TZANNGRRIUTLQE-JUSBFGHESA-N 350.374 3.574 30 1 FHEF CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1(C)C 101451935 URADNFWSEYDNBU-GASCZTMLSA-N 354.372 3.895 30 1 FHEF CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)O 29038488 RZCHYBYQQJXXGU-CCKFTAQKSA-N 371.502 3.810 30 1 FHEF C/N=C(\S)OC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1 27198337 FXLHCAZGHCLIBI-UHFFFAOYSA-N 362.886 3.698 30 1 FHEF CC/C(=N\NC(=S)Nc1ccc(Br)cc1)c1ccccn1 38822173 PRRSUFOKDTXSAO-CPNJWEJPSA-N 363.284 3.945 30 1 FHEF C#CCCCn1c(Cc2ccc(Cl)cc2Cl)nc2c(N)ncnc21 299870377 WEKCPOJSNIFBEO-UHFFFAOYSA-N 360.248 3.720 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C)c2ncc(CN(C)C)n2c1 587912583 KZICNCROCIAINY-UHFFFAOYSA-N 353.853 3.766 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2CCCN(C(C)=O)C2)nc1 587907634 DTZAAOZBTYYCCD-SFHVURJKSA-N 368.864 3.869 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(OC)n1 587910534 GRRXHCGLTGKACJ-UHFFFAOYSA-N 352.615 3.915 30 1 FHEF COc1ccc(C[C@H](C)c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1OC 587926959 QDRAFGWMUPMLOL-JTQLQIEISA-N 356.813 3.846 30 1 FHEF C=CC(C)(C)[C@@]12C[C@H]3C(=O)Nc4ccccc4C(=O)N3[C@@H]1Nc1ccccc12 5487699 AVLMMDWEIUEKEK-AVCGJXAMSA-N 373.456 3.755 30 1 FHEF C=C(C)[C@H](O)CC/C(C)=C/COc1c(OC)cc(/C=C\CO)cc1OC 15253857 VRWJOXWNQZYZGC-HAOAIKQQSA-N 362.466 3.752 30 1 FHEF COc1ccc(C(=O)ON=C2c3ccccc3C(=O)c3ccccc32)cc1 58608319 MGLJMKNWLLYTNZ-UHFFFAOYSA-N 357.365 3.849 30 1 FHEF NC(=S)NN=C1[C@H]2CCC[C@@H]1[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 20509927 FZBXSVPFDCIYND-FCGDIQPGSA-N 364.518 3.678 30 1 FHEF N#CCNC(=O)[C@H](CC1CCCCC1)C(=O)Nc1cccc2c1CCCC2 34337705 YTNNYXQCEKQDSV-IBGZPJMESA-N 367.493 3.730 30 1 FHEF CN(C)CCNc1nc(N/N=C/c2ccc(Cl)cc2)nc2ccccc12 84709063 FSLYKZQPZGKKIN-LPYMAVHISA-N 368.872 3.703 30 1 FHEF N#Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1Cl 96284268 ANTAZQRSWZDWMA-UHFFFAOYSA-N 356.798 3.769 30 1 FHEF CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)ccc1OCC#N)CC2=O 587468793 JVQAIIUIGFXKQY-HXUWFJFHSA-N 367.401 3.962 30 1 FHEF CCN1CCN(c2ccc(C#Cc3cc(Cl)ccc3OC)c(C)n2)CC1 587903653 WIJSJKJYKIDXNT-UHFFFAOYSA-N 369.896 3.594 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(O)c(CC(=O)O)c2c1 587907150 FECXKKKDJYNPGA-UHFFFAOYSA-N 355.777 3.562 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C(=O)CC)cc2)cc1 113411076 GWXJLOSGAVDXDM-QGZVFWFLSA-N 363.457 3.511 30 1 FHEF C[C@]1(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@H]12 2356654906 OWFLSPIWPBVLBX-DEPWHIHDSA-N 362.466 3.906 30 1 FHEF CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OCC)cc(C#N)c21 71332796 YMPZBDYONMDQKD-HXUWFJFHSA-N 356.422 3.790 30 1 FHEF NC(=S)N/N=C(\c1ccc(Cl)cc1)c1ccc(Br)cc1 45373650 DEVACLPTKXLGBN-AQTBWJFISA-N 368.687 3.688 30 1 FHEF C#CCNC[C@@H](O)COc1ccc(-c2ccc(Cl)cc2Cl)cc1 96934643 KWFKJIFKODHGOJ-OAHLLOKOSA-N 350.245 3.623 30 1 FHEF O=Cc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896629 VGOFDOHNFSEIIE-UHFFFAOYSA-N 364.203 3.655 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCC1=C[C@H](O)OC1=O 2356317145 SFLAVBFONAKEEF-JDYRRTIPSA-N 362.466 3.520 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]2(C)[C@H]1OC(C)=O 2356571442 RBWTYFVLDDBBPV-POWQLDEASA-N 374.477 3.602 30 1 FHEF C=C1[C@H]2O[C@@H](C(C)=CC)[C@@]3(C)C=C(C)[C@H]([C@]23C)[C@@](C)(C=CC(=O)O)[C@H]1O 2356590319 KGHZJTNBQYMYSR-QSONWFKTSA-N 358.478 3.887 30 1 FHEF C=C1CCC=C(C(=O)O)C[C@H](OC(=O)CC(C)C)CC(C)(C)C[C@@H]1O 2356755544 UOHKYYOYRPLGHM-IRXDYDNUSA-N 352.471 3.863 30 1 FHEF O/N=C(\NCc1ccccn1)c1cccnc1Oc1ccc(Cl)cc1 72183433 BJXRUZIIVOTFHI-UHFFFAOYSA-N 354.797 3.848 30 1 FHEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H]2C[C@]3(CO2)[C@@H]1CC[C@@]31CCC(=O)O1 253649203 YTBZMPSWZHVPPO-VDVHGLHUSA-N 356.462 3.583 30 1 FHEF COc1cc2c3c(c1)O[C@@](C)(c1cc(C#N)c(Cl)nc1C)[C@@H](C2)C3=O 587424085 WWYGHDCUPQITBI-LIRRHRJNSA-N 354.793 3.587 30 1 FHEF CCOC(=O)c1c(C)[nH]c(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c1C 587648534 HFPSEKUOZCCZIV-UHFFFAOYSA-N 352.350 3.736 30 1 FHEF N#Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1N 587581724 XJVWAPCKCZENTK-WIYYLYMNSA-N 358.353 3.549 30 1 FHEF CN1C(=O)C[C@@H]2CN[C@](C#N)(c3cccc(Cl)c3Cl)c3cccc1c32 963031815 RISNGPRCTBFOQD-WYRIXSBYSA-N 372.255 3.814 30 1 FHEF C=C1[C@H]2CCC(=O)[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC=C(C2)[C@@H]1O 2356432672 IPUDZZWUQYMIAT-XONNXRMVSA-N 360.494 3.977 30 1 FHEF CC1=Nc2c(C#N)cnn2[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(/O)OC(C)C 100859999 KZLWDZXCXXGDCG-BJYOTHFNSA-N 367.365 3.553 30 1 FHEF C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)CCC[C@]56CO[C@H](C[C@H]1[C@H]2OC(C)(C)O4)[C@@H]63 504156340 IRLSPLDEXYXVFI-JQJVINFHSA-N 372.505 3.883 30 1 FHEF biogenic CCCCNC(=O)c1cnc(N[C@H](C)CC)nc1-c1ccc(C#N)cc1 82154628 FTKOJAOYOSONOG-CQSZACIVSA-N 351.454 3.756 30 1 FHEF O=C1N/C(=N\c2nccs2)S/C1=C\c1cccc(Br)c1 95595488 FKVBFWLWWVNCAK-YFHOEESVSA-N 366.265 3.797 30 1 FHEF CCC[C@H](C)C(=O)NCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 95593329 HNAMZJKBWQXJQU-ZDUSSCGKSA-N 357.450 3.846 30 1 FHEF COc1ccc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc1OC 653794131 WTTUWOGAEFLQPA-MDWZMJQESA-N 370.401 3.552 30 1 FHEF CC(C)Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885710 RZBPDPORHXMOCI-UHFFFAOYSA-N 364.276 3.556 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccnc3)[C@H](C)[C@@H]21 1772583779 JUUWFEIZZMJIKH-LRHPVOMNSA-N 355.434 3.551 30 1 FHEF C[C@@H](C(=O)O)C1=C([C@@]2(C)CCCC(C)(C)C2)CC[C@@H](COC=O)C1=O 14677457 MXRAMNMYWHQKPO-CKNLXJGOSA-N 350.455 3.762 30 1 FHEF N#Cc1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCCC2)[nH]1 29046717 FXFXHNQBLWHYDI-UHFFFAOYSA-N 361.449 3.568 30 1 FHEF N#Cc1ccc2[nH]c(-c3cnc(N)nc3)c(-c3ccc(F)c(Cl)c3)c2n1 40423274 STQVRIVQOZWXBG-UHFFFAOYSA-N 364.771 3.933 30 1 FHEF Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1 96928420 MLIVTOYHMFZQFE-MOSHPQCFSA-N 354.431 3.664 30 1 FHEF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H]3O[C@@H](CC#N)C[C@@H]31)CC2=O 587470352 SRIAZGFNVAKNIE-DFBYTOGESA-N 355.434 3.920 30 1 FHEF C#Cc1cccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 586881415 WECRKYGMLCAJCB-UHFFFAOYSA-N 350.321 3.505 30 1 FHEF COc1cc(-c2nc3cc(C#N)cc(Br)c3[nH]2)cc(OC)c1O 587785163 MRGNOXKNYUEMCA-UHFFFAOYSA-N 374.194 3.587 30 1 FHEF CCN(CC)C(=O)c1cc(N)cc(C#Cc2cc(Cl)ccc2OC)c1 587904174 DOYBPZVIYMBZDS-UHFFFAOYSA-N 356.853 3.813 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H]2CCCN(C(C)=O)C2)n1 587910853 VWKYZYCDOWKDIZ-QGZVFWFLSA-N 368.864 3.869 30 1 FHEF O=C(NO)c1ccc(CN2c3ccccc3S(=O)c3ccccc32)cc1 1857571898 PXJSYQWAMWAEEN-UHFFFAOYSA-N 364.426 3.624 30 1 FHEF Oc1nc2ccc(C3=NNC(=NCc4ccc(Cl)cc4)SC3)cc2[nH]1 1857769585 SDWZEMHPBPRVPC-UHFFFAOYSA-N 371.853 3.519 30 1 FHEF C=C1C=CO[C@@H]1OC(=O)C=C(C)CCC=C(C)C[C@]1(OC)C=C(C)C(=O)O1 2356495309 OKSRMFTZKNHFJD-NHCUHLMSSA-N 374.433 3.865 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OP(=O)(O)O 2356844545 NWJXKHVJFGAOMY-QSMSVPEVSA-N 368.410 3.996 30 1 FHEF CCC1=C(C(=O)OCC2CCCCC2)[C@H](c2ccc(C#N)cc2)NC(=O)N1 73313780 NWGJTLJGUOVTLN-IBGZPJMESA-N 367.449 3.700 30 1 FHEF CC(=O)C1=CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccccc2C)C1 95601672 KJRZQFFKIQJFIU-IBGZPJMESA-N 355.459 3.646 30 3 FHEF CC1=CC(=O)[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1 238744021 WKEKWZCNKDYAGM-RGMHLJPOSA-N 372.461 3.640 30 1 FHEF N[C@H]1C[C@@H]1c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878922 COMZEAJACPLWLZ-MJGOQNOKSA-N 373.283 3.518 30 1 FHEF C=C[C@]1(C(C)(C)C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963144733 MCXRMCUVUDFVQE-KZULUSFZSA-N 366.483 3.817 30 1 FHEF C=C(C)[C@H](O)Cc1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2 1857644903 MAEKLVMKQQLRRG-OAHLLOKOSA-N 370.401 3.651 30 1 FHEF C=C[C@@H](c1cc(OC(C)=O)c(OC)cc1OC)c1ccccc1OC(C)=O 103222927 JOGYACZATMMYNJ-OAHLLOKOSA-N 370.401 3.872 30 1 FHEF O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCC1 29128362 MZEPZVJJEQVZKB-OALUTQOASA-N 369.486 3.564 30 1 FHEF CC[C@H](CO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)OC 72183813 PWZSNUXURPMCNL-FZKQIMNGSA-N 374.433 3.570 30 1 FHEF Cc1[nH]c2ccccc2c1CCN1Cc2ccc(/C=C/C(=O)NO)cc2C1 49113449 BHTGEWHBEIZLOP-VQHVLOKHSA-N 361.445 3.553 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(C=O)c1 587899400 CMZACLLQENFZGR-UHFFFAOYSA-N 364.626 3.906 30 1 FHEF Cc1cc(C#Cc2nc3ccc(Br)c(O)c3[nH]2)ccc1[N+](=O)[O-] 587262151 OIQAABCXRFWQFY-UHFFFAOYSA-N 372.178 3.647 30 1 FHEF CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3OC(F)F)c(C#N)c2c1 587650433 VMKZPZJNZSBNQQ-UHFFFAOYSA-N 362.357 3.711 30 1 FHEF COc1cc2c3c(c1)O[C@H](C(F)(F)C(F)(F)C(F)(F)F)[C@@H](C2)C3=O 587420659 LLOGVWLCSUAOEY-CPCISQLKSA-N 358.209 3.644 30 1 FHEF CO[C@]12CCCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)(C)C 26943091 KGBHNPXZAFAXGI-XTTAUWAHSA-N 374.525 3.603 30 1 FHEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C=C(C)CC)CC(C)=CCC[C@]1(C)O[C@@H]21 2356693121 YJSQLUZICYKYBA-FSZSSBBTSA-N 360.450 3.640 30 1 FHEF CCC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C(=O)OC)C2(C)C)CC1=O 2356751358 WKNSDDMJXANVMK-QXAKKESOSA-N 374.477 3.935 30 1 FHEF COc1cc2c(c(O)c1C(=O)C=Cc1ccccc1)[C@@H]1O[C@H]1C(C)(C)O2 2356781621 BMZJUVJQWXFIKC-VQTJNVASSA-N 352.386 3.908 30 1 FHEF Cc1cncn1CCC/N=C(/C[N+](=O)[O-])Nc1cccc2ccccc12 43200903 AMQXTNLKQTXNJU-UHFFFAOYSA-N 351.410 3.522 30 1 FHEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CC[C@H](OC(C)=O)[C@@]4(C)[C@]24O[C@@H]4C[C@@H]1C3 238766983 AJLWCCQUWNTASK-JNYIRXQFSA-N 358.478 3.827 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cn[nH]c2c1 587888427 HQGPSHKXZXLNQQ-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF COc1cccc(CCc2nc3cc(C#N)cc(Br)c3[nH]2)c1 587930097 DKJYRDVGLBDNPI-UHFFFAOYSA-N 356.223 3.991 30 1 FHEF COc1ccc(C#N)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574256 WLEWXGIUGRCGQJ-DENIHFKCSA-N 373.364 3.975 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccccc1OC(F)F)O2 587381966 JIZYNZLYZUXDMX-LJQANCHMSA-N 358.344 3.953 30 1 FHEF N#Cc1ccc2c(c1)CC[C@H]1[C@H]2CCCN1C(=O)c1ccc2[nH]cnc2c1 117625080 HOUWCYGIEOTKSI-RXVVDRJESA-N 356.429 3.769 30 1 FHEF C=C1C(=O)O[C@@H]2[C@@H](O)C(C)=CCCC(C)=CCCC(COC(C)=O)=CC[C@H]12 2356490896 YTTIJMUWWAOHLU-HKBOAZHASA-N 374.477 3.791 30 1 FHEF CC(C)CSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 28821782 AZDSNQSQFYETDZ-UHFFFAOYSA-N 355.419 3.652 30 1 FHEF O/N=C(\NCc1c(F)cccc1F)c1cccnc1OCc1ccccc1 72182894 HHWKARKFAHXVPT-UHFFFAOYSA-N 369.371 3.864 30 1 FHEF Cc1cc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc(C)c1C#N 45358471 AFNYQXYKHONVQH-QGZVFWFLSA-N 352.415 3.862 30 1 FHEF Cn1cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587889469 WXPGNMUMRWVRPB-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C2CCOCC2)N1 587732062 KKWDAQDWOWKOLJ-APPDUMDISA-N 367.262 3.658 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COCc1ccccc1)=C\CC[C@@]1(C)O[C@@H]21 1772577762 NHLGMBLHBDHDRU-NGWYOTLMSA-N 354.446 3.959 30 1 FHEF Cc1c(/N=N\C2=C(O)CC(C)(C)CC2=O)c(=O)n(-c2ccccc2)n1C 17376546 VWJLJDYNLZFWQY-MRCUWXFGSA-N 354.410 3.727 30 1 FHEF O=C(CCCCCN1C(=O)c2ccccc2Sc2ccccc21)NO 36475902 FFPHXXRKOLWQIZ-UHFFFAOYSA-N 356.447 3.864 30 1 FHEF CCOC(=O)c1cc(C#N)c(Nc2ccccc2OC)nc1C(F)(F)F 3467401 DRGNUVIXXXMOPX-UHFFFAOYSA-N 365.311 3.901 30 3 FHEF CCCCCC1=C2CN[C@@](Cc3ccccc3)(C(=O)OC)C=C2[C@H](C)C1=O 33913662 MIHKLBHGTJAMBX-QMHKHESXSA-N 367.489 3.766 30 1 FHEF CN1CCC(Oc2ccc3cc(-c4cccc(C#N)c4)c(=O)oc3c2)CC1 84655313 WEBFCPPBLLPDQS-UHFFFAOYSA-N 360.413 3.805 30 1 FHEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2nc3ccccc3[nH]2)nc1N 96933524 UAQDQQIJUIPFNF-UHFFFAOYSA-N 356.345 3.654 30 1 FHEF O=C1/C(=C/c2ccc(O)cc2)Oc2cc(OCCN3CCCCC3)ccc21 299819969 DTPKLIBABABINQ-STZFKDTASA-N 365.429 3.873 30 1 FHEF CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](OC=O)C[C@@H]1C(C)(C)CCC[C@]21C 85967396 JDODCSIEQZESJL-ZNLKAECVSA-N 360.450 3.681 30 1 FHEF biogenic COC(=O)c1[nH]c2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1N 587907620 PQIJWPKDPOIDQV-UHFFFAOYSA-N 354.793 3.599 30 1 FHEF Cc1c(O)ccc2c1[C@@]1(CCC[C@H](CCCCC#N)C1)N[C@H](C(=O)O)C2 963490589 KYTMPNGXTQAOAP-WJPUGNRLSA-N 356.466 3.769 30 1 FHEF CSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1ccc(C#N)cc1 103524255 KDSSRPBFJFUQDK-CQSZACIVSA-N 364.430 3.990 30 1 FHEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1scc2c1CCC2 26820868 MINJUBCZSLTIEP-UHFFFAOYSA-N 356.856 3.605 30 1 FHEF C=C1C=CO[C@@H]1OC(=O)/C=C(\C)CC/C=C(\C)C[C@]1(OC)C=C(C)C(=O)O1 144754672 OKSRMFTZKNHFJD-LWIHKTOPSA-N 374.433 3.865 30 1 FHEF Cc1cc(C#N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882640 IRPFMHPRRHYWFY-UHFFFAOYSA-N 357.240 3.884 30 1 FHEF CCOC(=O)Cc1cnc2cccc(C#Cc3cc(Cl)ccc3OC)n12 587913050 UYQGXSDVIFLXQX-UHFFFAOYSA-N 368.820 3.502 30 1 FHEF COc1ccc(-c2csc(N/N=C(\C)c3c(O)cc(C)oc3=O)n2)cc1 103222431 GZJHSQXBBDDBTN-RGVLZGJSSA-N 371.418 3.622 30 1 FHEF CC[C@@H](C)Nc1ncc(C(=O)N(C)CC(C)C)c(-c2ccc(C#N)cc2)n1 82159971 LGNZDBGXKBGFNH-OAHLLOKOSA-N 365.481 3.954 30 1 FHEF CC(C)OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575578 KRPLOVIXXGDVMC-YFKPBYRVSA-N 372.130 3.973 30 1 FHEF biogenic Cc1n[nH]c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587889457 WIDPQKWLWOBNAK-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF CCOC(=O)CC(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901407 BCMYQPZNXXMLOS-UHFFFAOYSA-N 356.805 3.884 30 1 FHEF CCn1cc(Br)c(Cc2nc3cc(C#N)cc(Cl)c3[nH]2)n1 587000392 JQAPJXIJYMOVMB-UHFFFAOYSA-N 364.634 3.658 30 1 FHEF N#Cc1ccc2c(c1)CCC[C@]21c2c(Cl)ccc3c2CCN1[C@H]3C(=O)O 962565493 AFOOWWTVJWBMKL-TZIWHRDSSA-N 364.832 3.789 30 1 FHEF CCOC(=O)[C@]1(CCCCCC#N)NCC(C)(C)c2cc3c(cc21)OCO3 963390613 LLTUASLBDAREKB-OAQYLSRUSA-N 372.465 3.529 30 1 FHEF C#CCS(=O)(=O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 28018779 UZLSFKCEBHMYEE-RVEDGADZSA-N 374.546 3.935 30 1 FHEF C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCC(C)=O)c2ccccc21 38142820 WOYGFQGUUMUFKY-UHFFFAOYSA-N 374.444 3.671 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(O)cc1F 587893611 ZGSJWAQLVKDYRK-UHFFFAOYSA-N 370.182 3.688 30 1 FHEF CCS(=O)(=O)c1ccc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c2c1 587965594 NPZXHNGCLVPDGF-ZHACJKMWSA-N 354.431 3.561 30 1 FHEF CCn1cnc2c(-c3ccc(F)c(Oc4ccc(C#N)cn4)c3)cnnc21 1857569787 IRWXOSIWTWBAGI-UHFFFAOYSA-N 360.352 3.711 30 1 FHEF C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1 1857572343 ORMBWDQRVIOVFN-IBGZPJMESA-N 371.799 3.695 30 1 FHEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1/C=C(\C)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C 103098528 VOSTXBQUXUOFQQ-FTKVYYONSA-N 360.494 3.833 30 1 FHEF CC(=O)O[C@H]1C[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]2CC[C@@H]3C[C@@]12[C@H]1O[C@]31C 104370533 YSPZBZPFWJQSQN-ZNYGDVJRSA-N 362.510 3.701 30 1 FHEF in-man C=CCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1 28134221 UEFUAFGEEXVMSO-UHFFFAOYSA-N 359.857 3.508 30 1 FHEF CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@]2(C)C=C([C@@H](C)C(=O)OC)C(=O)C=C12 2356462340 NYZIXAJGLFVBPK-LXQILGGGSA-N 360.450 3.545 30 1 FHEF COc1cccc(OC)c1C1=CC(=O)C[C@H](c2ccc3c(c2)OCO3)C1 36389332 ZVWLGBKHZNYWSC-CQSZACIVSA-N 352.386 3.963 30 3 FHEF C[C@@](NCc1ccsc1)(c1cn(C2(C#N)CC2)nn1)C1CCCCC1 72316561 KEUJRMFIWZSGKM-SFHVURJKSA-N 355.511 3.938 30 1 FHEF CCCCCCCCCC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)[C@@H](C1)N2C 43490693 OPRZSKAJNDQYTR-OKYOBFRVSA-N 353.503 3.837 30 1 FHEF C=C1CC/C=C(/C(=O)O)C[C@@H](OC(=O)/C(C)=C\C)CC(C)(C)C[C@@H]1O 238756466 WRFCMZBPBMKJBM-VLUXJSMWSA-N 350.455 3.783 30 1 FHEF CN1CCC[C@@H](Cn2c(=O)c(C#N)c(-c3ccccc3)c3ccccc32)C1 95592878 ZQHHWQWMINNVJW-QGZVFWFLSA-N 357.457 3.882 30 1 FHEF COc1ccc(C2=C(c3ccccc3)C3(C=CC(=O)C=C3)N(C)C2=O)cc1 473131859 PQIWGXIFUMAULJ-UHFFFAOYSA-N 357.409 3.512 30 1 FHEF COc1ccc(O)c(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1 299870023 VSKOPXZGQRWQHN-KQQUZDAGSA-N 370.401 3.722 30 1 FHEF COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCc1ccccn1 299830697 OTVWQTLZZFCHEQ-WEHONNDLSA-N 366.417 3.705 30 1 FHEF N#Cc1cc(Cl)c2[nH]c([C@@H](N)Cc3c[nH]c4ccc(F)cc34)nc2c1 587175945 YNSWKXMVFCRKGR-AWEZNQCLSA-N 353.788 3.951 30 1 FHEF O=C1Cc2cc(C#CCCN3CCC(Cc4ccccc4)CC3)ccc2N1 13813168 CZEXVXQIAFWROO-UHFFFAOYSA-N 358.485 3.878 30 1 FHEF CCCCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1 101466676 UWMCTQWPZDKBJF-GOSISDBHSA-N 364.470 3.992 30 1 FHEF COc1cc2c(C#CCCCO)c(-c3ccsc3)oc(=O)c2cc1OC 61969102 MMQJADPXOBITEH-UHFFFAOYSA-N 370.426 3.663 30 3 FHEF CCOc1ccc2/c(=N\N=C/c3ccc(OC)c(OC)c3)cc(C)[nH]c2c1 64585904 NJDATYCGOJKVRS-XKZIYDEJSA-N 365.433 3.827 30 1 FHEF O=C(CCCCCn1cc(-c2ccccc2-c2ccccc2)nn1)NO 40916055 CEUBUXKVPMOAJK-UHFFFAOYSA-N 350.422 3.678 30 1 FHEF N#CC[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586588 KTLLDATXDCWZMW-RXVVDRJESA-N 358.353 3.558 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2cc[nH]c12 587888367 GVWGKRCGTCKGEN-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(Br)cc1 13680783 CUEOYJCOXOBRNN-SWLSCSKDSA-N 367.312 3.987 30 1 FHEF O=C1Nc2ccc(F)cc2N(CC2CC2)[C@@]1(C#CC1CC1)C(F)(F)F 14943927 AARKCCTUFHJGQG-QGZVFWFLSA-N 352.331 3.709 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(Oc3cncnc3)cc2)cc1 113413829 RYLJVUZBTWMLMW-KRWDZBQOSA-N 371.440 3.736 30 1 FHEF CC[C@]12C=CC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2 27977551 VOZXRXOIPRASLL-QGZVFWFLSA-N 353.201 3.932 30 1 FHEF COC(=O)[C@]1(C)CC(=O)C=C2[C@@H]1CC[C@H](C)[C@@]2(C)CC[C@H](C)CCO 2356451362 DEHPMWRYJOFQBA-ROIJKSTQSA-N 350.499 3.916 30 1 FHEF C=C1C=CC[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](O)[C@H]2O 2356637957 MFQMDGWMCMFFMH-MJBGWKSLSA-N 360.494 3.545 30 1 FHEF CCCCCCCC(=O)/C=C/CCCCCCCC(=O)NC[C@H](O)CO 66066025 QLPDARRGVSGGKJ-IURSYISVSA-N 369.546 3.672 30 1 FHEF COc1ccc2nc3c(cc2c1)[C@H](O)C[C@@H]1CC(=O)C([Si](C)(C)C)=C31 198163634 GPLFVGIGKBFDJY-MLGOLLRUSA-N 353.494 3.901 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cncc(I)c1 587917906 VWJUQOZUGREDKK-UHFFFAOYSA-N 369.589 3.748 30 1 FHEF C[C@]1(CC(F)(F)F)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696012 JTHVSWPANBGIFV-ZYHUDNBSSA-N 359.241 3.611 30 1 FHEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)nc2)c2ccccc12 1857555837 FUHKXACWJFMNDQ-APWZRJJASA-N 368.820 3.501 30 1 FHEF C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc[nH]2)n1 1857616323 WWCCGKKTOBFZIJ-UHFFFAOYSA-N 355.473 3.676 30 1 FHEF CC(C)Oc1c(/C(O)=N/c2nn[nH]n2)n(-c2ccccc2)c2ccccc12 28769123 CJEQMVATXGSTRF-UHFFFAOYSA-N 362.393 3.567 30 1 FHEF C=C1C[C@H](OC(C)=O)C=C(C)CC[C@@H]2C(=C[C@@H](O)C=C(C)C)C(=O)OC[C@@H]12 2356421924 ZGAHUHRHYLVQEU-PXCRPINLSA-N 374.477 3.647 30 1 FHEF C=C(CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]21C)[C@@H](O)CO 2356486069 DANBTIIHDBBCPU-MGSPEMMDSA-N 350.499 3.628 30 1 FHEF C=CC[C@]1([C@@H](C)C(=O)c2ccc(OC)c(OC)c2)C[C@@H](OC)C=CC1=O 2356506812 QAEMYCJMFNDALC-WDUKFBBWSA-N 358.434 3.629 30 1 FHEF CCOc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC=CCC2)cc1 72185682 DOZUHPJXPNQTDC-QOCHGBHMSA-N 353.422 3.979 30 1 FHEF C=C1[C@H]2CC=C(C)[C@@H]2[C@@H](O)[C@@H]([C@@H](C)C/C=C/C(C)(C)O)C[C@H]1OC(C)=O 238771118 ZEYWUXNXKNBVDB-LUWDPEIQSA-N 362.510 3.791 30 1 FHEF O=C(CCCCc1ccn(Cc2ccc(Nc3ccccc3)cc2)n1)NO 299825375 XXOUJCCBKBTDDB-UHFFFAOYSA-N 364.449 3.893 30 1 FHEF CCOC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)cnc2[nH]1 587910193 OASCIWNEPWFJLV-UHFFFAOYSA-N 354.793 3.801 30 1 FHEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1ccc(C)c(C)c1 103192993 PPHWXHRZICKOOS-NGIIGVMLSA-N 354.450 3.678 30 1 FHEF O=C(NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OCC(F)(F)F 68573464 QMUOVWJJMSGKIY-UHFFFAOYSA-N 361.082 3.701 30 1 FHEF biogenic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in-man CC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(Oc3ccccc3)nc2)cc1 142358481 QIQSDTJIDZLRDL-INIZCTEOSA-N 357.413 3.866 30 1 FHEF CC(=O)Nc1ccc(-c2ccc([C@H]3COC4(C=CC(=O)C=C4)O3)cc2)cc1 96916725 KMAIUDWHIYZGIL-OAQYLSRUSA-N 361.397 3.791 30 1 FHEF N[C@@H]1C[C@@H]1c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878921 COMZEAJACPLWLZ-IEBWSBKVSA-N 373.283 3.518 30 1 FHEF C=C(C)CNC(=S)n1nc(-c2ccccc2C(F)(F)F)cc1OC 587864369 YWXSCUGGVUGVFZ-UHFFFAOYSA-N 355.385 3.876 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ncoc12 587889840 CEKGPHXFQSXBFP-UHFFFAOYSA-N 359.212 3.845 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](C#N)c1ccc(Br)cc1)O2 587372657 QNBNYSKLSYTMOU-RHSMWYFYSA-N 371.234 3.981 30 1 FHEF C=CCn1ncc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587762837 GKXOTRIMFHUBEK-BMLIUANNSA-N 364.262 3.903 30 1 FHEF N#Cc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O 587573547 SQKBCMUHTGNHEQ-DYESRHJHSA-N 359.337 3.672 30 1 FHEF Cc1cccc(-c2cc(Nc3nn(C)cc3Cl)nc3[nH]cc(C#N)c23)n1 1772614352 UAVJSXMOVRPUER-UHFFFAOYSA-N 363.812 3.936 30 1 FHEF C[C@@H]1C[C@H]2C[C@@H]2/C=C\C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 150271003 YXWAGDSTADMCGH-WJCPPYNQSA-N 362.809 3.560 30 1 FHEF N#Cc1ccc(/C=C/C(=O)Nc2cccc(OCC3CCNCC3)c2)cc1 1857574845 AXFCVCUZFUEUCP-CMDGGOBGSA-N 361.445 3.589 30 1 FHEF C=CCOC(=O)N[C@H](CC(C)C)C(C(=O)OC)=C(C)NCc1ccccc1 1857623156 WWXQZCXKUSKIQA-GOSISDBHSA-N 374.481 3.550 30 1 FHEF COc1cccc(-c2csc(N/N=C/c3cccc4c3OCO4)n2)c1 58563484 HGCPHWHDQXQZHF-DJKKODMXSA-N 353.403 3.993 30 1 FHEF Cc1cc2c(cc1Br)NC(=O)/C2=C1\Nc2ccccc2\C1=N/O 100374896 RSTAUNUXCQMMII-BAXAEGEVSA-N 370.206 3.725 30 1 FHEF C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)C[C@@H](C)CC)[C@H]12 2356661817 RHNRTKTXTFENOC-GAZQTQEDSA-N 364.482 3.561 30 1 FHEF N/C(=N\c1ccc2c(c1)CCCCN2C1CCNCC1)c1cccs1 84605010 SYRLRQWJDGWIKN-UHFFFAOYSA-N 354.523 3.680 30 1 FHEF CC[C@@H](C)NC(=O)c1cnc(NC2CCCC2)nc1-c1ccc(C#N)cc1 82159785 UUAHOWIPJALYCN-CQSZACIVSA-N 363.465 3.898 30 1 FHEF C/C1=C\[C@@H](O)C(C)(C)CCC[C@]2(C)O[C@H]2C[C@@H]1OC(=O)c1ccc(O)cc1 95665387 CQJZWOPZKMRYLL-QHACYFHHSA-N 374.477 3.983 30 1 FHEF CCc1c(C)c(C#N)c2nc3ccc(NC(=O)c4ccncc4)cc3n2c1O 621431801 NBNZMYGIXHWQGH-UHFFFAOYSA-N 371.400 3.583 30 1 FHEF C[C@@]12C=C[C@@H]3CC(=NC(N)=S)C=C(CCCC4OCCO4)[C@]3(CC1)C2 377846055 XYZUMWZPCCNGOJ-YSGRDPCXSA-N 360.523 3.907 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](N)CO)c(C(F)(F)F)c1 587913705 DADRSUHNYNPERH-MRXNPFEDSA-N 369.770 3.759 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cn[nH]c12 587889387 VHOPYFVTDOIMHB-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF Cc1ccc2nc[nH]c2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889588 ZYBZZYXNRIARAG-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccnc(Br)c1C(=O)O 587912972 DKPCWZPXUUYODB-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF C[C@@H](O)[C@]1(c2ccc(C#N)cc2)c2ccsc2CCN1Cc1ccco1 962706483 MFGIMIQSEDMTPX-VFNWGFHPSA-N 364.470 3.895 30 1 FHEF CC(=O)OCC(=O)N(O)[C@@H](C)c1ccc2oc(-c3ccccc3)cc2c1 13738961 XWMCOEYQRSPVOG-ZDUSSCGKSA-N 353.374 3.942 30 1 FHEF COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C(=O)C[C@H]21)[C@H](C)C(=CC(=O)O)CC3 2356411358 MXBJRQDLEDJIBA-LARVSFNGSA-N 360.450 3.682 30 1 FHEF Cc1ccc(C)c(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3c(O)cccc32)c1 102400200 FOVOUHPESVUBQF-OCKHKDLRSA-N 365.385 3.721 30 1 FHEF Cc1ccc(O)c(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)c1 38224595 KINJBTOXVUVUJY-YNOOQSKBSA-N 365.410 3.921 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCC(C)C)cn2)cc1 142368819 ICWPEGZKBITTCY-QGZVFWFLSA-N 350.462 3.583 30 1 FHEF CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1(C)C 254103603 URADNFWSEYDNBU-SHTZXODSSA-N 354.372 3.895 30 1 FHEF COc1ccc(Cl)cc1C#CC1=CC(=O)N(c2ccc(Cl)cc2)C1=O 587912016 CCVAJDVNVCZPCE-UHFFFAOYSA-N 372.207 3.853 30 1 FHEF Cc1cc2cc(C#Cc3ccc(C(=O)N4CCC[C@@H](CO)C4)cc3)ccc2o1 169303343 GHGGDVATHIBFBL-HXUWFJFHSA-N 373.452 3.986 30 1 FHEF COC(=O)C1=CCC[C@@H]2O[C@@H]2CCC(C(=O)OC)=CC=C(C(C)C)CC1 2356333087 NJAATXWPYRPTPP-RBUKOAKNSA-N 362.466 3.889 30 1 FHEF CCCC#CC#C[C@@H](O)CCCCCCC=CC#CC#CCCC(=O)O 2356561124 QGZIGGVDPDGDRQ-JOCHJYFZSA-N 352.474 3.923 30 1 FHEF CC(=CC(=O)[C@H](C)CCC[C@]1(C)OCC(=CCO)CC[C@@H]1O)C(C)C 2356724886 CFWFJIRDZVFKJB-CZAAIQMYSA-N 352.515 3.813 30 1 FHEF Cc1c(N2C(=O)N(C)[C@](C)(c3ccc(O)cc3)C2=O)ccc(C#N)c1Cl 43176165 DHNVIOVMLPOGJM-LJQANCHMSA-N 369.808 3.540 30 1 FHEF CCCCCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95589001 OOSVXMKJAGQDTD-VWLOTQADSA-N 364.463 3.686 30 1 FHEF CC1(C)[C@H](NC(=O)c2cc[nH]n2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 254103723 XOFDRIAHHHTIGT-QAQDUYKDSA-N 372.856 3.547 30 1 FHEF C=C[C@]1(C)C=C2[C@@H](OC(C)=O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1 653745821 ZCXRNXIOTOWXDH-GOLQWDRCSA-N 362.510 3.769 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CC[C@H]2O 587884417 KEKKBZQOILZHQY-LJQANCHMSA-N 374.267 3.683 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(-c2n[nH]c(=N)s2)c1 587916069 BTHIUYMJHOGERF-UHFFFAOYSA-N 359.813 3.819 30 1 FHEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@@](O)(CC(C)=C[C@H](OC(C)=O)C1)OC3=O 2356330580 MFLZXKVCHASCQI-GSHUGGBRSA-N 374.477 3.973 30 1 FHEF COc1cc(O)c(OC(=O)CC(C)C)c(O)c1C(=O)/C=C/c1ccccc1 59230709 WHHBBIITEOAERR-MDZDMXLPSA-N 370.401 3.954 30 1 FHEF COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(C)cc1)C2=O 28477137 GFNMUNGILIDOPQ-UHFFFAOYSA-N 361.806 3.785 30 1 FHEF CCc1sc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)cc1C 26818707 USKJRPFWACQXMV-UHFFFAOYSA-N 358.872 3.987 30 1 FHEF Cc1ccc(/C(=N/O)N[C@@H]2CCc3ccccc32)c(OCc2ccccn2)n1 72103084 FVPTYZJWVUCIHP-HXUWFJFHSA-N 374.444 3.777 30 1 FHEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(C)C(N)=N1 95580434 ZTHSMBOBTMQWJX-ZUEZHPSSSA-N 361.489 3.564 30 1 FHEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)C[C@H](O)C[C@H]2[C@H](OC(=O)/C=C(\C)CC)[C@@H]1O 238759266 KLNGKMLEONBTFG-LLCSYQJZSA-N 350.499 3.625 30 1 FHEF Cc1cnc(-c2ccc([C@@H]3[C@@H](c4ccccc4)[C@@]3(F)C(=O)NO)cc2)nc1 206948524 LERFWXLGVNOQCJ-OPYAIIAOSA-N 363.392 3.547 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=C[C@@H](O)OC1=O 2356317147 SFLAVBFONAKEEF-XPKAMFKHSA-N 362.466 3.520 30 1 FHEF CCN(CC)CCC[C@H](C)Nc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 3649632 KWWNLNRYSXGIME-INIZCTEOSA-N 367.497 3.539 30 1 FHEF C[C@H]([C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO)N(C)C 2356600190 CPFHFTZPRVGBSC-INACUINTSA-N 357.538 3.833 30 1 FHEF C#CCOc1ccc(-c2nc3c(Br)cc(C#N)cc3[nH]2)cc1 587564462 SWMWCWGGCNCEAQ-UHFFFAOYSA-N 352.191 3.876 30 1 FHEF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 587232708 AJPXNKVTQRBGRF-UWVGGRQHSA-N 361.833 3.644 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC(C)C)cc1OC 587901261 XIUGVJPCJIFOER-UHFFFAOYSA-N 357.837 3.895 30 1 FHEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cc[nH]c12 587886126 CZICFTVRAZHUHY-UHFFFAOYSA-N 372.255 3.767 30 1 FHEF C[C@H](Sc1ncccn1)c1nc2cc(C#N)cc(Br)c2[nH]1 586960925 DJCMUWOYDPBPNP-QMMMGPOBSA-N 360.240 3.840 30 1 FHEF COc1c2cc(c(O)c1OC)CCCCC(=O)C=Cc1cc(O)c(O)c-2c1 253670890 AGEZNBLESOIPIM-UHFFFAOYSA-N 370.401 3.796 30 1 FHEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CO1 8860630 ITAOWTIRVWJJKZ-LJQANCHMSA-N 358.415 3.730 30 3 FHEF COC(=O)C1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@H]2OC(=O)C(C)=C2CC1 2356441101 FVZTYMRKRHXWEQ-OPYAIIAOSA-N 360.450 3.786 30 1 FHEF COCCCOc1cccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)c1 113413752 TWPONTYVLKFNRM-SFHVURJKSA-N 365.473 3.569 30 1 FHEF CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(OC)cc1 40393405 VEAXFFYRZVYQGC-FQEVSTJZSA-N 374.458 3.805 30 1 FHEF CCCOc1cc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)ccn1 113412638 KHEJOCWEDCZRJB-QGZVFWFLSA-N 362.473 3.727 30 1 FHEF O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccsc2)c1O 66078040 ZBWWQZGIMUNOQB-OWOJBTEDSA-N 353.193 3.811 30 1 FHEF N#Cc1ccccc1-c1ccnc(-c2cnc3nc(C(F)(F)F)ccn23)n1 28569625 ONQMFQGGVUVMEJ-UHFFFAOYSA-N 366.306 3.744 30 1 FHEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(O)cc2)C[C@H]1c1ccccc1 40410458 LDRUXTSDAOIKIC-AZUAARDMSA-N 351.402 3.624 30 1 FHEF Cc1cc(F)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587892569 UCXMQGWOUAUOJE-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587894564 PCQTVECKNCEKDC-UHFFFAOYSA-N 361.203 3.715 30 1 FHEF CCOc1ccc(F)c([C@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1Cl 14943792 CBDHDNQKYMVBTK-AAEUAGOBSA-N 374.803 3.822 30 1 FHEF CC1(C)CN(NC(=O)Nc2cccc(C#N)c2)c2cc(Cl)ccc2O1 1857616228 ZTTFBTLUIYULQB-UHFFFAOYSA-N 356.813 3.926 30 1 FHEF CC(=NN=C1C(=O)Nc2cc(Cl)ccc21)c1cc2ccccc2oc1=O 2356305442 XGYPHJAMVBWLJK-UHFFFAOYSA-N 365.776 3.612 30 1 FHEF O=C1C(c2ccc(F)cc2)=COC12CCN(CCc1ccccc1)CC2 26272104 BZSOPMPZSAMQIF-UHFFFAOYSA-N 351.421 3.843 30 1 FHEF CCC(CC)Nc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1 113411726 BWQIFNWHRPOKHY-INIZCTEOSA-N 364.493 3.544 30 1 FHEF CC(=O)O[C@@H]1CC[C@](C)(CO)[C@@H]2CC=C3C[C@@H](C(C)C)C(=O)C=C3[C@]21C 2356429933 AOAMSSVEGHJUFC-WVCANSMHSA-N 360.494 3.835 30 1 FHEF C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)C(=O)C/C=C(\C)CCC[C@]2(C)O[C@H]2C1 238769967 GOOZFLZWYKPDSF-MVOSTYBPSA-N 364.482 3.500 30 1 FHEF COc1ccccc1C1CCN(c2ccn(CC3CC3)c(=O)c2C#N)CC1 299822207 HRKXHGTUKIVFSS-UHFFFAOYSA-N 363.461 3.523 30 1 FHEF COC(=O)Cc1ccccc1-c1nc2cc(C#N)cc(Br)c2[nH]1 587783268 LEUJDVDDNPBSBG-UHFFFAOYSA-N 370.206 3.580 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS)(C(F)(F)F)N1 587707312 SXYKJUZTHUOZSI-KBUNVGBDSA-N 358.198 3.810 30 1 FHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C#N 587883069 VCVCAGAKNKURJN-UHFFFAOYSA-N 373.239 3.584 30 1 FHEF COC(=O)C(=O)/C=C\c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904142 CLEVRYCJWQPSGU-YFHOEESVSA-N 354.789 3.504 30 1 FHEF CC[C@]1(c2ncnn2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193106 KPGFXJRIMGNYJC-IFMALSPDSA-N 357.461 3.592 30 1 FHEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cccc2ccccc12 4049975 FDEVJHSPEQAARM-UNMCSNQZSA-N 369.424 3.961 30 1 FHEF CC[C@H](C)C(O)=C1C(=O)[C@H](CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C1=O 2356347505 TXIMOSYXHVUECK-GXZWQRSESA-N 362.466 3.625 30 1 FHEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1cc(C)ccc1C 103192990 CYHPJQFTJDXVJS-OGTCDWKQSA-N 354.450 3.678 30 1 FHEF CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2-c2ccccc2)cc1 28883699 YDFIUQYYDIUVBC-UHFFFAOYSA-N 373.384 3.752 30 1 FHEF CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC=C3C=C(C(C)(C)O)C(=O)C(O)=C32)C1(C)C 13480816 FSEFUWQUKRIMQB-ZHRRBRCNSA-N 372.461 3.703 30 1 FHEF biogenic CCCCCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1 43781447 DLRHBYZXPMZRRW-UHFFFAOYSA-N 357.472 3.566 30 1 FHEF O=NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885190 XQLFUCBLRAJOGJ-UHFFFAOYSA-N 361.228 3.970 30 1 FHEF O=c1c2ccccc2nc2n1-c1ccccc1/C2=N/N=C1/C=C(O)CCC1 1772608691 VXDPPBQDEULDSN-ZSEKFNOESA-N 356.385 3.518 30 1 FHEF C=C(C)[C@H](CO)c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2 1857755173 VGRRRJVTFBDYHR-HNNXBMFYSA-N 370.401 3.824 30 1 FHEF CC1=C2C(=NC3=C(C(=O)CCC3)[C@H]2c2ccc(C)o2)N(c2ccccn2)N1 103917669 QYBSHGGWJSRJDD-FQEVSTJZSA-N 360.417 3.785 30 3 FHEF CC1=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)c2ccc(O)cc2)[C@H](C(C)C)[C@H](O)C1 2356674569 NGYZWSYKACZQMP-DOSYZEEDSA-N 374.477 3.838 30 1 FHEF CC[C@@H](C)Nc1ncc(C(=O)N2CCCCC2)c(-c2ccc(C#N)cc2)n1 82160071 BSXYRLKQWGKXRK-OAHLLOKOSA-N 363.465 3.852 30 1 FHEF CSc1ccc(/C=N/NC(=N)N/N=C/c2ccc(SC)cc2)cc1 653745825 ZVJMSKTWEHYLPV-AYKLPDECSA-N 357.508 3.612 30 1 FHEF C=CCc1cccc2nc(Cn3nc(C(F)(F)F)c([N+](=O)[O-])c3C)[nH]c12 587116901 DVRHAZKCFXOWKD-UHFFFAOYSA-N 365.315 3.772 30 1 FHEF Cc1nn(-c2ccccc2)c(Cl)c1[C@@H]1c2c(n[nH]c2C)OC(=N)[C@@H]1C#N 169690826 GKCICFCQPWJTCV-IUODEOHRSA-N 366.812 3.507 30 1 FHEF O=C1N[C@H](c2cncc(C#Cc3cccnc3)c2)[C@@H](c2ccc(F)cc2)O1 139983591 AVGFRDZHGXFJLY-WOJBJXKFSA-N 359.360 3.538 30 1 FHEF C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1/C(=C\OC)C(=O)OC 103901031 TZUGIFAYWNNSAO-ATFUNYTMSA-N 366.461 3.593 30 1 FHEF C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(C)CCCC(C)(C)[C@@H]1[C@@H](O)C3 2356592842 MHLLQZNUUWWGSR-ATTVWMFCSA-N 360.494 3.667 30 1 FHEF COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1 66077935 CLCVVXQYMCREMW-SXGWCWSVSA-N 352.371 3.683 30 1 FHEF O=C1NCC/C(=N\Nc2cccnc2Cl)c2c1[nH]c1ccc(Cl)cc21 70460236 WAWDNROIUWNCQG-FSJBWODESA-N 374.231 3.819 30 1 FHEF N#C[C@@H]1[C@@H](c2ccccc2C2=CCCC2)[C@@H](CO)N1C(=O)NC1CCCC1 95795562 RJHZBFZEBLQHQJ-NJDAHSKKSA-N 365.477 3.558 30 1 FHEF C/C(=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1)c1cccs1 653792911 MAAVYOWNWLFNEW-UNEKJRSWSA-N 374.447 3.512 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(-c2nnc(S)n2C)c1 587918920 NNXGXBODFJUQFM-UHFFFAOYSA-N 371.849 3.538 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccnc(N2CCCCC2)c1C=O 587899913 JTXRIBLRMRBPAZ-UHFFFAOYSA-N 354.837 3.946 30 1 FHEF CC(=O)NCc1cccc(-c2csc(/N=C(\N)Nc3ccccc3)n2)c1 13558338 BMKTUTGMPIGMRD-UHFFFAOYSA-N 365.462 3.505 30 1 FHEF CCC=CC[C@@H](O)C(=O)C=CC=CC=CC=C[C@@H](O)CC=CCCC(=O)O 2356339966 CTWAHHIYDLSAPS-WOJBJXKFSA-N 374.477 3.670 30 1 FHEF C=C1C=CC[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](O)[C@@H]2O 2356637959 MFQMDGWMCMFFMH-SAMRTYOESA-N 360.494 3.545 30 1 FHEF Cc1c([C@](O)(c2cocn2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653876742 YRLFPYJZKJJWEX-LBPRGKRZSA-N 350.218 3.672 30 1 FHEF Cn1ncc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587886914 VEEBCITYLOJGKI-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF CC1=CC(=O)[C@H](c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)C(=O)O1 587101886 RDLZXTHVQFKHLD-FQEVSTJZSA-N 369.376 3.868 30 1 FHEF N#CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587570485 IYKQAAKGRLKIDL-SIKLNZKXSA-N 373.364 3.997 30 1 FHEF Cc1c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)n1C 587748946 BZKJZARKHKNNCZ-XLFHBGCDSA-N 362.246 3.730 30 1 FHEF CCCn1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587890420 FYFCFMNPFNDVKQ-UHFFFAOYSA-N 364.276 3.619 30 1 FHEF COc1ccc(Cl)cc1C#CCc1cc(OC)c(OC)cc1[N+](=O)[O-] 587897968 CCMQTHOWBDWFEX-UHFFFAOYSA-N 361.781 3.868 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(C(F)(F)F)cc1C(=O)O 587914463 GBDVRKSEKTVSLL-UHFFFAOYSA-N 355.699 3.860 30 1 FHEF CC(=NOC(=O)NCCCCNC(=O)NC1CCCCC1)c1ccccc1 2356342499 DISOAQCIBUUPMB-UHFFFAOYSA-N 374.485 3.549 30 1 FHEF COC(=O)[C@@H]1C(=O)C=C(NCCCc2ccccc2)C[C@H]1c1ccccc1 101700399 YINKNZQXXJWVMG-UNMCSNQZSA-N 363.457 3.639 30 1 FHEF C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118921468 RPKPPWOXACKWTL-PZXNFQMSSA-N 360.538 3.978 30 1 FHEF COc1ccc2sc(/C(O)=N/c3nn[nH]n3)c(Oc3ccccc3)c2c1 28022534 FSXREDDGKGXHPR-UHFFFAOYSA-N 367.390 3.852 30 1 FHEF CCCCCCCC[C@@H]1[C@@H]2C=C[C@]3(O)C(C(=O)O)=C[C@H](O)[C@@H]4C[C@@H]1[C@@H]2[C@H]43 2356380073 QDCDHKOPSMMVOJ-JYTZYADYSA-N 360.494 3.538 30 1 FHEF C=C1CC[C@H]2CC[C@@H](OC(=O)CC(C)=C[C@@H](OC(C)=O)C1)C(=O)C2(C)C 2356520150 BNJSOSQFSVHRRK-OKZBNKHCSA-N 362.466 3.912 30 1 FHEF CC(C)N(CCSc1nc(N)c(C#N)c(-c2ccco2)c1C#N)C(C)C 35087244 RCMWRTHDDAKXKS-UHFFFAOYSA-N 369.494 3.878 30 1 FHEF N#Cc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1 72124426 VHKTYLGQJQSOME-UHFFFAOYSA-N 366.471 3.621 30 1 FHEF COc1ccccc1/C=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 98082545 PTLWFFNMLAJXPL-YBFXNURJSA-N 357.387 3.551 30 1 FHEF C[C@H](O)CCC[C@@H](O)/C=C\C1=C(CCCCCCC(=O)O)C(=O)CC1 238767671 DWVUWBBXUQKSAO-FONJURLJSA-N 352.471 3.539 30 1 FHEF COc1c(F)ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1N 587133344 OSJWNZRIBMPFRX-UHFFFAOYSA-N 350.275 3.850 30 1 FHEF C[C@@H](N)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879019 GDJOAJWDEFUQPI-CYBMUJFWSA-N 361.272 3.724 30 1 FHEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12C=CNn1cccc12 963192376 JDAXHYSJWRAWQC-FYYLOGMGSA-N 352.441 3.925 30 1 FHEF CC(=O)OC[C@]1(O)C[C@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 104383559 FCHGRGOUMXZTFS-GELPZEIDSA-N 362.510 3.892 30 1 FHEF in-man C[C@@]1(C(=O)Nc2cccc(C#N)c2)CCN1C(=O)C/C=C/c1ccccc1 61926115 BXUHIBGATUOITQ-OUZREKFBSA-N 359.429 3.591 30 3 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)CCC=C(C)C[C@@H](OC(C)=O)[C@@H]12 2356638545 ISGQPXKSBWMSAH-XRXFAXGQSA-N 374.477 3.790 30 1 FHEF C=C(C)CC[C@H](OC(C)=O)[C@@H](C)[C@@H]1C[C@@H](O)C(=C)[C@@H]2CC=C(C)[C@H]2[C@@H]1O 85601153 LZWRCZZJYFLEDP-HIUGSTHCSA-N 362.510 3.791 30 1 FHEF CCCCNC(=O)c1cnc(N[C@@H](C)CC)nc1-c1ccc(C#N)cc1 82154626 FTKOJAOYOSONOG-AWEZNQCLSA-N 351.454 3.756 30 1 FHEF N#Cc1cccnc1NCc1cccc(-c2nc3cc4cn[nH]c4cc3[nH]2)c1 587229294 DHTIFRSNWIPYCK-UHFFFAOYSA-N 365.400 3.985 30 1 FHEF N#CC[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586590 KTLLDATXDCWZMW-WIYYLYMNSA-N 358.353 3.558 30 1 FHEF COC1C[C@H]2C3/C(=N/Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CCC2(C)[C@@H]3C1 5812692 IYCRBPKMMSFIQU-HSGVHZKPSA-N 374.397 3.742 30 1 FHEF COC1=C/C(=C\Nc2nc3c(s2)CCc2ccc(OC)cc2-3)C=CC1=O 100437208 SNCLOBITEKDZTN-QXMHVHEDSA-N 366.442 3.882 30 3 FHEF CCCNC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575291 JBUYCPLOFVGHLO-YFKPBYRVSA-N 371.146 3.548 30 1 FHEF biogenic COc1cnc(-c2nc3c(Br)cc(C#N)cc3[nH]2)cc1Cl 587064188 DATRIAQQVMIBAH-UHFFFAOYSA-N 363.602 3.921 30 1 FHEF CC[C@H](C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(C)=O 12339892 BOWUKJIOPQOAOT-OAHLLOKOSA-N 358.463 3.989 30 1 FHEF COc1ccccc1/C=C/c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N 200847130 YDFHAOUAESKQSU-VOTSOKGWSA-N 360.369 3.932 30 1 FHEF C=C1CC[C@@H]2[C@H](C)[C@H](OC(C)=O)[C@H](O)C[C@]2(C)[C@H]1CC(=O)c1ccoc1 2356533635 MVRMFJSYFFKXJF-GFAHJZQKSA-N 360.450 3.774 30 1 FHEF CCCCCCCCCCCC[C@@H]1C(=O)O[C@@H](CO)[C@@]12CCC(=O)O2 43598420 LAVVYZYXBINMBD-FUHIMQAGSA-N 354.487 3.907 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(-c2nc(O)[nH]c2O)c1 587902530 XZHCCRYHZZCAGR-UHFFFAOYSA-N 370.792 3.558 30 1 FHEF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587147636 QBLWKSDQKUCKMY-UHFFFAOYSA-N 360.327 3.652 30 1 FHEF COc1ccc(C2(O)C[C@@H]3CC[C@H](C2)N3c2nc(C)cc(C)c2C#N)cc1 13116854 OQMOWRZUGVMVPN-VSOVRNOCSA-N 363.461 3.598 30 3 FHEF CC1=C(O)[C@](C)(Cc2ccc(I)cc2)SC1=O 13553946 LGONZPJEKDSQJF-ZDUSSCGKSA-N 360.216 3.698 30 1 FHEF C=CC[C@@]12C=C(OC)C(=O)C=C1O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 15119338 CMTIOXAVRNUFAG-UBWHGVKJSA-N 356.418 3.971 30 1 FHEF Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1cccnc1)[C@@H](C#N)C(=N)O2 169690849 MMDCAGDFNAUWRM-NVXWUHKLSA-N 363.808 3.870 30 1 FHEF CCCCCCCCCS(=O)(=O)N/N=C\c1cccc([N+](=O)[O-])c1 70725465 WEPPRKDCHDCPTB-VKAVYKQESA-N 355.460 3.599 30 1 FHEF O=C(C(=CNC(=S)c1ccncc1)C(=O)c1ccccc1)c1ccccc1 1911584896 UAZXPDDPEWUVRZ-UHFFFAOYSA-N 372.449 3.996 30 1 FHEF COc1ccc(/C(=N\NC(=S)Nc2ccccc2)c2ccccn2)cc1 95593833 OONUEPFIHHWJQU-FCDQGJHFSA-N 362.458 3.829 30 1 FHEF COC(=O)[C@@]1(C)CC[C@@H]2[C@](C=O)(CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)C1 238754045 BRJKRSBJVXFRHE-PLVDSEAXSA-N 350.499 3.748 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccnc2)N1 587775660 SWUYUMJVSIRKNB-PIGZYNQJSA-N 360.230 3.675 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(NC(=O)OC(C)(C)C)cn1 587913383 RTVBCHOVWQAKCA-UHFFFAOYSA-N 359.813 3.885 30 1 FHEF CCOC(=O)c1cc([N+](=O)[O-])c(C#Cc2cc(Cl)ccc2OC)s1 587918814 JXZZLLMWWAQBJJ-UHFFFAOYSA-N 365.794 3.895 30 1 FHEF C#CCOc1ccc(Cl)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587422351 YPWJZGXKPNBBGM-FOIQADDNSA-N 354.789 3.849 30 1 FHEF CON/C=C(/C)C(=O)c1ccc2c(Br)c(OC)ccc2c1 957571183 XDILKMMTUJRJFW-KTKRTIGZSA-N 350.212 3.848 30 1 FHEF C#CCOc1ccc([C@@H]2c3cc(OC)ccc3CCN2CCCOC)cc1 961319596 JFTVWTXJOLYQKW-HSZRJFAPSA-N 365.473 3.691 30 1 FHEF CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1C1CCCC1 13817261 PIRHQZBLPTUZQI-QFIPXVFZSA-N 371.477 3.993 30 3 FHEF Cc1c2c(c(C)c3c1[C@H](O)c1occ4c1[C@@]3(C)CCC4=O)C(=O)C=CC2=O 166400906 QVTUWSJSEIVUDA-UNMCSNQZSA-N 362.381 3.509 30 1 FHEF COc1cc(Br)c(/C=[N+](\[O-])Cc2ccccc2)cc1OC 66252421 BXTRIBGSHZUIOW-WQRHYEAKSA-N 350.212 3.596 30 1 FHEF O/N=C(\NCc1cccnc1)c1cccnc1Oc1ccc(F)cc1Cl 72182222 ARMMDDOQKZKJSI-UHFFFAOYSA-N 372.787 3.987 30 1 FHEF CCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(C)=C(CC(=O)CCC)C[C@@H]12 238753551 OAXAUYWDGCZYAX-CDXJDZJCSA-N 362.466 3.732 30 1 FHEF CCCc1nc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)nn1-c1ccccc1F 587155303 DLGNBBZSNMKUMV-UHFFFAOYSA-N 371.379 3.646 30 1 FHEF CCn1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C#N 587754765 MMXBYSBZRVLSAR-DYZYQPBXSA-N 362.246 3.905 30 1 FHEF CCOC(=O)[C@]1(c2cccc(C#N)c2)c2c(F)cccc2C[C@@H]2CCCN21 963113585 UTDVAEPYZYUCOY-AVRDEDQJSA-N 364.420 3.525 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC[C@@H](C)F)cc2)cc1 169706333 LPJZEUVEFWWCNL-SJORKVTESA-N 353.437 3.890 30 1 FHEF COc1ccccc1C1=CNN/C1=C1\C=CC(OCc2ccccc2)=CC1=O 100532043 IDVLPBPEQQSILZ-FCDQGJHFSA-N 372.424 3.638 30 3 FHEF CCCCCCC=CCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O 2356709638 NNIVINPZTHXZNK-SFHVURJKSA-N 351.487 3.854 30 1 FHEF C=CCC1=C(O)C(=O)C2=C(C=C[C@@H]3[C@@](C)(CC(=O)O)CCC[C@@]23C)C1=O 2356719479 ZHHBLODQZXYHFQ-XMDBHEJHSA-N 356.418 3.680 30 1 FHEF C=C(O)O[C@@H]1C[C@H](C)[C@]23C=CC(=O)[C@]2(C)[C@@H](OC(=O)C(C)C)C(C)(C)[C@@H]13 2356784407 OMCNUAZNXLCETR-LQUJMHLNSA-N 362.466 3.796 30 1 FHEF CCC(CC)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC#N 82065133 DFRLTVWGBPTLND-SFHVURJKSA-N 357.498 3.549 30 1 FHEF CN(C)C(=O)[C@]1(C#N)CC=C(C(=O)OC(c2ccccc2)c2ccccc2)C1 230515744 OWWKZSKDRAEHHX-HSZRJFAPSA-N 374.440 3.638 30 3 FHEF C=CCc1cccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c12 586921924 HZPWKZYJTLXJLF-UHFFFAOYSA-N 366.486 3.797 30 1 FHEF CC(=O)c1c[nH]c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587890609 OWBUIWJITGWKMD-UHFFFAOYSA-N 363.244 3.543 30 1 FHEF N#Cc1ccc(Nc2nccc([C@@H](NC3CC3)c3ccc(C#N)cc3)n2)cc1 169350604 VYWLYCOJZHRGHV-NRFANRHFSA-N 366.428 3.805 30 1 FHEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@]13O[C@@]14CC=C(C1=CC(=O)OC1)[C@@]4(C)CC[C@H]23 2356584005 QAPFXHNAUGFNJO-HCBCARNTSA-N 370.489 3.685 30 1 FHEF CO/N=C(/CCN1CCN(c2ccccn2)C[C@@H]1C)c1ccc(Cl)cc1 36408297 MLMRVUPVIXISEB-JJXNMMKVSA-N 372.900 3.686 30 1 FHEF C/C(=N/NC(=S)Nc1cccc(-c2nnc(S)o2)c1)c1ccccc1 73196823 TXDVKFMTYFHKLQ-ODLFYWEKSA-N 369.475 3.736 30 1 FHEF COC1=C[C@]2(C=CC1=O)C[C@@H](C)[C@H](C)Cc1cc3c(c(OC)c12)OCO3 34374855 HNPONWCHSOUHHO-ZNLKAECVSA-N 356.418 3.549 30 1 FHEF biogenic O=C1/C(=C/c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21 299860378 JFLDOESXEQQPLB-STZFKDTASA-N 365.429 3.873 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(CCCO)c(OC)cc1OC 587899800 DSWFKCRSDSIMLP-UHFFFAOYSA-N 360.837 3.691 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2cc[nH]c12 587889586 ZXGCUIJOOKRVEP-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF C=CCn1cc([C@H]2c3ccsc3CCN2Cc2cccn2C)c(C)n1 962376338 VYRQJDIYBPDTRU-HXUWFJFHSA-N 352.507 3.925 30 1 FHEF C=C1C2=C(C(=O)C(OC)=C(C(C)C)C2=O)[C@@]2(C)CCC[C@@](C)(C(=O)OC)[C@H]12 1772583907 UNOTVUBRGIZJCJ-CEMLEFRQSA-N 372.461 3.547 30 1 FHEF C=CCN1c2cc(Cl)ccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F 14943934 AQUYKXWFJMCWFW-MRXNPFEDSA-N 354.759 3.999 30 1 FHEF O[C@@H](CO/N=C(\Cl)c1cc2ccccc2s1)CN1CCCCC1 43078659 JVFLMZQNUVLUAO-RMYFCYLKSA-N 352.887 3.665 30 1 FHEF C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(F)cc2)[C@H]1n1ccnc1 66112717 CAINVOZRSZNEJY-VKJLSQKXSA-N 351.381 3.965 30 1 FHEF Cc1cc2c(cc1Br)NC(=O)/C2=C1\Nc2ccccc2C1=O 100374892 OHTVQVFZQAFWDU-PFONDFGASA-N 355.191 3.729 30 1 FHEF CCOC(=O)C(=O)CC(=O)/C=C/c1cn(-c2ccccc2)c2ccccc12 103162977 OSBSFLNGSXWVRF-OUKQBFOZSA-N 361.397 3.735 30 1 FHEF CC(C)[C@@H]1[C@@H](OC(=O)c2ccc(O)cc2)C[C@](C)(O)C[C@@H]2[C@@H]3O[C@]3(C)C[C@H]21 238734767 OAAGMUNVGZQOOT-VFJSLWSUSA-N 374.477 3.528 30 1 FHEF Cc1ccccc1[C@@]1(C=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604583 XDXSFSUNXXNHRM-SIKLNZKXSA-N 360.365 3.757 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(O)ncc(Br)c1C 587903450 RORBFQHDIMZUTH-UHFFFAOYSA-N 352.615 3.920 30 1 FHEF COc1ccc(C(=O)NO)cc1NC(=O)c1cccc(-c2ccccc2)c1 653841648 KQAHKTLUWYOFMM-UHFFFAOYSA-N 362.385 3.734 30 1 FHEF C#CCn1cccc1[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962623543 CZJLDEOFPKHFIW-RCZVLFRGSA-N 367.496 3.958 30 1 FHEF C=C1C=CO[C@H]1OC(=O)C=C(C)CCC=C(C)C[C@]1(OC)C=C(C)C(=O)O1 2356495308 OKSRMFTZKNHFJD-LEWJYISDSA-N 374.433 3.865 30 1 FHEF C[C@@H](CCC[C@@H](C)C(=O)O)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@H](O)CC3 2356620353 ODMZDQKUHYGKKN-MPGSHLCKSA-N 362.466 3.617 30 1 FHEF C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12 71280695 GHYHCRPMRUPLNK-UHFFFAOYSA-N 363.446 3.687 30 1 FHEF COc1ccc([C@H](C)c2ccc3c(c2)c(C=NN)cn3C)c(OC)c1OC 299844935 UTDGFLNCDUZPRP-CYBMUJFWSA-N 367.449 3.649 30 1 FHEF Cc1cc(=O)oc2c(OCC(=O)c3coc4cc(C#N)ccc34)cccc12 587279164 OPFQBTFUUCEXFP-UHFFFAOYSA-N 359.337 3.981 30 1 FHEF N#Cc1ccc(OCc2ccsc2)cc1O[C@H](C(=O)O)c1ccoc1 13558025 LDZMHMVIHUHHKB-KRWDZBQOSA-N 355.371 3.996 30 1 FHEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1C1CCCC1 13817257 PIRHQZBLPTUZQI-JOCHJYFZSA-N 371.477 3.993 30 3 FHEF CCC=CC[C@H](O)[C@H](O)C=CC=CC=CC=CC(=O)CC=CCCC(=O)O 2356340006 FFBDGMOHDOFVHM-LEWJYISDSA-N 374.477 3.670 30 1 FHEF O=C(/C=C/c1cccc(OC[C@H](O)CN2CCCCC2)c1)c1ccccc1 28890996 ROZJLNWCGKPALZ-JNCYCUAHSA-N 365.473 3.808 30 1 FHEF Cc1ccc(CNc2nc(C#N)nc3c2NCN3Cc2ccccc2)cc1 40429372 PSRUZLYRBUBHQB-UHFFFAOYSA-N 356.433 3.658 30 1 FHEF CC(=O)O[C@H]1C=C[C@]2(C1)c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963199309 XNZHHXYIAAENSW-PMVMPFDFSA-N 358.441 3.896 30 1 FHEF N#C[C@H](C(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)C1CC1 13760295 VMPYCTXJHYSIRH-KRWDZBQOSA-N 366.804 3.628 30 1 FHEF Cn1ccn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2c1=O 28571936 WDBBCFFNOHDOBT-UHFFFAOYSA-N 362.339 3.517 30 1 FHEF C[C@@H]1CCCC=CC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CC(=O)O1 2356334947 QEYDBBDMWLUESL-MRVPVSSYSA-N 359.205 3.802 30 1 FHEF CC(=O)[C@@H]1CC(CO)=CC[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@@]2(C)O[C@H]12 2356800124 PRQIBCMOIZJVAQ-RNWQKYJXSA-N 360.494 3.774 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(F)c1 587894224 DRGDUMKINIFLPR-UHFFFAOYSA-N 354.183 3.982 30 1 FHEF C[C@]12CC[C@@H]3c4ccc(CS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@H]2C=O 169726519 OBQOCHNMWFRKOS-FAJAVTLNSA-N 362.491 3.746 30 1 FHEF CN(C)CC/N=C/c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 13491706 TVGJUODSWIYITQ-KZXAXNLISA-N 370.537 3.590 30 1 FHEF O=C(Nc1nccs1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573605 XGHKJOULQOEWLB-UHFFFAOYSA-N 361.189 3.690 30 1 FHEF biogenic COc1ccc(Oc2ncccc2/C(=N/O)N2C[C@@H](C)C[C@@H](C)C2)cc1 72103848 TWYHBRAPPFXPAS-XFTYPWRXSA-N 355.438 3.996 30 1 FHEF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C#N 587574225 WFTIDOILRYFBAM-UGKGYDQZSA-N 373.364 3.975 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2ccncc2)N1 587777426 HRGHUGPCRBDSIQ-OVWKYPIYSA-N 363.230 3.541 30 1 FHEF C=C(C)c1cn2c(CN3CCOCC3)c(-c3ccc(Cl)cc3)nc2cn1 1857766461 MXOQUVLAYXDMLE-UHFFFAOYSA-N 368.868 3.915 30 1 FHEF O=C1/C(=C/c2ccc(Cl)cc2Cl)NS(=O)(=O)c2ccccc21 1857773518 WBYYNLCDISKIDT-QPEQYQDCSA-N 354.214 3.509 30 1 FHEF COC(=O)[C@]1(C)CC[C@@H]2[C@](C=O)(CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1 2356504004 BRJKRSBJVXFRHE-DLYZGYNQSA-N 350.499 3.748 30 1 FHEF CC[C@](C)(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 13806673 PMELCRDEYCUFNB-NRFANRHFSA-N 363.465 3.532 30 1 FHEF C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCc3ccccc3F)[C@@H]2CC1 40410520 SCORIUASIYNFGF-AEMPZEHUSA-N 373.468 3.751 30 1 FHEF CCN(CC)CC#Cc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2 63298400 NLDZIKOJZCTRAZ-UHFFFAOYSA-N 367.456 3.608 30 1 FHEF N#Cc1cccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3)C2)c1 96907619 XTKHMNLYSHBYFF-INIZCTEOSA-N 367.836 3.703 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(Oc3ccccc3)nc2)cc1 113412058 WEEQFCBVUIVALD-KRWDZBQOSA-N 371.440 3.736 30 1 FHEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(OC(F)F)cc1)[C@@H](C2)C3=O 587424796 VHGVQGKDIGATQR-YWZLYKJASA-N 371.339 3.853 30 1 FHEF C=CCOc1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)nn1C 587514579 HEBBGIDQQPNCCU-SFHVURJKSA-N 352.434 3.879 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccncc2n1 587889699 ULBYQTOAFAOFJP-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF COc1ccc(/C=N/Nc2ccc(-c3ccccc3OC)nn2)c(OC)c1 653799361 PPNDSUXAKPKZFU-FYJGNVAPSA-N 364.405 3.615 30 1 FHEF CC=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)OC(C)=O)C2(C)C)CC1=O 2356464499 LTNDZDRYUXNFCU-UHOSZYNNSA-N 360.450 3.893 30 1 FHEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1 2356842152 MLHSCWMZIGULLI-DVOMOZLQSA-N 352.356 3.598 30 1 FHEF CCCCCC=CC(=O)C[C@@H](O)CCc1cc(OC)c(O)c(OC)c1 2356542802 AFQTXIWMOYRWSJ-KRWDZBQOSA-N 350.455 3.799 30 1 FHEF N#Cc1ccc2[nH]cc(-c3csc(/N=C(\N)NCc4ccccc4)n3)c2c1 27628112 LBLLXFXWTKKBJK-UHFFFAOYSA-N 372.457 3.899 30 1 FHEF CCCCCCCCCOc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1 43362139 WMNUBZXPBYVZTC-JKSUJKDBSA-N 362.474 3.626 30 1 FHEF C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2[C@@H](OC(C)=O)[C@@H]1O 238749992 XRUZTSUOYFFTBZ-GGSHRYBCSA-N 364.526 3.849 30 1 FHEF C#CCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Cl 587420332 IBJXYPSMXLUKAR-VLIAUNLRSA-N 354.789 3.849 30 1 FHEF Cc1cc(C#N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1C 587889929 GJOUSECYPDHPCH-UHFFFAOYSA-N 372.255 3.587 30 1 FHEF N#Cc1cc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2cc1C#N 587120811 WJEMBKXYSYAEIU-UHFFFAOYSA-N 352.279 3.868 30 1 FHEF COc1cc(/C=C/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 13377933 JUDCTVXWYFNGQQ-FQXJPFFWSA-N 352.386 3.967 30 1 FHEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC/C(=C/CO)CO 13780206 ZNVMCCVYWCQYIP-NEARVRIESA-N 350.499 3.630 30 1 FHEF CCCCCCCCc1ccc2nc([C@H](N)COP(=O)(O)O)[nH]c2c1 38149378 FZEKCWYSFVMPDZ-CQSZACIVSA-N 369.402 3.575 30 1 FHEF Cc1cn([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c(-c2ccccc2)n1 40872365 YMPLHFGZNFZQLU-UXHICEINSA-N 359.429 3.852 30 1 FHEF CC(C)Oc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cn1 169706169 NWUBACHYEGKAHT-KRWDZBQOSA-N 362.473 3.726 30 1 FHEF N#Cc1ccccc1SCc1nc2ccc(CN3CCOCC3)cc2[nH]1 586964745 LGROXWNYWUTJAN-UHFFFAOYSA-N 364.474 3.559 30 1 FHEF N#C[C@H](F)[C@]1(c2ccco2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558214 VKERPOUTLUOSOM-RIFZZMRRSA-N 365.316 3.704 30 1 FHEF CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN(CC3CC3)C(C)C)[C@@H]2CC1 1857579850 GYCIVXTYNSVPCF-YIUJWAEMSA-N 361.526 3.942 30 1 FHEF N#Cc1ccc(Cn2nc(-c3ccc(F)nc3F)c3ccccc3c2=O)cc1 1911574383 WQILCAYZVZUPSH-UHFFFAOYSA-N 374.350 3.657 30 1 FHEF COC(=O)C1=CCC[C@H]2O[C@H]2CCC(C(=O)OC)=CC=C(C(C)C)CC1 2356333086 NJAATXWPYRPTPP-MOPGFXCFSA-N 362.466 3.889 30 1 FHEF C=C1[C@@H]2[C@H](OC)[C@@]3(C(=O)CCc4ccccc4)[C@@H](CCC[C@@]13C)[C@H]2CO 2356368200 MKXQZCOZSZNNSY-JQTDGLIBSA-N 354.490 3.804 30 1 FHEF C=C(CC=CC(C)(C)O)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(C)cc(O)c3[C@@H]21 2356423440 ZOCFYPAYCMVCQS-LYKNXKPOSA-N 358.478 3.980 30 1 FHEF C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@H](O)[C@H]3C(C)=C[C@H](O)[C@@H](C[C@@H]12)C3(C)C 2356738442 OOICAYFWTNSENZ-ZWRIQIKCSA-N 362.510 3.625 30 1 FHEF C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)c3ccc(OC)cc3)cc21 13492246 NMRHFLBCBDWJRZ-HXUWFJFHSA-N 350.418 3.541 30 1 FHEF COc1cc(OCc2nc3cc(C#N)cc(Cl)c3[nH]2)ccc1[N+](=O)[O-] 587263089 LAGIASBEMFLSJE-UHFFFAOYSA-N 358.741 3.584 30 1 FHEF Cc1cccnc1/C=N/NC(=S)NCCc1c[nH]c2ccc(Cl)cc12 1857534909 FZZWNINNSJQTDX-FOKLQQMPSA-N 371.897 3.565 30 1 FHEF CC1=C(CSC(=S)NCc2cccnc2)C(=O)c2ccccc2C1=O 1857751808 MEOBVJPBYWMEBL-UHFFFAOYSA-N 368.483 3.585 30 1 FHEF C=C1CCC(=C(C)C)[C@H]2C=C(C(=O)OC)CCC=C(C(=O)O)[C@H](O)C[C@H]12 1911584291 CUGIPBLERMYTIN-GUDVDZBRSA-N 360.450 3.560 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@@H](OC(C)=O)C=C(C)CC[C@H]12 2356760133 ZABQXTXMKPWJCW-PLACYPQZSA-N 374.477 3.790 30 1 FHEF COC1=CC(=O)[C@@H]2O[C@]3(C[C@@H]2C1=O)C(C)=CC[C@@H]1C(C)(C)CCC[C@]13C 2356798155 OYCWIIWBKSTYNN-LRWAAEEVSA-N 358.478 3.995 30 1 FHEF C#CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1OC 45335521 GSEXYCOBDQEKGG-UXBLZVDNSA-N 352.386 3.621 30 1 FHEF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H](O)[C@@H](C(C)C)[C@H](OC(=O)c2ccc(O)cc2)C1 238779866 TUSFMTSATFETGD-PSYXKDAKSA-N 374.477 3.838 30 1 FHEF COC(=O)C1=CCC[C@@H]([C@H]2C[C@H](c3ccoc3)OC2=O)[C@@]1(C)/C=C/C(C)=O 238787083 KASAJEQXJLJBMW-ASNRFOLXSA-N 372.417 3.545 30 1 FHEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]3CC[C@@]4(CCC(=O)O4)[C@@]34CO[C@@H](C4)[C@@]12F 1857579402 SAKSIVSPCSOXMD-PMRACLFGSA-N 374.452 3.675 30 1 FHEF N#CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4207530 JPWHNBOUELZDCP-ZBFHGGJFSA-N 359.838 3.523 30 1 FHEF C=CCNC(=O)[C@@](C)(C(C)C)N(C(=O)c1cccnc1)C1CCCCC1 28953336 BOQWBRHIGXGDPC-OAQYLSRUSA-N 357.498 3.573 30 1 FHEF CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1NC(C)=O 36351954 INZGNWFXQYWYIL-UHFFFAOYSA-N 350.459 3.726 30 1 FHEF COc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 45319052 KXRKQACOTJQHKS-KGENOOAVSA-N 367.430 3.642 30 1 FHEF Cc1c(Cc2c(F)cccc2F)nc(Nc2ccc(C#N)cc2)[nH]c1=O 73314541 BZWQMEOFKZOUBO-UHFFFAOYSA-N 352.344 3.563 30 1 FHEF N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(Cl)cc1 84635861 ZKIFWXXJISFGDP-UHFFFAOYSA-N 371.853 3.562 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2ccccn2)N1 587772843 PDBUOKKGVWSWPO-MOCULFSLSA-N 363.230 3.541 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c1NCC2 587886810 ZKEYMICNWIDPCG-UHFFFAOYSA-N 373.283 3.980 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(Br)c(C(C)=O)n1 587912914 BFXNJIWGPNXQHQ-UHFFFAOYSA-N 365.614 3.504 30 1 FHEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CCC#N)c1ccc(C#N)cc1 963607118 JAIKRVNZIUNIGK-OYHNWAKOSA-N 361.445 3.657 30 1 FHEF CN1CCN(c2ncc(C#Cc3c(F)cccc3F)c3ccccc23)CC1 1857536839 AJBKOYTVXDHUSH-UHFFFAOYSA-N 363.411 3.665 30 1 FHEF C=C[C@]1(C)CCC2=C(C1=O)[C@H](OC(C)=O)C[C@@H]1C(C)(C)CC[C@H](O)[C@]21C 2356411008 GPIKUVRBCBZGET-DEXZHOSCSA-N 360.494 3.977 30 1 FHEF CC(C)=CCCC(C)=CCCC(C)=CC[C@]12O[C@H]1[C@@H](O)C(CO)=CC2=O 2356508701 NXKIAZOEVGWPKT-FDFHNCONSA-N 360.494 3.796 30 1 FHEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CC[C@@H]2CCCN[C@H]2C1 2356353142 IXLSMZJFEGWTTO-LKPASEQESA-N 370.581 3.926 30 1 FHEF C=C(C(=O)c1ccc(OC)cc1)[C@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1 299861152 KPIARILIRCMATM-IBGZPJMESA-N 355.346 3.647 30 1 FHEF O=C1C(O)=C([C@@H](NCc2ccccc2)c2ccccn2)C(=O)c2ccccc21 653857458 BMZQEWMGLOSUOR-FQEVSTJZSA-N 370.408 3.804 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(S(C)(=O)=O)c(Cl)c1 587917312 GYDOUFXTHBYZQN-UHFFFAOYSA-N 355.242 3.805 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cccnc2)([C@@H](C)C#N)N1 587773029 HGJNHLJFORSNJR-VNBZBWLYSA-N 374.257 3.921 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1NN 587901317 ZAPSPZPEYSTACM-UHFFFAOYSA-N 351.631 3.797 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(OCCCN(C)C)c(N)c1 587902085 JBUHALLKFIRLKB-UHFFFAOYSA-N 358.869 3.661 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)n(-c2ccc(C)cc2)n1 587913025 FLGGBOMIUSNDTM-UHFFFAOYSA-N 366.804 3.941 30 1 FHEF O=C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1C#Cc1ccccc1 13441378 GAKMLZIIDRDDBP-JOCHJYFZSA-N 353.421 3.626 30 1 FHEF C=CC[N+](C)(C)c1ccc(OCC(=O)c2ccc(OC)c(OC)c2)cc1 13586891 MLDPWYNAHSSJAE-UHFFFAOYSA-N 356.442 3.718 30 1 FHEF Cn1cc(C(=O)CCCCCCc2ccccc2)cc1/C=C/C(=O)NO 13559558 WZNNDRSEZHZWDK-BUHFOSPRSA-N 354.450 3.920 30 1 FHEF C=C(C)[C@H]1CCC2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C(=O)OC)c(o3)C1)OC2=O 13822116 PPHCYWKQJLNLQQ-TVVYHTAVSA-N 372.417 3.667 30 1 FHEF CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2 28563968 VBKBVALDNMYEBZ-PKTZIBPZSA-N 353.506 3.569 30 1 FHEF C#CCn1c(Cc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3 49110275 YRLCPWQSAKTTCE-UHFFFAOYSA-N 352.434 3.700 30 1 FHEF CC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)c(C(F)(F)F)n3)ccc21 116763270 LHKKQCDIOPSGRM-UHFFFAOYSA-N 362.311 3.997 30 1 FHEF COc1cccc(-n2ncc3c(NN=Cc4ccc(C)cc4)ncnc32)c1 254156538 QRNLICFNSFQHBO-UHFFFAOYSA-N 358.405 3.579 30 1 FHEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587893948 LBOMTTOHBGYCAQ-UHFFFAOYSA-N 364.203 3.655 30 1 FHEF COc1ccc(Cl)cc1C#CCc1ccc(Cl)cc1S(C)(=O)=O 587917644 OYFPMDWJWMGVKR-UHFFFAOYSA-N 369.269 4.000 30 1 FHEF C=C1CC[C@H]2[C@@](C)(C[C@@H](O)C[C@@]2(C)C(=O)O)[C@H]1CCC(C)=CC(=O)O 2356348794 GKBWOXATOXYNRG-BROHORATSA-N 350.455 3.632 30 1 FHEF N#CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 4207529 JPWHNBOUELZDCP-GDBMZVCRSA-N 359.838 3.523 30 1 FHEF C=CCN1CCN(c2nc3ccc(C(F)(F)F)cc3n3cccc23)CC1 27204471 ASPFCQUMTRKZNV-UHFFFAOYSA-N 360.383 3.814 30 1 FHEF COc1cc2c(cc1OC)C(=O)N1C=C(C#Cc3ccccc3)C[C@H]1C=N2 28379554 QTKDUWXSJJVFGW-KRWDZBQOSA-N 358.397 3.570 30 1 FHEF C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](O)C1)N(CC)C3=O 28971363 QVSCVFBZASTJAJ-ZFZHFZBNSA-N 359.510 3.707 30 1 FHEF O/N=C(/c1cccnc1OCc1ccccc1F)N1Cc2ccccc2C1 72185135 NGLIRFILAQKEFO-GFMRDNFCSA-N 363.392 3.951 30 1 FHEF Cn1cnc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587889552 ZFPUTCYUKIYLLO-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(C)n1 587911446 HSVMESIGQPTJQA-UHFFFAOYSA-N 352.615 3.920 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)C[C@H](O)C[C@]2(C)[C@H]1CCC(C)=CC(=O)O 2356348796 GKBWOXATOXYNRG-OPOMMLRYSA-N 350.455 3.632 30 1 FHEF C=CCn1c(O)c(/N=N/C(=O)CNC(=O)c2cccs2)c2ccccc21 101703742 OOAOJZZXRBJNFG-QZQOTICOSA-N 368.418 3.635 30 1 FHEF COc1ccccc1N1CCN(CC/C(=N/O)c2cc(C)sc2C)CC1 100890924 XUCDKYNDDOUUDO-UZYVYHOESA-N 373.522 3.764 30 1 FHEF CC(=O)O[C@@H]1CC[C@](C)(CO)[C@@H]2CC=C3C[C@H](C(C)C)C(=O)C=C3[C@]21C 2356429928 AOAMSSVEGHJUFC-CHKJKVEQSA-N 360.494 3.835 30 1 FHEF CC1=C[C@@H]2C3=C(OC(C)(C)[C@H]2CC1)C(=O)c1c(cc(O)c(C)c1O)C3=O 100305055 GTEXXGIEZVKSLH-AAEUAGOBSA-N 354.402 3.821 30 1 FHEF biogenic,in-vitro C=CC1=C(C)C(=O)C=C2[C@@]3(OCC)C=CC(=O)C(C)=C3CC[C@]21OCC 2382219839 XTEMPHKCHOVAKD-FGZHOGPDSA-N 354.446 3.798 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(=O)C=C2Cl)N1 587703061 FKPQNSVNANMTMR-ANRSDYALSA-N 356.622 3.579 30 1 FHEF CC(=O)OC[C@]1(O)C[C@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@H]1C3 5857222 FCHGRGOUMXZTFS-LRYHQZJGSA-N 362.510 3.892 30 1 FHEF endogenous,in-man C/C=C/CCC(=O)O[C@H]1C=CC2=CC(=O)/C(=C(\C)C(=O)O)C[C@]2(C)[C@H]1C 1857597908 RYRWDTCJZOGBTD-CQQVTTSESA-N 358.434 3.767 30 1 FHEF C=CCc1ccc(OCc2cn(Cc3ccc(F)c(F)c3)nn2)c(OC)c1 1857634018 KLCRQWJJTSJDJG-UHFFFAOYSA-N 371.387 3.921 30 1 FHEF CCOC(=O)c1c(NC(=O)c2ccccc2)c(C#N)c2n1CCCCC2 1859883 WVDUPAGTVPRCFB-UHFFFAOYSA-N 351.406 3.515 30 1 FHEF CC1(C)Cc2c(nn(-c3cccc(Oc4ccccc4)c3)c(=N)c2C#N)CO1 169730344 FIVDJAXNAHPXQB-UHFFFAOYSA-N 372.428 3.867 30 1 FHEF C#CCN(C)[C@H](C)Cc1ccc(NCc2cc(N(C)C)ccc2O)cc1 473135409 OWKHVJSXKXDNQV-QGZVFWFLSA-N 351.494 3.566 30 1 FHEF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 586915299 CHBSXCVISRRPED-HXPMCKFVSA-N 366.808 3.699 30 1 FHEF CCCCC[C@H](O)C=C[C@@H](C=O)[C@H](CC=CCCCC(=O)O)C(C)=O 2356428057 WJWAORNTZNRHBP-GBESFXJTSA-N 352.471 3.705 30 1 FHEF CO/N=C(/Cn1c(=O)ccc2ccccc21)c1ccc(N2CCCC2)cc1 28333809 PUHJMFLKLGSIPK-ATJXCDBQSA-N 361.445 3.652 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)CCC=C(C)C[C@@H](O)[C@H]12 2356740651 ZDQJJRBIBRHMDH-NCYKPQTJSA-N 374.477 3.790 30 1 FHEF C[C@H](Nc1nc(C#N)nc2c1NCN2Cc1ccccc1)c1ccccc1 40874973 ILEDUECFJULFFI-HNNXBMFYSA-N 356.433 3.911 30 1 FHEF C=C1C(=O)[C@]23C[C@H]1CC(=O)[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1[C@@H](OC(C)=O)C3 95911612 FAFVHJKRCNMFQG-JPGCNHDSSA-N 358.478 3.875 30 1 FHEF biogenic,in-vitro Cn1nc(C(F)(F)F)c(Cl)c1C(=O)c1coc2cc(C#N)ccc12 587277843 FYNONIRRXZVZRT-UHFFFAOYSA-N 353.687 3.941 30 1 FHEF COc1ccc(Cl)cc1C#C/C=C1/Nc2cc(F)ccc2N(C)C1=O 587916427 KIVOJQGWKKQANN-PJQLUOCWSA-N 356.784 3.812 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(-n2nc(C)c(C#N)c2N)c1 587905345 RHUNMDSAFNJRDH-UHFFFAOYSA-N 362.820 3.696 30 1 FHEF CCCCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F 14949799 YCUWWVCIAJSIKD-NUGSKGIGSA-N 357.389 3.931 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)N1CCC(=O)C=C1CC3 101482343 VDSGBEQOCPXWBU-SVMVAKDDSA-N 356.510 3.934 30 1 FHEF C=CCN(/N=C/c1ccccc1OC)c1nc2ccccc2n(CC=C)c1=O 66101924 GXUSZBCNMCSNFP-XQNSMLJCSA-N 374.444 3.618 30 1 FHEF C[C@H]1C[C@H](C)CN(/C(=N\O)c2cccnc2OCc2ccccc2F)C1 72101579 DQTULFNFKILQSI-WFJSBRMJSA-N 357.429 3.913 30 1 FHEF Clc1ncc2nc(CCCCCC#CCO[C@H]3CCCCO3)nc-2[nH]1 586908918 CRHGVUNMTSMBLA-MRXNPFEDSA-N 362.861 3.607 30 1 FHEF CCc1ccc([C@]2(CC#N)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963609470 NJCQUQUSPCPBEH-NYHFZMIOSA-N 350.462 3.958 30 1 FHEF S=C(NCCc1c[nH]c2ccccc12)N/N=C/c1ccc(Cl)cc1 1857552453 ZLGUHYUIQUSNOA-SSDVNMTOSA-N 356.882 3.862 30 1 FHEF C=C(C(=O)OC)[C@H]1CC[C@](C)(O)C(=O)CCC(C)=CCC[C@]2(C)O[C@@H]2C1 1857579913 ODXYURWJQNZDAO-OFCAXSSNSA-N 364.482 3.500 30 1 FHEF C=CCn1c(-c2ccccc2Cl)nn([C@H]2CC[C@@H]3OC[C@@H]2O3)c1=S 100123029 NSQTYYBKUNIREJ-SOUVJXGZSA-N 363.870 3.997 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C=C1O[C@H](Cc1ccc3c(c1)OCO3)[C@H]2C 2356423989 NCVHFCDNGBVWBR-QKAVXHIFSA-N 354.402 3.552 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(CN3CCCC3)cc2)cc1 113412162 TXXLMYLGFJRAME-IBGZPJMESA-N 360.501 3.749 30 1 FHEF O=S(=O)(CC#CCCCCCC#CCO)c1ccc2ccccc2c1 26670568 UHIGAAAONRFUSM-UHFFFAOYSA-N 354.471 3.563 30 1 FHEF C=C[C@](O)(CO)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]21C 2356463769 LIYSEHWQJCEWNH-CXUGJCBMSA-N 350.499 3.628 30 1 FHEF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356594952 NDAJKZJCHFSTHB-OOGXMYNLSA-N 374.477 3.624 30 1 FHEF COc1cc2c(c(O)c1C(=O)C=Cc1ccccc1)[C@H]1O[C@H]1C(C)(C)O2 2356781623 BMZJUVJQWXFIKC-WOJBJXKFSA-N 352.386 3.908 30 1 FHEF Cc1ccc([C@@]2(COC(=O)c3ccccc3)CO2)c(OC(=O)C(C)C)c1 2041399 FJLQUQYSVZGXDR-OAQYLSRUSA-N 354.402 3.639 30 1 FHEF biogenic COC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 34950399 HJPMTDNGLRNDJA-ZVXCBTRXSA-N 372.505 3.690 30 1 FHEF C=CC(C)(C)c1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)c(O)c1)O2 15120981 BDPWAJXXQWRYNV-OAHLLOKOSA-N 356.374 3.679 30 1 FHEF biogenic C=C1[C@@H](O)[C@@](C)(/C=C/C(=O)O)[C@H]2C(C)=C[C@@]3(C)[C@@H](/C(C)=C\C)O[C@@H]1[C@@]23C 238768503 KGHZJTNBQYMYSR-KIMKDBTQSA-N 358.478 3.887 30 1 FHEF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C(O)=C1C(C)(C)C(=O)CC[C@@]12C 85925688 UYPGKYJDNWAADH-OAQYLSRUSA-N 374.433 3.885 30 1 FHEF biogenic C/C(=N\NC(=S)Nc1ccccc1Br)c1ncccc1C 2382218304 XYBUESYYXJGBNE-YBFXNURJSA-N 363.284 3.863 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cncc(Br)c1)O2 587370589 GQZBIKXSPBLOQE-QGZVFWFLSA-N 372.222 3.509 30 1 FHEF C=CCO[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587357904 WNXXUFIAZOAZRL-SBHAEUEKSA-N 354.377 3.994 30 1 FHEF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC#N)c(OC)c1)CC2=O 587469784 PNYMGMMLITUHTL-IBGZPJMESA-N 367.401 3.962 30 1 FHEF COc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893756 BRDQOFZHCCRCGL-UHFFFAOYSA-N 366.219 3.852 30 1 FHEF Cc1nn(-c2ccccc2)c(C)c1C(=O)ONC(=N)c1cccc(Cl)c1 1857586336 FSWMOPGXAGBCRV-UHFFFAOYSA-N 368.824 3.830 30 1 FHEF CCCCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC 59786511 AMIKPLQPRZKGPT-ACCUITESSA-N 372.513 3.677 30 1 FHEF COc1cc2c(c(OC)c1OC)C(=O)/C(=C/c1cc(C)c(O)c(C)c1)C2 27553352 SYCQOJMQHHJXJO-OVCLIPMQSA-N 354.402 3.857 30 1 FHEF C/N=C(\N)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl 27408165 SCPHQDUXFZUDDS-UHFFFAOYSA-N 361.236 3.663 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc([N+](=O)[O-])c(Br)c1 587903784 YWGDRSZIGONFJS-UHFFFAOYSA-N 367.586 3.814 30 1 FHEF N#Cc1cc2nc(-c3cc(Br)cc(C=O)c3)[nH]c2cc1C#N 586982248 JCMPYONGVRFMEI-UHFFFAOYSA-N 351.163 3.548 30 1 FHEF C#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894459 KYNADNDBSOAFDZ-UHFFFAOYSA-N 360.215 3.824 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(NCc2ccco2)c(N)c1 587909137 KFOSCEYJPSDQFZ-UHFFFAOYSA-N 353.809 3.931 30 1 FHEF N#Cc1cc(Br)c2[nH]c(/C=C3/OC(=O)c4ccccc43)nc2c1 586906104 JHIOYKUTSWSHEQ-VGOFMYFVSA-N 366.174 3.866 30 1 FHEF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OC(C)(C)C)[C@@H]1c1cccc(C#N)c1 169723946 AJLYDZZHNLRESQ-FUHWJXTLSA-N 368.433 3.521 30 1 FHEF CC(C)c1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCC#N)cc1 4049605 CEVGSUHOVUBLEC-TZIWHRDSSA-N 361.445 3.932 30 1 FHEF CC/N=c1\c(N/C(O)=N/c2ccc(F)cc2F)c(O)oc2ccccc12 103683852 HXDVQPSABMYRBJ-QNGOZBTKSA-N 359.332 3.995 30 1 FHEF COC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C1 28567265 NMAMOKPJOOMLDX-SUSHZZKVSA-N 362.422 3.662 30 1 FHEF COC(=O)C1=CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)C1 2356518402 OWHOHGUNUYXGTA-DAYGRLMNSA-N 364.482 3.692 30 1 FHEF CC(=O)OCC(=CC(=O)O)CC[C@@H]1C(=O)C=C[C@@H]2C(C)(C)CCC[C@]12C 2356694954 OIBHYUYKCMPFJH-HGHGUNKESA-N 362.466 3.928 30 1 FHEF Cc1c(C#N)c(-c2ccc(C#N)cc2)cn1Cc1cnc(Cl)c(CO)c1 82158274 PGVYHCQLTIGGKD-UHFFFAOYSA-N 362.820 3.796 30 1 FHEF COC1=C2C(C)(C)CCC[C@]2(C)c2c(c(O)c3cc(CO)oc3c2O)C1=O 238787481 NACRXNVQZBIWKS-OAQYLSRUSA-N 372.417 3.901 30 1 FHEF C=C[C@]1(C)C[C@@H](O)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1OC(C)=O 238778102 OZOJWAKLTZBJIF-KYFPHLKFSA-N 362.510 3.913 30 1 FHEF CCCC1=C[C@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C 79247701 SLMFJWTXIZCNBN-SKOKVVANSA-N 358.434 3.990 30 1 FHEF biogenic CON=C(c1ccon1)c1ccccc1COc1ccccc1[N+](=O)[O-] 472780209 GASWDFFKACJMRN-UHFFFAOYSA-N 353.334 3.561 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2nc(O)cc(C(=O)O)c2c1 587909087 PWKTZLKXWJIFAQ-UHFFFAOYSA-N 353.761 3.700 30 1 FHEF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H]3O[C@@H](CC#N)C[C@H]31)CC2=O 587470353 SRIAZGFNVAKNIE-PHVMSGICSA-N 355.434 3.920 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(F)cc1[N+](=O)[O-] 587915174 JTAUZWQXXAFYLY-UHFFFAOYSA-N 363.728 3.582 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-c2n[nH]c(=N)o2)c(Cl)c1 587902551 YOQPZYFWULLDIM-UHFFFAOYSA-N 360.200 3.864 30 1 FHEF CC1(C)Oc2ccc(C#N)cc2[C@@H](N(Cc2ncc[nH]2)c2ccccc2)[C@@H]1O 13559528 QMCAMGMZXSUQIP-RTWAWAEBSA-N 374.444 3.561 30 1 FHEF COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3C#N)c2)CC1 28137744 ZWXPEPNHGUBVMQ-UHFFFAOYSA-N 372.472 3.680 30 1 FHEF CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@@H]1CCCN(C)C1 34987783 MNJQCCPTABEJKJ-DPCFLFMUSA-N 370.497 3.554 30 1 FHEF COc1ccc(C(=O)/C=C/c2cc(C)c3c(c2)[C@@H]2OC[C@@H](CO3)O2)cc1 102926055 OJELPQXOQSVMRP-ZRPPBLNUSA-N 352.386 3.706 30 1 FHEF CC/N=c1\c(N/C(O)=N/Cc2ccc(F)cc2)c(O)oc2ccccc12 103683931 DOMOPZVXMFKDAK-PGMHBOJBSA-N 355.369 3.724 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C=Cc1ccccc12 587827977 MZOOMQOMXGNVCS-WLRWDXFRSA-N 372.237 3.962 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(C2CCC2)c1 587885570 PDIAGZGTBJDQMR-UHFFFAOYSA-N 362.260 3.625 30 1 FHEF C=CCOc1c(OC)cc2c3c1-c1cc([N+](=O)[O-])ccc1C[C@H]3N(C)CC2 1911581290 PDTYWHFZCLMFSQ-QGZVFWFLSA-N 366.417 3.920 30 1 FHEF CC1=C(O)C(O)=C(c2c(C)cc(C)c(Br)c2C)C(=O)C1=O 103052443 VHNZYWHVMHKOGR-UHFFFAOYSA-N 351.196 3.627 30 1 FHEF CC(C)[C@]1(OC(=O)c2ccc(O)cc2)CC[C@]2(C)C[C@@H]3O[C@]3(C)C[C@@H](O)[C@@H]21 2356600493 NTTYKELPOVZCJR-IQHZCEOMSA-N 374.477 3.672 30 1 FHEF CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1O 36178265 BYMIMTPDQNLDHL-UHFFFAOYSA-N 373.430 3.789 30 1 FHEF COc1cc([C@@H](CC=C(C)C)OC(C)=O)c(OC)c2c1C(=O)C=CC2=O 38244398 WLEJFGDOMNFULT-MRXNPFEDSA-N 358.390 3.600 30 1 FHEF CC1=CC(=O)C(C2CCCCC2)=C/C1=N/OS(=O)(=O)c1ccccc1 198348234 RSMZOLWJZGIWOV-ZZEZOPTASA-N 359.447 3.784 30 1 FHEF COc1ccc(/C=C/C(=O)CCc2ccc(OC)c(OC)c2)cc1OC 45354818 BWABBAUBCCBXSI-WEVVVXLNSA-N 356.418 3.936 30 1 FHEF COc1c(C)c(OC(C)=O)cc(OC(C)=O)c1/C=C/C(=O)c1ccccc1 238742237 BTCFWHNHCQLUFN-ZHACJKMWSA-N 368.385 3.750 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@H]2CCCCNC2=O)cc1 587907204 GYURLXQBCAQVMN-FQEVSTJZSA-N 369.848 3.796 30 1 FHEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc4ncccc4c1)[C@@H](C2)C3=O 587436590 RSMKUESOMWITOF-JTSKRJEESA-N 356.381 3.800 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(F)c([N+](=O)[O-])c1 587914984 GYSBCLFJVJRBIZ-UHFFFAOYSA-N 363.728 3.582 30 1 FHEF C=C(C)C[C@@H](O)C/C(C)=C/COc1c(OC)cc(/C=C/CO)cc1OC 15253853 PIRMSMJKOZAZOF-DCQIGUCDSA-N 362.466 3.752 30 1 FHEF biogenic,in-vitro Cc1occc1C(=O)N=c1[nH]n(Cc2ccc(C#N)cc2)c2ccccc12 1857608171 JDRWOYVGVIYYQX-UHFFFAOYSA-N 356.385 3.532 30 1 FHEF C=CCNC(=O)[C@H](C(C)C)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1 28953022 OVCGPCGNVPDGHY-PXNSSMCTSA-N 365.477 3.612 30 1 FHEF C=C(CC(=O)C(C)=CCC[C@]1(CO)O[C@@H]1CCC(C)=CCO)C(C)C 2356777828 DUJPVMUXBHRTDS-NHCUHLMSSA-N 350.499 3.733 30 1 FHEF N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)c1ccccn1 95896119 VZJYGGMRAJVGFO-FDFHNCONSA-N 373.456 3.532 30 1 FHEF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C#N)cc1[N+](=O)[O-] 587871895 PFHZYOPSALCQFH-UHFFFAOYSA-N 352.325 3.857 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(O)c1F 587894242 DWGSIPROXBSWGX-UHFFFAOYSA-N 370.182 3.688 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2nc[nH]c12 587888687 MJCZWBBPLWTKGY-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF CCC(CC)(CCC#N)[C@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963231986 SNGZSOYRTNGBMO-OALUTQOASA-N 351.450 3.985 30 1 FHEF COC(=O)[C@@H](/C=N/c1ccccc1N)c1ncc(C(F)(F)F)cc1Cl 169691178 SGTNCHPQXYMALC-ATYVMVDZSA-N 371.746 3.995 30 1 FHEF C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)CC[C@H]12 39140099 ZABQXTXMKPWJCW-PMCHORHHSA-N 374.477 3.790 30 1 FHEF O/N=C(/c1ccc(Oc2cc(Cl)ccc2Cl)nc1)N1CCOCC1 72102245 JRYWIHUUVWODMN-SILNSSARSA-N 368.220 3.649 30 1 FHEF CCCCNc1ncc(C(=O)N[C@H](C)CC)c(-c2ccc(C#N)cc2)n1 82158759 UVKORYCVAHDDKN-CQSZACIVSA-N 351.454 3.756 30 1 FHEF CC(C)(O)Cc1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCCCC2)c1 103285596 DFIDHIDWEMCQMU-UHFFFAOYSA-N 364.449 3.804 30 1 FHEF CCc1ncnc(-c2ccc(C(C)(C)C#N)cc2)c1C#Cc1ccc(N)nc1 167257410 NTFJEPLWCCMZBK-UHFFFAOYSA-N 367.456 3.884 30 1 FHEF N#Cc1nccc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)n1 224559814 DHLDBCMRNMXKHH-UHFFFAOYSA-N 362.368 3.586 30 1 FHEF CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cn1 587247895 WXRIWOYFDQPVEI-UHFFFAOYSA-N 354.801 3.530 30 1 FHEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc[nH]c2c1 587888412 HNRKHNHKYPIATD-UHFFFAOYSA-N 372.255 3.767 30 1 FHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccnc1F 587896087 NHMSLPGSUJGKCG-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccccc1C#N 96272413 CWRHLZYFJWDGHH-DNBYOKIBSA-N 363.505 3.812 30 1 FHEF N#Cc1c[nH]c(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)n1 103281335 OVRWOXAUBMLRHV-UHFFFAOYSA-N 364.405 3.508 30 1 FHEF C=C1CC(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1 587656520 MJPZRNGXMFOMRY-UHFFFAOYSA-N 352.340 3.948 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(OC)c([N+](=O)[O-])cc1[N+](=O)[O-] 587900300 KONIWOHGLDAIHA-UHFFFAOYSA-N 362.725 3.573 30 1 FHEF CCOC(=O)c1cn2ccc(C#Cc3cc(Cl)ccc3OC)cc2n1 587912530 JSKSRUKWZPZUOB-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(CN2CCN(C)CC2)c(F)c1 587916637 PUAPEVNQOFWELK-UHFFFAOYSA-N 372.871 3.635 30 1 FHEF O/N=C1/CCc2cc(-c3cn([C@@H]4CCC[C@@H]4O)nc3-c3ccncc3)ccc21 100411197 STYRMQOOVKCOCM-NZJYOYFKSA-N 374.444 3.823 30 1 FHEF CSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1ccc(C#N)cc1 103524257 KDSSRPBFJFUQDK-AWEZNQCLSA-N 364.430 3.990 30 1 FHEF C=C(CCCCC)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1 143967093 JSIYFMCFASVUJH-YTQUADARSA-N 359.466 3.710 30 1 FHEF Cc1cc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)no1 587793834 LNKMBDXHRUGBOW-XXFAHNHDSA-N 364.218 3.576 30 1 FHEF COC(=O)C(=O)/C=C\c1ccccc1C#Cc1cc(Cl)ccc1OC 587901842 WFANHKBZPIMGDQ-LUAWRHEFSA-N 354.789 3.504 30 1 FHEF C[C@H]1CN(c2ccc3cc(C#N)c4nc5ccccc5n4c3c2)C[C@@H](C)N1 1772622202 OYALNFITSOXTJC-GASCZTMLSA-N 355.445 3.699 30 1 FHEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(Cl)nc2)c2ccccc12 1857555838 FUHKXACWJFMNDQ-LPHOPBHVSA-N 368.820 3.501 30 1 FHEF CCCCC[C@H](O)C=C[C@@H](C(C)=O)[C@@H](C=O)CC=CCCCC(=O)O 2356388650 MLLWPVVMXGUOHD-QYZOEREBSA-N 352.471 3.705 30 1 FHEF CC(=O)c1nn(-c2cccc(Br)c2)c(-c2ccco2)c1C#N 987996 YJTRZGLBFFFTPV-UHFFFAOYSA-N 356.179 3.969 30 1 FHEF C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1cccc([N+](=O)[O-])c1 103274948 CAHMIBLSWLKVCC-VXGBXAGGSA-N 366.417 3.788 30 1 FHEF N#CC1(c2cc(CCO)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1 167037911 MTGNUTFABAEBRU-UHFFFAOYSA-N 372.350 3.734 30 1 FHEF CC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C)=CC1=O 587818421 DAZOKQUZVHTMAB-PIGZYNQJSA-N 350.231 3.793 30 1 FHEF C=CCn1cc([C@@H]2c3ccsc3CCN2Cc2cccn2C)c(C)n1 962376336 VYRQJDIYBPDTRU-FQEVSTJZSA-N 352.507 3.925 30 1 FHEF CC=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)C(=O)OC)C2(C)C)CC1=O 2356583382 SHCRDCOTRILILT-JQHSSLGASA-N 360.450 3.545 30 1 FHEF C=C1CC[C@@H]2O[C@]2(C)CC[C@H]2[C@H](CCC=C(C)C(=O)OC)C(=O)OC[C@@H]12 2356767389 CHMJTHCMQMJKCL-ZZAJSIFASA-N 362.466 3.579 30 1 FHEF COC(=O)C1=CCC[C@]2(C)O[C@H]2CCC(C)=C[C@@H]2OC(=O)C(C)=C2CC1 2356441103 FVZTYMRKRHXWEQ-WFXMLNOXSA-N 360.450 3.786 30 1 FHEF Sc1nnc(-c2ccco2)n1/N=C\c1ccc(Br)s1 8577805 GWNFRNHSIOCVTB-MLPAPPSSSA-N 355.242 3.533 30 1 FHEF C=C1C(=O)[C@@]23[C@H]4C=C[C@@H]1[C@H]2OC(C)(C)O[C@@H]3C[C@@H]1[C@@](C)(CO)CCC[C@]14C 71319115 STNIDFQATUJQAD-MXYOHJQGSA-N 372.505 3.643 30 1 FHEF S=C(NCc1cccnc1)N/C(=N/Cc1ccccc1)c1ccccc1 84617121 QURZDSHXOWESNF-UHFFFAOYSA-N 360.486 3.693 30 1 FHEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4[C@@H]4C[C@@H]4[C@@H]3[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 261180659 WAORTEATHIIKSN-JFTAHIHLSA-N 352.474 3.916 30 1 FHEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)C1=O 587038391 GYQHKIOCADBMRR-NSHDSACASA-N 373.331 3.513 30 1 FHEF CCCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(OC)c1 587901249 XEKWLRZFZMOXBY-UHFFFAOYSA-N 357.837 3.897 30 1 FHEF Cc1nc(C)c(/C=C2\CNC/C(=C\c3ccccc3Cl)C2=O)nc1C 1772644393 OUUOLTTYFNEABY-GONBZBRSSA-N 353.853 3.695 30 1 FHEF CC[C@@H](C)C(=O)C1=C(O)[C@@H](CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C1=O 5424425 VISQWZWNDCYFMY-PZPWOCDFSA-N 362.466 3.625 30 1 FHEF endogenous,in-man CCOC(=O)[C@H]1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1 13439622 SWLNWRPERFZMQP-SFHVURJKSA-N 354.381 3.931 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26395265 PSUDAQNIQNWLHN-KGVYPZOGSA-N 372.553 3.770 30 1 FHEF CO/N=C(\CCN1CCN(c2ccccn2)C[C@H]1C)c1ccc(Cl)cc1 36216739 MLMRVUPVIXISEB-IHIJCHFRSA-N 372.900 3.686 30 1 FHEF CC/N=c1\c(/N=C(\O)Nc2ccc(OC)cc2)c(O)oc2ccccc12 103667990 XYZQJVIIISWATK-SILNSSARSA-N 353.378 3.725 30 1 FHEF Cc1ccc(-c2nnc(SCc3nc4ccc(C#N)cc4[nH]3)n2C)cc1 586965361 JPABZMMRXWYIOG-UHFFFAOYSA-N 360.446 3.831 30 1 FHEF C=C(C)CO[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587602526 YLQPYPQUVBNOFK-OPYAIIAOSA-N 352.386 3.848 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cnc1OCC1CC1 587902882 DGLOKVCFTRKHIK-UHFFFAOYSA-N 357.793 3.630 30 1 FHEF CCN(CC)c1nc(C)c([C@@]2(C)NCCc3cc(C)c(F)cc32)cc1C#N 962379977 WPRQSPQZYHVGRT-JOCHJYFZSA-N 366.484 3.965 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CC=C(COC(C)=O)CCC=C(C)CCC=C(C)[C@H]2O 2356490895 YTTIJMUWWAOHLU-HBMCJLEFSA-N 374.477 3.791 30 1 FHEF O=C1N(Cc2ccccc2)[C@H]2C[S@@+]3CCC[C@@H]3[C@@H]2N1Cc1ccccc1 3831582 CHQOEHPMXSHGCL-GQNXPXPTSA-N 365.522 3.656 30 1 FHEF world O=C(O)CCC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N/OCc3ccccc3)[C@H]2C1 26168968 NDDTYLQCRZHAGV-WZWKXRCVSA-N 357.450 3.777 30 1 FHEF CCCCC/C=C\C[C@H](O)/C=C/[C@H](C=O)[C@@H](CCCC(=O)O)C(C)=O 38298338 GBEDJTHHSCZHJV-GQGWQZIRSA-N 352.471 3.705 30 1 FHEF COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@@H]2C#N)cc(OC)c1O 136472942 LJDCFLTXUCFDCB-UGSOOPFHSA-N 368.433 3.750 30 1 FHEF N#Cc1nc(Cl)cc2nc([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c12 587078840 CAGOKUUQUKJISP-LLVKDONJSA-N 371.231 3.860 30 1 FHEF COCCCOc1ccc(C=O)cc1C#Cc1cc(Cl)ccc1OC 587900764 RNVZVHHWTKZIIR-UHFFFAOYSA-N 358.821 3.976 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(C#N)c1 587899700 HVJFEYPZWJVHNH-UHFFFAOYSA-N 361.626 3.965 30 1 FHEF C[C@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883261 CXGXXCUDMNOJBV-ZDUSSCGKSA-N 362.256 3.757 30 1 FHEF Cc1cc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)no1 587793832 LNKMBDXHRUGBOW-FVMDXXJSSA-N 364.218 3.576 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C)c(Br)c[nH]c1=N 587903687 XFBUSTGFIMYMAC-UHFFFAOYSA-N 351.631 3.627 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C=O)c(Br)cn1 587910544 HEWNMBHPKHFSET-UHFFFAOYSA-N 350.599 3.718 30 1 FHEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12[C@H]1C=C[C@H]2C[C@H]1C(=O)O 963196712 XRLZHSAMFXIRFD-SKTMCQNTSA-N 370.452 3.912 30 1 FHEF N#Cc1ccc(OCc2cn(-c3ccc(C#N)c(C(F)(F)F)c3)nn2)cc1 1772597552 RYNNGTXXJKRRML-UHFFFAOYSA-N 369.306 3.608 30 1 FHEF C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 13480683 FAPGBXLHYVKIQO-ZEWGMFERSA-N 356.418 3.766 30 1 FHEF biogenic C=CCNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1 13833878 KFNDCACNUFPHGC-UHFFFAOYSA-N 352.390 3.842 30 1 FHEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)c1ccccn1 95896125 VZJYGGMRAJVGFO-YPAWHYETSA-N 373.456 3.532 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 473244381 JMOVVUIUYILSOJ-KGVYPZOGSA-N 370.537 3.546 30 1 FHEF N#CC[C@]1(c2ccncc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588289 SFARLGBJQKHJIB-GHTZIAJQSA-N 358.353 3.558 30 1 FHEF CC1=CC2(C=C(C)C1=O)N[C@H](C)Cc1cc(Br)c(F)cc12 587819176 HDYAUFPRLDRFIP-LLVKDONJSA-N 350.231 3.793 30 1 FHEF Oc1nnc(Cc2ccc(Cl)cc2)n1N=Cc1c[nH]c2ccccc12 1857607291 NZWNQZXJJFMUPL-UHFFFAOYSA-N 351.797 3.591 30 1 FHEF CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O 2356739706 VTDIGNQWLWNQRQ-XDEPDNQISA-N 374.477 3.505 30 1 FHEF O=C(OCC#CCSc1nnc(-c2cccs2)o1)c1ccc(F)cc1 36381521 DATIAPBYKVSBBH-UHFFFAOYSA-N 374.418 3.890 30 3 FHEF N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2cccnc2)c1=O 3942294 UYJJATPPJOSNFM-UHFFFAOYSA-N 350.381 3.833 30 1 FHEF CCOc1ccc2c(c1)NC(=O)[C@H]([C@H]1OC(c3ccccc3)=CC1=O)S2 102946039 ORVDMFFAKNGAAC-OALUTQOASA-N 367.426 3.507 30 1 FHEF C=CCC1=C[C@@]2(CC=C(C)COC(=O)c3ccccc3)OCOC2=CC1=O 2356526991 RMDWHLAPTSQDKO-JOCHJYFZSA-N 366.413 3.892 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188751 PSUDAQNIQNWLHN-QBDGDHAASA-N 372.553 3.770 30 1 FHEF CCCC[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO 84635320 LPHYIYSLVMHHIT-FPOVZHCZSA-N 357.450 3.685 30 1 FHEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(COC(C)=O)[C@@H]3C[C@H](O)[C@@]2(O)C1 238741940 UJOTWPJLOCOJMW-UNTSUZMJSA-N 364.526 3.850 30 1 FHEF CCOC(=O)c1cn2c(C)c(C#Cc3cc(Cl)ccc3OC)ccc2n1 587912846 ZJRAHADNFVOYCC-UHFFFAOYSA-N 368.820 3.881 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2cccnc12 587888677 MAEWOXZPOSMMRM-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(C(F)(F)F)ccc1C(=O)O 587915009 QDEVHUOGRHEQPS-UHFFFAOYSA-N 355.699 3.860 30 1 FHEF N#Cc1ncc2nc1OCCCCCOc1ccc(Cl)cc1NC(=O)N2 14958164 OIJUFQYEGFLDAZ-UHFFFAOYSA-N 373.800 3.587 30 1 FHEF C[S@](=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)cc1F 79753791 MIOKYXWBJIFUPX-RUZDIDTESA-N 362.397 3.948 30 1 FHEF COc1ccc(/C=C2/C(=O)C[C@]3(c4cccc(O)c4)CCN(C)[C@@H]2C3)cc1 100713409 ABVYYLMONIBFMA-GCQMSHPHSA-N 363.457 3.789 30 1 FHEF CCCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccnc1 104083087 MZZWNUWPVKWQQR-UQNFDQQLSA-N 370.449 3.860 30 1 FHEF C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](OC(C)=O)C1)OC3=O 169489471 MFLZXKVCHASCQI-DYTRAYGWSA-N 374.477 3.973 30 1 FHEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C[C@H](O)/C(C)=C\C(=O)O 238764525 WOWQUELSNFDJRP-RIWWBIFISA-N 350.455 3.632 30 1 FHEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cccc(OC(F)F)c1)[C@@H](C2)C3=O 587423146 RKCDMFPPLYHMSC-YWZLYKJASA-N 371.339 3.853 30 1 FHEF CCOC(=O)C[C@H](N)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904834 YWUZBKSZFZTGPL-SFHVURJKSA-N 357.837 3.701 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cncc(Br)c1OC 587908437 VPBCUAUYBMRVFP-UHFFFAOYSA-N 352.615 3.915 30 1 FHEF COC1=CC(=O)C(O)=C(C[C@@]2(C)[C@H]3CC[C@@]4(CO4)C[C@@]3(C)CC[C@H]2C)C1=O 2356335971 GADBSBRCTMKTAH-PDLXTVHRSA-N 374.477 3.882 30 1 FHEF O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21 26152577 MMCSEDHQQAKWNF-UHFFFAOYSA-N 368.755 3.552 30 1 FHEF O=C1Nc2ccc(Cl)c(O)c2[C@](C#Cc2ccccc2)(C(F)(F)F)N1 26268362 DQXSYOAXKHONNK-MRXNPFEDSA-N 366.726 3.990 30 1 FHEF C=CCNCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 27320069 MEEVQOWLLDMZII-UHFFFAOYSA-N 363.852 3.547 30 1 FHEF COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1 40860462 YYCPXVRHQUEVAW-AWEZNQCLSA-N 358.445 3.780 30 1 FHEF CCOC1=CC2=C3c4ccc(OCC)cc4OC[C@]3(OCC)CC2=CC1=O 45389785 YKHOEFRTHSYUDY-JOCHJYFZSA-N 368.429 3.840 30 1 FHEF N#Cc1ccc(-c2ccc(Oc3cncc(NCCCCO)n3)cc2)cc1 82068686 RPWAKDKPIVXPDQ-UHFFFAOYSA-N 360.417 3.992 30 1 FHEF CCC#CCOC(=O)[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(C)C 82070247 XYVJOMWRRQMDGB-QGZVFWFLSA-N 370.474 3.521 30 1 FHEF C=CCn1c(SCCOC)nc2c(c1=O)C(C)(C)Cc1ccccc1-2 95604694 CUQYUVFMCIQXEP-UHFFFAOYSA-N 356.491 3.669 30 1 FHEF Cc1nc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)ccc1F 96258212 UWNYAFXSMIWCBL-UHFFFAOYSA-N 367.405 3.869 30 1 FHEF C=C1CC[C@H]2[C@H]3Cc4ccc(C(N)=O)c(O)c4[C@@]2(CCN3CC2CCC2)C1 223024508 QTCGTXSVMPVICZ-YYDVJCTNSA-N 366.505 3.516 30 1 FHEF CCO/C=C(/C(C)=O)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598042 SVPWQPXGWBKPPV-IVFJLDLVSA-N 368.385 3.622 30 1 FHEF CC(C)c1c(-c2cccc(OC(F)(F)F)c2)[nH]c2c(C#N)cnn2c1=O 1857611094 VVIDVTNEXASXHT-UHFFFAOYSA-N 362.311 3.583 30 1 FHEF CCOC(=O)CNc1nnc(-c2ccccc2)c(-c2ccccc2)c1C#N 1106196 DMANGJDMYZRJTR-UHFFFAOYSA-N 358.401 3.657 30 1 FHEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)C(=O)CC=C(C)CCC[C@@]2(C)O[C@H]2C1 2356410279 GOOZFLZWYKPDSF-GKBFQHABSA-N 364.482 3.500 30 1 FHEF CC=C(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356737522 ZGQONWTUIANWFM-QGZVFWFLSA-N 370.401 3.638 30 1 FHEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC(N)C2)ccc2[nH]ccc12 45358069 NDPCMXFATSKLHE-DUXPYHPUSA-N 372.476 3.533 30 1 FHEF CCCCCCCCN1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C1 49762490 HDFZPFSGJMRODB-LJQANCHMSA-N 374.525 3.806 30 1 FHEF COc1ccc(C(=O)C[n+]2ccn(Cc3cc4ccccc4o3)c2C)cc1 96930257 FQFBGCFVYRBCCI-UHFFFAOYSA-N 361.421 3.770 30 1 FHEF N#Cc1ccc([C@@](O)(c2cscn2)C(F)(F)F)cc1C(F)(F)F 653885966 OHNKJJRAPKLCTE-LLVKDONJSA-N 352.259 3.832 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(Br)[nH]1 587912155 HIIUMEYNXNAQNS-UHFFFAOYSA-N 368.614 3.626 30 1 FHEF N#Cc1cc2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)[nH]c2cc1C#N 587109312 MAHMVSFBYSNRMR-UHFFFAOYSA-N 356.263 3.690 30 1 FHEF C=CC[C@@](C)(N)c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1 587257551 FXKLQRCELDKSGA-HXUWFJFHSA-N 351.406 3.892 30 1 FHEF COc1cc(/C=C2\CC/C(=C\c3ccc(O)c(O)c3)C2=O)cc(OC)c1 1772611221 KRASVOCSFHJNKN-BGPOSVGRSA-N 352.386 3.945 30 1 FHEF N#Cc1ccc(NC(=O)c2cc(Br)c3cccnc3c2O)cc1 1857548557 YEALRBCAGQBMKA-UHFFFAOYSA-N 368.190 3.827 30 1 FHEF Cc1cc(C)cc(C[C@@H]2COC3(C=CC(=O)C=C3)N(c3ccccc3)C2=O)c1 1857578345 UVUFWJWNWDTKPL-HXUWFJFHSA-N 373.452 3.917 30 1 FHEF CC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1 39326759 IKVHNBNDVFHPTF-ODPUSEOTSA-N 353.368 3.863 30 1 FHEF CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@@](O)(CC=C(C)C)C1=O 100017269 IEHWDPKFDXJDJL-YCRPNKLZSA-N 362.466 3.625 30 1 FHEF biogenic,in-vitro C#CCNc1ccc2nc(C)c(-c3cc(OC)c(OC)c(OC)c3)nc2c1 223515570 MXLAVOQYGWCGFL-UHFFFAOYSA-N 363.417 3.676 30 1 FHEF O=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4)cc3)ccc2C(=O)N1O 299862539 NIHIMJQUTAHBQI-UHFFFAOYSA-N 361.372 3.998 30 1 FHEF COC(=O)c1cc(CC#Cc2cc(Cl)ccc2OC)cc(C(=O)OC)c1 587898605 NLPIFGVDYNYBNK-UHFFFAOYSA-N 372.804 3.516 30 1 FHEF CCOC(=O)c1cc([N+](=O)[O-])ccc1C#Cc1cc(Cl)ccc1OC 587900210 KRQILKCXIDIZMI-UHFFFAOYSA-N 359.765 3.833 30 1 FHEF CCOC(=O)c1cn2cccc(C#Cc3cc(Cl)ccc3OC)c2n1 587912213 CQRJZLGZEOKQMS-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF COc1cc(/C=C/C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)ccc1O 26568771 GQWUTRUZFHGGBX-WOARVNPXSA-N 372.804 3.893 30 1 FHEF CCCCCC1=C2CN[C@](Cc3ccccc3)(C(=O)OC)C=C2[C@@H](C)C1=O 33913663 MIHKLBHGTJAMBX-MWTRTKDXSA-N 367.489 3.766 30 1 FHEF CC(=O)C1=CN(CCc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1 38142410 YWBMDFJUHXICKY-NRFANRHFSA-N 359.429 3.950 30 1 FHEF N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)c1ccccn1 95896124 VZJYGGMRAJVGFO-BHDDXSALSA-N 373.456 3.532 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccn2)N1 587774713 WYNMOXIOQLBING-APPDUMDISA-N 360.230 3.675 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cnc1C=O 587903584 UIEYQNUOQPFGHG-UHFFFAOYSA-N 350.599 3.718 30 1 FHEF CC(C)CS(=O)(=O)N=c1cc[nH]cc1-c1ccc(C#N)c2ccccc12 1772619839 HJRBQRNYRJUBRA-UHFFFAOYSA-N 365.458 3.593 30 1 FHEF CC(=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3)C(=O)O 2356326697 YHNVJMCINAHYRP-LKPSZLMSSA-N 360.450 3.537 30 1 FHEF CC(=O)C1=C(O)[C@H]2Cc3c([nH]c4cccc(CC=C(C)C)c34)[C@@H](C)N2C1=O 2356326716 YNXOAFCRRKBQSY-SJKOYZFVSA-N 364.445 3.906 30 1 FHEF CC(C)=C(C)CC(=O)[C@H](C)CCC[C@]1(C)O[C@H]1CCC(=CCO)CO 2356513376 XOQOYSLEFSUUEO-CZAAIQMYSA-N 352.515 3.957 30 1 FHEF C=C(C)[C@@H]1C[C@H](OC(=O)C(C)C)[C@]2(C1)C(C)=CC(=O)[C@@H](OC(C)=O)[C@H]2C 2356550582 GXNMXQLIPGCRBF-NMPJMVOBSA-N 362.466 3.624 30 1 FHEF COc1cccc([C@@H]2NC(=S)N(Cc3ccccc3)C(C)=C2C(C)=O)c1 199727889 SDPSKTATXIKIEZ-FQEVSTJZSA-N 366.486 3.990 30 3 FHEF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNCC4)no2)cc1C#N 118088590 JZCRIRXTEVZEFM-UHFFFAOYSA-N 374.444 3.751 30 1 FHEF CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@]2(C)C=C([C@H](C)C(=O)OC)C(=O)C=C12 2356462339 NYZIXAJGLFVBPK-HCNNBSJSSA-N 360.450 3.545 30 1 FHEF Cc1ccc(Oc2ncccc2/C(=N/O)NCc2cccnc2)c2c1CCC2 72183002 ZTGFJXKJKUGEKU-UHFFFAOYSA-N 374.444 3.992 30 1 FHEF C=CCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@H]3N(C)CC2)OCO4 72142863 CSUVHLCCJRNLOW-MRXNPFEDSA-N 365.429 3.741 30 1 FHEF N#Cc1c(OCc2ccc(F)cc2F)ccn(Cc2cccc(F)c2)c1=O 49013941 JPKOUXZOOCGXJI-UHFFFAOYSA-N 370.330 3.765 30 1 FHEF N#Cc1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)c1 40412156 VRZNBUUVGYBDAR-UHFFFAOYSA-N 370.391 3.648 30 1 FHEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1C3 95909190 BNDIEBQEHNGNLK-XUHPIZGLSA-N 360.494 3.668 30 1 FHEF biogenic,in-vitro CCN1CCN(c2ncc(C)cc2C#Cc2cc(Cl)ccc2OC)CC1 587903456 RTGPGCNUMXQJLU-UHFFFAOYSA-N 369.896 3.594 30 1 FHEF Cc1cc(-c2nc3ccc(C#N)cc3n2Cc2ccccc2)cn(C)c1=O 1772613712 MAYQZCWUDUBLBA-UHFFFAOYSA-N 354.413 3.630 30 1 FHEF CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)[C@@H](C#N)C1 1857582801 JGAPYVUGNXETIN-AWEZNQCLSA-N 351.841 3.615 30 1 FHEF CCSC1=N[C@H]2[C@@H](N(CC)C(=O)N2CC)N1/N=C/C=C/c1ccccc1 1857644012 NZRSQXUJPRZIAF-WAXUPJSKSA-N 371.510 3.540 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)[C@H](C)OC)cc2)cc1 113413732 KQQXVHRNOZGPFA-MSOLQXFVSA-N 365.473 3.567 30 1 FHEF CC#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2 117629609 FQLCXOSEBAYHJD-GCJKJVERSA-N 355.441 3.879 30 1 FHEF CCCCCCCCCC(=O)N[C@@H]1c2cc(OC)c(OC)cc2C[C@H]1O 66156349 ZBHGWIQKFXZLMK-DYESRHJHSA-N 363.498 3.919 30 3 FHEF CCCCC[C@H](O)C=C[C@H](C=O)[C@H](CC=CCCCC(=O)O)C(C)=O 2356428055 WJWAORNTZNRHBP-CEXWTWQISA-N 352.471 3.705 30 1 FHEF C=C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118925238 VLJOAPYLXOBUNB-ZTSBSJDLSA-N 362.554 3.770 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cc[nH]c2cn1 587889461 LKZFFBNZGQTTOM-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF CN(C)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881809 CGRAPFLQVHZPOO-UHFFFAOYSA-N 361.272 3.770 30 1 FHEF COc1ccc(C#N)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574261 WLEWXGIUGRCGQJ-UGKGYDQZSA-N 373.364 3.975 30 1 FHEF CC1=C(O)[C@@](C)(Cc2ccc(I)cc2)SC1=O 13553945 LGONZPJEKDSQJF-CYBMUJFWSA-N 360.216 3.698 30 1 FHEF CCOc1ccc2c(c1)NC(=O)[C@@H]([C@H]1OC(c3ccccc3)=CC1=O)S2 102946041 ORVDMFFAKNGAAC-RBUKOAKNSA-N 367.426 3.507 30 1 FHEF C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CC[C@H](C(C)(C)C(=O)O)[C@@]1(C)CC(=O)O2 2356506647 HZYKGTTYJMLPRS-LZBRZJJGSA-N 352.471 3.553 30 1 FHEF C=CCC1=C[C@]2(CC=C(C)COC(=O)c3ccccc3)OCOC2=CC1=O 2356526992 RMDWHLAPTSQDKO-QFIPXVFZSA-N 366.413 3.892 30 1 FHEF COC1=CC(=O)[C@@H]2O[C@]3(C[C@@H]2C1=O)C(C)=CC[C@H]1C(C)(C)CCC[C@@]13C 2356798154 OYCWIIWBKSTYNN-HLFHEINLSA-N 358.478 3.995 30 1 FHEF CCCCCCCCNC1=NC(C)(C)NC(NCCc2ccccc2)=N1 44431066 BXATYBVRHHAQTG-UHFFFAOYSA-N 357.546 3.820 30 1 FHEF CCc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(O)cc1 96930234 WKAZGBNNMHQMFQ-UHFFFAOYSA-O 361.421 3.721 30 1 FHEF CCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cccc(O)c1 653899365 HPUCKDSVPYPJKT-SFHVURJKSA-N 351.402 3.714 30 1 FHEF C[C@H](N)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879020 GDJOAJWDEFUQPI-ZDUSSCGKSA-N 361.272 3.724 30 1 FHEF COc1cc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c2cc1OC 12477572 UYQLKMKGTMAOCF-UHFFFAOYSA-N 357.365 3.758 30 3 FHEF C=C(CCc1c(C)cccc1C)[C@@H](O)Cc1c(O)cc(C)c(C=O)c1O 66079443 UDTFJWUWPLROGX-FQEVSTJZSA-N 354.446 3.928 30 1 FHEF C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H]2C[C@]3(CO2)[C@@H]1CC[C@@]31CCC(=O)O1 253649198 YTBZMPSWZHVPPO-QBWPMPBKSA-N 356.462 3.583 30 1 FHEF C[C@@]1(c2nc3cc(C#N)cc(Cl)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587172891 OVLHPUGUYVFNMR-SFHVURJKSA-N 355.756 3.855 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccnc2)N1 587775659 SWUYUMJVSIRKNB-GTNSWQLSSA-N 360.230 3.675 30 1 FHEF COC(=O)Cc1ccccc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587783619 XDTJDOONIZYUAK-UHFFFAOYSA-N 359.307 3.836 30 1 FHEF N#Cc1cccc(-c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)c1 1772618879 JQFWJEZIIGQCLG-UHFFFAOYSA-N 355.401 3.514 30 1 FHEF CCCCCCCC[C@H]1CCCc2c1c(=O)c(OC)c(CO)n2OC 2356415092 ZIBCTGLJAQYMCY-HNNXBMFYSA-N 351.487 3.578 30 1 FHEF C=CCOc1c2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2nn1C 8762929 GNWYQOUTBAIIPR-IBGZPJMESA-N 361.445 3.946 30 3 FHEF CCC/N=c1\c(N/C(O)=N/Cc2ccccc2)c(O)oc2ccccc12 103654995 JBOYWHONVGYSSH-FXBPSFAMSA-N 351.406 3.975 30 1 FHEF C[C@@]1(Oc2ccc(CC#N)cc2)CCN(Cc2ccc(-n3ccnc3)cc2)C1 61898833 BKYKXRCEKUPKDD-HSZRJFAPSA-N 372.472 3.982 30 3 FHEF C=C1CCC[C@]23OC4=C(C[C@]2(C)[C@H](C)CC[C@]13C)C(=O)C(NC)=CC4=O 2356797701 OIPOCCJXOOTKAV-ISQWPPNESA-N 355.478 3.837 30 1 FHEF O/N=C(\NC1CCC1)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72182290 XSZACYIZUUMZSC-UHFFFAOYSA-N 355.291 3.708 30 1 FHEF FCCOCCOCCOc1ccc(C#Cc2ccc3[nH]ccc3c2)cc1 42888546 MSJMCPCMWUJNMH-UHFFFAOYSA-N 367.420 3.949 30 1 FHEF CCCCCCCCC(=O)NC(=S)NCc1ccc(O)c(OC)c1 43799944 BTKAGUTUBTWSDN-UHFFFAOYSA-N 352.500 3.642 30 1 FHEF Cc1noc(C(C)C)c1C(=O)N[C@@H](C(=O)c1ccc(C#N)cc1)C(C)C 84706282 UXGWCMBTDPTQJV-QGZVFWFLSA-N 353.422 3.615 30 1 FHEF CN(N/C=C1\C=C(Cl)C=C(Cl)C1=O)c1c(Cl)cccc1[N+](=O)[O-] 13120186 KGVHECBYRRQCIL-BQYQJAHWSA-N 374.611 3.901 30 3 FHEF C/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1cc(O)ccc1O 13304531 IMZXEXALIANGGH-UFFVCSGVSA-N 354.435 3.817 30 1 FHEF CCCCC/C=C\C[C@@H](C=O)[C@H](/C=C/[C@H](O)CCCC(=O)O)C(C)=O 169622118 NAVKVZDJPSOUFI-KFODYRDWSA-N 352.471 3.705 30 1 FHEF Nc1nc(N2CCCCC2)sc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 1857649092 BGOMBRLQMYPCMA-RMKNXTFCSA-N 358.423 3.520 30 1 FHEF COc1cc2c(cc1O[C@H]1CCOC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 28954526 JPGUBYYIMFDVHD-INIZCTEOSA-N 373.412 3.696 30 1 FHEF C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(C)n2)CC1 62241929 ACLOKVWLCNWXDQ-UHFFFAOYSA-N 370.884 3.604 30 1 FHEF C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3O 95909189 IYUCSYOUMNJQMK-CPWJJYAZSA-N 360.494 3.668 30 1 FHEF biogenic,in-vitro C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1ccncc1 103202558 DKJRNEGUIBLRKF-CGFKFKLASA-N 355.434 3.551 30 1 FHEF N#Cc1cc(Cl)c2[nH]c(C3(c4ccc(O)cc4)CCOCC3)nc2c1 586912669 JUKLTRDTPBQMRU-UHFFFAOYSA-N 353.809 3.890 30 1 FHEF C#CCCCO[C@@H]1CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587811159 NFEROINVKLDBMH-DWQUBVKVSA-N 366.274 3.910 30 1 FHEF C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O 13815683 PEVUADOTIMGODI-FQEVSTJZSA-N 370.426 3.573 30 3 FHEF C#C/C=C\CCCC#CC#CC#CCCCCCCCC#C[C@H](O)C(=O)O 14510336 QTBVJKDCVFGFAY-XXGSHBOYSA-N 362.469 3.536 30 1 FHEF C=C[C@@]1(C)C[C@@H]1C(=O)CC[C@H](O)c1ccccc1I 26744352 PSKWVJBOXIQLSQ-INWMFGNUSA-N 370.230 3.886 30 1 FHEF COc1ccc2c(=O)c(Cn3ccnc3)c(-c3ccc(C#N)cc3)oc2c1 36088216 MFAAEVRNWGIQOT-UHFFFAOYSA-N 357.369 3.585 30 1 FHEF in-vivo CCCc1c(O)ccc2c1O[C@](C)([C@H](CCC#N)C(=O)OCC)CC2=O 587469922 QDHNHPKHKVUPMG-QRWLVFNGSA-N 359.422 3.552 30 1 FHEF COC(=O)C[C@H](C#N)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905708 FLYONTSIWAMXRL-QGZVFWFLSA-N 353.805 3.919 30 1 FHEF CC[C@@H](C#N)[C@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962930834 WOGHEKNHOLDMDV-JBYOLUDKSA-N 366.417 3.548 30 1 FHEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12C=CNn1cccc12 963192409 JDAXHYSJWRAWQC-GMAHTHKFSA-N 352.441 3.925 30 1 FHEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(COC(C)=O)[C@H]2[C@H](O)C[C@H]1C3 2356387426 STKATYQLPUCIPH-FDGLEDOZSA-N 360.494 3.668 30 1 FHEF O=C(Sc1n[nH]c(C(F)(F)F)n1)c1ccc(C#Cc2ccccc2)o1 1039846 VNGWUVBXUIDQTK-UHFFFAOYSA-N 363.320 3.749 30 1 FHEF in-vivo COC1=C2C(C)(C)CCC[C@]2(C)c2c(O)c3c(c(O)c2C1=O)C[C@@H](C)O3 13430841 FBDAERVDYDGZHU-LADRHHBVSA-N 358.434 3.986 30 1 FHEF biogenic Cc1ccc2c(c1)/C(=C1/Nc3ccc(Br)cc3/C1=N\O)C(=O)N2 64732168 WILNUONGCOKEIM-BAXAEGEVSA-N 370.206 3.725 30 1 FHEF C=CCC1=C[C@@](OC)([C@H](C)Cc2ccc(O)c(OC)c2)C(OC)=CC1=O 85995145 FVOYNDPUIIJRIA-SPLOXXLWSA-N 358.434 3.580 30 1 FHEF biogenic,in-vitro CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc([N+](=O)[O-])c(C)s1 103873542 AQDIUASQXHIFKW-WECAROLCSA-N 362.407 3.946 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N)c(C#N)c2)N1 587750376 TYZXPEBDHKJADS-XTZNXHDOSA-N 374.257 3.840 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)nc(C)c1O 587911874 VUWBELAGYIPEAR-UHFFFAOYSA-N 352.615 3.920 30 1 FHEF COC1=CC(=O)C(O)=C(C[C@]2(C)[C@H](C)CC[C@]3(C)C[C@@]4(CC[C@H]32)CO4)C1=O 2356335970 GADBSBRCTMKTAH-OUSVJUIQSA-N 374.477 3.882 30 1 FHEF CC(=O)O[C@@H]1C[C@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@@H]2CC=C[C@@]3(CO3)[C@]21C 2356466617 NMRUOBBBQHRCQX-KEFAITNDSA-N 374.477 3.579 30 1 FHEF N#Cc1cccc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)[nH]c12 26165937 RRCBGFUWFWLYDV-IQMFZBJNSA-N 365.392 3.533 30 1 FHEF CC(=O)c1cccc(-c2ccnc3c2C[C@H](/C(O)=N/Cc2cccnc2)O3)c1 82079187 YYDCGWBIBZCMNM-HXUWFJFHSA-N 373.412 3.806 30 1 FHEF N#Cc1ccc(Nc2nc(NC3CCCC3)nc(NC3CCCC3)n2)cn1 84688034 CAGOXFDTUWRGKU-UHFFFAOYSA-N 364.457 3.591 30 1 FHEF C#CCOc1cccc(Cl)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421502 MRAZCXKDRAOVQU-ZUOKHONESA-N 354.789 3.849 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C#N)ccc2O)N1 587731501 ICZLZJMEQRTCFF-VVVCHXIZSA-N 361.214 3.789 30 1 FHEF CC(=O)OC1=CC2=CC[C@H]3[C@H]4CCC(=O)[C@]4(C)CC(=O)[C@]3(S)[C@@]2(C)CC1 2356318240 AQIYOMKPFQCODB-HZDRLRHHSA-N 374.502 3.807 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 101407912 WULOIBNYBPVLMK-IKRAPHRESA-N 370.537 3.592 30 1 FHEF Cc1ccccc1/C=C/C(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 29488308 IHRPYRQPHZUSSW-DOJUMQAQSA-N 351.427 3.785 30 1 FHEF C=C(C)CN(C1=NCCN1)c1c(Br)cccc1Br 28230298 NCQRDDAVQJXMOB-UHFFFAOYSA-N 373.092 3.553 30 1 FHEF COc1cc(C)c2c(O)c3c(c4c2c1C(=O)C(O)=C4O)O[C@H](C)C3(C)C 2356718839 HZEZJEVUOYQWDE-MRVPVSSYSA-N 356.374 3.902 30 1 FHEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)C(C)=O)[C@@H]2C[C@H](O)[C@](C)(O)C[C@@H]2[C@@H]2O[C@@]21C 2356759111 JSPLMBRRYLNUAV-VMMQAMJZSA-N 374.521 3.586 30 1 FHEF CCn1c(CCCOc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 38358153 SPAUWJUYIKISNW-ACCUITESSA-N 365.433 3.586 30 1 FHEF N=C(NO)c1ccc(-c2ccc(-c3ccc(/C(N)=N\O)cc3)cc2F)cc1 40575401 FJGMRQQOTBNXHV-UHFFFAOYSA-N 364.380 3.558 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3(C#N)CC3)cc2)cc1 142350053 NCNOXVVLBAHKBD-GOSISDBHSA-N 372.468 3.836 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(OC2CCCCC2)n[nH]c1C(=O)O 587903239 AVJXPHTWDAZILZ-UHFFFAOYSA-N 374.824 3.881 30 1 FHEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1S(C)(=O)=O 587917655 PPHSZPYLGKCWJN-UHFFFAOYSA-N 364.850 3.551 30 1 FHEF N#Cc1cc2nc(-c3nc(Br)ccc3Cl)[nH]c2cc1C#N 587005302 RXCAOKQHVZJMKK-UHFFFAOYSA-N 358.586 3.784 30 1 FHEF C=CCn1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587760778 QPHJTRNGMLXDQC-QFYYESIMSA-N 350.235 3.594 30 1 FHEF Cc1ccn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2c1 587890500 JWJAHHZNVPJXJY-UHFFFAOYSA-N 372.255 3.660 30 1 FHEF Cn1ccc2ccc3c4[nH]c5cc(C#N)ccc5c4c4c(c3c21)C(=O)NC4=O 13534963 HZYXPGRTGHXHTP-UHFFFAOYSA-N 364.364 3.721 30 1 FHEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@@H](c1ccc(O)c(OC)c1)[C@@H]2C 2356357114 GNQYZMRFCCUTTG-YYKCRFIFSA-N 356.418 3.709 30 1 FHEF CSc1cccc(N(C)/C(N)=N/c2cc([S@](C)=O)ccc2Cl)c1 27559791 IIGVSHNKYGOHNO-HSZRJFAPSA-N 367.927 3.882 30 1 FHEF Cc1cc2c(c(=O)o1)[C@@H]1O[C@@](c3ccsc3)(Cc3cc(C#N)ccc31)O2 72138192 URCITGTVYMLKOZ-UYAOXDASSA-N 363.394 3.789 30 1 FHEF C#CCN1C(=O)[C@@]2(O[C@H](C)CC3=CCC[C@H]32)c2c(Br)cccc21 195417293 SEYCMLJRBHWYAJ-TVZGQMOCSA-N 372.262 3.769 30 1 FHEF CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2O 238749123 VTDIGNQWLWNQRQ-QLEMLULZSA-N 374.477 3.505 30 1 FHEF N#Cc1nc(Cl)cc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c12 587118324 MOECFWHQEYUARU-UHFFFAOYSA-N 366.734 3.624 30 1 FHEF N#Cc1cccc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893410 RUZKKAZYBOMNEW-UHFFFAOYSA-N 361.203 3.715 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(/C=C/C(=O)O)cc(OC)c1OC 587900261 NQPCMBPGKWTCJV-RUDMXATFSA-N 372.804 3.863 30 1 FHEF COC(=O)/C(=C/N(C)C)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904471 MSCNIOQXTLJLFC-XMHGGMMESA-N 369.848 3.824 30 1 FHEF Cc1cc(OCC(=O)NCC#N)cc(C)c1Cc1ccc(O)c(C(C)C)c1 1857585596 NHTHTUJEAUWTQE-UHFFFAOYSA-N 366.461 3.742 30 1 FHEF C=C(COC(=O)C(C)C)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)C(C)C 5715366 BWXQEPRVCJIAKP-MOPGFXCFSA-N 374.433 3.646 30 1 FHEF COc1cccc(/N=C(\NNc2ccccc2C(F)(F)F)C(C)=O)c1 13473592 DGUDTTIVWZHWMP-UHFFFAOYSA-N 351.328 3.950 30 1 FHEF N#Cc1cccc(C2=NCC(c3ccc(F)cc3)(c3ccc(F)cc3)N2)n1 40423428 HYIINZFIRPXULU-UHFFFAOYSA-N 360.367 3.525 30 1 FHEF CCCOc1ccc(/C=N\N/C(S)=N/c2ccccc2[N+](=O)[O-])c(O)c1 73225436 OYQUEZDYUXWBTP-WQRHYEAKSA-N 374.422 3.630 30 1 FHEF C/C(COc1ccccc1)=N\N=C1\S[C@@H](C)C(=O)N1c1ccccc1 95579863 VYQGJUFDIVWVNR-KVOFUITKSA-N 353.447 3.966 30 1 FHEF C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(O)=C(Cl)C3=O 157395844 HYQKZXWWDRNHTC-FQEVSTJZSA-N 368.772 3.854 30 1 FHEF N#Cc1ccc([C@@]2(c3cccnc3Cl)NCCc3ccc(O)cc32)cc1 963342680 RRNSVTBPFRLIOT-NRFANRHFSA-N 361.832 3.750 30 1 FHEF COC(=O)C1=CC(=O)C[C@H](C)CCC[C@@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1 2356694734 FDULQXJIBZLYBH-RKVPGOIHSA-N 364.482 3.692 30 1 FHEF COc1cc2c(c(O)c1C(=O)C=Cc1ccccc1)[C@H]1O[C@@H]1C(C)(C)O2 2356781619 BMZJUVJQWXFIKC-UXHICEINSA-N 352.386 3.908 30 1 FHEF CC[C@@H](C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(C)=O 12339893 BOWUKJIOPQOAOT-HNNXBMFYSA-N 358.463 3.989 30 1 FHEF C=CCNc1cc(-n2c3c(c4ccccc42)C(=O)CCC3)ccc1C(N)=O 34984912 AKEFTSWRNNXSDJ-UHFFFAOYSA-N 359.429 3.846 30 1 FHEF CCO/N=C(\C)c1ccc2ncc(Cc3cc4cccnc4cc3F)n2n1 96170302 SQUIMUNWIZKHQI-DHRITJCHSA-N 363.396 3.768 30 1 FHEF C[C@@H](C#N)c1cccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 587188834 VYKRNUZRLRQASA-ZDUSSCGKSA-N 370.416 3.916 30 1 FHEF C#C[C@@]1(c2ccc(Br)cc2F)CC(=O)c2cc(C)cc(N)c2O1 587382548 SFOYTMUSNJEOLO-SFHVURJKSA-N 374.209 3.973 30 1 FHEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(Br)o1)[C@@H](C2)C3=O 587417759 PXFOQGLPNKOQKD-GTNSWQLSSA-N 374.190 3.607 30 1 FHEF C[C@]1(c2ccc(N)c(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581965 YBUWSAZOSVWUNY-DENIHFKCSA-N 372.380 3.723 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc2c(c([N+](=O)[O-])c1)N(C(C)=O)CC2 587907009 ASXGMELTRLIBMX-UHFFFAOYSA-N 370.792 3.566 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)C1CCCCC1)=C\CC[C@@]1(C)O[C@@H]21 1772579548 ALDVQGQCDSVTNP-MKPGHTHTSA-N 374.477 3.866 30 1 FHEF CC(=O)OC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@]4(C)CC(=O)[C@]3(S)[C@@]2(C)CC1 2356318239 AQIYOMKPFQCODB-BQEVRZRTSA-N 374.502 3.807 30 1 FHEF COc1cc(/C(=C\c2ccc([N+](=O)[O-])cc2)C(C)=O)cc(OC)c1OC 71318009 PHMBKWQGIIMKLR-SXGWCWSVSA-N 357.362 3.750 30 1 FHEF Cn1cc(/C=C/C(=O)c2cccc(Cl)c2Cl)cc1/C=C/C(=O)NO 40392789 SJRKDSXDCPPCQF-KQQUZDAGSA-N 365.216 3.747 30 1 FHEF CC(=O)O[C@@H]1C[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]2CC[C@H]3C[C@]21[C@@H]1O[C@@]31C 257709134 YSPZBZPFWJQSQN-OZVJZBCBSA-N 362.510 3.701 30 1 FHEF endogenous,in-man CCCc1c(O)ccc2c1O[C@@](C)([C@@H](CCC#N)C(=O)OCC)CC2=O 587469921 QDHNHPKHKVUPMG-MGPUTAFESA-N 359.422 3.552 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(N)c2cccnc12 587911823 SKTZURTXQQALAM-UHFFFAOYSA-N 352.777 3.577 30 1 FHEF C#CCCC[C@@H]1CCC(=O)C[C@]12N[C@@H](C)Cc1c(OC)ccc(OC)c12 963637604 SYBMPBPBEQOMFO-DMPWYTOCSA-N 355.478 3.606 30 1 FHEF CC(=O)C1=CN(CCc2c[nH]c3ccccc23)C(=O)N[C@@H]1c1ccccc1 36382042 YWBMDFJUHXICKY-OAQYLSRUSA-N 359.429 3.950 30 1 FHEF CCCCCCCN(CC)CC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 43860604 SLXMBKOCKFLNCZ-IBGZPJMESA-N 370.559 3.774 30 1 FHEF COc1ccc(C)cc1NC(=S)N/N=C/c1ccc2ccccc2n1 49088228 UCZYMPKKOOPEQN-UDWIEESQSA-N 350.447 3.872 30 1 FHEF CCCCC[C@H](O)/C=C/[C@H](C(C)=O)[C@@H](C=O)C/C=C\CCCC(=O)O 71758004 MLLWPVVMXGUOHD-IXQBCIRPSA-N 352.471 3.705 30 1 FHEF CCO[P@](=O)(O)[C@H](CCN(O)C(C)=O)c1ccc(Cl)c(Cl)c1 72109063 SACKNHGCNBHQOX-CYBMUJFWSA-N 370.169 3.884 30 1 FHEF CNC[C@H](C)CCCCCC(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1 85630795 HFPIGPKLBNLZJZ-PXUDHTSWSA-N 361.482 3.748 30 1 FHEF biogenic,in-vitro CC(C)[C@H]1C(=O)C2=C3C4=C5C(=CCC[C@@]5(C)CC[C@@]31C)C(=O)N4CCO2 85827453 XEMIVKIPBNRHQX-JQOQJDEVSA-N 353.462 3.749 30 1 FHEF CCc1cnc(N2[C@@H](C#N)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2CO)s1 95601287 DBBLKINRPPNEJI-SLFFLAALSA-N 365.502 3.570 30 1 FHEF N#Cc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1 219657228 RFEBDZANCVHDLP-UHFFFAOYSA-N 372.306 3.831 30 1 FHEF in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2cnccc12 587889462 WLAXPSQNEALGFW-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ncc(Br)nc1C(C)=O 587913346 QGNGGRCGCNYIFB-UHFFFAOYSA-N 365.614 3.504 30 1 FHEF COc1cc(C(=O)C(C)=C(C)C(=O)c2ccc(O)c(OC)c2)ccc1O 2356635499 ZTNYRNGTBAGYIZ-UHFFFAOYSA-N 356.374 3.517 30 1 FHEF CN(c1ccccc1)c1ccnc(/N=C(\N)Nc2ccc(Cl)cc2)n1 40720970 QIHOPXXLFREIAM-UHFFFAOYSA-N 352.829 3.956 30 1 FHEF Cc1cc2c(c(=O)o1)[C@H]1O[C@@](c3ccsc3)(Cc3cc(C#N)ccc31)O2 102910251 URCITGTVYMLKOZ-AZUAARDMSA-N 363.394 3.789 30 1 FHEF COC(=O)/C=C/c1ccc(OC)c(C#Cc2cc(Cl)ccc2OC)c1 587899867 GORYVFVEJKKRJE-VZUCSPMQSA-N 356.805 3.943 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C(C)=O)c(=O)c2c1 587908872 KJUQWNXTDDEZFW-UHFFFAOYSA-N 351.789 3.793 30 1 FHEF CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)C[C@@H]1C#N 1857582827 TWMYRETUXQDSJQ-AWEZNQCLSA-N 351.841 3.615 30 1 FHEF COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C(=O)C[C@@H]21)[C@H](C)C(=CC(=O)O)CC3 2356411359 MXBJRQDLEDJIBA-VDJJFDQYSA-N 360.450 3.682 30 1 FHEF COc1ccc(/C=C2\CCc3cc(OC)c(OC)cc3C2=O)cc1OC 27546892 JLXNPRWAXKSBGW-OQLLNIDSSA-N 354.402 3.934 30 1 FHEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1ccc(C)cc1C 103192983 JYKIGRHDTYTYBF-NGIIGVMLSA-N 354.450 3.678 30 1 FHEF N#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1CC2 117621254 SALMMXSVEDSOHE-UTKZUKDTSA-N 356.429 3.769 30 1 FHEF N#Cc1nc(Cl)cc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c12 587002366 DNSWWZYYXIGGEX-UHFFFAOYSA-N 373.601 3.789 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cnc1N1CCOCC1 587902866 COFBYJFFTHLPGD-UHFFFAOYSA-N 363.244 3.633 30 1 FHEF C=C(C)C(=O)N[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1 621477588 OMXRJDPLTNQPGQ-INIZCTEOSA-N 372.852 3.897 30 1 FHEF COc1cc(COc2ccnc(Nc3ccc(C#N)cc3)n2)cc(OC)c1 1772633267 NRHUWGOITVGOSF-UHFFFAOYSA-N 362.389 3.688 30 1 FHEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2cccc(-c3ccccc3)c2)C1 1857607239 CUETWOZZXVDDME-INKLHFNDSA-N 352.434 3.501 30 1 FHEF C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1OC(C)=O 2356483565 OZOJWAKLTZBJIF-VVNAPIMMSA-N 362.510 3.913 30 1 FHEF CC(=O)C1=CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1 34131007 GKTXQMHBKHIDEI-FQEVSTJZSA-N 355.459 3.646 30 3 FHEF C=CC(C)(C)c1cc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c(O)c1OC 5950752 KNQQUXVBDOWOCQ-AWEZNQCLSA-N 370.401 3.635 30 1 FHEF biogenic COc1cc(OC[C@@H]2OC2(C)C)cc2oc(-c3ccc(O)cc3)cc(=O)c12 14807741 OBWXJUKMULORIR-IBGZPJMESA-N 368.385 3.730 30 1 FHEF biogenic Cc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)N=C(N)N)cc1 29039649 AJVJUWYOYJTENE-UHFFFAOYSA-N 366.852 3.584 30 1 FHEF CCCc1[nH]nc2c1[C@H](c1c[nH]nc1-c1ccc(F)cc1)[C@@H](C#N)C(=N)O2 169691000 YZZAVUKTDJHMAQ-DOMZBBRYSA-N 364.384 3.533 30 1 FHEF Cc1cc(N)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893595 YQPGJJSGWBHEAT-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF CCOc1ccc(/C=C2\CN(CC(=O)O)c3c(C)cccc3C2=O)cc1 103220819 VWJPHBXXLDPJAT-LFIBNONCSA-N 351.402 3.565 30 1 FHEF CC(=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)CC[C@H]3O)C(=O)O 2356720256 VBPRIRXBMCHFDW-SUOKRHBISA-N 360.450 3.537 30 1 FHEF O=C1c2c(ccn2Cc2ccccc2)/C(=N/O)CCN1Cc1ccccc1 72170746 FGRDMECZRZMELM-BSYVCWPDSA-N 359.429 3.761 30 1 FHEF CCOP(=O)(OCC)[C@](c1cccn1C)(C(C#N)C#N)C(F)(F)F 82053259 FEMVNTRTQSKRCH-ZDUSSCGKSA-N 363.276 3.712 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 473244386 JMOVVUIUYILSOJ-VIIJJNEOSA-N 370.537 3.546 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(Oc2cccc(N)c2)nc1 587908433 VKNAGYPIUJTBHT-UHFFFAOYSA-N 351.793 3.913 30 1 FHEF CCCc1[nH]nc2c1[C@@H](c1ccc(Br)s1)[C@@H](C#N)C(=N)O2 169691001 KKVPNWLOTAOAIO-RDDDGLTNSA-N 365.256 3.828 30 1 FHEF COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2C)c(OC)c1OC 26146167 JBHXHCHFSGFZOV-DHZHZOJOSA-N 355.434 3.983 30 1 FHEF COC(=O)C1=CCC[C@]2(C)O[C@H]2CCC(C)=C[C@H]2OC(=O)C(C)=C2CC1 2356441100 FVZTYMRKRHXWEQ-LQWHRVPQSA-N 360.450 3.786 30 1 FHEF C=C(C=C(C)[C@H](O)CC)C[C@H](C)C=C(C)C[C@]1(CO)OC(=O)C(C)=C1O 2356802924 WNUSFUINWQYRHT-WMHILYHISA-N 364.482 3.742 30 1 FHEF C=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)OC 84635131 YZTZUKQRTISQEH-UHFFFAOYSA-N 356.218 3.610 30 1 FHEF CCN(C)C(=O)c1cnc(NC2CCCCC2)nc1-c1ccc(C#N)cc1 82217243 SJMBIEQMKBOZMN-UHFFFAOYSA-N 363.465 3.852 30 1 FHEF COc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1 95574101 NDXZCEKJFXNYOY-VSIFMREISA-N 365.410 3.915 30 1 FHEF N#Cc1c(C(F)(F)F)cc(Nc2ncccn2)n2c1nc1ccccc12 1857549570 KQKYWXYUMKUBIM-UHFFFAOYSA-N 354.295 3.912 30 1 FHEF C=C1CN2[C@@H]3CC[C@@H]2[C@@H]1[C@H](c1ccc(I)cc1)C3 101090384 GAMXLCNZCZEZGS-QXSJWSMHSA-N 351.231 3.798 30 1 FHEF CSc1cccc(N(C)/C(N)=N/c2cc([S@@](C)=O)ccc2Cl)c1 27559789 IIGVSHNKYGOHNO-QHCPKHFHSA-N 367.927 3.882 30 1 FHEF C[N+](C)(Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1)C1CCOCC1 34804406 WINCCWBSWUPBFJ-UHFFFAOYSA-O 364.469 3.566 30 1 FHEF Cn1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1/C=C/C(=O)NO 40865018 MYQUBCDSKQTWSB-DDEVBNQJSA-N 365.216 3.747 30 1 FHEF CCCCCCCN(C)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 43335232 VUZLGMLWLLTWNR-IBGZPJMESA-N 370.559 3.774 30 1 FHEF C=CCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1 587584324 ZTERNTPGDZKVDJ-GHTZIAJQSA-N 362.385 3.786 30 1 FHEF N#Cc1ccc2c(C(=O)CCCS(=O)(=O)Cc3ccccc3)coc2c1 587278885 WCCMBYQUYBLGTF-UHFFFAOYSA-N 367.426 3.882 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCN4C3=CC[C@]12C 13838960 RNZZVODXMPJOQO-AYMMHLMVSA-N 356.510 3.790 30 1 FHEF CC=CC=CC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)C(=O)OC)C2(C)C)CC1=O 2356328748 FMTMVRQXQWCAJD-UHOSZYNNSA-N 372.461 3.711 30 1 FHEF C#Cc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)C/C=C/c2ccccc2)cc1 61926958 NPSCOWFIMOONEU-BWAMLYQTSA-N 358.441 3.701 30 3 FHEF CCc1sc2nc(SCC#N)n(-c3ccc(OC)cc3)c(=O)c2c1C 28948932 MOKIMKKFSZETMQ-UHFFFAOYSA-N 371.487 3.942 30 1 FHEF CC1=CC(=O)C[C@]2(CO)CC[C@H](O)[C@H](OCCCCCC(C)C)[C@@]12C 2356804966 VBZJHEHGOKTDIZ-BURNTYAHSA-N 352.515 3.647 30 1 FHEF CCCCCOc1ccc(S(=O)(=O)/N=C(\O)NCCCC)c(C)c1 33857571 SEPFYTSHYBRPNY-UHFFFAOYSA-N 356.488 3.556 30 1 FHEF CCC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1 35259995 JPPBSAHIVQVDQN-CQSZACIVSA-N 358.463 3.989 30 1 FHEF COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)NCCSC 72185052 WWSWJOWELJXROD-UHFFFAOYSA-N 361.467 3.588 30 1 FHEF N#C[C@@H](Cc1ccc(O)c(I)c1)c1ccc(O)cc1 40976384 FGZXJRCRNOUJKX-GFCCVEGCSA-N 365.170 3.552 30 1 FHEF CN/N=C(/c1cc(OC)c(OC)c(OC)c1)c1ccc2ccccc2c1 40429130 BHFHPWRTSHSNRS-BSYVCWPDSA-N 350.418 3.837 30 1 FHEF N#C[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)c1ccccn1 95896123 VZJYGGMRAJVGFO-FSSWDIPSSA-N 373.456 3.532 30 1 FHEF COc1ccc(N2CC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)c(C#N)c1 96172855 OSYVIVPBSTYLIY-OAHLLOKOSA-N 364.445 3.917 30 1 FHEF N#CC[C@]1([C@@H]2CCOC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335669 KWTVKZIPLXISDK-XWRIVVANSA-N 367.376 3.579 30 1 FHEF Nc1cc(F)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893383 QXNDHIQSMULVFS-UHFFFAOYSA-N 369.198 3.564 30 1 FHEF C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCc3ccccc3)[C@@H]2CC1 169292959 RRRZZDKVLBXNRY-GLQMXBEESA-N 355.478 3.612 30 1 FHEF Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)N(C)C)c(C#N)cc12 26469320 YLSNSTCHCJWRMW-UHFFFAOYSA-N 362.385 3.624 30 1 FHEF CO/N=C(/c1noc(C)n1)c1ccccc1COc1cc(C)ccc1C 103180652 FLDLCWIBDIGEHZ-ZBJSNUHESA-N 351.406 3.973 30 1 FHEF CC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](C=C(C)OC(C)=O)C2(C)C)CC1=O 2356464496 LTNDZDRYUXNFCU-BHIYHBOVSA-N 360.450 3.893 30 1 FHEF COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)c(O)c1 40875460 UKCUPLJEPRPNGM-RMKNXTFCSA-N 370.401 3.922 30 1 FHEF O=C(N1CCCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1 96273030 VGBUVXAWSOAHDB-UHFFFAOYSA-N 351.475 3.507 30 1 FHEF O=C(NCc1ccccc1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573548 JUHPNGCNPGPFFL-UHFFFAOYSA-N 368.199 3.912 30 1 FHEF biogenic O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(/C=C/CO)cc1 587883765 XBNRXWJVECIDIX-DUXPYHPUSA-N 374.267 3.709 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)ccc(F)c1O 587891891 HIYBNERENKDZFU-UHFFFAOYSA-N 370.182 3.688 30 1 FHEF CCOC(=O)c1cc2cccc(C#Cc3cc(Cl)ccc3OC)n2n1 587912467 JANKHVFGNQMMLI-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF COc1c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)c(OC)c2occc12 14447708 YCCDZUCJSBOWLP-HWKANZROSA-N 368.341 3.780 30 1 FHEF C=C(C)[C@H](Cc1c(OC)cc(OC)c2ccc(=O)oc12)OC(=O)CC(C)C 14618095 VKLOXDKDHIKQPG-INIZCTEOSA-N 374.433 3.887 30 1 FHEF biogenic C=C(C)[C@H](COc1cc(O)c2c(=O)c3c(O)cc(C)cc3oc2c1)OC 14815329 UBJVPPOAFJCDQI-KRWDZBQOSA-N 356.374 3.636 30 1 FHEF biogenic COc1cc2c3c(c1)O[C@](CC#N)(c1c[nH]c4cc(F)ccc14)[C@@H](C2)C3=O 587430221 ZKYLGLVVGCDETJ-BTYIYWSLSA-N 362.360 3.872 30 1 FHEF CCOC(=O)c1ccc(/C=[N+](\[O-])C(C)(C)P(=O)(OCC)OCC)cc1 653861163 QAQKAIFQMLOENU-AQTBWJFISA-N 371.370 3.795 30 1 FHEF O=C[C@@H](c1ccccn1)[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961613880 IAKRHDNCMUEAKW-DOTOQJQBSA-N 357.251 3.546 30 1 FHEF COc1ccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 1857643445 DGSFLQGLVVBUEU-UHFFFAOYSA-N 359.721 3.512 30 1 FHEF C[C@H]1Oc2ccccc2/C(=N/OCc2cccc(F)c2)[C@@H]1n1ccnc1 66112723 IUNZUEJEWZYWLE-UOPBXGRVSA-N 351.381 3.965 30 1 FHEF CCCc1cc(-c2cc(C(=O)N(C)C)cc(C(F)(F)F)c2)nc(C#N)n1 64503792 NVDJSAWSIQVXTB-UHFFFAOYSA-N 362.355 3.688 30 1 FHEF COC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@@H]1c1c(F)cccc1F 36473541 NSWPNAYGVIRANK-KRWDZBQOSA-N 361.388 3.742 30 1 FHEF CC/N=C1\S/C(=C\c2cc(C)n(-c3ncccc3F)c2C)C(=O)N1CC 73141530 RIBQXWFUZXZAGP-LCUCDLPVSA-N 372.469 3.940 30 1 FHEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)NC[C@H]2CCCO2)cc1 72181979 YVRMWKXLFJALKU-QGZVFWFLSA-N 355.438 3.902 30 1 FHEF C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)[C@H]3C(C)=C[C@H](O)[C@@H](C[C@H]12)C3(C)C 238762206 OOICAYFWTNSENZ-XDYUTOOVSA-N 362.510 3.625 30 1 FHEF CC(=O)Nc1ccc(-c2cccc([C@H]3COC4(C=CC(=O)C=C4)O3)c2)cc1 96916836 UBOHILHAIHVHCJ-OAQYLSRUSA-N 361.397 3.791 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@@H](O)c3ccccc3Cl)nc2c1 587059998 XLXIFSCUHIGHED-AWEZNQCLSA-N 362.614 3.932 30 1 FHEF C=CCOc1ccccc1CNC[C@@H](O)c1cc(Br)cs1 14966881 ZBHDWQSXKZJWRC-CQSZACIVSA-N 368.296 3.899 30 1 FHEF CCCCCCCC(=O)/C=C/CCCCCCCC(=O)NC[C@@H](O)CO 66066026 QLPDARRGVSGGKJ-IZLCOFNUSA-N 369.546 3.672 30 1 FHEF CC(=O)O[C@@H]1C[C@H](C(C)=CCC=C(C)C)[C@H]([C@@H]2C(=O)C=C[C@@H]2C)[C@@H]1CO 2356488679 WFGCKJINCFXINO-TXMLBVJWSA-N 360.494 3.857 30 1 FHEF CC(C)=CCCC(C)=C[C@@H]1C[C@](C)(O)[C@@H](CC2=C(O)CC[C@H](O)C2=O)O1 2356517887 XGLAPBBTLVEMKF-LKRGOLFISA-N 364.482 3.514 30 1 FHEF COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C[C@@H]([C@@]34C)[C@]2(C)C1=O 2356616181 SGCNQPWDNYMLNN-HBWAKIDZSA-N 374.477 3.640 30 1 FHEF C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@H](O)C3=C(C(C)C)CC[C@]3(C)C[C@]12O 15147200 WHXWGFUKBUIXJC-MYHSIESUSA-N 362.510 3.913 30 1 FHEF biogenic CCCCN(CCC#N)Cc1coc(-c2cc(OC)c(OC)c(OC)c2)n1 72180460 GUUNAUKQJNKZIL-UHFFFAOYSA-N 373.453 3.883 30 1 FHEF O/N=C1\CCc2cc(-c3cn([C@H]4CCC[C@H]4O)nc3-c3ccncc3)ccc21 40973128 STYRMQOOVKCOCM-CSPMQSEGSA-N 374.444 3.823 30 1 FHEF C=C(CC)Nc1ncc2nc(O)nc(Nc3ccc(F)c(Cl)c3)c2n1 299853871 RIDDAANZCMZEMU-UHFFFAOYSA-N 360.780 3.997 30 1 FHEF CCOC(=O)c1cnn2ccc(C#Cc3cc(Cl)ccc3OC)cc12 587912815 OZEQSAJJQNEAED-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF O=C1c2ccc(O)cc2O[C@]2(CC=CC=CC2=O)[C@H]1c1ccc(F)cc1 587356019 XYELMSKMRCNURT-FPOVZHCZSA-N 350.345 3.714 30 1 FHEF C=CCNC(=S)n1nc(-c2ccc(C(F)(F)F)cc2)cc1OCC 587866532 FXPUDNSIOGIGHC-UHFFFAOYSA-N 355.385 3.876 30 1 FHEF COc1ccc2c(c1)[C@@H](c1c(F)cc(C#N)cc1[N+](=O)[O-])N(C(C)C)CC2 962095691 ZNEKCJJVCCAZQY-FQEVSTJZSA-N 369.396 3.970 30 1 FHEF Clc1cc(-c2ccc(/C=N\n3cnnc3)o2)ccc1Br 1197809 RBYNZXGGTOXOGC-FXBPXSCXSA-N 351.591 3.836 30 1 FHEF O=C(NO)c1ccc(-c2ccc(CNCc3ccccc3Cl)cn2)s1 40766921 JLPUCDUSZUWOJD-UHFFFAOYSA-N 373.865 3.872 30 1 FHEF CCc1cnc(N2[C@@H](C#N)[C@H](c3ccc(C#CC(C)C)cc3)[C@@H]2CO)s1 95898320 DBBLKINRPPNEJI-UFYCRDLUSA-N 365.502 3.570 30 1 FHEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)cc1 100704109 PJJKPKLQWPXUFR-UQNFDQQLSA-N 355.434 3.993 30 1 FHEF CCc1ccc(/C(C)=N/OCc2ccccc2[C@H](OC)C(=O)NC)cc1 103175700 YPIKIMCJDGMFOJ-VRMLFSPKSA-N 354.450 3.623 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccccc1OC(F)F)O2 587381965 JIZYNZLYZUXDMX-IBGZPJMESA-N 358.344 3.953 30 1 FHEF Cc1c(O)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894714 WXPCQOHSHSNSCD-UHFFFAOYSA-N 366.219 3.857 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCCC2)c(OC)c1 587903249 BAVXCXMAYOUYNG-UHFFFAOYSA-N 369.848 3.993 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cn2ncnc12 587914396 DQRFGNZENXHVRY-UHFFFAOYSA-N 351.715 3.810 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](O)[C@@H]12 2356413741 JKQFUJQGYGIBAN-UWHLTILDSA-N 374.477 3.790 30 1 FHEF O/N=C1/CCc2cc(-c3[nH]c(C4CCNCC4)nc3-c3ccncc3)ccc21 84466157 XUFXPPUENFNHAF-DIBXZPPDSA-N 373.460 3.730 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 473245222 WULOIBNYBPVLMK-JIXKXSJPSA-N 370.537 3.592 30 1 FHEF CC(C)=CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2 653857050 VVFCWFGNLTVHBL-CULIEIDSSA-N 374.400 3.559 30 1 FHEF CCOC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)ncc2[nH]1 587913426 ULWNJERRGRCQCD-UHFFFAOYSA-N 354.793 3.801 30 1 FHEF CCCCCCCC[C@@H]1[C@@H]2C=C[C@]3(O)C(C(=O)O)=C[C@H](O)[C@@H]4C[C@@H]1[C@@H]2[C@@H]43 2356380075 QDCDHKOPSMMVOJ-UBVCQKJZSA-N 360.494 3.538 30 1 FHEF C=CCn1c(C)nc2ccc(Nc3nc(NCCO)nc4ccccc34)cc21 103260268 UCZJLMQDNCNPSN-UHFFFAOYSA-N 374.448 3.622 30 1 FHEF Cc1cccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)N=C(N)N)c1 29039647 DRKBFXVHPHQNHB-UHFFFAOYSA-N 366.852 3.584 30 1 FHEF COc1ccc(Oc2ncccc2/C(=N/O)N(C)Cc2ccco2)cc1 72103549 QEAJGNBBIHNWON-UZYVYHOESA-N 353.378 3.743 30 1 FHEF C=C1[C@@H](CC/C(C)=C\C(=O)OC)[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@H]1O 238748275 GPQXIRVFAHARHD-CQQACMTGSA-N 350.499 3.626 30 1 FHEF N#Cc1cc(Br)c2[nH]c(-c3csc4c3CCOC4)nc2c1 587032253 RAICOAFIOXWCSO-UHFFFAOYSA-N 360.236 3.998 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N)c(C#N)c2)N1 587745309 FFTWCKFLJMLNCB-VVVCHXIZSA-N 360.230 3.666 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS)(C(F)(F)F)N1 587707883 XUJPCDYKXGSBNX-KBUNVGBDSA-N 358.198 3.810 30 1 FHEF C#CCOc1ccc(-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)cc1 587564408 RMSLMPAUNVBUKK-UHFFFAOYSA-N 372.178 3.913 30 1 FHEF COCCCNC(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901692 NPNWDQSQVQMGSF-UHFFFAOYSA-N 357.837 3.515 30 1 FHEF O=C(/C=C/c1ccccc1O)c1cc(I)ccc1O 1857656819 CRXCCJADDKRVQV-FNORWQNLSA-N 366.154 3.599 30 1 FHEF Oc1nc2ccc(C3=NNC(=NCc4ccccc4Cl)SC3)cc2[nH]1 1857773135 RBCSVTVZZDFGMB-UHFFFAOYSA-N 371.853 3.519 30 1 FHEF CC[C@@]12C=CC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2 27977556 VOZXRXOIPRASLL-KRWDZBQOSA-N 353.201 3.932 30 1 FHEF COc1cc(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 28713801 KBBBTQYITILIOW-JMQWPVDRSA-N 369.373 3.916 30 1 FHEF C[C@]1(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@@H]12 2356654907 OWFLSPIWPBVLBX-HRQSHJORSA-N 362.466 3.906 30 1 FHEF CCCCC[C@@H](O)/C=C/[C@H](C(C)=O)[C@H](C=O)C/C=C\CCCC(=O)O 32787966 MLLWPVVMXGUOHD-WILRFSIMSA-N 352.471 3.705 30 1 FHEF CC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)O[C@@H]2[C@@H]1O 535386634 QJQOZQGLFNQSKQ-TVXDRXDOSA-N 360.494 3.796 30 1 FHEF in-vitro C=CC1=C(C)C(=O)C=C2[C@]1(OCC)CCC1=C(C)C(=O)C=C[C@]21OCC 2382219838 XTEMPHKCHOVAKD-FCHUYYIVSA-N 354.446 3.798 30 1 FHEF Cc1cccc(C#N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880149 SAVBDPZOGAJAOY-UHFFFAOYSA-N 357.240 3.884 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1CN 587901206 VPUGJIJMURRERT-UHFFFAOYSA-N 350.643 3.970 30 1 FHEF O=C[C@@H]1C(Cl)=Nc2nc3ccccc3n2[C@@H]1c1ccc([N+](=O)[O-])cc1 5940280 IIHHDYRUNUHMBF-SWLSCSKDSA-N 354.753 3.631 30 1 FHEF C#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)c(C)nn12 13438653 RZAVUFOOSFLHIY-UHFFFAOYSA-N 364.880 3.600 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@@](C)(O)CC(=O)O 2356408620 LCXMQGJXOTYBJT-RFGKEDTNSA-N 352.471 3.856 30 1 FHEF C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@@H]3OC(=O)C(C)(C)[C@@H]3[C@@]2(C)CC(=O)O)O1 2356785631 ALHPDGJOEFXLIT-QHLWUURLSA-N 350.455 3.569 30 1 FHEF O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccccc3O)cc2)S1 38267036 LULMUXFXDSSSRB-LFXKSGLVSA-N 351.383 3.612 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccccc1-n1nc(C)cc1C(=O)O 587902936 SLVHMQNKKOUJLO-UHFFFAOYSA-N 366.804 3.941 30 1 FHEF Cc1ncc(C#N)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881638 UXWXMRXADLZXEV-UHFFFAOYSA-N 372.255 3.587 30 1 FHEF CN1CCc2c(Br)cccc2[C@]12C=COc1cc(C#N)ccc12 963279300 GLJSRGXAQBYSGM-IBGZPJMESA-N 367.246 3.958 30 1 FHEF O=C(/C=C/c1ccc(CNCc2ccc3cccc(Cl)c3n2)cc1)NO 1772579465 VBXSWDLTIRIPFI-DHZHZOJOSA-N 367.836 3.697 30 1 FHEF CC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2ncc[nH]2)c2ccccc2)[C@H]1O 13559527 QMCAMGMZXSUQIP-LEWJYISDSA-N 374.444 3.561 30 1 FHEF COc1cc(/C=C/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O 49068624 QWMYYGNLMQEGNV-GGWOSOGESA-N 354.402 3.886 30 1 FHEF biogenic,in-vitro CCn1c(NC2CCCC2)nc2c(C#Cc3cccnc3)csc2c1=O 299828873 HLQKOZDSXWHOTB-UHFFFAOYSA-N 364.474 3.627 30 1 FHEF C=CC(=O)Nc1ccc(-c2nc3c(Br)cc(C#N)cc3[nH]2)cc1 587243620 GORPQSSBOWYWMM-UHFFFAOYSA-N 367.206 3.989 30 1 FHEF COc1cc2c3c(c1)O[C@](CC#N)(c1cccc(OC(F)F)c1)[C@@H](C2)C3=O 587423144 RKCDMFPPLYHMSC-MGPUTAFESA-N 371.339 3.853 30 1 FHEF C=C(C)n1c(=O)n(C(=O)c2cccc(Cl)c2)c2ccc([N+](=O)[O-])cc21 1857759024 YJQOCROBWDHSBV-UHFFFAOYSA-N 357.753 3.544 30 1 FHEF CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@@](C)(=O)c1ccccc1 11688544 KGUVBHLPMGERAT-BCHFMIIMSA-N 374.421 3.642 30 1 FHEF C=CC(C)(C)c1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c(O)cc1O 15120985 CVVHAEVWEVLDEJ-UHFFFAOYSA-N 354.358 3.746 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)CCOC)cc2)cc1 113410824 WNYWHFXDENIUSK-GOSISDBHSA-N 365.473 3.569 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CCC(COCc1ccccc1)=CCC[C@@]1(C)O[C@H]21 1857757580 NHLGMBLHBDHDRU-ITTUMRLJSA-N 354.446 3.959 30 1 FHEF C=C1CC[C@H]2CCC3=C(C(=O)[C@@H](C(C)=C[C@H](OC(C)=O)C1)[C@H]3O)C2(C)C 2356481118 DRTGEVIELDJQLH-WQDJSCAQSA-N 358.478 3.897 30 1 FHEF COC1=CC(=O)C(O)=C(C[C@]2(C)[C@H](C)CC[C@]3(C)C[C@]4(CC[C@H]32)CO4)C1=O 2356335972 GADBSBRCTMKTAH-QWHRCTQUSA-N 374.477 3.882 30 1 FHEF COc1ccc(OC)c(NC2=N/C(=C3\C=CC=CC3=O)Nc3ccccc32)c1 104015117 YGAFTCVXDVQAKI-CJLVFECKSA-N 373.412 3.895 30 3 FHEF COC1C[C@H]2C3/C(=N/Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CCC2(C)[C@H]3C1 102950744 IYCRBPKMMSFIQU-DCOPHNQOSA-N 374.397 3.742 30 1 FHEF CC1=C(OCCCCCCCCN2CCN(C)CC2)[C@H](C)SC1=O 28137950 CYEPHHDWDDFWGA-KRWDZBQOSA-N 354.560 3.527 30 1 FHEF CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](S)C[C@H]1[C@H]2C(=O)OC 2356824943 HADQIRSOUZIFBL-GRGSLBFTSA-N 370.518 3.751 30 1 FHEF COC(=O)c1cccc(-c2ccc([C@@H]3COC4(C=CC(=O)C=C4)O3)cc2)c1 96916483 ZIHVSQKZNKLNMY-FQEVSTJZSA-N 362.381 3.620 30 1 FHEF CCCCCCCCN1C(=O)N2Cc3ccccc3[C@@H]2CS1(=O)=O 96020210 XTGCBCXHSFMWGP-KRWDZBQOSA-N 350.484 3.669 30 3 FHEF C=CC[C@@]1([C@@H](C)Cc2cc(OC)c(O)c(OC)c2)C=C2OCOC2=CC1=O 473119903 NLYYQPRJAOMDPF-ZSEKCTLFSA-N 372.417 3.505 30 1 FHEF COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1CN1CCCC1 299822044 NTDDWLRUVQHHNR-ZHACJKMWSA-N 367.445 3.901 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(/C=C/C(=O)O)cc2c1OCCO2 587911106 IPHLGOYQFOPOBJ-FARCUNLSSA-N 370.788 3.617 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(Br)c(C(=O)O)c1 587910446 BBBKRLHKCGYNKO-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF Cc1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)n1C 587750085 GJTFAZPOWNVXFZ-HUTHGQBESA-N 362.246 3.730 30 1 FHEF N#Cc1nc(Cl)cc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c12 587139609 LWZYOCWCDAJKRG-UHFFFAOYSA-N 352.112 3.851 30 1 FHEF C[C@]1(C(F)(F)F)C=C(/C(S)=N\CCC#N)c2cc([N+](=O)[O-])ccc2O1 26386699 SQOSTQAIAPBACI-CQSZACIVSA-N 371.340 3.934 30 1 FHEF NC(N)=Nc1nc(-c2c[nH]c3ccc(OCc4ccccc4)cc23)cs1 27631789 FNKLQJRPRLGPTD-UHFFFAOYSA-N 363.446 3.775 30 1 FHEF COc1ccc2cc3c(nc2c1)C1=C([Si](C)(C)C)C(=O)C[C@H]1C[C@H]3O 198003587 LLFGZHHEIQWCBU-MLGOLLRUSA-N 353.494 3.901 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccnc2)N1 587776334 WPVWEDQXQNJMQR-GTNSWQLSSA-N 360.230 3.675 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1N1CCCC1=O 587901520 GWRFJKXUMQLSBS-UHFFFAOYSA-N 370.792 3.783 30 1 FHEF CC(=N)[C@@H](C#N)C(=O)CSc1nnc(Nc2c(C)cccc2C)s1 4005356 IFBLGDZARQGEQB-GFCCVEGCSA-N 359.480 3.739 30 1 FHEF C/C(=N/N=C(\S)N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1 40556710 YWCBXCXRLIJFJM-STZFKDTASA-N 373.913 3.567 30 1 FHEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@H](c1ccc(O)c(OC)c1)[C@H]2C 59586162 GNQYZMRFCCUTTG-COUJQRIBSA-N 356.418 3.709 30 1 FHEF biogenic,in-vitro CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)CC(=O)/C1=C/N(C)C 587471023 XXISVNMJZPOASA-FPIZWNAKSA-N 371.477 3.883 30 1 FHEF C=C(C)CO[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587602524 YLQPYPQUVBNOFK-LQWHRVPQSA-N 352.386 3.848 30 1 FHEF Cc1cc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)no1 587793773 KVQSXBBGBAEMSC-XXFAHNHDSA-N 364.218 3.576 30 1 FHEF C=C(C)[C@H]1Cc2c(ccc(O)c2O)[C@H]1CC(=O)c1ccc(O)cc1OC 2356481699 YUFRMAIFQLLTCL-HZPDHXFCSA-N 354.402 3.917 30 1 FHEF CC[C@@H](C)[C@@H](C[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O 29550915 UWKBMLKSEHDNOL-BZZMCLGOSA-N 363.523 3.656 30 1 FHEF COC(=O)C1=CC(=O)[C@H](C(C)C)CC(=O)[C@@H](C)CCC[C@@H](C)CC(=O)C1 2356518405 OWHOHGUNUYXGTA-VKJFTORMSA-N 364.482 3.692 30 1 FHEF COc1cc(/C=C2\CC[C@H](CN3CCCCC3)C2=O)cc(OC)c1OC 38260894 VJPAOOMGHIQOAF-ABPVARSCSA-N 359.466 3.561 30 1 FHEF C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)c(C#N)c3)c2C)C(=O)N1C 73140040 YNQGWSBHUTUXEY-UYMBLXCVSA-N 368.437 3.637 30 1 FHEF CN1CCC(N(C)/C(=N\O)c2ccc(Oc3ccc(Cl)cc3)nc2)CC1 72101069 AAKSACKBDNERFX-QOCHGBHMSA-N 374.872 3.689 30 1 FHEF C/C(=C\C(=O)[C@H](C)CCC[C@]1(C)OC/C(=C\CO)CC[C@@H]1O)C(C)C 263636063 CFWFJIRDZVFKJB-ABAORSMWSA-N 352.515 3.813 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)C(C)(C)[N+](=O)[O-])cc1 587906179 TYLJIVVBWZPFOH-GOSISDBHSA-N 359.809 3.837 30 1 FHEF COC(=O)[C@@H]1CCC[C@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963186048 FVYUBOFVSOOHPU-FUDKSRODSA-N 360.457 3.978 30 1 FHEF COC(=O)[C@]1(C)CC(=O)C=C2[C@@]3(C)C=C(c4ccoc4)O[C@]21CC[C@@H]3C 2356333746 VXAWMXLXZCKLAP-JSKFIWTKSA-N 356.418 3.904 30 1 FHEF COc1ccc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc1 103271579 ZPVJCJKAGCISAT-UHFFFAOYSA-N 361.405 3.530 30 1 FHEF C=C(C)[C@H]1[C@H]2CC(=O)CC[C@@]1(C)c1c(O)c(O)c(C(C)C)c(O)c1C2=O 2356528212 VAYFTJRZFXLRHF-PYDTXJQDSA-N 358.434 3.942 30 1 FHEF COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccccn1 28871087 UDLPNCGYMZGZMY-BQYQJAHWSA-N 366.461 3.804 30 1 FHEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)[C@H](C)CC)CC1 2356684192 MPMPLEDZOKHDDC-RDBAUFEQSA-N 364.482 3.969 30 1 FHEF CCOc1ccccc1Oc1ncccc1/C(=N/O)n1nc(C)cc1C 72102834 JHUWMIBVJZSLSP-PYCFMQQDSA-N 352.394 3.770 30 1 FHEF N#C[C@@H]1CCCN1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1 221601016 JQAKDZGKAYRALF-KRWDZBQOSA-N 374.419 3.628 30 1 FHEF C=CC[C@]1([C@@H](C)Cc2cc(OC)c(O)c(OC)c2)C=C2OCOC2=CC1=O 473119902 NLYYQPRJAOMDPF-YEJXKQKISA-N 372.417 3.505 30 1 FHEF Cc1c(F)ccc2c1[C@H]([C@H](C=O)c1ccc(Cl)cc1[N+](=O)[O-])NCC2 962303146 VFJADKKAZCKHKU-KDOFPFPSSA-N 362.788 3.865 30 1 FHEF O=c1c2ccccc2c(/C=N/c2ccccc2O)c(O)n1-c1nccs1 169692328 NGCROYPAPANCBJ-SRZZPIQSSA-N 363.398 3.609 30 1 FHEF CC(C)C/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O 1857593035 GITBLIOWSNDYJO-MWWIPNPYSA-N 373.449 3.802 30 1 FHEF O=C1CS/C(=N/N=C\c2cccc3ccccc23)N1C(=O)c1ccccc1 1857764088 OGXSDEAYEIHESH-HAVYBMPNSA-N 373.437 3.946 30 1 FHEF C#CCSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(OC)cc1 28949079 PLOJZQDIEJMLND-UHFFFAOYSA-N 356.472 3.798 30 1 FHEF N#CCOc1ccc(Nc2nc(Nc3cccc(O)c3)ncc2F)cc1 35876396 GKHSBHLDGUQELD-UHFFFAOYSA-N 351.341 3.711 30 1 FHEF C=C[C@@]1(C)C=C2CC[C@H]3[C@@](C)(CC[C@@H](OC(C)=O)[C@]3(C)C=O)[C@@H]2C[C@@H]1O 299831081 DINAQASJKYTZTC-ZOSSLFJCSA-N 360.494 3.833 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N)c(C#N)c2)N1 587751207 WWTKFQYDKATPQP-HUTHGQBESA-N 360.230 3.666 30 1 FHEF COc1ccc2c(c1OC)[C@]1(CCCC3=C1C[C@H](CC#N)O3)N(C)[C@H](C)C2 962628276 HCVIGPGHYPSYGT-WEBUEUPWSA-N 368.477 3.916 30 1 FHEF O=C1Nc2ccc(F)c(F)c2[C@](C#Cc2ccccc2)(C(F)(F)F)N1 6578447 AXPZCYNWMKYLLF-MRXNPFEDSA-N 352.262 3.909 30 1 FHEF CCC[C@@H](C)Nc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1 113409469 SNQHXUXSDXWQKG-IAGOWNOFSA-N 364.493 3.544 30 1 FHEF CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](O)C2=CO1 33982690 ZFOBGKZKFOAYTR-QXIWSNAGSA-N 350.842 3.521 30 1 FHEF C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@@H]1C[C@H]3O 141715959 IYUCSYOUMNJQMK-PNNQKZSISA-N 360.494 3.668 30 1 FHEF Cc1ccc([S@@+](N)(=O)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 377848893 UOSJEFHYGJFGNJ-QFIPXVFZSA-O 359.258 3.771 30 1 FHEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](n3ccnc3)C[C@@H]12 473136644 TYOXIARGQUYXDO-RMLDPDKQSA-N 350.462 3.911 30 1 FHEF COC(=O)c1ccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2c1OC 587067408 YQXKRNSMODQAOS-UHFFFAOYSA-N 354.793 3.720 30 1 FHEF CCc1cc(N)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878450 DWJLYANAFFARSB-UHFFFAOYSA-N 361.272 3.848 30 1 FHEF N#Cc1ccccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875357 SQZAEVJJXKSLNO-UHFFFAOYSA-N 357.240 3.770 30 1 FHEF N#Cc1ccc(-n2cc(COc3ccc(F)cc3)nn2)cc1C(F)(F)F 1772600216 RLMHOMPROCVROL-UHFFFAOYSA-N 362.286 3.876 30 1 FHEF CC1=NC2=C(C(=O)CCC2)[C@H](c2cccnc2)/C1=C(\O)OCCOC(C)C 19898401 DNFZOIOJWGWKEN-AZZGVMCLSA-N 370.449 3.858 30 1 FHEF C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C 14952524 VDYACOATPFOZIO-PZVFOTJXSA-N 356.418 3.766 30 1 FHEF Cc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1 16934216 YTDGNRCPDYAMPJ-SMFDUERQSA-N 352.415 3.927 30 1 FHEF C=C[C@@]1(C)C[C@@H]2OC(=O)C[C@]3(C)[C@@H](C(C)(C)C(=O)OC)CC[C@](C)(O1)[C@@H]23 33830683 SJYXNXQXSGXBCQ-CMKJHORQSA-N 364.482 3.657 30 1 FHEF biogenic,in-vitro C=CC(C)(C)[C@@]12CCN(C)[C@@H]1N(C(C)=O)c1cc(Br)ccc12 49017415 FDLDLVGSFPJRLS-SJLPKXTDSA-N 363.299 3.927 30 1 FHEF biogenic Cn1nc(C(C)(C)C)cc1/C(O)=N/c1ccc2nc(-c3ccoc3)nn2c1 74387309 UOOKZFPZSLPUBY-UHFFFAOYSA-N 364.409 3.657 30 1 FHEF Cc1cccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1 95591481 FLOSOQYXYAJVAG-UHFFFAOYSA-N 366.424 3.998 30 1 FHEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(/C=N/OCC2CC2)cc1 103176237 RYMKGACMWHNCJE-LSHDLFTRSA-N 373.359 3.687 30 1 FHEF COc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)c(OC)c(OC)c1 653794135 XBIDKKDEXJGYRT-OCIXRKKMSA-N 370.401 3.722 30 1 FHEF CC(=CCCC(C)=CCCC(=CC(=O)c1cc(O)ccc1O)C(=O)O)CO 2356453094 NNMYUEIQQGJWFO-UHFFFAOYSA-N 374.433 3.737 30 1 FHEF C=CCNC(=O)[C@@H](C(C)C)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1 28953020 OVCGPCGNVPDGHY-FXAWDEMLSA-N 365.477 3.612 30 1 FHEF CCC1=C(C(=O)OCC2CCCCC2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1 73313782 NWGJTLJGUOVTLN-LJQANCHMSA-N 367.449 3.700 30 1 FHEF N#C[C@@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)c1ccccn1 95867986 ZPQDBJZXRDWSBD-YPAWHYETSA-N 373.456 3.532 30 1 FHEF N#CCCCn1c(O)c(/N=N\C(=O)[C@H](O)c2ccccc2)c2ccccc21 102604824 HBXDKWHLKWRDJO-LINNUKDLSA-N 362.389 3.995 30 1 FHEF C=C1C(=O)O[C@@H]2[C@@H]1C/C=C(\COC(C)=O)CC/C=C(\C)CC/C=C(\C)[C@H]2O 238740578 YTTIJMUWWAOHLU-XABNFKRBSA-N 374.477 3.791 30 1 FHEF N#Cc1cc(O)cc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1 587189306 AHLXMNYULWAANF-UHFFFAOYSA-N 365.348 3.583 30 1 FHEF Cc1cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn12 587891307 XWDVYAGJYFJTNK-UHFFFAOYSA-N 372.255 3.660 30 1 FHEF COc1cc(C#Cc2cc(Cl)ccc2OC)c2nc(Cl)[nH]c(=N)c2c1 587911275 CBGNPWBAHIDSEN-UHFFFAOYSA-N 374.227 3.766 30 1 FHEF CC1=[N+](C)N(c2ccccc2)C(=O)[C@@H]1/N=C\c1c(Cl)cccc1Cl 18042779 NUHLJLPQJFXWKP-BYINCCNUSA-N 361.252 3.846 30 3 FHEF C=C(C)CNCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1 1846096 QJPROCZAUFTKEV-UHFFFAOYSA-N 356.853 3.700 30 1 FHEF in-man O=C(O)c1ccccc1SC1=CC(=O)c2c(Cl)ccc(O)c2C1=O 26731106 QZENGGZGUYQGRR-UHFFFAOYSA-N 360.774 3.799 30 1 FHEF C/C(=N\Nc1cc(C)c2ccccc2n1)c1cn(C)n(-c2ccccc2)c1=O 89469892 SZYFFEIJRPJACM-LFVJCYFKSA-N 371.444 3.869 30 1 FHEF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1 586915801 IDBYHICAOVNTDV-KKSFZXQISA-N 356.385 3.523 30 1 FHEF COc1ccc([C@]2(C[C@@H](C)C#N)CC(=O)c3cc(C)cc(N)c3O2)cc1 587386124 IHXWMWHFNVXAAP-SZNDQCEHSA-N 350.418 3.996 30 1 FHEF C=CC(C)(C)c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587954874 HBMMESUSCTUFMW-UHFFFAOYSA-N 371.462 3.836 30 1 FHEF COc1cc([N+](=O)[O-])ccc1/C=N/Nc1nnc(Cl)c2ccccc12 1772648856 WBGWOQHOYSYZQX-GIJQJNRQSA-N 357.757 3.646 30 1 FHEF C=CCC1=C[C@](OC)(C(C)=Cc2ccc(O)c(OC)c2)C(OC)=CC1=O 2356434925 JSWLJDNWLQCBNE-NRFANRHFSA-N 356.418 3.805 30 1 FHEF CC[C@H](C)C(=O)Oc1c(O)cc(OC)c(C(=O)C=Cc2ccccc2)c1O 2356471824 ZYWRDXVAUPKYLO-ZDUSSCGKSA-N 370.401 3.954 30 1 FHEF CC1=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)c2ccc(O)cc2)[C@@H](C(C)C)[C@H](O)C1 2356674568 NGYZWSYKACZQMP-BEZXDORVSA-N 374.477 3.838 30 1 FHEF CC1(C)CC(=O)C=C(c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C1=O 61921072 CUJZOIZATDOTBL-UHFFFAOYSA-N 368.454 3.709 30 3 FHEF Cn1c(=O)c2cc(C(=O)Nc3cccc(C#N)c3)sc2c2ccccc21 6771933 RUPLOMOBROZITG-UHFFFAOYSA-N 359.410 3.877 30 1 FHEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 103520554 LIRMCJYALCUCCV-KAKMCVKYSA-N 356.378 3.966 30 1 FHEF CCOc1ccc2c(c1)NC(=O)[C@H]([C@@H]1OC(c3ccccc3)=CC1=O)S2 102946043 ORVDMFFAKNGAAC-MOPGFXCFSA-N 367.426 3.507 30 1 FHEF C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3OC(C)=O 100076599 GGCDQFFYAFEDMA-NBTROFBBSA-N 360.494 3.667 30 1 FHEF biogenic,in-vitro Cc1cc(C)nc(/C(N)=N/c2nc(-c3ccccn3)cc3ccccc23)n1 27554789 YKSJLEVXPOMXPZ-UHFFFAOYSA-N 354.417 3.741 30 1 FHEF in-vitro CC(C)(C)NC(=O)[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CCN4C3=CC[C@@]21C 100819533 RNZZVODXMPJOQO-MSQSPTIYSA-N 356.510 3.790 30 1 FHEF CC(=O)OC(C)(C)[C@@H]1CC2=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@@H]1OC(=O)C(C)C 2356505407 DCMJUVYIZMYNQN-IQRRUJBNSA-N 364.482 3.848 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1C(=O)CC2 587887781 ADCACUALXVPHLJ-UHFFFAOYSA-N 372.251 3.833 30 1 FHEF CC(C)C[C@@H](C(=O)NO)C(=O)N(CCCCc1ccccc1)CC(C)C 35269433 DGXKMNLXKGTUJY-IBGZPJMESA-N 362.514 3.662 30 1 FHEF C#CCN1C(=O)[C@]2(OC[C@@H]3Cc4ccccc4[C@H]3C=C2C)c2ccccc21 66124039 NFWVXJSXXNNEFS-VAXXYWNWSA-N 355.437 3.794 30 1 FHEF C[C@@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)CCC(=O)O 253995401 PBKZPPIHUVSDNM-NWUMPJBXSA-N 358.478 3.890 30 1 FHEF O=C(CCc1csc(/C=C/c2ccc(Br)cc2)n1)NO 1857547354 OSYVKTYZELVKCQ-FPYGCLRLSA-N 353.241 3.514 30 1 FHEF CCCCC(=O)C1=C[C@@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@H]3C1 27711468 VHWLVTFNNRYYCX-TVLQYADYSA-N 367.489 3.660 30 1 FHEF C=C(C)[C@@H]1Cc2c(ccc(O)c2O)[C@@H]1CC(=O)c1ccc(O)cc1OC 2356481698 YUFRMAIFQLLTCL-HOTGVXAUSA-N 354.402 3.917 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2CCN2)cc1 587883656 RDBRUNOBTMJXRP-LJQANCHMSA-N 373.283 3.738 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2nc(Br)nn2c1 587912730 XHVNIQSOENJTTO-UHFFFAOYSA-N 362.614 3.554 30 1 FHEF CN(C)/C=C1\C(=O)CCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587103293 FEMQFOMDKFTPSV-SFQUDFHCSA-N 354.409 3.864 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(C)(=O)=O)CC[C@@]43C)[C@@H]1CCC2=O 211263958 VTSXFSYSSRLCLG-WSVRAQSBSA-N 368.539 3.943 30 1 FHEF CC(=O)C1=C(C)OC[C@H]2[C@H]1C[C@H]1c3c(c4ccccc4n3C)C[C@H]2N1C 2356387885 KNCXWZHFOQYNMD-VUBSUSDNSA-N 350.462 3.605 30 1 FHEF COc1cccc(/C=N/Nc2[nH]cnc3c4cc(C)ccc4nc2-3)c1OC 101897011 SDRSGGPDAMZASS-AUEPDCJTSA-N 361.405 3.834 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C[C@@H]1O[C@@H](c1ccc(OC)c(OC)c1)[C@@H]2C 2356470851 FRJUAHMCMUPARH-MXTMVPOJSA-N 358.434 3.845 30 1 FHEF C=C(C)CC=C[C@H](O)[C@H](C)CC(C)=CC(=C)[C@H](C)C[C@@H](O)C[C@H](O)CO 2356789981 DZALAFQCFRQMCW-YXIAPDDASA-N 366.542 3.529 30 1 FHEF C=C(C)CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12 33832023 OZAXEQSFFWNBNQ-UHFFFAOYSA-N 354.358 3.791 30 1 FHEF biogenic,in-vitro N#C[C@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCC1 95897779 HUDUUGKYIKKSDE-HBMCJLEFSA-N 365.477 3.558 30 1 FHEF CC(=O)C1=CC[C@H](c2ccc(C)o2)N(S(=O)(=O)c2ccc(C)cc2)C1 95566414 IEQKEUFULAPKJO-GOSISDBHSA-N 359.447 3.548 30 3 FHEF Cc1ccc(S(=O)(=O)N2CCC([C@H](C#N)c3ccccc3)CC2)cc1 206036136 PDVZAILPIAKZQI-HXUWFJFHSA-N 354.475 3.703 30 3 FHEF COC(=O)c1cc(OC)c(OC)cc1C#Cc1cc(Cl)ccc1OC 587900450 MIDWXHRXZPQSDT-UHFFFAOYSA-N 360.793 3.552 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C2COC2)c1 587882372 WNYJOOKRPKYWQV-UHFFFAOYSA-N 374.267 3.818 30 1 FHEF C#CCCC[C@@H]1CC[C@@]2(CC1=O)N[C@@H](C)Cc1c(OC)ccc(OC)c12 963631411 DHOIPROHVDRJIP-DMPWYTOCSA-N 355.478 3.606 30 1 FHEF CCCCCCCc1nc2[nH]c(=N)[nH]n2c(=O)c1Cc1cccc(Cl)c1 1857553219 UVBXEEWMCYTUSS-UHFFFAOYSA-N 373.888 3.587 30 1 FHEF C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOC(=O)c1ccccc1 1857565020 KWPHXPQQMKLBAA-UJNULRONSA-N 372.505 3.976 30 1 FHEF C[C@]12CC(C(F)(F)F)=NN1C(N)=N/C2=N\c1ccc(Cl)c(Cl)c1 28821110 LOWYZIIDYCCVFT-GFCCVEGCSA-N 364.158 3.734 30 1 FHEF C=C1[C@H](C)CC[C@]2(C)c3c(OC)c(O)c(C(C)(C)O)c(O)c3C(=O)C[C@H]12 33832624 NHLQPIOUCQBSFL-VPOQAHPWSA-N 360.450 3.780 30 1 FHEF biogenic CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@@H]1c1ccccc1 40943574 MALCJOJOMLAPAW-VQIMIIECSA-N 370.836 3.967 30 1 FHEF C=C(C)c1cn(-c2cccc(C(=O)/C=C/c3ccc(OC)c(O)c3)c2)nn1 71340638 YDKLWNFVNQZXKW-VQHVLOKHSA-N 361.401 3.911 30 1 FHEF CC(C)Oc1ccccc1Oc1ncccc1/C(=N/O)NC[C@@H]1CCCO1 72101138 VNUDTLSPMNCMBN-HNNXBMFYSA-N 371.437 3.566 30 1 FHEF CC[C@@H](C)C1=C(c2ccc(OCC=C(C)C)cc2)C(=O)N(OC(C)=O)C1=O 2356784085 NFEIVDQHCXSVSI-CQSZACIVSA-N 371.433 3.678 30 1 FHEF CCCCCCCCN1CN2Cc3cc(F)ccc3[C@@H]2CS1(=O)=O 96020147 LHBZNTLQSXCLAX-SFHVURJKSA-N 354.491 3.646 30 3 FHEF N#Cc1ccc(C(=O)Nc2nc(SCc3ccc(Cl)cc3)n[nH]2)cc1 6639567 XENLBTASNXDTDF-UHFFFAOYSA-N 369.837 3.874 30 3 FHEF CN1C(=O)/C(=C(/S)N(C)c2ccccc2)C(=O)c2cc(Cl)ccc21 100832880 YMZSSLOWXABMKK-OBGWFSINSA-N 358.850 3.777 30 1 FHEF C=C[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2 27899368 WWJNYGAZRNOKCU-KRWDZBQOSA-N 353.201 3.932 30 1 FHEF C=CCOC(=O)NC1CCC2(CC1)CC(=O)c1ccc(O)c(CCC)c1O2 587469095 HZCHMDOZIPKQHS-UHFFFAOYSA-N 373.449 3.904 30 1 FHEF NC(=S)N/N=C\c1ccccc1OCCSc1ccc(Cl)cc1 12729940 XHKYETSPFSDHAH-ODLFYWEKSA-N 365.911 3.678 30 1 FHEF COC(=O)[C@H](/C=N/c1ccccc1N)c1ncc(C(F)(F)F)cc1Cl 169691179 SGTNCHPQXYMALC-RHTPEETPSA-N 371.746 3.995 30 1 FHEF C[C@@]12OC(=N)[C@](C#N)([C@H]1c1ccccc1)C(C#N)(C#N)[C@H](c1ccccc1)O2 100116990 SECSTAJUVLINRG-RUOSDFBUSA-N 368.396 3.809 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@@](C)(O)CC(=O)O 2356408619 LCXMQGJXOTYBJT-LGEIONFXSA-N 352.471 3.856 30 1 FHEF C=C(CC(=O)[C@H](C)CCC[C@@]1(C)OCC(=CCO)CC[C@H]1O)C(C)C 2356441833 GFGVUFXKCXIGEE-MAODMQOUSA-N 352.515 3.813 30 1 FHEF CC(=CC(=O)[C@H](C)CCC[C@]1(C)OCC(=CCO)CC[C@H]1O)C(C)C 2356724887 CFWFJIRDZVFKJB-HBGVWJBISA-N 352.515 3.813 30 1 FHEF Fc1ccccc1NC(=S)N/N=C(\c1ccccc1)c1ccccn1 71341763 NUFUVFVOLUBCCX-PTGBLXJZSA-N 350.422 3.960 30 1 FHEF O=C(/C=C/c1ccc(CNCCC23CC4CC(CC(C4)C2)C3)cc1)NO 96906711 SKDPBLAJPMMTOI-AATRIKPKSA-N 354.494 3.901 30 1 FHEF C=CCOC(=O)C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353619 RJWNVRPSDLVSCH-TZIWHRDSSA-N 370.376 3.768 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)C(C)(C)C)nc1 587917118 BSEYGRBAAXUEGR-UHFFFAOYSA-N 363.866 3.716 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(Br)o1 587912381 NEGRQOCQCUOCAI-UHFFFAOYSA-N 369.598 3.891 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(OC)OC)ccc1[N+](=O)[O-] 587900019 IZHJYWAAZWWAMN-UHFFFAOYSA-N 361.781 3.948 30 1 FHEF COc1ccc2c(c1)[C@H](c1c(F)cc(C#N)cc1[N+](=O)[O-])N(C(C)C)CC2 962095700 ZNEKCJJVCCAZQY-HXUWFJFHSA-N 369.396 3.970 30 1 FHEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2ccc(Cl)nc2)c2ccccc12 1857555839 FUHKXACWJFMNDQ-QFBILLFUSA-N 368.820 3.501 30 1 FHEF CCCOc1cc(C#Cc2ccc(CC[C@@H](C)NC(C)=O)cc2)ccn1 113410985 CYIUBNOTBQRUKU-QGZVFWFLSA-N 350.462 3.727 30 1 FHEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccccc2[nH]1 587088956 GSMDRPPSBFEIIC-UHFFFAOYSA-N 362.176 3.645 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cnc1C(=O)O 587913648 ASZLRQVMFSETCH-UHFFFAOYSA-N 355.699 3.860 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nnc(S)n2C)cc1 587919086 RNNZGMABBYAKOS-UHFFFAOYSA-N 355.850 3.833 30 1 FHEF C[C@@]1(c2cc(C#N)ncn2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963204547 MFASLHBLKNKRHB-GMAHTHKFSA-N 365.440 3.735 30 1 FHEF Cc1c(O)ccc2c1[C@@]1(CCC[C@@H](CCCCC#N)C1)N[C@H](C(=O)O)C2 963490585 KYTMPNGXTQAOAP-KUDFPVQQSA-N 356.466 3.769 30 1 FHEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@H](c1ccc(O)c(OC)c1)[C@@H]2C 2356357112 GNQYZMRFCCUTTG-OFJUQXPPSA-N 356.418 3.709 30 1 FHEF CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C=C([C@H](C)C(=O)OC)C(=O)C=C12 2356462341 NYZIXAJGLFVBPK-WPSKPGTISA-N 360.450 3.545 30 1 FHEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1coc2ccccc2c1=O 861554 PQIQKQJWCWHBAB-KOXKPCSVSA-N 365.385 3.774 30 1 FHEF COc1ccccc1N1CCN(CC/C(=N\O)c2cc(C)sc2C)CC1 13861779 XUCDKYNDDOUUDO-DYTRJAOYSA-N 373.522 3.764 30 1 FHEF NC(=S)N/N=C(/C=C/c1ccc(Br)cc1)c1ccccc1 72114713 UAJLSLYNXZTXHH-NCOWYRMISA-N 360.280 3.700 30 1 FHEF CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)OC[C@H](O)CO 138898074 JQIUXUDRBWTUPQ-UCNUHKKNSA-N 368.514 3.875 30 1 FHEF CCOc1ncc(CN2CCC(N(C)Cc3ccccc3C#N)CC2)s1 299860904 JWHSLHJXWIZXPU-UHFFFAOYSA-N 370.522 3.510 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-n2ncc(C(=O)O)c2C)cc1 587906543 JYSWEXFDZXACHP-UHFFFAOYSA-N 366.804 3.941 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(Br)n1 587910527 GHMRMRITQWFARE-UHFFFAOYSA-N 367.586 3.814 30 1 FHEF CC1(C)C=Cc2c(O)cc(O)c(C(=O)/C=C/c3ccc(O)cc3O)c2O1 1772643665 TZDZEGLUQAONDH-GQCTYLIASA-N 354.358 3.589 30 1 FHEF COc1cccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)c1OC 36382228 NKBRGZMUHHBEFC-CQSZACIVSA-N 352.386 3.963 30 3 FHEF CC[C@@H](CO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)OC 72183812 PWZSNUXURPMCNL-SCLBCKFNSA-N 374.433 3.570 30 1 FHEF CCCc1c(O)ccc2c1O[C@@H](c1cccc(OC)c1OCC#N)CC2=O 587466650 ATWRBUGNMRGUGM-LJQANCHMSA-N 367.401 3.962 30 1 FHEF Cn1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2n1 587886113 CGJRWNWOSBDXNS-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccccc2nn1 587890565 MKUWRSJROIYAKO-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF CNCc1cc(Br)c(C#Cc2cc(Cl)ccc2OC)o1 587912051 DZAFHBZRUBCMST-UHFFFAOYSA-N 354.631 3.823 30 1 FHEF C=CCc1c(O)ccc([C@@]2(C)NCCc3c(OC)ccc(Cl)c32)c1O 963269550 KNYIIOPHBHXTFL-HXUWFJFHSA-N 359.853 3.898 30 1 FHEF CC(C=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O)=C[C@@H](C)[C@@H](C)O 2356619085 SSYPDPRDJOVODP-ZIAGYGMSSA-N 369.417 3.568 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCC(=CCO)CO 2356625088 ZNVMCCVYWCQYIP-KOUHRCEDSA-N 350.499 3.630 30 1 FHEF C=CCOc1cc(COc2cc(OC)c(OC)c(OC)c2)ccc1OC 27623038 QMVZTEYFXGISEN-UHFFFAOYSA-N 360.406 3.865 30 1 FHEF O=C1C=C(N2CCN(c3ccc(F)c(Cl)c3)CC2)C(=O)c2ccccc21 71295976 HGOQPHBIUJHEDX-UHFFFAOYSA-N 370.811 3.564 30 1 FHEF COc1ccc(OC)c(/C=C(/C(C)=O)c2cc(OC)c(OC)c(OC)c2)c1 71316210 FKNHOCLHHLXLQZ-YVLHZVERSA-N 372.417 3.859 30 1 FHEF O=C(O)c1cccc(/N=C2/C(Cl)=C(O)O[C@H]2OC(=O)c2ccccc2)c1 104020337 PBZUDAQSSDLDGD-WRDGEJPTSA-N 373.748 3.637 30 1 FHEF C=C(C)[C@H](C)CC(=O)[C@@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@H]1O 238734682 RGZQWWIRERFFQN-AVWOGHEFSA-N 352.515 3.813 30 1 FHEF FC(F)(F)c1nc(Cl)[nH]c2nc(C=NOCc3ccccc3)nc1-2 587190260 LWAPLSWWBABTFC-UHFFFAOYSA-N 355.707 3.527 30 1 FHEF Cc1c(NC(N)=O)cccc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587240563 VXCOTKAHZDMUCU-UHFFFAOYSA-N 359.311 3.919 30 1 FHEF N#C[C@@H]1CSC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587374229 OSDSMVUINPNCAT-QHLBDZCJSA-N 355.390 3.516 30 1 FHEF C=C(C)CO[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587602525 YLQPYPQUVBNOFK-LVCYWYKZSA-N 352.386 3.848 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(C(=O)O)ccc1Br 587910449 BFEDJENTAKNOLN-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CCC(COCc1ccccc1)=CCC[C@@]1(C)O[C@@H]21 1857627649 NHLGMBLHBDHDRU-BPBCIEFSSA-N 354.446 3.959 30 1 FHEF CC(C)=CC[C@@]12O[C@@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O 2356717806 FLHGDWCPJAQANJ-FCHUYYIVSA-N 368.429 3.806 30 1 FHEF O=C1C2=C(c3ccccc31)[C@@H](c1ccccc1Cl)N1C(=O)CSC1=N2 1626641 DFVHLAYCCFORGR-QGZVFWFLSA-N 366.829 3.934 30 1 FHEF N#Cc1sccc1-c1cc(-c2ccccn2)cn(-c2cccnc2)c1=O 34221660 ZMNWXHZSYLBCIG-UHFFFAOYSA-N 356.410 3.895 30 1 FHEF COc1ccc2c(c1)nc(/C=C/C(=O)/C=C/c1ccc(OC)c(O)c1)n2C 73158851 SPRXEECDPIESFD-RQBRCHNQSA-N 364.401 3.592 30 1 FHEF N#CCNC(=O)[C@@H]1CCCCN1c1cccc(-c2cccc(F)c2F)c1 82064342 DHGQBWYRGWRJAN-SFHVURJKSA-N 355.388 3.630 30 1 FHEF Cn1nc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c(F)c1O 587155039 IOYLKHIBLPAZSY-UHFFFAOYSA-N 368.212 3.846 30 1 FHEF Cc1oncc1C(=O)Nc1ccc(Cc2nc3cccc(C#N)c3[nH]2)cc1 587245212 QNIFIHFRUZCRAN-UHFFFAOYSA-N 357.373 3.574 30 1 FHEF C=CCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587445229 XWXSCHBNRMZNSS-QVKFZJNVSA-N 352.386 3.757 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2ccncc2)N1 587779780 VZNFLLSICSLVAO-JUKMUDQWSA-N 363.230 3.541 30 1 FHEF CCc1ccc([C@H](N)CC(=O)O)cc1C#Cc1cc(Cl)ccc1OC 587900565 OSLOVNVVDSVRKZ-GOSISDBHSA-N 357.837 3.785 30 1 FHEF C=C(C)[C@]1(O)CCC2=C3O[C@@](C)(CCC2=O)[C@H](OC(C)=O)CCC(C)=C[C@@H]31 2356330821 RWBIECFPGSVNFV-OZROYSPXSA-N 374.477 3.768 30 1 FHEF C=C(CC(=O)[C@H](C)CCC[C@@]1(C)O[C@@H]1CCC(=CCO)CO)C(C)C 2356660654 LECHPDAMCTWYFO-MAODMQOUSA-N 352.515 3.813 30 1 FHEF CC[C@H](C)C=C(C)C=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O 2356536585 YELFBSBOFKWHSL-ZDUSSCGKSA-N 369.417 3.895 30 1 FHEF CC=C(C)C(=O)OCc1c2c(c(OC)c3occ(C)c13)C(=O)[C@@H]1O[C@@H]1[C@H]2C 2356635628 FBZSDKQMXBAROQ-DHFGEULSSA-N 370.401 3.826 30 1 FHEF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3C(=O)C=C(C)[C@H]2[C@@H]3C1(C)C 238732585 NDAJKZJCHFSTHB-SSJYXTESSA-N 374.477 3.624 30 1 FHEF COc1cc(/C=C\C=C\C(=O)/C=C\c2ccc(O)c(OC)c2)ccc1O 95909819 JUDCTVXWYFNGQQ-YNYJRQSBSA-N 352.386 3.967 30 1 FHEF biogenic,in-vitro CCO/N=C(\C)c1ccc2nnc(C3(c4ccc5ncccc5c4)CC3)n2n1 96170365 OEISDDRPYWEVCT-VULFUBBASA-N 372.432 3.513 30 1 FHEF CN(C)/C=C1\C(=O)CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586988595 NMUYDISEXIAMDQ-RVDMUPIBSA-N 370.408 3.570 30 1 FHEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(C#N)c(F)c1 587867645 BRDPNGJPJHYCPT-UHFFFAOYSA-N 362.286 3.972 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)cc1O 587899469 DGQYDPXKNRZMFA-UHFFFAOYSA-N 352.615 3.799 30 1 FHEF Nc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1N 587090143 LTNPZUYONDEMRD-UHFFFAOYSA-N 366.187 3.652 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccnc1I 587917541 MGVVFNGWWVPBEV-UHFFFAOYSA-N 369.589 3.748 30 1 FHEF CC1CCC(/N=C(\O)[C@]2(C)CCC(=O)N2Cc2ccc3c(c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c1cc(F)c(F)cc1C#Cc1cc(Cl)ccc1OC 587915047 ILVKRJACOMCYCZ-UHFFFAOYSA-N 350.748 3.742 30 1 FHEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878545 JQBRXAPPCSKDGO-UHFFFAOYSA-N 367.663 3.939 30 1 FHEF N#Cc1nc(Cl)cc2nc([C@@H](N)Cc3cccc(C(F)(F)F)c3)[nH]c12 587112438 HHQPMBTYLRVOAE-JTQLQIEISA-N 365.746 3.744 30 1 FHEF CNc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894536 NYJUZLXRZVTGSQ-UHFFFAOYSA-N 365.235 3.885 30 1 FHEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2cccc(OCC(C)C)c2)s1 12339936 YSJXZIBLMLGCFP-CQSZACIVSA-N 358.463 3.846 30 1 FHEF C=C(C(=O)CC)[C@@H]1[C@@H]2[C@](C)(C(=O)[C@@H]1C)[C@]2(C)c1oc(OC)c(C)c(=O)c1C 14770911 AUWLGXGUAWEKFF-JVJMWDLUSA-N 372.461 3.529 30 1 FHEF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C(O)=C1C(C)(C)C(=O)CC[C@]12C 85925685 UYPGKYJDNWAADH-NRFANRHFSA-N 374.433 3.885 30 1 FHEF biogenic CC1=Nc2c(C#N)cnn2[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(/O)OC(C)C 100860001 KZLWDZXCXXGDCG-UKJPIOLTSA-N 367.365 3.553 30 1 FHEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C(=O)C=[N+]=[N-] 253654692 BYZYTRSYQSXYLC-UNUXFHLRSA-N 368.477 3.573 30 1 FHEF O=C1C=Cc2cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)ccc21 263620749 MKCKOQTXTLWFTQ-UHFFFAOYSA-N 352.821 3.512 30 1 FHEF in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C(Br)=C/F 587892399 RRJVQMVVYRELDO-NTMALXAHSA-N 365.029 3.861 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(Br)n1 587910694 ODVRBZSXOYZTHC-UHFFFAOYSA-N 358.022 3.954 30 1 FHEF CCOC(=O)c1cn2cc(C#Cc3cc(Cl)ccc3OC)cc(F)c2n1 587917974 XMWMIAOZLVOSND-UHFFFAOYSA-N 372.783 3.712 30 1 FHEF Cc1nc2c(oc3nc(C(F)(F)F)ccc32)c(=O)n1/N=C/c1ccccc1 653690511 OPTFWLMRVIXKAC-LSFURLLWSA-N 372.306 3.747 30 1 FHEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)C(=O)CCC(C)=CCC[C@]2(C)O[C@H]2C1 2356448773 ODXYURWJQNZDAO-LGYWMIHWSA-N 364.482 3.500 30 1 FHEF COc1c(C=CC(=O)c2cc(O)c(O)c(CC=C(C)C)c2)ccc(O)c1O 2356710284 XSKWOPNVQSNQQM-UHFFFAOYSA-N 370.401 3.922 30 1 FHEF O=C1C=CC(=C2N=C3C4=C(N=CN3N2)c2ccccc2CC42CCCC2)C=C1 104019870 CLFDEWLWSIUXFD-UHFFFAOYSA-N 368.440 3.682 30 3 FHEF Cc1ccc(-n2nc(C)c(/C=N/c3ccc4[nH]c(O)nc4c3)c2O)cc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c2cc(OC)c(O)c(OC)c2)C=C2OCOC2=CC1=O 473119900 NLYYQPRJAOMDPF-ASSNKEHSSA-N 372.417 3.505 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2oc(=O)c(C(=O)O)c(C)c2c1 587908889 LBAZKSAALCVRAI-UHFFFAOYSA-N 368.772 3.861 30 1 FHEF N#CCC[C@]1(c2ccccc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962702495 AGVAFIYHAMBDFA-PKOBYXMFSA-N 358.363 3.880 30 1 FHEF COC1=C(O)C(=O)c2c3c(c(O)c4c(C)cc(O)c1c24)C(C)(C)[C@@H](C)O3 6437591 GBRUZCJJJDUMPQ-MRVPVSSYSA-N 356.374 3.687 30 1 FHEF biogenic COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@H]2C#N)cc(OC)c1O 36023154 LJDCFLTXUCFDCB-FZKQIMNGSA-N 368.433 3.750 30 1 FHEF C[C@]1(c2cc(Nc3ccc(C#N)cc3)ccc2F)N=C(N)COCC1(F)F 169702886 LBGFFZGJEKCFTP-GOSISDBHSA-N 374.366 3.679 30 1 FHEF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)C=Cc1ccccc12 587605492 ZXLNZBYYWBOUEF-REWPJTCUSA-N 370.360 3.845 30 1 FHEF Cc1cc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587892881 GBUIKBTXIFVFNW-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF C#CCOc1cccc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962643575 XNMHDNVQCXNAMA-IVZQSRNASA-N 351.446 3.682 30 1 FHEF Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(C#N)c1 2382225147 ZCEJZCAAMYMZAO-UHFFFAOYSA-N 371.352 3.513 30 1 FHEF C=CCOc1cccn2c(N(C)C(=O)c3ccc(OC)cc3)c(CC)nc12 61905988 VMISVKRFUCQLKC-UHFFFAOYSA-N 365.433 3.747 30 3 FHEF C[C@@]12C=C[C@@H]3C/C(=N\C(N)=S)C=C(CCCC4OCCO4)[C@]3(CC1)C2 6040538 XYZUMWZPCCNGOJ-NRJBZJSWSA-N 360.523 3.907 30 1 FHEF COc1ccc(/C=C2/C(=O)C[C@]3(c4cccc(O)c4)CCN(C)[C@H]2C3)cc1 13744391 ABVYYLMONIBFMA-XTWSHAPKSA-N 363.457 3.789 30 1 FHEF COc1ccccc1N1CCN(Cc2cc(C#N)c3cccccc2-3)CC1 95561334 LQGNDHYNCHVOGU-UHFFFAOYSA-N 357.457 3.994 30 1 FHEF CC(=O)NCCc1ccc(C#Cc2ccc(Oc3ccccc3)nc2)cc1 113409697 GBKOOISTHSWHHU-UHFFFAOYSA-N 356.425 3.952 30 1 FHEF COc1cc2c3c(c1)O[C@](c1ccc(Cl)cc1)([C@@H](F)C#N)[C@@H](C2)C3=O 587420974 IXUWEFYZVCQFCD-QOKNQOGYSA-N 357.768 3.853 30 1 FHEF CC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C)=CC1=O 587824800 YSLXZYOSHMVDMF-PIGZYNQJSA-N 350.231 3.793 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccccc1CN1CCC(=O)CC1 587901737 PSFRXRFCPOESTL-UHFFFAOYSA-N 353.849 3.913 30 1 FHEF C[C@]12CCC(=NNC(N)=S)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 2356697675 YSALUCJHTGLMGQ-PYRNVERNSA-N 363.571 3.579 30 1 FHEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(O)cc2)C[C@@H]1c1ccccc1 40410465 LDRUXTSDAOIKIC-UYAOXDASSA-N 351.402 3.624 30 1 FHEF N#Cc1ccc(-c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2)cc1 118596421 LLSVDVIGFICOOZ-UHFFFAOYSA-N 367.453 3.746 30 1 FHEF CC(C)=CCC/C(C)=C\[C@H]1C[C@](C)(O)[C@H](CC2=C(O)[C@@H](O)CCC2=O)O1 238789167 AGIQMOPLGHERJR-CKMRUPAESA-N 364.482 3.514 30 1 FHEF COC(=O)Cc1c[nH]c2cccc(C#Cc3cc(Cl)ccc3OC)c12 587911566 VVDKTTPAWSDQPW-UHFFFAOYSA-N 353.805 3.945 30 1 FHEF C=C(C)[C@H]1Cc2cc3c(cc2O1)OC[C@H]1c2ccc(OC)c(O)c2O[C@@H]31 14650008 IJYFCLZEBZPQIZ-NBQZKYEYSA-N 352.386 3.890 30 1 FHEF biogenic,in-vitro COc1c(O)c2c(c(O)c1C(C)C)[C@@](O)(C=O)[C@H]1C(C)(C)CCC[C@]21C 14719608 SXTOFVDFNJJCGK-TYPHKJRUSA-N 362.466 3.714 30 1 FHEF biogenic,in-vitro C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(C)=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O 103090638 JSFOHQVKKXRNJH-NBTROFBBSA-N 360.494 3.667 30 1 FHEF N#CC1(c2ccccc2)CCN(CC(=O)c2c[nH]c3ccc(O)cc23)CC1 103237103 JELZFJBDSOXQGX-UHFFFAOYSA-N 359.429 3.614 30 1 FHEF C/C=C(\C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 142520256 ZGQONWTUIANWFM-UPKKBRNCSA-N 370.401 3.638 30 1 FHEF CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2-c2ccc(Cl)cc21 169329178 VCFNQRIQCYPGIY-QETBKQIWSA-N 358.869 3.838 30 1 FHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2c(F)cnc(Br)c2[nH]1 587189889 GGPZYTMUKYVEDB-QMMMGPOBSA-N 361.174 3.871 30 1 FHEF C=CCc1ccc(OCc2cn(Cc3ccc(F)cc3)nn2)c(OC)c1 1857632824 FKDYGPJLQNDZJW-UHFFFAOYSA-N 353.397 3.782 30 1 FHEF C#CCCN1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 1911583462 AORZRIWIZFPXDQ-IBGZPJMESA-N 369.262 3.816 30 1 FHEF COc1ccc2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)C(C(C)=O)=C2 3964625 XCEBILOQMYIRDM-FQEVSTJZSA-N 370.401 3.827 30 1 FHEF COc1ccccc1N1CCN(Cc2cccn2-c2ccccc2C#N)CC1 28112864 YKSOXDAKGBLDQE-UHFFFAOYSA-N 372.472 3.680 30 1 FHEF C[C@H](NCc1ccc(C#N)cc1)c1onc(-c2ccc(F)cc2)c1C(=O)O 2356310788 LSJLUEUGNBXFNE-LBPRGKRZSA-N 365.364 3.901 30 1 FHEF C=C1CC[C@H](C(=O)O)[C@](C)(CC(=O)c2ccoc2)CC=CC=C1C(=O)O 2356425829 SUKURVICCOAGDP-UZLBHIALSA-N 358.390 3.867 30 1 FHEF OCC/N=C(\O)c1cccc(-c2nccc3[nH]nc(C4CCCCC4)c23)c1 74388437 KTPQXVLNLPCYQM-UHFFFAOYSA-N 364.449 3.970 30 1 FHEF CC(C)=CCC/C(C)=C/[C@H]1C[C@](C)(O)[C@@H](CC2=C(O)CC[C@@H](O)C2=O)O1 238780352 XGLAPBBTLVEMKF-WRHGBYEFSA-N 364.482 3.514 30 1 FHEF C=C1CC[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(C)=O)[C@@H](O)[C@H]2[C@H]1C=C[C@]2(C)O 238781126 BXSRYJDBFLTMMB-KOZNWEIZSA-N 362.510 3.791 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C(F)F)nn([C@@H](C)C(=O)O)c1C 587915448 VKLXZBVLXXUDTR-JTQLQIEISA-N 368.767 3.837 30 1 FHEF C=CCn1ncc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587766798 XEGFRLOQKBRTRW-BMLIUANNSA-N 364.262 3.903 30 1 FHEF COc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2n1 586910506 PXZJRXDRPWQRCE-LJQANCHMSA-N 357.454 3.616 30 1 FHEF CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C)=CC1=O 587818420 DAZOKQUZVHTMAB-GTNSWQLSSA-N 350.231 3.793 30 1 FHEF CCOc1cc2c(cc1O)/C(=N/OC)C[C@@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 32068739 UEBKXOVVEDPLRF-GIAVJNOFSA-N 359.466 3.816 30 1 FHEF Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCOCC2)ccc2[nH]ccc12 45339772 MWKQDYOZWRAWMS-NSCUHMNNSA-N 373.460 3.832 30 1 FHEF NC(=S)NN=C1[C@@H]2CCC[C@@H]1[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 169297758 FZBXSVPFDCIYND-NCXUSEDFSA-N 364.518 3.678 30 1 FHEF C=C1[C@@H](OC(C)=O)CC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@@H]2O 169526763 WATFMUZELXSLIH-QIMBWWEKSA-N 362.510 3.769 30 1 FHEF C=CC[C@@](C)(N)c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 587257919 QZKLEHMVDHSWLB-HXUWFJFHSA-N 368.412 3.982 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cncc(Br)c1)O2 587370585 GQZBIKXSPBLOQE-KRWDZBQOSA-N 372.222 3.509 30 1 FHEF O=C1ON=C(c2ccc(Br)cc2)C1=Cc1ccc2c(c1)OCO2 1857623798 JEBVEWIZLLHQIY-UHFFFAOYSA-N 372.174 3.522 30 1 FHEF CC(=O)/C(=C(/Br)I)c1ccccc1 1636047 HFETZVUWYDOJFD-MDZDMXLPSA-N 350.981 3.774 30 1 FHEF COC(=O)c1cc(Br)c2nc(-c3ccc(F)cc3C#N)[nH]c2c1 587156977 FPZSPMKDLOYZHL-UHFFFAOYSA-N 374.169 3.790 30 1 FHEF C=CCn1ncc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587766805 XEGFRLOQKBRTRW-QGHHPUGFSA-N 364.262 3.903 30 1 FHEF N#Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587874858 ITTMSQUQVHDGCP-UHFFFAOYSA-N 357.240 3.770 30 1 FHEF COC(=O)c1ncc(C#Cc2cc(Cl)ccc2OC)cc1C(F)(F)F 587913907 NLAZGSDVSXYKEA-UHFFFAOYSA-N 369.726 3.949 30 1 FHEF N#Cc1cc(-n2cc(-c3ccncc3)nn2)ccc1OCc1ccccc1 1857650550 LJMDCVOVVSKEOV-UHFFFAOYSA-N 353.385 3.780 30 1 FHEF C=C1CC[C@@H](C(=O)O)[C@](C)(CC(=O)c2ccoc2)CC=CC=C1C(=O)O 2356425826 SUKURVICCOAGDP-JXFKEZNVSA-N 358.390 3.867 30 1 FHEF Cc1cnc(-c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2F)[nH]1 103251638 FGLFPBNDHWBRRY-KZNAEPCWSA-N 351.381 3.527 30 1 FHEF CN(C)Cc1nc2c(sc3ccc(-c4ccc(C#N)cc4)cc32)c(=O)[nH]1 45286123 PZACVAVZCMGALO-UHFFFAOYSA-N 360.442 3.738 30 1 FHEF N/C(C[C@@H](O)c1ccc2ccccc2c1)=N\N=C\c1ccc(F)cc1F 299825616 ZFWDZNMJHPLUHV-QVHMZZSFSA-N 353.372 3.933 30 1 FHEF COc1cc(C#N)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573199 SDBNTLUFTVNCEP-SIKLNZKXSA-N 373.364 3.975 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)N(C)C(C)(C)C(=O)N2 587909459 WSQTWNHSTXMNLJ-UHFFFAOYSA-N 354.837 3.915 30 1 FHEF O=C(O)c1cccc(/N=C2/C(Cl)=C(O)O[C@@H]2OC(=O)c2ccccc2)c1 5103165 PBZUDAQSSDLDGD-HJHGFDQJSA-N 373.748 3.637 30 1 FHEF COC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1 12339906 OLMPAYQFDVALIH-ZDUSSCGKSA-N 360.435 3.819 30 1 FHEF COc1ccc(C(=O)/C=C/c2cc(C)ccc2OCCN(C)C)c(F)c1 28475097 PTHMLKAYDUPQJQ-RMKNXTFCSA-N 357.425 3.979 30 1 FHEF O=C(/C=C/c1ccc(OC[C@H](O)CN2CCCCC2)cc1)c1ccccc1 28891095 NHNFAIQLGYZZCX-QGFLDLQWSA-N 365.473 3.808 30 1 FHEF COc1cc(-c2ccccc2)ccc1[C@H](C)C#Cc1c(C)nc(N)nc1N 64503653 DATCFVVEPPDLRQ-CQSZACIVSA-N 358.445 3.780 30 1 FHEF COc1cccc(CN/C(=N\O)c2ccc(Oc3cccc(F)c3)nc2)c1 72182905 CKOKHHIAHJPLLO-UHFFFAOYSA-N 367.380 3.947 30 1 FHEF CN(C)C(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O 102821284 KQAVXLJLCOYDRL-JCMHNJIXSA-N 366.446 3.866 30 1 FHEF Cc1c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)nnn1Cc1ccc(Cl)cc1 587073290 FKMNDBQRQVBRKM-UHFFFAOYSA-N 373.807 3.575 30 1 FHEF Cc1ccccc1[C@@]1(C=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815391 MDQZIVDCCKWICJ-KPZWWZAWSA-N 362.242 3.873 30 1 FHEF C=C[C@]1(C)CCC2=C(C1=O)[C@H](OC(C)=O)C[C@@H]1C(C)(C)CC[C@@H](O)[C@]21C 2356411010 GPIKUVRBCBZGET-IYTCPKSSSA-N 360.494 3.977 30 1 FHEF C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@H](O)[C@H]3C(C)=C[C@@H](O)[C@@H](C[C@@H]12)C3(C)C 2356738436 OOICAYFWTNSENZ-JCEXQQPVSA-N 362.510 3.625 30 1 FHEF C=CC[C@]1(c2ccccc2)C(=O)N2C[C@H]3CON(C)[C@H]3C[C@H]2c2ccccc21 199736858 DHOSWOIVTIAEPV-WLZNGNGHSA-N 374.484 3.698 30 3 FHEF CCOc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)s1 26820962 ISCRFGDFTBFBJN-UHFFFAOYSA-N 360.844 3.515 30 1 FHEF CCCC1=C[C@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 29214414 SLMFJWTXIZCNBN-HBUDHLSFSA-N 358.434 3.990 30 1 FHEF biogenic O=P(N/N=C/c1cccc[n+]1[O-])(Oc1ccccc1)Oc1ccccc1 169345752 CVSSCXLUAWYACX-XDJHFCHBSA-N 369.317 3.510 30 1 FHEF C=CCn1ncc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587766803 XEGFRLOQKBRTRW-DYZYQPBXSA-N 364.262 3.903 30 1 FHEF N[C@@H]1C[C@@H]1c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883336 HIRDOZGCGNKZCG-IEBWSBKVSA-N 373.283 3.518 30 1 FHEF C=C(C[C@H](O)C(C)=CCC[C@]1(C)O[C@@H]1CC[C@]1(C)O[C@H]1CO)C(C)C 2356450875 LTMLMBIVMJERPN-SSTJLMRISA-N 352.515 3.764 30 1 FHEF C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)C[C@H](C)CC)[C@@H]12 2356661820 RHNRTKTXTFENOC-YIPSCSJGSA-N 364.482 3.561 30 1 FHEF Cc1ccc(/C(=N/O)NC(C)C)c(Oc2c(F)c(F)cc(F)c2F)n1 72182798 LZSRXHRIXIZUGE-UHFFFAOYSA-N 357.307 3.873 30 1 FHEF CSc1ccc(Oc2cc(/C(=N/O)NCc3cccnc3)ccn2)cc1 72183474 SZKSHQXGIHIVJF-UHFFFAOYSA-N 366.446 3.916 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N)c(C#N)c2)N1 587751208 WWTKFQYDKATPQP-VVVCHXIZSA-N 360.230 3.666 30 1 FHEF Cc1cc(O)c(C(=O)/C=C/C=C2/N(C)c3ccccc3C2(C)C)c(=O)o1 40918815 BXUIKZAMCHNJEM-PFMZDYLOSA-N 351.402 3.704 30 1 FHEF C=C(C)[C@@H]1C[C@@H](OC(=O)C(C)C)[C@@]2(C1)C(C)=CC(=O)[C@H](OC(C)=O)[C@H]2C 141126536 GXNMXQLIPGCRBF-DDAMMTDISA-N 362.466 3.624 30 1 FHEF C#Cc1cc(-c2cnn(C)c2)cc2c1-c1ccccc1[C@]2(O)C(F)(F)F 143277732 WAEVYNSBSJQPQX-LJQANCHMSA-N 354.331 3.847 30 1 FHEF Cc1cnc(-c2ccc([C@@H]3[C@@H](c4ccccc4)[C@@]3(C)C(=O)NO)cc2)nc1 653711423 IFWFKBLRTALKJO-WOIUINJBSA-N 359.429 3.845 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-c2n[nH]c(=N)s2)cc1F 587916277 IIDUISGZGUXSLR-UHFFFAOYSA-N 359.813 3.819 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(c1)CCCC2 587888864 RALJRCLVHFSBTJ-UHFFFAOYSA-N 373.283 3.978 30 1 FHEF CCc1ccc([C@@]2(CC#N)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963609450 NJCQUQUSPCPBEH-IVZQSRNASA-N 350.462 3.958 30 1 FHEF C=C(C)[C@H]1CC(=O)c2c(O)c(C(C)C)c(O)c(O)c2[C@@]1(C)CCC(=O)O 14817244 UJXCXNZYTUFKHP-GIPWTMENSA-N 362.422 3.828 30 1 FHEF biogenic CC1(C)Oc2ccc(C#N)cc2[C@@H](OC(=O)c2cccc(Cl)c2)[C@@H]1O 40860490 FNXUQDCCJRKOFX-SJORKVTESA-N 357.793 3.642 30 1 FHEF CC(=O)O/N=C(/N)CCCCCCCCCCCCC(=N)NOC(C)=O 40935020 VDQUDQZLRIHGDE-UHFFFAOYSA-N 370.494 3.548 30 1 FHEF C[C@@H]1Oc2ccccc2/C(=N/OCc2ccccc2F)[C@H]1n1ccnc1 66112726 JAHGWEGDZLQRHQ-PCNADQRCSA-N 351.381 3.965 30 1 FHEF N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2s1 82064604 MYBBDHQXJYAXOF-INIZCTEOSA-N 369.490 3.610 30 1 FHEF Cc1ccc(F)c(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1 96258213 ZHKFLSRNLYZTFV-UHFFFAOYSA-N 367.405 3.869 30 1 FHEF N#Cc1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1 96284609 XTCOLZQEGQSACV-UHFFFAOYSA-N 362.396 3.802 30 1 FHEF C=CCOc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1O 101256925 QIGWDOSAFPHAJC-UHFFFAOYSA-O 360.389 3.970 30 1 FHEF N#Cc1cc(Cl)c2[nH]c(C3CCN(c4nccnc4Cl)CC3)nc2c1 587085065 NDCZZLRTRGJHRI-UHFFFAOYSA-N 373.247 3.915 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2cc(C#N)c(C#N)cc2[nH]1 587228700 WSNFATDTVNTVKU-UHFFFAOYSA-N 351.454 3.716 30 1 FHEF CN1C(=O)[C@H](C#N)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587518774 PITNWEDKUDJHPO-MBSDFSHPSA-N 372.424 3.542 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C(Br)=C\F 587892395 RRJVQMVVYRELDO-CSKARUKUSA-N 365.029 3.861 30 1 FHEF C=C(C)[C@@H]1C[C@]23CC(C)=C[C@H](c4cc(O)ccc4O)[C@]12C(=O)C=CC3=O 2356804679 ZJTLBAAQNINYML-XKPGHWPRSA-N 350.414 3.808 30 1 FHEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCC1 95897781 HUDUUGKYIKKSDE-NJDAHSKKSA-N 365.477 3.558 30 1 FHEF Cn1c(/C=C/C(=O)c2ccc[nH]2)cc(Br)c1Br 96910043 GDFHDJYECLGZFE-SNAWJCMRSA-N 358.033 3.774 30 1 FHEF N#Cc1cc(Cl)c2[nH]c([C@H](O)c3ccc(Br)cc3)nc2c1 586998122 XJSBPPZZUVYVKU-CQSZACIVSA-N 362.614 3.932 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccn2C)N1 587751867 BEUBJIFEPLSPBY-PIGZYNQJSA-N 362.246 3.618 30 1 FHEF CC(=O)OCC1=C2C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]2CCC1 15158770 QDAYMNVOZSZZFY-GNMLYSCHSA-N 372.417 3.523 30 1 FHEF CC(=O)Nc1cccc(-c2cn3c(-c4ccc(C#N)cc4)cnc3cn2)c1 1857606837 QCFDWLXISGHCAA-UHFFFAOYSA-N 353.385 3.893 30 1 FHEF CC=CC[C@H](C)C[C@@H](C)C(=O)C1=C(O)C(=Cc2ccc(O)cc2)NC1=O 2356328282 RDWZVKSKGCILFF-UONOGXRCSA-N 355.434 3.873 30 1 FHEF C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@@]1(C)[C@@]3(C(=O)CCc1ccccc1)[C@@H]2OC 2356368201 MKXQZCOZSZNNSY-LEGHAOFOSA-N 354.490 3.804 30 1 FHEF CO/N=C1C(=C2\C(=O)Nc3c(Br)cccc32)\Nc2ccccc2\1 101111030 KADJNIZPPHNUBR-SYYABDKXSA-N 370.206 3.589 30 1 FHEF O=C(Cc1ccc(-c2ccccc2)cc1)N[C@@H](CS)Cc1cccnc1 27709859 JIEYFJMFLWBNBY-OAQYLSRUSA-N 362.498 3.948 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2[nH]ccc12 587889020 QHTVXRQVJUKZFJ-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF N#CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885814 FDPGNSFNMRMLDD-UHFFFAOYSA-N 373.239 3.606 30 1 FHEF Cc1nc2c(s1)C(=O)C=C(Nc1ccc(OC(F)(F)F)cc1)C2=O 5931513 ICPRAKQKVAOLIV-UHFFFAOYSA-N 354.309 3.725 30 1 FHEF CC(C)(C)c1nc(OCC(=O)O)c(C#N)c(SCC2CCCCC2)n1 596936 SFCQOHIYDRALEV-UHFFFAOYSA-N 363.483 3.782 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=C[C@H](O)OC1=O 2356317146 SFLAVBFONAKEEF-QVWMHLQHSA-N 362.466 3.520 30 1 FHEF C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@@H]3OC(=O)C(C)(C)[C@@H]3[C@]2(C)CC(=O)O)O1 2356785633 ALHPDGJOEFXLIT-UDXKMEOVSA-N 350.455 3.569 30 1 FHEF C=C1[C@H](OC(C)=O)CC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)C2=O 238776550 PBVURGRQJAHXEA-UHWDUTGJSA-N 360.494 3.977 30 1 FHEF CN(/N=C(\c1ccccc1)c1cccc(C(=O)c2ccccc2)c1)C(N)=S 145555049 WZWOSKAWLSAHCD-HIXSDJFHSA-N 373.481 3.845 30 1 FHEF CC1=C[C@H]2C3=C(OC(C)(C)[C@H]2CC1)C(=O)c1c(cc(O)c(C)c1O)C3=O 100305051 GTEXXGIEZVKSLH-YPMHNXCESA-N 354.402 3.821 30 1 FHEF biogenic,in-vitro C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccn2C)N1 587751864 BEUBJIFEPLSPBY-DIFFPNOSSA-N 362.246 3.618 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Br)nc1OC 587910758 QXRBXGZALPLGPN-UHFFFAOYSA-N 352.615 3.915 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(N2CCCC2)c([N+](=O)[O-])c1 587908981 GLBJUZKLGWJNHH-UHFFFAOYSA-N 357.797 3.652 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)NCCN2 587885289 ZZGYSULRRFZINC-UHFFFAOYSA-N 374.271 3.541 30 1 FHEF COc1cc(CCCN(C)/C(S)=N/CCc2ccccc2)ccc1O 13487685 UIWIEDMGHQWOJL-UHFFFAOYSA-N 358.507 3.794 30 1 FHEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@H]2C[C@]3(CO2)[C@@H]1CC[C@@]31CCC(=O)O1 1857538791 YTBZMPSWZHVPPO-PRWOMYONSA-N 356.462 3.583 30 1 FHEF C=CCOCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 38424309 BREIILBEWQMIJP-UHFFFAOYSA-N 372.827 3.866 30 1 FHEF Cn1cccc1S(=O)(=O)Cc1ccccc1/N=C/c1ccc(F)cc1 95556091 OZVPZPQJNCPVFB-FYJGNVAPSA-N 356.422 3.889 30 1 FHEF N#Cc1ccc(O)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587569155 FOKOLFXMFBMLCY-GHTZIAJQSA-N 359.337 3.672 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccn2C)N1 587754226 KXRJVWUXAYXXQH-DIFFPNOSSA-N 362.246 3.618 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)oc1Br 587912374 MXNUTQORYMWPRO-UHFFFAOYSA-N 355.571 3.802 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)cc1N 587900099 LYIDWLYELONIPO-UHFFFAOYSA-N 352.615 3.799 30 1 FHEF COc1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(C)C2=O)cc1 1857597854 GKFCOWHYKLLBOQ-QTBWCZOLSA-N 354.431 3.938 30 1 FHEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1 103543255 FJLOPTWYXVBEFT-QUWSGOTNSA-N 369.417 3.845 30 1 FHEF CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCCCCC2)CN2CCC1CC2 29047343 OIVUQKJVYIDTLN-DNQXCXABSA-N 367.533 3.959 30 1 FHEF [18F]CCOCCOCCOc1ccc(C#Cc2ccc3[nH]ccc3c2)cc1 101650338 MSJMCPCMWUJNMH-VNRZBHCFSA-N 366.423 3.949 30 1 FHEF COc1cccc2nc(OCCN3CCCC3)c(C#Cc3ccccc3)nc12 64539691 BZWWADKIEYHUBA-UHFFFAOYSA-N 373.456 3.513 30 1 FHEF CCCCCC(=O)C=C[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)O 2356710256 VXPBDCBTMSKCKZ-LNLFQRSKSA-N 352.471 3.683 30 1 FHEF CN(C)CC/N=C/c1c2ccccc2c(/C=N/CCN(C)C)c2ccccc12 28761067 SFBHHIYFGOPXEH-RPCRKUJJSA-N 374.532 3.954 30 1 FHEF C=C(C)CC=C[C@H](O)[C@H](C)CC(C)=CC(=C)[C@H](C)C[C@H](O)C[C@H](O)CO 2356789978 DZALAFQCFRQMCW-AANPDWTMSA-N 366.542 3.529 30 1 FHEF CCN(C)Cc1ccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)cc1 40873562 MSSPORQJPKFFRA-VCHYOVAHSA-N 351.446 3.978 30 1 FHEF C/C=C/CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)OC(C)=O)C2(C)C)CC1=O 238733713 LTNDZDRYUXNFCU-YQQHQMFUSA-N 360.450 3.893 30 1 FHEF O=C1c2ccccc2[C@@H](/C(O)=N/C[C@@H]2CCCO2)N1Cc1cccs1 4262941 HBSRLDMOEWNXFD-GUYCJALGSA-N 356.447 3.581 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1ccccc1)=CCC[C@@]1(C)O[C@@H]21 1857744069 OMOILUMFLNJVEY-ZVVDCOBXSA-N 368.429 3.599 30 1 FHEF C=CC(C)(C)c1cc([C@H]2COc3cc(O)ccc3C2=O)c(O)c(O)c1OC 1659516 KNQQUXVBDOWOCQ-CQSZACIVSA-N 370.401 3.635 30 1 FHEF biogenic CC1=C[C@H](OC(=O)c2ccc(O)cc2)[C@@H]2[C@@](C)(CC[C@]2(O)C(C)C)CC1=O 13484583 IUZVQQNKQMFGQK-MXNKGDRCSA-N 372.461 3.640 30 1 FHEF biogenic CO[C@@]12CCCCC[C@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)(C)C 26943100 KGBHNPXZAFAXGI-USFFVAHTSA-N 374.525 3.603 30 1 FHEF N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1cc2ccccc2[nH]1 28819663 UPTXKZNTICNNEO-UHFFFAOYSA-N 355.401 3.775 30 1 FHEF COc1ccc2c(c1)/C(=N\OCCCN(C)C)c1c-2cnc2ccccc12 64564994 JZLDIAZGPOJVON-ZNTNEXAZSA-N 361.445 3.945 30 1 FHEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCCC5)C[C@@H]3N4)cc2)c1 100099641 YWFKGXNYKOCZTP-JKHIJQBDSA-N 371.484 3.682 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)CC2 587884141 DXOFGHYZLWTROH-UHFFFAOYSA-N 372.251 3.833 30 1 FHEF COc1ccc(Br)c(C#Cc2cc(Cl)ccc2OC)n1 587910699 OKJDFMWIGNKPEF-UHFFFAOYSA-N 352.615 3.915 30 1 FHEF COc1ccc2c(c1)[C@H](c1ccc(C#N)cc1[N+](=O)[O-])N(C(C)C)CC2 962085978 CHUZGKMIQAIYPS-FQEVSTJZSA-N 351.406 3.831 30 1 FHEF C[C@@](O)(C#Cc1cccc(-c2c[nH]c3c[nH]c(=N)nc23)c1)C1CCCCC1 1857562681 ZKILWZWYLIZLPB-JOCHJYFZSA-N 360.461 3.720 30 1 FHEF COc1cc(/C=C/C(=O)COC(=O)/C=C/c2ccc(C)cc2)ccc1O 26571767 GJGZBLLRMGZKRY-NWABJRNTSA-N 352.386 3.548 30 1 FHEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2cccc(OC(F)(F)F)c2)s1 36184989 WGRJFUSSLAVXMH-SNVBAGLBSA-N 370.352 3.710 30 1 FHEF CCCCCCCCCCNC(=O)C1(C#N)SCC(N(C)C)CS1 103192049 TXHDUPYGSLKPHA-UHFFFAOYSA-N 371.616 3.873 30 1 FHEF O=Cc1ccsc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897614 MHWYIAVLDZMQDH-UHFFFAOYSA-N 352.242 3.578 30 1 FHEF CCOC(=O)c1[nH]nc(C(F)(F)F)c1C#Cc1cc(Cl)ccc1OC 587915307 VAULTNSFFZJJJZ-UHFFFAOYSA-N 372.730 3.667 30 1 FHEF OCC#Cc1ccc([C@H]2c3ccsc3CCN2Cc2ccco2)s1 962706209 LMKKXVUKQSOUNY-LJQANCHMSA-N 355.484 3.894 30 1 FHEF C=CCCn1cc(-c2cccc(C(=O)N3CCCC3)c2)c2cc[nH]c2c1=O 1857578365 XQHRNYHJMOIHEB-UHFFFAOYSA-N 361.445 3.809 30 1 FHEF COc1ccc(-c2cc(/C=C/C(=O)c3ccc(OC)c(OC)c3)[nH]n2)cc1 1857746235 ZUOZCBNGBZJKAW-JXMROGBWSA-N 364.401 3.999 30 1 FHEF CC=C(C)C(=O)O[C@H]1[C@@]2(C)C(=O)C=C[C@@]2(C)[C@H]2[C@@H](OC(C)=O)C[C@@H](C)[C@]21C 2356735129 XLKVEPHAVHLOFZ-UNZYMDGXSA-N 374.477 3.624 30 1 FHEF CN(C)c1ccc(-c2nc(NC3CCCCCC3)nc(O)c2C#N)cc1 3649580 NTCSMNRPUAOYFQ-UHFFFAOYSA-N 351.454 3.922 30 1 FHEF COc1cccc2c(C(=O)/C=C(\O)C(=O)O)cn(Cc3ccc(F)cc3)c12 102206354 QCSKEBJTDSIOLJ-MFOYZWKCSA-N 369.348 3.547 30 1 FHEF CN(C)c1ccc(/C=C(/C(=O)c2ccc(F)cc2F)n2cncn2)cc1 103237255 IRSXWWCLMHOKLX-NVMNQCDNSA-N 354.360 3.503 30 1 FHEF C=C1C[C@H](OC(C)=O)C=C(C)CC[C@H]2C(=CC=CC(C)(C)O)COC(=O)[C@@H]12 2356493620 ZUQJUGRXEIEPKA-AABGKKOBSA-N 374.477 3.647 30 1 FHEF CC(C)[C@H]1[C@H]2C[C@]3(C)O[C@@H]3[C@@H]2C[C@@](C)(O)C[C@H]1OC(=O)c1ccc(O)cc1 2356571318 OAAGMUNVGZQOOT-KOARSFEQSA-N 374.477 3.528 30 1 FHEF CC=C(C)C(=O)OC[C@@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]31 2356737785 DXXNRRAYPLARAY-FNSJINJNSA-N 374.477 3.625 30 1 FHEF COc1ccc(O)c(-c2csc(N/N=C/c3cnc4ccccn34)n2)c1 95589478 KMHAITZVJCZJKU-KEBDBYFISA-N 365.418 3.618 30 1 FHEF O=[N+]([O-])c1cnc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586910096 LRGZOEYXDFCAMD-GOSISDBHSA-N 372.425 3.516 30 1 FHEF C=C(CNC)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1 169701086 YKGVRXGYSAHIET-UHFFFAOYSA-N 361.449 3.724 30 1 FHEF CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(C#N)c2)CC1 201475413 AINSMFPMJUGWNT-UHFFFAOYSA-N 362.473 3.946 30 3 FHEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(C#N)c3)OCOC2=CC1=O 1857621095 JWKVIBKLNXCNLK-WDUKFBBWSA-N 353.418 3.538 30 1 FHEF N#Cc1cnc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2C2=CCCCC2)[nH]1 146940178 WEVPNKITDWKLNV-VQHVLOKHSA-N 362.389 3.589 30 1 FHEF C=C1CN2[C@H]3CC[C@H]2[C@H]1[C@@H](c1ccc(I)cc1)C3 261099422 GAMXLCNZCZEZGS-XUWVNRHRSA-N 351.231 3.798 30 1 FHEF C=C(C)c1cccnc1Oc1ccc(-c2c(C)c(O)nc(=O)n2C)c(C)c1 261122872 JVMQSSLFWZAMND-UHFFFAOYSA-N 363.417 3.990 30 1 FHEF N[C@@H]1C[C@H]1c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878923 COMZEAJACPLWLZ-PKOBYXMFSA-N 373.283 3.518 30 1 FHEF CCCCCC(=O)C=C[C@@H]1[C@@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 2356710254 VXPBDCBTMSKCKZ-AOIWGVFYSA-N 352.471 3.683 30 1 FHEF O=C1C2=C(c3ccccc31)[C@@H](c1ccc(F)cc1)N1C(=O)CCSC1=N2 1626637 VJPBQRQQBDAPFC-GOSISDBHSA-N 364.401 3.810 30 1 FHEF CC(C)OC(=O)[C@H]1CC=CC[C@H]1C(=O)N1C=Cc2ccccc2[C@@H]1C#N 4127059 UWFUQBJWSJTGPZ-QYZOEREBSA-N 350.418 3.598 30 1 FHEF O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(F)cc1N1CCCC1 103237261 ONWRWAOKEMCQKO-NDENLUEZSA-N 362.408 3.898 30 1 FHEF O=S(=O)(Nc1ccc2c(c1)/C(=N/O)c1ccccc1-2)c1cccc(F)c1 102939258 OFNVBEJIAOUXJO-XUTLUUPISA-N 368.389 3.834 30 1 FHEF O=C1CCCC2=C1C(c1c(Cl)nc3sccn13)C1=C(CCCC1=O)N2 25501830 VUWUWLKLGXVLEQ-UHFFFAOYSA-N 373.865 3.750 30 3 FHEF COc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1 113827811 FHKAUBRSHCUQET-UHFFFAOYSA-N 372.432 3.763 30 1 FHEF COc1cc(C=CC=CC(=O)CCc2ccc(O)c(OC)c2)ccc1O 2356435099 QWMYYGNLMQEGNV-UHFFFAOYSA-N 354.402 3.886 30 1 FHEF CC[C@@H](C)C(=O)Oc1c(O)cc(OC)c(C(=O)C=Cc2ccccc2)c1O 2356471823 ZYWRDXVAUPKYLO-CYBMUJFWSA-N 370.401 3.954 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3OC(C)=O)[C@@H]2CCC(=O)C=C21 2356589046 QHTHAQVVXDTMDE-TWRNJQHCSA-N 374.477 3.602 30 1 FHEF CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 2356754712 SULYDLFVUNXAMP-OAQYLSRUSA-N 354.402 3.631 30 1 FHEF C/C(=N\NC(=S)Nc1ccc(C)cc1)c1c(O)ccc2ccc(=O)oc12 40834326 OEPILMXHRGDBAE-CIAFOILYSA-N 367.430 3.518 30 1 FHEF CCCC#CC#C/C=C\C(=O)OC/C=C\c1cc(OC)c(OC)c(OC)c1 224899410 HVLQFFFGJMWZML-NIHAPQRKSA-N 368.429 3.632 30 1 FHEF C#CCNC[C@@H](O)COc1ccc(-c2cc(Cl)cc(Cl)c2)cc1 96934645 YNAMKLZAAMZOQS-QGZVFWFLSA-N 350.245 3.623 30 1 FHEF CCCCC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 653781850 YVKKPJPKWQSQOH-WOZMVSLESA-N 362.455 3.982 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccco2)([C@H](F)C#N)N1 587719362 LBNVKYBQQHMXLP-OYBNVQJLSA-N 367.193 3.821 30 1 FHEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1nn(C)cc1Br 1857755555 XMXRTQQUMYDHOU-ZAFIRJRNSA-N 363.259 3.646 30 1 FHEF COc1ccc(/C=C2\CC[C@@](C)(CN(C)C)C2=O)cc1Br 17198813 UCAIAISOYCQYAL-VEMDQMBVSA-N 352.272 3.772 30 1 FHEF Cc1cc(N/N=C/c2cccc([N+](=O)[O-])c2)c2cc3c(cc2n1)OCO3 84672380 XPYGJJXVLBWFKB-DJKKODMXSA-N 350.334 3.626 30 1 FHEF CC[C@@H](C)C(=O)C1=C(O)[C@@](O)(CC=C(C)C)C(=O)[C@@H](CC=C(C)C)C1=O 227595857 DRRRARWGCRPATB-LRAJWGHMSA-N 362.466 3.625 30 1 FHEF in-vitro N#Cc1cc2nc(-c3ccnc(Cl)c3Br)[nH]c2cc1C#N 586978861 AAVUJDMJPNXTEQ-UHFFFAOYSA-N 358.586 3.784 30 1 FHEF N#Cc1cc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c2cc1C(F)(F)F 587154370 DTBRIEJENTUGLM-SJCJKPOMSA-N 360.314 3.934 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccnc2)N1 587775658 SWUYUMJVSIRKNB-DIFFPNOSSA-N 360.230 3.675 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCOCC2)cc1C 587901029 UKXHTSLMWDKUJG-UHFFFAOYSA-N 369.848 3.529 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@H]2CC[C@H]3C[C@]21[C@@H]1O[C@]31C 2356438390 DIGOIHGQCOCYOD-CACJBMLOSA-N 362.510 3.699 30 1 FHEF ON=C1C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21 2356603767 JBFAMTBDRIBCKO-UHFFFAOYSA-N 356.179 3.949 30 1 FHEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@](O)(CC(C)=C[C@H](OC(C)=O)C1)OC3=O 2356330584 MFLZXKVCHASCQI-JKSBSHDWSA-N 374.477 3.973 30 1 FHEF CN(C)c1ccc(C#CC(=O)c2ccc([125I])cc2)cc1 102812960 HESCKZRKOOSLOB-HGTLKWEASA-N 373.210 3.592 30 1 FHEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCCO2 103890898 XYKOWWHOBDQLQM-PMIVHWTLSA-N 369.417 3.829 30 1 FHEF CC=C(C)C(=O)O[C@@H](CC=C(C)C)c1cc(O)c2c(c1O)C(=O)C=CC2=O 2356516629 DODQKJXOVUQCBX-KRWDZBQOSA-N 370.401 3.940 30 1 FHEF CO[C@H]1C[C@H](C(=O)Nc2ccccc2)N(c2ccc(C#N)c3ccccc23)C1 45322456 KKMGCNIRKDDDQJ-PGRDOPGGSA-N 371.440 3.944 30 1 FHEF C[C@@H](NC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]12)c1ccccc1 82051200 JQPOKDQOUBIXDQ-QFIOOJFHSA-N 369.505 3.864 30 1 FHEF O=C1CS/C(=N/Nc2nncc3ccccc23)N1c1ccc(Cl)cc1 1772573172 VXXXFNQITZZUER-OQKWZONESA-N 369.837 3.746 30 1 FHEF O=C1C2=C(c3ccccc31)[C@H](c1ccc(F)cc1)N1C(=O)CCSC1=N2 5809398 VJPBQRQQBDAPFC-SFHVURJKSA-N 364.401 3.810 30 1 FHEF COc1ccc2c(c1)C/C(=C\c1cc(-c3ccc4c(c3)OCO4)n[nH]1)C2=O 1857635622 WIKGAOGODZWVEI-VGOFMYFVSA-N 360.369 3.636 30 1 FHEF CCCCC/C=C\C[C@@H](O)/C=C/[C@H](C=O)[C@@H](CCCC(=O)O)C(C)=O 38298339 GBEDJTHHSCZHJV-GJXUSZJUSA-N 352.471 3.705 30 1 FHEF N#Cc1nc(Cl)cc2nc(-c3cnn4cccc(Br)c34)[nH]c12 587007481 ZGJZGPXWGCAPLG-UHFFFAOYSA-N 373.601 3.560 30 1 FHEF Cc1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C#N)n1C 587750088 GJTFAZPOWNVXFZ-XLFHBGCDSA-N 362.246 3.730 30 1 FHEF C[C@H](N)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882229 QCXMRPUCIMGDGT-ZDUSSCGKSA-N 361.272 3.724 30 1 FHEF CCCS(=O)(=O)n1cc(/C=C/C(=O)c2ccncc2)c2ccccc21 1857749359 DSQQQKGWRQGKJD-BQYQJAHWSA-N 354.431 3.520 30 1 FHEF CCCCCCCCCCc1cc2cn(COCCO)c(=O)nc2o1 43470272 YOHDDUHOZMRTRZ-UHFFFAOYSA-N 350.459 3.639 30 1 FHEF COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#C[Si](C)(C)C 200142439 VGDNKFSYKOQUIP-UHFFFAOYSA-N 370.529 3.794 30 1 FHEF N#CCC[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588313 SNOLIHLZSOOZKN-SIKLNZKXSA-N 372.380 3.948 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C2CCOCC2)N1 587733898 PVHSKCKECMREJY-GTNSWQLSSA-N 367.262 3.658 30 1 FHEF Cc1ccccc1[C@@]1(C=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587815392 MDQZIVDCCKWICJ-KZULUSFZSA-N 362.242 3.873 30 1 FHEF Cc1ccc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n2c1 587890456 HQLQWMCDTIZTDQ-UHFFFAOYSA-N 372.255 3.660 30 1 FHEF CCOC(=O)COc1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916906 XZEYIZRMVAGWHM-UHFFFAOYSA-N 362.784 3.829 30 1 FHEF COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cc(C)ccc3C)c2C)C1=O 1857618678 SZYKGDPQCXECFF-UHFFFAOYSA-N 364.445 3.671 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)O[C@@H]1CO 2356474333 NHJGQJUKSFZOKQ-ZNUBSMLTSA-N 350.499 3.868 30 1 FHEF C=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]2[C@H](OC(C)=O)C[C@H]1C3 2356768256 MAGAPQZABYJRHE-RLFMEYPLSA-N 358.478 3.875 30 1 FHEF COC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2)s1 35259981 QJTZYPRUHLGJOA-ZDUSSCGKSA-N 372.446 3.820 30 1 FHEF COc1ccc2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3)c(=O)oc2c1 299830595 XCZQCTXPYJNZAN-XBXARRHUSA-N 366.369 3.715 30 1 FHEF CCCc1c(O)ccc2c1O[C@]1(C=C(OC)C(=O)c3ccccc31)CC2=O 587480127 NJKXLNPKPGXMDU-QFIPXVFZSA-N 364.397 3.932 30 1 FHEF N#CC[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586584 KTLLDATXDCWZMW-GHTZIAJQSA-N 358.353 3.558 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccccn2)N1 587774714 WYNMOXIOQLBING-DIFFPNOSSA-N 360.230 3.675 30 1 FHEF N#Cc1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1 587018781 PDMMBKSSDUGDRV-UHFFFAOYSA-N 374.425 3.920 30 1 FHEF Cc1cccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)c1 14977792 RQZKMGQIIYHOMZ-UHFFFAOYSA-N 354.417 3.667 30 1 FHEF CC(C)(O)C#CC[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C 29388827 FMJMMOXMDOSELQ-VWIILVQJSA-N 360.538 3.982 30 1 FHEF C=CC[C@]1(OC)C=C2C[C@@H](c3cc(OC)c(OC)c(OC)c3)OC2=CC1=O 95909910 PZHIBMUJQYBPPA-BTYIYWSLSA-N 372.417 3.528 30 1 FHEF biogenic,in-vitro COc1cccc(-c2csc(N/N=C/c3ccccc3C(=O)O)n2)c1 98208473 CRNTYYFZANKWHU-VXLYETTFSA-N 353.403 3.963 30 1 FHEF in-vitro C[C@]12C=CC(=O)C=C1[C@H]1C[C@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 118933013 KOFNPSQJLODDNK-LPRBJKGUSA-N 362.469 3.858 30 1 FHEF N#Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cc1 169322410 QKNUVGWNFPSQJF-UHFFFAOYSA-N 364.796 3.588 30 1 FHEF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)cc1 586948703 SUJGNLUYVIDNKV-UHFFFAOYSA-N 374.853 3.905 30 1 FHEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC#N)c(OC)c1)CC2=O 587469885 PNYMGMMLITUHTL-LJQANCHMSA-N 367.401 3.962 30 1 FHEF CC(=O)O[C@@H]1C[C@H](C(C)C)[C@]2(O)CC=C(C)[C@@H]3CC(=O)C(C)=C3C[C@@]12C 2356331339 ZIEWISAWQHWVLY-FVQLTZBISA-N 360.494 3.977 30 1 FHEF CCCCCCCC=C(C)[C@H](O)[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)OCC 2356559224 ATSNGULFDLCUIL-QRVBRYPASA-N 367.530 3.844 30 1 FHEF CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2131878 QXTWZEGENLVVRE-DTILQVPTSA-N 368.473 3.961 30 1 FHEF biogenic C[C@@H](NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21)c1ccccc1 82051201 JQPOKDQOUBIXDQ-VNEMRUMMSA-N 369.505 3.864 30 1 FHEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O 137739341 VQPFPTKSJITEAS-PQIPJIQJSA-N 360.494 3.668 30 1 FHEF N[C@H]1C[C@H]1c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883335 HIRDOZGCGNKZCG-HKUYNNGSSA-N 373.283 3.518 30 1 FHEF COCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897475 FPBHYCBZZVWQFA-UHFFFAOYSA-N 368.285 3.912 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn(Cc2cc(C(=O)O)oc2C)c1 587909715 ZWRKBQXWBKBWHU-UHFFFAOYSA-N 370.792 3.593 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H]2N[C@@H](C(=O)O)CS2)c1 587920160 BRQHHBUAPCKUBB-SJLPKXTDSA-N 373.861 3.537 30 1 FHEF COC(=O)c1cc2[nH]c(/C=C/C(=O)c3ccc(C)cc3)nc2cc1OC 587965699 OZDUBKYJUBWRKC-CMDGGOBGSA-N 350.374 3.563 30 1 FHEF C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(C)=O)[C@@H]3[C@H]([C@H](C(C)C)CC[C@@]3(C)O)[C@H]12 2356451103 STSOBJHCENXGIM-PGFUTLNGSA-N 364.526 3.705 30 1 FHEF COc1ccc(CCC2=CC(=O)C[C@H](c3ccc(OC)c(O)c3)O2)cc1O 2356661945 VYPLLAMALBMUPW-OAQYLSRUSA-N 370.401 3.662 30 1 FHEF CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356745697 QXTWZEGENLVVRE-LLFXUEIYSA-N 368.473 3.961 30 1 FHEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)[C@H](C)[C@@H]1CCC(=O)O1)[C@H]2C 2356810276 AXWVTODHGIZCFD-HFPGIFFHSA-N 372.461 3.544 30 1 FHEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1ccc2occc2c1 606262 FZOOMZJQCMQWRA-UHFFFAOYSA-N 350.783 3.801 30 1 FHEF C=C(C)[C@@H]1CC(=O)c2c(O)c(C(C)C)c(O)c(O)c2[C@]1(C)CCC(=O)O 14817239 UJXCXNZYTUFKHP-PRWKNARSSA-N 362.422 3.828 30 1 FHEF biogenic CC[C@@H](C)[C@@H](C[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O 34803178 UWKBMLKSEHDNOL-VDHUWJSZSA-N 363.523 3.656 30 1 FHEF CCCCCCCCc1ccc(CC[C@@H](N)COP(=O)(O)O)cc1 36178138 JBPVYJJIRRUCJU-GOSISDBHSA-N 357.431 3.959 30 1 FHEF COCCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cc1 113411360 HNENJBLRTUEUEC-SFHVURJKSA-N 365.473 3.569 30 1 FHEF Cc1ccc(C#N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879432 DHTKKVTVGGRRBL-UHFFFAOYSA-N 357.240 3.884 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccncc2c1 587887929 CLBMOGYMEBHHFE-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF CCOC(=O)c1cn2cc(C#Cc3cc(Cl)ccc3OC)ccc2n1 587912798 OJWGLWWBXROAGO-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF CC(C)N(C(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1 1911581029 CLEDVPXGVTYVTP-UHFFFAOYSA-N 366.339 3.880 30 1 FHEF C=C1[C@@H]2CC(=O)c3c(O)c(C(C)(C)O)c(O)c(OC)c3[C@@]2(C)CC[C@H]1C 2356383446 NHLQPIOUCQBSFL-XYQMPLONSA-N 360.450 3.780 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C=C1O[C@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C 2356744008 URBCBHTUEUNACZ-VTOVKPRRSA-N 370.401 3.691 30 1 FHEF COc1cc(N=c2c(C#N)c[nH]c3cc(Cl)ccc23)cc(OC)c1OC 2382224873 RXTIBFDPLOHSQW-UHFFFAOYSA-N 369.808 3.951 30 1 FHEF O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)c2[nH]c(-c3cccnc3)nc21 26168239 FFBCGXZMMWUBPY-UHFFFAOYSA-N 368.755 3.552 30 1 FHEF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCC4=CCCCC4)[C@H]3[C@H]3O[C@]132 82052928 CBJRUAZKWGJCSM-KSMPXNHGSA-N 373.537 3.992 30 1 FHEF CCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CCC)CCC 143505492 QCFSACJNUVQLRL-MDZDMXLPSA-N 372.513 3.818 30 1 FHEF C[C@H](c1ccccc1)N1CC(=O)C2=C(C1)OC(=N)[C@@H](C#N)[C@H]2c1ccccc1 169728017 QBBREKCMHWZDRU-FYINFDKHSA-N 371.440 3.817 30 1 FHEF COC(=O)c1c[nH]nc1-c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906747 QYPRFBAUUJGCND-UHFFFAOYSA-N 366.804 3.925 30 1 FHEF N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)c2ccc(F)cc2)n1 1772584285 DQWXMMVZOTWDOM-UHFFFAOYSA-N 366.327 3.693 30 1 FHEF N#Cc1ccc2c(c1)CN(CCCCNC(=O)c1cc3ccccc3[nH]1)CC2 40818694 SGWOEXBNYOTOGG-UHFFFAOYSA-N 372.472 3.608 30 1 FHEF C[S@@](=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)cc1F 79753796 MIOKYXWBJIFUPX-VWLOTQADSA-N 362.397 3.948 30 1 FHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc2n[nH]cc12 587879543 TZSWLWVAXMAIMY-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF Cn1nc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889833 BZYXMBLKNNFHRP-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(F)c1Cl 587896096 NKUNNSFAACFINT-UHFFFAOYSA-N 371.626 3.891 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3cnc[nH]3)cc2)cc1 113411507 RNFJGJDTNTYELB-KRWDZBQOSA-N 373.456 3.569 30 1 FHEF CC(C)=CC[C@]12O[C@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O 2356717812 FLHGDWCPJAQANJ-YADHBBJMSA-N 368.429 3.806 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(O)c(Br)c1C 587903059 JFXUXTIMMAVJRC-UHFFFAOYSA-N 352.615 3.920 30 1 FHEF Clc1c[nH]c2nc(CCCCCC#CCO[C@@H]3CCCCO3)nc-2n1 586909657 HRYLTOQASZNNOD-INIZCTEOSA-N 362.861 3.607 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(N2CCCCC2)c(C(=O)O)c1 587908811 CTGYOMHKGSKWPG-UHFFFAOYSA-N 370.836 3.832 30 1 FHEF COc1ccc(-c2n[nH]c3c2[C@H](c2ccsc2)[C@@H](C#N)C(=N)O3)cc1 169689390 NAKRIONAUDBKBY-ZIAGYGMSSA-N 350.403 3.788 30 1 FHEF C=C(C)[C@@H]1Cc2c(cc3oc(-c4ccc(O)cc4)c(OC)c(=O)c3c2O)O1 14827697 BTWAIEWIJBTSBE-AWEZNQCLSA-N 366.369 3.759 30 1 FHEF biogenic COc1ccccc1Nc1ncc2cc(C#N)c(=O)n(C3CCCC3)c2n1 103271572 VCBKQJOSMRJBSX-UHFFFAOYSA-N 361.405 3.530 30 1 FHEF N#Cc1nc(Cl)cc2nc(-c3nc(Br)ccc3Cl)[nH]c12 587005506 XUKJLYRKIJKFDG-UHFFFAOYSA-N 369.009 3.961 30 1 FHEF COc1cc(C#N)ccc1[C@@]1(C)NCCc2cnc3c(OC)cccc3c21 963060718 WFOAUFXOSDPQRP-JOCHJYFZSA-N 359.429 3.533 30 1 FHEF Cc1cccc2nc(N/N=C\c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])sc12 1857765539 XUEXZVDGRVPNRO-PXNMLYILSA-N 357.351 3.867 30 1 FHEF C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@](C)(O)[C@H]2C1 2356361067 UFAMYMLXQTVPNT-WLXQBIMYSA-N 369.505 3.566 30 1 FHEF Cc1c[nH]c2c1[C@]13C[C@@H]1CN(C(=O)c1ccc4ccccc4c1)C3=CC2=O 102273680 JZSFLKSDKOKLKC-UZUQRXQVSA-N 354.409 3.970 30 1 FHEF COc1nccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586910882 SYUIVBSIGVOHNH-SFHVURJKSA-N 357.454 3.616 30 1 FHEF CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1ccc(C#N)cc1 587870624 NNYMNVGCGXVAJA-UHFFFAOYSA-N 365.364 3.679 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c1N 587892465 SPIMOQLXOMOGOK-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2NCCc3nc[nH]c32)cc1 587906943 ZVVFOBHWHGIQLZ-HXUWFJFHSA-N 363.848 3.707 30 1 FHEF C#CCCC[C@H]1CC[C@@]2(CC1=O)NCCc1cc3cccc(OC)c3nc12 963059702 TVEDWNGQMHGTQG-HJPURHCSSA-N 362.473 3.757 30 1 FHEF CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2CC=C(C)[C@@H]3CC(=O)C(C)=C3C[C@@]12C 2356331178 YDMMAWOPEAEISR-VBVPVEISSA-N 360.494 3.977 30 1 FHEF CC(=O)C1=CC[C@@H](c2ccccc2F)N(S(=O)(=O)c2ccc(C)cc2)C1 95567973 CKJZDWPDRADIPJ-FQEVSTJZSA-N 373.449 3.785 30 3 FHEF CCCCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)n2CCOC)cc1 3653595 ACNRTHBCFZXSKK-UHFFFAOYSA-N 373.497 3.830 30 1 FHEF C#CCOc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1 45339500 KQUFBWKVDZRVHY-XYOKQWHBSA-N 352.386 3.621 30 1 FHEF COc1cc2c(cc1OC)[C@@H]1CCO/C(=N\Cc3ccccc3)N1CC2 261308857 RAEZIBRSLQYAAS-ZREAOVPFSA-N 352.434 3.580 30 1 FHEF OCCc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586910989 UUVBGBLBIWJAON-QFIPXVFZSA-N 370.493 3.747 30 1 FHEF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587094760 VACHVOAHMFEABY-LURJTMIESA-N 364.249 3.583 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](/C(=N/N)c1ccccc1)(c1ccccc1)O2 587391011 QUXRYJPWFXMMEF-GPSDDGMOSA-N 371.440 3.801 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nccnc2c1 587886825 QNUCRCYWEVXZJA-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF COC(=O)c1cc(-c2ccccc2C#Cc2cc(Cl)ccc2OC)[nH]n1 587903282 YVNMFDRSLQQNCS-UHFFFAOYSA-N 366.804 3.925 30 1 FHEF COc1ccc(Cl)cc1C#Cc1sc(Br)nc1C(=O)O 587921213 XTDJAFSWCCJGKE-UHFFFAOYSA-N 372.627 3.666 30 1 FHEF N#Cc1nc(Cl)cc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c12 587971114 TYJCIUHOLYKZGK-UHFFFAOYSA-N 350.809 3.912 30 1 FHEF COc1cc2c(c([N+](=O)[O-])c1OC)C(=O)/C(=C/c1cc(C)c(O)c(C)c1)C2 27552133 TXLUSHJWXKQQKA-VGOFMYFVSA-N 369.373 3.757 30 1 FHEF N#Cc1c(N)nc(Sc2cccc(O)c2)c(C#N)c1-c1cccs1 40846473 SSYPCAOMMBUOFG-UHFFFAOYSA-N 350.428 3.992 30 1 FHEF C#C[C@@]1(Cc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601720 GTDBTBDKPJEFMQ-OFNKIYASSA-N 356.377 3.969 30 1 FHEF CC1(C)OB(CCCSC(=S)NCc2cccnc2)OC1(C)C 653713197 APENNAYCXSNJTB-UHFFFAOYSA-N 352.334 3.672 30 1 FHEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2ccccc2F)C1 1857554001 QDHPSRWPAXOPNC-DMGPTTAYSA-N 370.424 3.640 30 1 FHEF N#Cc1cnc(NC(=O)CCCOc2cccc(C(F)(F)F)c2)s1 1857560620 AIIJTSQACVTWQL-UHFFFAOYSA-N 355.341 3.831 30 1 FHEF COC1=C[C@@H]2OC(C)(C)C=C[C@@H]2C(O)=C1C(=O)C=Cc1ccc(O)cc1 2356667877 UGNIYZZWAOLMLH-RDJZCZTQSA-N 354.402 3.680 30 1 FHEF CC[C@H](C)C(=O)C1=C(O)[C@@](O)(CC=C(C)C)C(=O)[C@@H](CC=C(C)C)C1=O 227595866 DRRRARWGCRPATB-VFCRVFHLSA-N 362.466 3.625 30 1 FHEF in-vitro CCCCNc1ncc(C(=O)N[C@@H](C)CC)c(-c2ccc(C#N)cc2)n1 82158758 UVKORYCVAHDDKN-AWEZNQCLSA-N 351.454 3.756 30 1 FHEF CCCCCCCCN1C(=O)N2Cc3ccc(C)cc3[C@H]2CS1(=O)=O 96020179 LKMBLANWJHEKER-GOSISDBHSA-N 364.511 3.978 30 3 FHEF C[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1 254133684 XAPJBRQABYEJOX-UMHPPVOVSA-N 371.510 3.896 30 1 FHEF Cc1ccc(C(=O)On2c(-c3cccc(C)c3)nc3ccccc3c2=O)cc1 299852695 WLUUQQSBZYTHKG-UHFFFAOYSA-N 370.408 3.949 30 1 FHEF CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C#N 587575252 FEHAKYAAGAEESI-NQIIRXRSSA-N 360.369 3.788 30 1 FHEF C=CC/N=C(\O)c1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1F 3020843 NBRXNHULNIIELT-UHFFFAOYSA-N 362.426 3.532 30 1 FHEF CCCCCCCCCCCC(=O)n1nc(Br)c(O)nc1=O 1857585215 GMROPZORBFPCMD-UHFFFAOYSA-N 374.279 3.668 30 1 FHEF C#CCN1CCN(C(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1 1772635058 MQIACUGYVWHSCU-UHFFFAOYSA-N 370.537 3.557 30 1 FHEF C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@@](C)(O)[C@H]2C1 2356361065 UFAMYMLXQTVPNT-PGYIEZJPSA-N 369.505 3.566 30 1 FHEF CC(C)(C)NC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CCN4C3=CC[C@]12C 100819536 RNZZVODXMPJOQO-QLDGJZPUSA-N 356.510 3.790 30 1 FHEF CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccc3ccccc3c2)[C@@H]1O 26638803 YURIMYIITRIILT-RTWAWAEBSA-N 372.424 3.714 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]2(C)[C@H]1OC(C)=O 2356571441 RBWTYFVLDDBBPV-NXWUBYMWSA-N 374.477 3.602 30 1 FHEF COc1c(O)c(C[C@@H](C)O)c(O)c2c1[C@@]1(C)CCC(C)=C(C)C1=CC2=O 2356655821 LUERTSKEFYQLBF-FIKIJFGZSA-N 358.434 3.540 30 1 FHEF C=C1CN2[C@H]3CC[C@@H]2[C@H]1[C@H](c1ccc(I)cc1)C3 195161170 GAMXLCNZCZEZGS-CAOSSQGBSA-N 351.231 3.798 30 1 FHEF COC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@H]1c1ccccc1 40379058 YTHJDJHUXOLFMR-MAUKXSAKSA-N 356.809 3.577 30 1 FHEF CC(C)CCn1c(CN2C(=O)/C(=N/O)c3ccccc32)nc2ccccc21 43123504 IDJRBWPBEQDZME-BSYVCWPDSA-N 362.433 3.808 30 1 FHEF COC(=O)/C(=C/c1ccc(OC)cc1)CS/C(N)=N\c1ccccc1 95561672 BMLRRNMDXHCCJT-NTCAYCPXSA-N 356.447 3.631 30 1 FHEF CCc1cnc(N2[C@H](CO)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C#N)s1 95898319 DBBLKINRPPNEJI-ZCNNSNEGSA-N 365.502 3.570 30 1 FHEF C=CCN1C(=O)CS/C1=N\c1sc2c(c1C(=O)OCC)CCCC2 653816425 OFHAFMVRUYKFJK-ZCXUNETKSA-N 364.492 3.553 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C#N)c2O)N1 587736118 YYBHNLGJSGQNRP-FVMDXXJSSA-N 361.214 3.789 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C#N)cc1Br)O2 587377867 PJCFCYXFOGLTRB-MRXNPFEDSA-N 357.207 3.918 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](C#N)N1CCOCC1 587901900 ZCPFDPFVLKZOAO-FQEVSTJZSA-N 366.848 3.645 30 1 FHEF Clc1ncnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12 586910919 TZYITYZHLBLXBP-HNNXBMFYSA-N 362.861 3.656 30 1 FHEF CC(=O)c1sccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897122 VFLDUPMTTZGKGX-UHFFFAOYSA-N 366.269 3.968 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1cccs1)=CCC[C@@]1(C)O[C@@H]21 1857627631 URTYVAMFQZSLCZ-JWWIWJDOSA-N 374.458 3.661 30 1 FHEF Oc1nc2ccc(C3=NNC(=NCc4cccc(Cl)c4)SC3)cc2[nH]1 1857656346 ZNSKZXIITQJCMG-UHFFFAOYSA-N 371.853 3.519 30 1 FHEF CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2CC=C(C)[C@H]3CC(=O)C(C)=C3C[C@@]12C 2356331175 YDMMAWOPEAEISR-DOJYXZBASA-N 360.494 3.977 30 1 FHEF C/C(=N\OCC1CC1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28976936 YTHFPGRLPRLLGR-QGMBQPNBSA-N 370.780 3.752 30 1 FHEF COc1cc(-c2c(C#N)c(N)c3ccccc3c2C#N)cc(OC)c1OC 95586810 GDAPAYHQQXFMSD-UHFFFAOYSA-N 359.385 3.858 30 1 FHEF CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CCC(=O)O)cc1 95593140 OKOMOCJXZQHNDF-KRWDZBQOSA-N 350.459 3.557 30 1 FHEF N#Cc1cn(Cc2ccc(Cl)cc2)c2ccc(-c3nc(=O)o[nH]3)cc12 2382216998 SERGAORCSOJYKX-UHFFFAOYSA-N 350.765 3.558 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cn2cc(C(=O)O)nc12 587912637 UFOJZDYXUDIRGJ-UHFFFAOYSA-N 361.184 3.748 30 1 FHEF CN(C)[C@H](c1ccc(F)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1 587164074 QRBUKHZNPHIPBM-MRXNPFEDSA-N 373.229 3.987 30 1 FHEF C#CCOc1ccc(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)cc1 587564015 NFGHDKPKQDFILE-UHFFFAOYSA-N 352.703 3.704 30 1 FHEF O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)F)ccc2[nH]1 14968401 PIEJFKYQUZWPRV-UHFFFAOYSA-N 356.241 3.884 30 1 FHEF Cn1c(C#N)ccc1-c1ccc2c(c1)[C@@](C)(c1ccsc1)OCC(=O)N2 40423965 OPPYDCXBDREGJT-HXUWFJFHSA-N 363.442 3.857 30 1 FHEF N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCC1 95897780 HUDUUGKYIKKSDE-PWRODBHTSA-N 365.477 3.558 30 1 FHEF COC(=O)/C1=C/C(=O)/C=C(\C)CC/C=C(\C)C(=O)C[C@H](C(C)C)C(=O)C1 146876899 IJADVOYKPSKJHT-AKVVAUHLSA-N 360.450 3.532 30 1 FHEF COc1ccc(C2=CC3=NOC(=O)[C@@H]3[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 299824831 DVYJCNWIQCVAAV-PKOBYXMFSA-N 364.357 3.703 30 1 FHEF COc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cn1 586909827 JFZYSKCOHUONEO-FQEVSTJZSA-N 357.454 3.616 30 1 FHEF CCCCCCCc1[nH]c2cccc(F)c2c1C(=O)N[C@H]1CCOC1=O 587635428 LFDKBADHMNLWDS-INIZCTEOSA-N 360.429 3.865 30 1 FHEF CC(C)(C)OC(=O)N1CC[C@@H](c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)C1 587648848 MNECJEMMQGVFJT-LLVKDONJSA-N 356.382 3.672 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccncc2)N1 587779799 WCSMZOGXDARDKF-APPDUMDISA-N 360.230 3.675 30 1 FHEF COC(=O)c1cc(F)c(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587915919 VZFYPEQVDVQXSM-UHFFFAOYSA-N 363.728 3.582 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1 587920777 MOYVVMBXROKUDL-SJLPKXTDSA-N 373.861 3.537 30 1 FHEF CC(=O)OCC1=C2C=C3C(=O)C(O)=C(C(C)C)[C@]3(C)CC[C@@]2(C)CC[C@H]1O 2356858342 SYXVMJQEQXBCIE-ZPMCFJSWSA-N 374.477 3.784 30 1 FHEF N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 4055582 ZINNXGQZKOBOQA-GOEBONIOSA-N 359.838 3.523 30 1 FHEF CCCCCCCCCC(=O)O[C@H]1C[C@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C 169351225 OPRZSKAJNDQYTR-INDMIFKZSA-N 353.503 3.837 30 1 FHEF N#Cc1nc(Cl)cc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587077689 YELXGYQICSDFSF-ZDUSSCGKSA-N 358.188 3.753 30 1 FHEF N#Cc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O 587573549 SQKBCMUHTGNHEQ-LAUBAEHRSA-N 359.337 3.672 30 1 FHEF CCOc1cc(C(=O)O)cc(C#Cc2cc(Cl)ccc2OC)c1OC 587899990 KKIWVGFUDPAYAJ-UHFFFAOYSA-N 360.793 3.854 30 1 FHEF C[C@H](O)CCC[C@@H](O)/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1 34033293 DWVUWBBXUQKSAO-HSYXRWIHSA-N 352.471 3.539 30 1 FHEF N#Cc1nc(Cl)cc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c12 587081813 GTJBZPHYBUNGLY-UHFFFAOYSA-N 360.204 3.737 30 1 FHEF C=CCc1cccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c12 587163020 FLWLMMOSKQBAMY-UHFFFAOYSA-N 362.408 3.709 30 1 FHEF CC=CC=CC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C(=O)OC)C2(C)C)CC1=O 2356328747 FMTMVRQXQWCAJD-QXAKKESOSA-N 372.461 3.711 30 1 FHEF N#C[C@H](c1ccnc(NCCc2ccccn2)n1)c1nc2ccccc2s1 135850628 WPXFUHJHFHCRGY-OAHLLOKOSA-N 372.457 3.791 30 1 FHEF CC(C)[C@H](NC(=O)N1CCc2ccccc2C1)C(=O)c1ccc(C#N)cc1 84723985 ICZZSPAOWPLMSA-FQEVSTJZSA-N 361.445 3.533 30 1 FHEF O=c1oc2ccccc2cc1-c1nnc(/N=C/c2ccccc2[N+](=O)[O-])o1 98085720 KEZKCWFZZGKCRJ-VXLYETTFSA-N 362.301 3.502 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(Br)c1N 587900907 WFPFSRHKBMNFOW-UHFFFAOYSA-N 351.631 3.675 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(C=O)c(Br)c1 587902903 DSTJZINQPOEABP-UHFFFAOYSA-N 350.599 3.718 30 1 FHEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)CC(C)=CC)C(C)=CCC[C@]1(C)O[C@H]21 2356421977 ASELCIPDGVTGCJ-IVADEEDNSA-N 360.450 3.640 30 1 FHEF CCCCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82065010 NGDPXCZKPJQDJN-OALUTQOASA-N 373.497 3.916 30 1 FHEF Cc1ccc(C(=O)NC[C@H](C)/N=C/c2c(O)ccc3ccccc23)c(O)c1 49116272 VKLHCNGBBILUBV-LUILSVGHSA-N 362.429 3.797 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#CCO)cc2)N1 587828056 REIVMXNSWJNADW-HXPMCKFVSA-N 374.253 3.556 30 1 FHEF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(Cl)nc(C#N)c2[nH]1 586963851 QXFWTRXPDHVTLH-JTQLQIEISA-N 360.830 3.530 30 1 FHEF CCOC(=O)c1c(C)nc2ccc(C#Cc3cc(Cl)ccc3OC)cn12 587912444 ICZRDAOETBLIGH-UHFFFAOYSA-N 368.820 3.881 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H]1O[C@]12c1c[nH]cn1 13765653 IACSZJJBLWVDHX-TYYXZPDASA-N 354.494 3.937 30 1 FHEF C=CCONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1 13796277 DTRKBNINDIYVFS-VBKFSLOCSA-N 372.465 3.948 30 1 FHEF COc1ccc(CCNc2cc(-c3cccc(C#N)c3)nc(OC)n2)cc1 38208760 JZMCQJRAHDQRKE-UHFFFAOYSA-N 360.417 3.687 30 1 FHEF O/N=C1/CCc2cc(-c3cn(C4CCNCC4)nc3-c3ccncc3)ccc21 100411249 KWEFZSZCLBHIEQ-QLYXXIJNSA-N 373.460 3.661 30 1 FHEF CCCCC/C=C\C[C@H](C=O)[C@@H](/C=C/[C@@H](O)CCCC(=O)O)C(C)=O 169622119 NAVKVZDJPSOUFI-GQGWQZIRSA-N 352.471 3.705 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1N 587880330 JKVAHPAEXLOZQX-UHFFFAOYSA-N 361.272 3.903 30 1 FHEF Cc1cccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n[nH]c12 587890541 LOJWIPIBZGDDAG-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF CN(C)CC#CCCC(=O)[C@@](O)(c1ccccc1)C12CCC(CC1)CC2 26828675 GCDDXTOVEJSYTP-HXJXPZHGSA-N 353.506 3.759 30 1 FHEF COc1cc(OC)c(/C=C/C(=O)c2c(OC)cccc2OC)c(OC)c1 29053297 VTQYXZBKHCNCGL-MDZDMXLPSA-N 358.390 3.626 30 1 FHEF O=C1/C(=N/Nc2ccc(Cl)c(F)c2)C(O)=Nc2cc([N+](=O)[O-])ccc21 72177523 XTLSEDAYLQNDLM-MOSHPQCFSA-N 362.704 3.640 30 1 FHEF O=C(NO)c1ccc(NC(=O)C2(c3c[nH]c4ccccc34)CCCC2)cc1 1911571387 MQHALOWNMFBASO-UHFFFAOYSA-N 363.417 3.737 30 1 FHEF CC=CCCC(=O)O[C@@H]1C=CC2=CC(=O)C(=C(C)C(=O)O)C[C@@]2(C)[C@@H]1C 2356328318 RYRWDTCJZOGBTD-IQVOZAENSA-N 358.434 3.767 30 1 FHEF C=C1[C@H](OC(C)=O)C[C@H]([C@H](C)CC=CC(C)(C)O)[C@H](O)[C@@H]2C(C)=CC[C@@H]12 2356665241 ZEYWUXNXKNBVDB-IIRJJKLZSA-N 362.510 3.791 30 1 FHEF N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc21 4238237 IDYYTKSYFIIBPF-UHFFFAOYSA-N 369.384 3.559 30 1 FHEF aggregator CC(C)CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 13572646 FFRJRVNKSZLOCM-WAOWUJCRSA-N 354.555 3.884 30 1 FHEF O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccc(O)cc1 29060339 DHOGINMHWHECDJ-ZROIWOOFSA-N 353.428 3.894 30 1 FHEF CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@@H]2c1cc2ccccc2[nH]c1=S 103283187 SCUUASFGPMHGAZ-MRXNPFEDSA-N 353.447 3.894 30 1 FHEF COc1ccc(-c2ccccc2)cc1[C@H](C)C#Cc1c(C)nc(N)nc1N 169307120 PFZXPVFWXCUAJW-CQSZACIVSA-N 358.445 3.780 30 1 FHEF CCOc1ccc2c(=NN=Cc3ccc(OC)c(OC)c3)cc(C)[nH]c2c1 299809363 NJDATYCGOJKVRS-UHFFFAOYSA-N 365.433 3.827 30 1 FHEF CN1C(=O)[C@@H](C#N)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587518775 PITNWEDKUDJHPO-WZONZLPQSA-N 372.424 3.542 30 1 FHEF C#Cc1ccc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878784 UPQSOVCWOMADRZ-UHFFFAOYSA-N 372.251 3.694 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)ccnc1Br 587913267 MEVWQLUMJDGHBR-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccc(Oc3ccccc3)cc2)C1 1857549219 QRSUBTKLXGIBNX-GNFOSXPUSA-N 368.433 3.626 30 1 FHEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccncc2)c2ccc(Cl)cc12 1857615541 YDJZBSZDFWQZCU-MJGOQNOKSA-N 368.820 3.501 30 1 FHEF COC(=O)c1cc(C)n(/C(=N\C2CCCCC2)c2ccccc2OC)n1 29311865 KQZGFEWDJSXAMT-VZCXRCSSSA-N 355.438 3.614 30 1 FHEF C=C(C)[C@@H]1Cc2c(cc3c(c2O)C(=O)C[C@H](c2ccc(O)c(O)c2)C3)O1 95587739 HDCUUCHPEYAWJI-XIKOKIGWSA-N 352.386 3.596 30 1 FHEF biogenic COc1ccc(Nc2nc(N)c(/C=N/O)c(OCC3CCCCC3)n2)cc1 103191905 BIRAXQHWXBCQCT-SRZZPIQSSA-N 371.441 3.578 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(-c2n[nH]c(S)n2)ccc1OC 587918863 LTHHMKVFCXBQBC-UHFFFAOYSA-N 371.849 3.831 30 1 FHEF CC1(C)CCC[C@]2(C)C3=C(CC[C@H]12)C[C@]1(O)C(=O)C(CO)=CC(O)=C1C3 2356722674 NCQRNRZCIOFQIE-STZQEDGTSA-N 358.478 3.748 30 1 FHEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 4050006 FVJZWFGODJCAGP-FUHWJXTLSA-N 371.799 3.601 30 1 FHEF C=C(C)[C@H](O)Cc1c(OC)cc(OC)c2c1O[C@@H](c1ccccc1)CC2=O 15115111 RKAXZSIBGORDGB-SJLPKXTDSA-N 368.429 3.890 30 1 FHEF biogenic O=C(Nc1cccnc1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573587 KYFSSSQNHATMSP-UHFFFAOYSA-N 355.160 3.629 30 1 FHEF biogenic C#CCO/N=C/c1c(-c2ccccc2)nc2ccc(Br)cn12 96922590 GCHAROLCJFDQDR-YBFXNURJSA-N 354.207 3.748 30 1 FHEF C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CN1CCCCC1 587875674 ZMTOAZSSCULRON-UHFFFAOYSA-N 365.304 3.698 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(NS(C)(=O)=O)c(Cl)c1 587918576 XRAKQWPGDUMAJE-UHFFFAOYSA-N 370.257 3.773 30 1 FHEF CCSC1=N[C@@H]2[C@@H](N(CC)C(=O)N2CC)N1/N=C/C=C/c1ccccc1 1857644010 NZRSQXUJPRZIAF-NCMYSJHHSA-N 371.510 3.540 30 1 FHEF CC(=NNC(=S)Nc1ccc(C)cc1)c1c(O)ccc2ccc(=O)oc12 2356704286 OEPILMXHRGDBAE-UHFFFAOYSA-N 367.430 3.518 30 1 FHEF CCCCCCCC[C@@H]1[C@@H]2C=C[C@]3(O)C(C(=O)O)=C[C@H](O)[C@@H]4C[C@@H]1[C@H]2[C@@H]43 2356380072 QDCDHKOPSMMVOJ-HTSNFSMNSA-N 360.494 3.538 30 1 FHEF C=C(C)[C@H](O)CCC(=C)[C@@H]1CC[C@](C)(O)[C@@H]2Oc3cc(C)cc(O)c3[C@H]12 2356635279 VEMLNKJUTGWLOB-ZQMSGCAJSA-N 358.478 3.980 30 1 FHEF COC[C@@H](C)N/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1 72183391 YOAFDUXZMYXPQQ-CQSZACIVSA-N 351.406 3.787 30 1 FHEF C=CCN1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 1911572712 IGWLBMHNJVOIMD-GOSISDBHSA-N 357.251 3.979 30 1 FHEF Cc1ccc(/C(=N/O)NCC2CCCCC2)c(OCc2ccccn2)n1 72184125 WUJZMFXUMXOSKE-UHFFFAOYSA-N 354.454 3.670 30 1 FHEF Cc1cccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c1 16934213 FMDUJXYNHHHEMO-SMFDUERQSA-N 352.415 3.927 30 1 FHEF N#Cc1cccc(OCCCC(=O)Nc2ncc(C(F)(F)F)s2)c1 1857583148 KBURQOUKVMBEBU-UHFFFAOYSA-N 355.341 3.831 30 1 FHEF CC(=O)OC=CC(=COC(C)=O)[C@@H](CC=C(C)C#CC=C(C)C)OC(C)=O 2356393375 INZBEAIXTUMDIW-OAQYLSRUSA-N 374.433 3.748 30 1 FHEF N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4207532 JPWHNBOUELZDCP-HOCLYGCPSA-N 359.838 3.523 30 1 FHEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)OC)cc1 103543245 FJLOPTWYXVBEFT-HGBKYHTQSA-N 369.417 3.845 30 1 FHEF COC1=CC=C/C(=C2\N=C(Nc3ccc(OC)cc3)c3ccccc3N2)C1=O 104020292 UTCYONRBCNHLLK-OQKWZONESA-N 373.412 3.860 30 3 FHEF CCCCCCC[C@H](O)CCCCCC[C@@H](C(=O)O)[C@@H](O)CCCO 2356464144 ZGUSVPIJHXOQOX-OTWHNJEPSA-N 360.535 3.883 30 1 FHEF C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@H]2CC(=O)C(C)=C2C[C@H]1C(C)(C)OC(C)=O 2356672444 JMIQQXQWNZHMDB-QZSAOPTASA-N 362.466 3.768 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OS(=O)(=O)O 2356673838 WAQBISPOEAOCOG-WXJALIKYSA-N 368.495 3.706 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 2356732055 VDYLVWGBLQNNAW-YFWFAHHUSA-N 361.482 3.767 30 1 FHEF CCCCCCCC/C=C/C(=O)CCCCCCC(=O)NC[C@@H](O)CO 66098233 ZLUPBUHLASKYMA-RDPWEWGOSA-N 369.546 3.672 30 1 FHEF C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12 71280959 NWAITTARKSRCQX-UHFFFAOYSA-N 367.409 3.518 30 1 FHEF N/C(C[C@@H](O)c1cccc2ccccc12)=N\N=C\c1ccc(F)c(F)c1 299823252 TXRCUCMGJDADMA-QVHMZZSFSA-N 353.372 3.933 30 1 FHEF C/C(=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1)C1CCCCC1 653792900 CLSFYAIKHLIYQT-CDOHVDKQSA-N 374.466 3.982 30 1 FHEF COC(=O)c1cc(Cl)c(N)c(C#Cc2cc(Cl)ccc2OC)c1 587900935 XHCBMUVLBKLJIG-UHFFFAOYSA-N 350.201 3.771 30 1 FHEF Cc1c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)n1C 587748947 BZKJZARKHKNNCZ-XYZCENFISA-N 362.246 3.730 30 1 FHEF COc1ccc2c(c1)OC(=O)/C(=C/C#Cc1cc(Cl)ccc1OC)N2 587899612 GRWGNIVBWPMBNG-BNCCVWRVSA-N 355.777 3.624 30 1 FHEF C=CCO[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 13823432 LUWATWUCYPDVDW-INTXDZFKSA-N 360.494 3.809 30 1 FHEF O=C1C=C(NCCC[C@H]2CCCN3CCCC[C@@H]23)C(=O)c2ccccc21 17140452 OTIKYMAERVLSHD-JXFKEZNVSA-N 352.478 3.584 30 1 FHEF COc1c2cc(c(O)c1OC)CCCCC(=O)/C=C/c1cc(O)c(O)c-2c1 169291077 AGEZNBLESOIPIM-BQYQJAHWSA-N 370.401 3.796 30 1 FHEF COC(=O)c1ccc(/C=N/CN[C@H](C)c2ccc3ncccc3c2)cc1F 1857593491 BKQUQEOZPCBLCX-CHOFVFFHSA-N 365.408 3.888 30 1 FHEF C=C(C)C[C@@H](O)CC(C)=CCOc1c(OC)cc(C=CCO)cc1OC 2356618378 PIRMSMJKOZAZOF-GOSISDBHSA-N 362.466 3.752 30 1 FHEF CC1=C(C(=O)N2C[C@@H]3C[C@]34C2=CC(=O)c2[nH]cc(C)c24)Cc2ccccc21 27655142 UTIYUUSKABTBAO-NPMXOYFQSA-N 356.425 3.533 30 1 FHEF C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@@H]3OC(=O)C(C)(C)[C@H]3[C@]2(C)CC(=O)O)O1 2356785630 ALHPDGJOEFXLIT-DDTTYKDQSA-N 350.455 3.569 30 1 FHEF CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](S)C[C@H]1[C@@H]2C(=O)OC 2356824942 HADQIRSOUZIFBL-FDPIWHGQSA-N 370.518 3.751 30 1 FHEF C=C1CN2[C@H]3CC[C@@H]2[C@@H]1[C@H](c1ccc(I)cc1)C3 36093261 GAMXLCNZCZEZGS-JONQDZQNSA-N 351.231 3.798 30 1 FHEF O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccc(Br)cc2/C1=N\O 34633958 PVSISSIOHFBXIG-WQGZHNTLSA-N 374.169 3.555 30 1 FHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnn1C(F)F 587892303 PKUVLBMKLHHEQV-UHFFFAOYSA-N 372.202 3.604 30 1 FHEF N[C@@H]1C[C@H]1c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882320 UTGSEABYZKHRLZ-PKOBYXMFSA-N 373.283 3.518 30 1 FHEF COc1cc2c3c(c1)O[C@@H](c1cc(C#N)ccc1Br)[C@@H](C2)C3=O 587414420 VEFURYZEZQQLOB-UGSOOPFHSA-N 370.202 3.818 30 1 FHEF C=CCc1c(O)ccc([C@]2(C)NCCc3c(OC)ccc(Cl)c32)c1O 963269548 KNYIIOPHBHXTFL-FQEVSTJZSA-N 359.853 3.898 30 1 FHEF CCn1cnc(-c2ccc(OC)cc2)c1-c1ccc(/C=C/C(=O)NO)cc1 1857540770 JRABOCDIAYUFQB-AWNIVKPZSA-N 363.417 3.764 30 1 FHEF COc1ccc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1F 1857746118 URDXVYTZYJSUHF-SNAWJCMRSA-N 366.348 3.849 30 1 FHEF CC=CC=CC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)C(=O)OC)C2(C)C)CC1=O 2356328746 FMTMVRQXQWCAJD-QRQLOZEOSA-N 372.461 3.711 30 1 FHEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@@]1(C)O[C@@H]31 2356645082 FLTYXZKPGBRODZ-BYAMGZEUSA-N 362.510 3.701 30 1 FHEF COc1ccccc1[C@@H]1/C(=C(/O)c2ccccc2)C(=O)C(=O)N1CC(C)C 100446200 ASLRPNQTDNTGSI-LAFOYAEKSA-N 365.429 3.773 30 3 FHEF C[C@]12C[C@H](O)[C@@]3(Cl)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(C)O 2356607446 VRTQRHLAZBBCKG-BVMLLJBZSA-N 352.902 3.602 30 1 FHEF C[C@]12CC[C@H]3[C@@H](C[C@H](C#N)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CCC2=O 49802693 FSEQBTFPUYNUAS-BSVXCSDVSA-N 371.525 3.679 30 1 FHEF N#CC[C@H]1CC[C@H](c2ccc([C@H]3COc4ncnc(N)c4O3)cc2)CC1 261073916 ANLQIPIJDXZXNV-CKEIUWERSA-N 350.422 3.759 30 1 FHEF C=C(C)[C@@H](COC(=O)c1cccnc1)c1c(OC)ccc2ccc(=O)oc12 85945715 FACFRLQKTLEDNI-MRXNPFEDSA-N 365.385 3.713 30 1 FHEF biogenic COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1OCCN(C)C 587900372 NXRHWWSTSYNPEH-UHFFFAOYSA-N 357.837 3.501 30 1 FHEF COc1cccc(-c2cc(F)cc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2)c1 587160668 ZBRWQCYQFKNQGV-UHFFFAOYSA-N 370.347 3.578 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(Cl)c1F 587893776 CTDMIJMKJISNQW-UHFFFAOYSA-N 371.626 3.891 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1N 587893477 VIOOTGWWAFVCMQ-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cnc1C(=O)O 587903810 ZSSPZOCVBJECJQ-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF COc1nccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587089862 DLSXICZUAAEKNC-UHFFFAOYSA-N 367.171 3.891 30 1 FHEF O=Cc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893971 MMHJSTYJTUZZDH-UHFFFAOYSA-N 364.203 3.655 30 1 FHEF CCCCCCCOC(=O)C[C@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962892719 DQKDWFPGBHLHDV-PXNSSMCTSA-N 365.445 3.544 30 1 FHEF CC(=O)NC(C)(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1 12339888 SZLFIRXXDXDLBJ-UHFFFAOYSA-N 358.463 3.989 30 1 FHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCCCCC3)cc2)nc1C 1857566373 GPZZCQBZHACZNB-OEAKJJBVSA-N 370.526 3.706 30 1 FHEF Cc1[nH]c(=NC(C)(C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N 1857545758 NLNQWQNBHXXOOB-UHFFFAOYSA-N 352.825 3.526 30 1 FHEF CN(C)Cc1cccc(/C=N\Nc2ncnc3sc(C(C)(C)C)cc23)n1 40861748 LNWXQOGMNRICEK-YVNNLAQVSA-N 368.510 3.891 30 1 FHEF CCCCCCCCCCC[C@@H]1N=C(N)N=C(CCCO)[C@@H]1C(=O)OC 169693170 JFLPMSHPXZVXQQ-FUHWJXTLSA-N 367.534 3.607 30 1 FHEF N#Cc1nc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2nc1C#N 587049476 LWWWVWLSKPHUAV-SFYZADRCSA-N 355.188 3.674 30 1 FHEF COc1cc2c3c(c1)O[C@@H](c1cccn1Cc1ccccc1C#N)[C@@H](C2)C3=O 587430593 JJCNHOKUWNRLLA-FDDCHVKYSA-N 370.408 3.905 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OCC(=O)O 587901545 IAONDNNDCCDHPW-UHFFFAOYSA-N 351.185 3.865 30 1 FHEF COCOc1ccc(C(=O)/C=C/c2cccc(C)c2)c(O)c1OCOC 1857560818 FKDXUHXQJSTAMK-VQHVLOKHSA-N 358.390 3.562 30 1 FHEF COC(=O)C=C(C)CC[C@@H]1[C@H](C=O)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C 2356491680 NLFGWQYFQZMKDW-MVVOQFOESA-N 350.499 3.914 30 1 FHEF CCCCCCCC=C(C)[C@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC 2356559225 ATSNGULFDLCUIL-QYZOEREBSA-N 367.530 3.844 30 1 FHEF Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 3814548 QEGGTROSBAMMCJ-UHFFFAOYSA-N 354.406 3.867 30 1 FHEF O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)c2cnccc21 26016881 LOPGSYAQXXUEML-UHFFFAOYSA-N 363.598 3.786 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2cc3nc(O)[nH]c3cc2[nH]1 587228664 VYHFBXHMULNENR-UHFFFAOYSA-N 357.458 3.554 30 1 FHEF Cc1cc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)no1 587793769 KVQSXBBGBAEMSC-FVMDXXJSSA-N 364.218 3.576 30 1 FHEF Cc1cc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)no1 587793831 LNKMBDXHRUGBOW-ABKXIKBNSA-N 364.218 3.576 30 1 FHEF Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C2CC2)n1 587881539 OWNJCQRACVGDIQ-UHFFFAOYSA-N 374.271 3.680 30 1 FHEF C/C(=N\NC1=N/C(=C2\C=CC=CC2=O)Nc2ccccc21)c1ccccc1 15961635 FLMPBDFUNIAFIU-LQFBEYJESA-N 354.413 3.779 30 3 FHEF C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@@](C)(O)[C@@H]2C1 2356361066 UFAMYMLXQTVPNT-RPSYFDIYSA-N 369.505 3.566 30 1 FHEF COc1ccc2c(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc(=O)oc2c1 64540435 BROAUMLXRDYJRT-XBXARRHUSA-N 366.369 3.715 30 1 FHEF COc1cc(/C=N\Nc2nc3cc(Cl)ccc3[nH]2)cc(OC)c1OC 33926748 ZCQMEGXGDYFKDW-OCKHKDLRSA-N 360.801 3.688 30 1 FHEF COc1cc(O)c(CN2CCCC2)c(O)c1C(=O)/C=C/c1ccccc1F 45354722 OIZFWBHKRJMYDK-CMDGGOBGSA-N 371.408 3.737 30 1 FHEF N#C[C@H](Cc1ccc(O)c(I)c1)c1ccc(O)cc1 40976382 FGZXJRCRNOUJKX-LBPRGKRZSA-N 365.170 3.552 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(-n3cccn3)cc1)O2 587392028 QHXQDEKEGVDHQP-NRFANRHFSA-N 358.401 3.537 30 1 FHEF N#Cc1cc(Br)c2[nH]c(CCOc3ccc(C=O)cc3)nc2c1 587566584 UOVBZMZZWGYQKA-UHFFFAOYSA-N 370.206 3.631 30 1 FHEF C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOc1ccccc1O 1857605654 YHVWMNZYQFSKAC-XCTOGPPJSA-N 360.494 3.903 30 1 FHEF CC(=O)O[C@H]1CC[C@]2(C)C(=CC=C3C=C(C(C)(C)O)C(=O)C(O)=C32)C1(C)C 85967871 FSEFUWQUKRIMQB-KSFYIVLOSA-N 372.461 3.703 30 1 FHEF biogenic C[C@@H](c1ccccc1)N1CC(=O)C2=C(C1)OC(=N)[C@@H](C#N)[C@@H]2c1ccccc1 169728022 QBBREKCMHWZDRU-XERREHJYSA-N 371.440 3.817 30 1 FHEF CC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C)=CC1=O 587824797 YSLXZYOSHMVDMF-APPDUMDISA-N 350.231 3.793 30 1 FHEF COc1ccc2c(c1)OC(=O)/C(=C\C#Cc1cc(Cl)ccc1OC)N2 587899617 GRWGNIVBWPMBNG-FZSIALSZSA-N 355.777 3.624 30 1 FHEF C[C@@H](COc1c2ccoc2cc2oc(=O)ccc12)C1=CC(=O)C(C)(C)O1 2356333930 XVSWMFJQRYNGSL-NSHDSACASA-N 354.358 3.816 30 1 FHEF CC(=O)OC(C)(C)[C@@H]1CC2=C(C)C(=O)C[C@@H]2[C@H](C)C[C@H]1OC(=O)C(C)C 2356505406 DCMJUVYIZMYNQN-FCFFQYRPSA-N 364.482 3.848 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@H]1CC[C@H]2C1=CC(=O)OC1 2356747159 TYYDXNISHGVDGA-LEPBCPQGSA-N 372.505 3.668 30 1 FHEF CCCCCCCCCc1cc2cn([C@H]3CC[C@H](CO)O3)c(=O)nc2o1 42784654 IQKXBKDHCXQKLM-QZTJIDSGSA-N 362.470 3.953 30 1 FHEF C=C(C)[C@H]1Cc2c(cc3c(c2O)C(=O)C[C@H](c2ccc(O)c(O)c2)C3)O1 95587740 HDCUUCHPEYAWJI-KZULUSFZSA-N 352.386 3.596 30 1 FHEF biogenic CCOC(=O)N1CC[C@H]2C(=C(C)[C@@H](C)C3=C2C(=O)c2ccccc2C3=O)C1 102980446 CAENHLBZXKEJNX-KGLIPLIRSA-N 365.429 3.807 30 1 FHEF C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1ccccc1[N+](=O)[O-] 103276323 OCJKCBZPJFOVGN-VXGBXAGGSA-N 366.417 3.788 30 1 FHEF Clc1c[nH]c2nc(CCCCCC#CCO[C@H]3CCCCO3)nc-2n1 586909658 HRYLTOQASZNNOD-MRXNPFEDSA-N 362.861 3.607 30 1 FHEF Oc1nccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587089941 GFZLGDXMUNAJOZ-UHFFFAOYSA-N 353.144 3.588 30 1 FHEF CC1=CC(=O)[C@H](c2nc3cccc4c3c(c2C)-c2ccccc2C4=O)C(=O)O1 587207665 UXAQRZFPSSDCKV-HXUWFJFHSA-N 369.376 3.868 30 1 FHEF CCCc1c(O)ccc2c1O[C@@H](c1cc([N+](=O)[O-])c(C#N)cc1F)CC2=O 587465338 HQDDQZAUVORNMK-GOSISDBHSA-N 370.336 3.970 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C(CC(=O)O)CC(=O)O)cc1 587905756 HICZIMZQPMNSEY-UHFFFAOYSA-N 372.804 3.781 30 1 FHEF C[C@](O)(Cn1ccc2cccc(F)c21)C(=O)Nc1ccc(C#N)c(Cl)c1 1857617243 IQCFXEZROMQIEA-IBGZPJMESA-N 371.799 3.695 30 1 FHEF CC(=CCO)CC[C@H]1O[C@@]1(CO)CCC=C(C)C(=O)C=C(C)C(C)C 2356739122 CDPZDLBKOHQMJN-NHCUHLMSSA-N 350.499 3.733 30 1 FHEF CC1=CC(Nc2ccc(Br)cc2)=N/C(=C2/C=CC=CC2=O)N1 104025170 REKMMHOUCYKYBR-VKAVYKQESA-N 356.223 3.673 30 3 FHEF CC(C)(C)Cn1c(Cn2cnc(Cl)c2Cl)cc2cnc(C#N)nc21 28958247 KHSCSGHOOCDLTL-UHFFFAOYSA-N 363.252 3.901 30 1 FHEF N#C[C@@H]1[C@@H](c2ccccc2C2=CCCC2)[C@H](CO)N1C(=O)NC1CCCC1 95796928 RJHZBFZEBLQHQJ-QHAWAJNXSA-N 365.477 3.558 30 1 FHEF O=[N+]([O-])C/C(=N\N=C/c1oc(O)c2ccccc12)Nc1ccc(Cl)cc1 102641931 JOTHNPPFGOYORF-OCKHKDLRSA-N 372.768 3.913 30 1 FHEF N#Cc1ccc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1F 587145484 ZFTMIANOYIQALN-UHFFFAOYSA-N 360.142 3.701 30 1 FHEF Nc1cc2[nH]ccc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886400 GSIBQTDCFHBINJ-UHFFFAOYSA-N 372.255 3.767 30 1 FHEF O=Cc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894514 MYCJAZZRVXVQDB-UHFFFAOYSA-N 364.203 3.655 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-n2nc(C)c(C#N)c2N)cc1 587906835 UPIWFJGSUHBZOZ-UHFFFAOYSA-N 362.820 3.696 30 1 FHEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@H](c1ccc3c(c1)OCO3)[C@@H]2C 2356370139 XXVDQABGMKSWQI-OFJUQXPPSA-N 354.402 3.723 30 1 FHEF CCCCC[C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82065011 NGDPXCZKPJQDJN-MOPGFXCFSA-N 373.497 3.916 30 1 FHEF COc1ccc(Cl)cc1/C=C/C=NNS(=O)(=O)c1ccc(C)cc1 253673476 ITYQUAAVXBAENZ-KMMPQYOHSA-N 364.854 3.635 30 3 FHEF N#Cc1c(N2CCC(c3ccc(F)cc3)CC2)ccn(CC2CC2)c1=O 299827886 QBTUIJGYKAOREZ-UHFFFAOYSA-N 351.425 3.653 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2occc2c1 587887914 CGWBQTREFLPNDF-UHFFFAOYSA-N 359.212 3.845 30 1 FHEF CC[C@H](C)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885387 GDGVITBUFBEJTJ-ZDUSSCGKSA-N 364.276 3.871 30 1 FHEF N#Cc1ccc(OCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 587190158 IJRVYCLBTYPZES-UHFFFAOYSA-N 373.166 3.684 30 1 FHEF COc1ccc2c(c1OC)[C@]1(CCCC3=C1C[C@@H](CC#N)O3)N(C)[C@@H](C)C2 962628253 HCVIGPGHYPSYGT-GZWGPKMKSA-N 368.477 3.916 30 1 FHEF C#CCCC[C@@H]1CC[C@@]2(CC1=O)N[C@H](C)Cc1c(OC)ccc(OC)c12 963631412 DHOIPROHVDRJIP-MCFFVMPBSA-N 355.478 3.606 30 1 FHEF COc1ccc2c(c1OC)[C@@](C)(c1ccc(OCC#N)cc1)N(C)[C@@H](C)C2 962620344 HDROVESLPQKZTM-OYHNWAKOSA-N 366.461 3.746 30 1 FHEF Cc1n[nH]c(C)c1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1C 975184 XOLFTMDZWCFVBT-LJSPAGPLSA-N 371.491 3.630 30 1 FHEF O=C(CCN1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1)NO 1857760335 HVLIOORSMFURQZ-GOSISDBHSA-N 364.367 3.548 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188856 GGGHOARHZNQZFF-BEBBMPPASA-N 372.553 3.816 30 1 FHEF COc1cc(/C=C/C=C2\Cc3ccc(OC)c(OC)c3C2=O)ccc1O 169310181 YJOUZPVOEJJPEN-VCXFDYNHSA-N 352.386 3.797 30 1 FHEF C=C(C/C=C\C(C)(C)O)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(C)cc(O)c3[C@H]21 238785993 ZOCFYPAYCMVCQS-JLMYUUEESA-N 358.478 3.980 30 1 FHEF C=CCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OC)c1O 587442727 LBHAKMDCNJEVFD-VFNWGFHPSA-N 352.386 3.627 30 1 FHEF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C#N 587574223 WFTIDOILRYFBAM-KNQAVFIVSA-N 373.364 3.975 30 1 FHEF Cc1c(F)ccc2c1[C@@H](c1ccc(B3OC(C)(C)C(C)(C)O3)cc1)NCC2 962299377 NIQJYFHIZGKARZ-HXUWFJFHSA-N 367.273 3.668 30 1 FHEF CCCCCCCOC(=O)C[C@@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962892714 DQKDWFPGBHLHDV-FXAWDEMLSA-N 365.445 3.544 30 1 FHEF CC(=O)C1=C(O)[C@H]2Cc3c([nH]c4cccc(CC=C(C)C)c34)[C@H](C)N2C1=O 2356326717 YNXOAFCRRKBQSY-YVEFUNNKSA-N 364.445 3.906 30 1 FHEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1C(=CO)C(=O)OC 2356480402 BFGJGYVLTYYXEO-ACWOFJMJSA-N 352.434 3.504 30 1 FHEF Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3CC[C@H](C3)[C@@H]2c2ccccc2)cc1 6003120 KMLJCDIFQNRJOC-DZPWYQDMSA-N 354.475 3.843 30 1 FHEF C=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 27650984 CHCKNDVNLWSRND-JLHYYAGUSA-N 366.413 3.941 30 1 FHEF Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccc3c(cnn3C)c2)n1 40974202 NENZYDCQHVOYQA-LYBHJNIJSA-N 357.417 3.765 30 1 FHEF O[C@@H](CNCCF)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 45393258 XTYWUWAFQAZOHU-NSHDSACASA-N 370.268 3.865 30 1 FHEF C=CCOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573662 NRZXKIZZNBTMRQ-RXMQYKEDSA-N 370.114 3.751 30 1 FHEF biogenic C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1ccccc1[N+](=O)[O-] 103276321 OCJKCBZPJFOVGN-RYUDHWBXSA-N 366.417 3.788 30 1 FHEF CC(=O)O[C@@H]1C[C@]23CNC(C)=C2CC[C@H]3[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]21 135673417 GSNDZNARAOJCNA-ADTFLLSOSA-N 367.489 3.693 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(CN2CCOCC2)c1F 587916413 JTEUYTIMDYPTLR-UHFFFAOYSA-N 359.828 3.720 30 1 FHEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)C(=O)CC=C(C)CCC[C@@]2(C)O[C@@H]2C1 2356410278 GOOZFLZWYKPDSF-FRTACKCFSA-N 364.482 3.500 30 1 FHEF O=C1C=C(NCCC[C@@H]2CCCN3CCCC[C@@H]23)C(=O)c2ccccc21 1584576 OTIKYMAERVLSHD-UZLBHIALSA-N 352.478 3.584 30 1 FHEF C=C1C[C@H](OC(C)=O)C=C(C)CC[C@H]2C(=CC=CC(C)(C)O)COC(=O)[C@H]12 2356493622 ZUQJUGRXEIEPKA-HSALFYBXSA-N 374.477 3.647 30 1 FHEF CC[C@@H]1S/C(=N/N=C/CSc2ccc(Br)cc2)NC1=O 64403846 HXADYWMTXOVLGI-BXRZMRDGSA-N 372.313 3.525 30 1 FHEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95897499 QWAJVVREVYGYKX-NJDAHSKKSA-N 350.462 3.623 30 1 FHEF Fc1cccc(COc2ccccc2/C=N/O[C@@H]2CN3CCC2CC3)c1 95591912 IJNFRLBWBBKDQQ-GWJNGDFSSA-N 354.425 3.849 30 1 FHEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C(=O)C=[N+]=[N-] 253654690 BYZYTRSYQSXYLC-RMLDPDKQSA-N 368.477 3.573 30 1 FHEF COC(=O)c1cc2[nH]c(CSc3ccccc3C#N)nc2cc1OC 586964872 MZWISWNHKROOQX-UHFFFAOYSA-N 353.403 3.522 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(OCC2CC2)c(C(=O)O)c1 587908805 CNRQOJXLEYEQHH-UHFFFAOYSA-N 357.793 3.630 30 1 FHEF CN(CCCCCCCCC(=O)N(O)CCC(=O)O)Cc1ccccc1 58568987 XNCFCMKTRWAIFH-UHFFFAOYSA-N 364.486 3.542 30 1 FHEF Cc1cn(/C(=N\O)c2ccc(Oc3c(F)c(F)cc(F)c3F)nc2)cn1 72181673 SVJMSRMSWOZEID-KQWNVCNZSA-N 366.274 3.619 30 1 FHEF N#C[C@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)c1ccccn1 95896120 VZJYGGMRAJVGFO-BDTNDASRSA-N 373.456 3.532 30 1 FHEF C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](O)(C/C(C)=C\[C@@H](O)C1)N(CC)C3=O 169367987 QVSCVFBZASTJAJ-JXXDHISLSA-N 359.510 3.707 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(C(F)(F)F)N1 587707819 XIBGRRGZDDZADY-KRTXAFLBSA-N 351.141 3.794 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)COCC2 587884541 OGLOJXSRFVBPNO-UHFFFAOYSA-N 374.267 3.777 30 1 FHEF COC(=O)c1cc(Br)c(C#Cc2cc(Cl)ccc2OC)o1 587912171 HVVDRFXWFSACBA-UHFFFAOYSA-N 369.598 3.891 30 1 FHEF N#Cc1ccc([C@]2(c3cccnc3Cl)NCCc3ccc(O)cc32)cc1 963342681 RRNSVTBPFRLIOT-OAQYLSRUSA-N 361.832 3.750 30 1 FHEF C=C(CCCC(C)=O)[C@H]1C(=O)OCC(=CCC=C(C)C)[C@@H]1CC(=O)OC 2356466102 TXCZHTFBJRVHRW-AZUAARDMSA-N 362.466 3.937 30 1 FHEF CCCCCCCCN1C(=O)N2Cc3ccc(C)cc3[C@@H]2CS1(=O)=O 96020178 LKMBLANWJHEKER-SFHVURJKSA-N 364.511 3.978 30 3 FHEF N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)NC1CCCC1 95897775 HUDUUGKYIKKSDE-PCCBWWKXSA-N 365.477 3.558 30 1 FHEF CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(OCC)c1C#N 587875086 OGRUFLQRNBHVGK-UHFFFAOYSA-N 354.193 3.626 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(Br)cn2ccnc12 587912448 IIVCJZHCSWTRFX-UHFFFAOYSA-N 362.614 3.554 30 1 FHEF COc1cccc(/C=C2/C(=O)C[C@@]3(c4cccc(O)c4)CCN(C)[C@@H]2C3)c1 13744401 VLVOHDGUYOEEQC-OSVBQNSNSA-N 363.457 3.789 30 1 FHEF C=CC/C=C\C[C@@H]1CSC(C(C)(C)[C@@H](O)C/C=C\CNC(=O)OC)=N1 28569640 BAEDLPNAIUDDMY-HISGURIESA-N 366.527 3.712 30 1 FHEF CN(CC#Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccc1 40405740 XXDNJZWVKFFOLZ-QFIPXVFZSA-N 358.441 3.844 30 1 FHEF C=CCN1C(=O)S[C@H](Cc2nc3cc(Cl)c(Cl)cc3[nH]2)C1=O 587038839 MYYLUGFCYDUMIA-LLVKDONJSA-N 356.234 3.662 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[C@H]1CO1 587879181 LSJFMJPGWXNVBD-GOSISDBHSA-N 360.240 3.775 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(O)cc(O)c(Br)c1O 587900538 RVMPCUFXHLBIBM-UHFFFAOYSA-N 369.598 3.628 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(OC(=O)c2cnn(C)c2)cc1 587907155 FRXXUUOSNXTCQU-UHFFFAOYSA-N 366.804 3.701 30 1 FHEF C[C@@H]1CC[C@H](C(C)(C)S)[C@@]2(C1)N[C@H](C(=O)O)Cc1cccc(F)c12 962899916 OTLZSMAPOILSCP-YBJLUAFYSA-N 351.487 3.765 30 1 FHEF C=CC[C@H]1C[C@]2([C@H](C)Cc3ccc(OC)c(OC)c3)OCOC2=CC1=O 1857564283 BHTLRQBVGVBCSE-IVZHQMGZSA-N 358.434 3.675 30 1 FHEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](O)C2=CO1 2356481006 ZFOBGKZKFOAYTR-AHYKXKOGSA-N 350.842 3.521 30 1 FHEF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2CC(=O)C([C@H](C)C(=O)OC)=C[C@]2(C)[C@@H]1C 2356680201 YVMJSSMOPAOJBG-OCTQNNDXSA-N 362.466 3.625 30 1 FHEF C=C(C)CC[C@H](OC(C)=O)[C@H](C)[C@@H]1C[C@H](O)C(=C)[C@@H]2CC=C(C)[C@H]2[C@H]1O 2356686604 LZWRCZZJYFLEDP-UVYVZVFLSA-N 362.510 3.791 30 1 FHEF CC(C)=CCc1c(O)ccc(C(=O)C=Cc2cc(O)c(O)cc2O)c1O 2356780783 GMUQYFZXKQJSME-UHFFFAOYSA-N 356.374 3.619 30 1 FHEF CC(=O)O[C@H]1C[C@]23CNC(C)=C2CC[C@@H]3[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12 2356480516 GSNDZNARAOJCNA-SCTSWAKVSA-N 367.489 3.693 30 1 FHEF Cc1cn2c(N3CC[C@H](N(C)C)C3)c(-c3ccccc3)c(C)c(C#N)c2n1 58576178 HXTZIYCMOYWEEJ-SFHVURJKSA-N 359.477 3.630 30 1 FHEF COc1ccc(C(C)=CC(C)=NNS(=O)(=O)c2ccc(C)cc2)cc1 2356316228 NKIBLZAXMSQEPZ-UHFFFAOYSA-N 358.463 3.761 30 1 FHEF O/C(COc1ccccc1)=N\c1ccc2nc(Cc3ccccc3)nn2c1 74387250 RRRNJIHBPGUDRV-UHFFFAOYSA-N 358.401 3.987 30 1 FHEF COc1cc2cc(C(=O)[C@@H]3CCC[N@+](C)(CC#N)CC3)sc2cc1OC 261151572 OZVRHFWGWWQRTO-PEBXRYMYSA-N 373.498 3.871 30 1 FHEF CC[C@H](C)n1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890591 NNFSVIFOIRBLNU-ZDUSSCGKSA-N 364.276 3.871 30 1 FHEF CCOC(=O)COc1ccc(F)cc1C#Cc1cc(Cl)ccc1OC 587916248 FSHKJTOIQYHNMF-UHFFFAOYSA-N 362.784 3.829 30 1 FHEF N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 1857648921 ANOLSLMNCAWEPA-UHFFFAOYSA-N 374.409 3.871 30 1 FHEF CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356675483 XPJSYVSOPZVTNB-JSTITMOMSA-N 360.494 3.811 30 1 FHEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@H](C)C(=O)C[C@@H]4C)[C@H]3C[C@H]12 82051346 MIVSQBNBIGTKAZ-OZUMWDFWSA-N 359.510 3.600 30 1 FHEF CC(=O)O[C@@]12C=C(C)C(=O)/C1=C/[C@]1(C)CC[C@H](O1)C(C)(C)CC[C@@H](C)C2=O 238770210 GOQWCTFIXBWPPB-JGFLLQINSA-N 374.477 3.707 30 1 FHEF Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 96928418 IIDJCGCOUJTLRH-MTJSOVHGSA-N 372.421 3.803 30 1 FHEF CCOc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897571 KCNNQFGXLVUTGI-UHFFFAOYSA-N 369.273 3.559 30 1 FHEF CC(=O)O/N=C1/C(c2c(O)[nH]c3cc(Cl)ccc23)=Nc2ccccc21 13559457 RPWLMJFYVCPALX-CJLVFECKSA-N 353.765 3.929 30 1 FHEF CC[C@H](C)/N=C1\N=C2C(C)=CC=CN2C(=O)\C1=C/Nc1ccc(OC)cc1 18101040 RQJYQACIMOAGKC-LLFFBFPUSA-N 364.449 3.902 30 3 FHEF COc1cc2oc(C(C)(C)O)cc2c(O)c1C(=O)C=Cc1ccc(O)cc1 2356330963 SKPKCFKAJRFIKT-UHFFFAOYSA-N 368.385 3.976 30 1 FHEF COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2CC=O)cc1O 103168819 JQLLPHBYSAVTTR-HXUWFJFHSA-N 360.413 3.904 30 1 FHEF CC1(C)Cc2cccc(Oc3ccc(/C(=N/O)N4CC=CC4)cn3)c2O1 72182418 GTCGUEUADPBPGK-QOCHGBHMSA-N 351.406 3.595 30 1 FHEF CCO/C=C(/C(C)=O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587796502 KSKKFBYARAJCNY-LPIJQBIYSA-N 370.262 3.847 30 1 FHEF Cn1nc(C(F)(F)F)cc1-c1nc2cc(C#N)cc(Br)c2[nH]1 587118664 TULHIASKVNOKLO-UHFFFAOYSA-N 370.132 3.616 30 1 FHEF C=CCc1cccc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c12 587092165 NCJHQJXNJHLGKX-UHFFFAOYSA-N 351.288 3.625 30 1 FHEF C=CCn1nc(C)c([C@@H]2c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1C 962627058 GNCOYLZEMRKAMU-RNODOKPDSA-N 355.482 3.669 30 1 FHEF C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C 100041768 GKYNTHGILUMXQI-GANVMJIZSA-N 356.462 3.810 30 1 FHEF biogenic,in-vitro COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccccc1F 101659098 PAXXOBFMXODBAY-MFOYZWKCSA-N 369.348 3.547 30 1 FHEF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OC(C)(C)C)[C@@H]1c1cccc(C#N)c1 169723945 AJLYDZZHNLRESQ-SJLPKXTDSA-N 368.433 3.521 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1COC(C)=O 587901006 UAAZXFIFCSDICA-UHFFFAOYSA-N 358.777 3.510 30 1 FHEF O=C(Cc1ccc(NC(=O)CCCCCCc2ccccc2)cc1)NO 1772652462 QZSKPKZSQRSFRL-UHFFFAOYSA-N 354.450 3.866 30 1 FHEF CC(=O)O[C@@H]1C[C@H](C(C)C)[C@]2(O)CC=C(C)[C@H]3CC(=O)C(C)=C3C[C@]12C 2356331342 ZIEWISAWQHWVLY-QKINTPNGSA-N 360.494 3.977 30 1 FHEF CC(=O)C1=C(C)OC[C@@H]2[C@@H]1C[C@H]1c3c(c4ccccc4n3C)C[C@H]2N1C 2356387886 KNCXWZHFOQYNMD-ZSXHRAQDSA-N 350.462 3.605 30 1 FHEF CC(=O)O[C@@H]1CC[C@](C)(CO)[C@@H]2CC=C3C[C@@H](C(C)C)C(=O)C=C3[C@@]21C 2356429932 AOAMSSVEGHJUFC-JDNQWYDXSA-N 360.494 3.835 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3OC(C)=O)[C@H]2CCC(=O)C=C12 2356589048 QHTHAQVVXDTMDE-ZJMIYBPJSA-N 374.477 3.602 30 1 FHEF CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@]3(C)C(=O)C2=CO1 2356754711 SULYDLFVUNXAMP-NRFANRHFSA-N 354.402 3.631 30 1 FHEF C/C(O)=N\c1ccc(NC(=O)[C@@H]2Cc3c(-c4ccco4)ccnc3O2)cc1 61902421 GWZZMZDQOIFKJY-SFHVURJKSA-N 363.373 3.892 30 3 FHEF COC1=CC=C/C(=C\Nc2nc3c(s2)CCc2ccc(OC)cc2-3)C1=O 100437166 NLISKVSNCXNGIC-ACCUITESSA-N 366.442 3.882 30 3 FHEF CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(OC)cc2)c1)C(=O)O 40939173 JUZATUUCGGQIOT-QCBCRBAMSA-N 371.433 3.668 30 1 FHEF N#C[C@@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H](CO)N1C(=O)C1CCC1 95896198 DWORTOHVBYVHGT-UQXFZLNNSA-N 372.468 3.836 30 1 FHEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc(C)c(C)c1 103192995 PPHWXHRZICKOOS-OGTCDWKQSA-N 354.450 3.678 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 169724660 PPYFMDFKTBZAGU-IKRAPHRESA-N 370.537 3.950 30 1 FHEF C=C1CN2[C@@H]3CC[C@@H]2[C@H]1[C@H](c1ccc(I)cc1)C3 195161193 GAMXLCNZCZEZGS-QKPAOTATSA-N 351.231 3.798 30 1 FHEF C=C[C@@]1(C)CCC2=C(C1=O)[C@@H](OC(C)=O)C[C@@H]1C(C)(C)CC[C@@H](O)[C@@]21C 238785801 GPIKUVRBCBZGET-XLVYAEMGSA-N 360.494 3.977 30 1 FHEF COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C(=NO)[C@H]2C)cc1OC 253681948 IAWXBXIBZWWNHY-JEOXALJRSA-N 357.406 3.681 30 1 FHEF COCCNc1ccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1[N+](=O)[O-] 587262304 QLJCKBMFDSYKDF-UHFFFAOYSA-N 371.784 3.721 30 1 FHEF COc1cc2c3c(c1)O[C@@H](c1cc(Br)ccc1C#N)[C@@H](C2)C3=O 587414536 WFKVXRXBCCSIPM-KSSFIOAISA-N 370.202 3.818 30 1 FHEF CCOC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)cn2cn1 587910354 WUFQDVDNUVVCSM-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(N)c(O)c(Br)c1F 587914497 BODFADCFWNYOQD-UHFFFAOYSA-N 370.605 3.938 30 1 FHEF C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)CCC(=O)O 2356333170 OHZWNMVYJJTNKU-OSEUIIPYSA-N 372.505 3.970 30 1 FHEF COc1cc(-c2ccccc2)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1 40865870 JPENSYBRTSIYGO-CQSZACIVSA-N 358.445 3.780 30 1 FHEF C=CCOC(=O)N[C@H](CC(C)C)/C(C(=O)OC)=C(\C)NCc1ccccc1 72135904 WWXQZCXKUSKIQA-UGDGIKRESA-N 374.481 3.550 30 1 FHEF CCCCCCCC(=O)O[C@@H](CNC(=O)ON=C1CCCCC1)COC 95556262 BYPGDUUSQQVZCJ-KRWDZBQOSA-N 370.490 3.951 30 1 FHEF O=C1C(O)=C(O)O[C@@H]1CCC#Cc1ccc(Cc2ccc(F)cc2)s1 100802114 LAOMWOJSAQXDAJ-MRXNPFEDSA-N 358.390 3.863 30 1 FHEF C=C1CCC[C@@H]2[C@]3(C)[C@@H](CC[C@@]12C)C[C@@](C)([C@H](O)CO)C[C@H]3OC(C)=O 238745461 LLQRAZJJBRITBB-NXWUBYMWSA-N 364.526 3.850 30 1 FHEF C[C@@H](COc1cccc(-c2ccnn2C)c1)Oc1ccc(C#N)cc1F 1857564223 SRIORFBFIYTBBO-AWEZNQCLSA-N 351.381 3.944 30 1 FHEF COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc(C)cc2)nn1 1857652301 OLRMCWPEXPEANW-VOTSOKGWSA-N 363.417 3.766 30 1 FHEF COC(=O)[C@]1(C)CC[C@@H]2[C@](C=O)(CC[C@@H]3[C@@](C)(CO)CCC[C@@]32C)C1 2356636560 MBOSMWXAJBIOGH-UYPUKZBLSA-N 350.499 3.750 30 1 FHEF N#Cc1cccc(NC(=O)O[C@@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4C2)c1 205706243 HQCHZLOSEXZWTN-YRISNDGFSA-N 367.449 3.821 30 3 FHEF CC1=C(C(=O)c2cccc(F)c2)[C@H](c2cccc(O)c2)NC(=S)N1C 58632588 CAVIEQUOAFBBOA-KRWDZBQOSA-N 356.422 3.549 30 1 FHEF N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@H]4CCCOC4)ccc3c2)cc1 584629821 PFMDGSVEQJUMFE-KRWDZBQOSA-N 373.412 3.808 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)nc2c1 587968894 HWKYEWSGOOICOY-OXDXGRPXSA-N 370.250 3.844 30 1 FHEF COc1cc(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O 653793010 QXPDWTZCCNDCCS-BHFHGZQMSA-N 370.317 3.513 30 1 FHEF CCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1O 653899357 GJXMVBYYKCTZSU-SFHVURJKSA-N 351.402 3.714 30 1 FHEF COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C#N)cc4)ccc32)cc1 1857771604 PVPGQNFRJVJZJP-UHFFFAOYSA-N 368.392 3.963 30 1 FHEF COC(=O)C=C(C)CC[C@@H]1[C@H](C=O)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C 2356491681 NLFGWQYFQZMKDW-NPGRCNIMSA-N 350.499 3.914 30 1 FHEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1COC(=O)[C@H]2CCC=C(C)C(=O)OC 2356767386 CHMJTHCMQMJKCL-HUTLKBDOSA-N 362.466 3.579 30 1 FHEF C=C1C(=O)O[C@@H]2CC(COC(=O)C[C@H](C)CC)=C([C@H](C)CCCO)C[C@H]12 2356838520 MASVCCDXOUYRBD-TWKYDXJASA-N 364.482 3.563 30 1 FHEF COC1=CC=C/C(=C2\N=C(N3C[C@H](C)C[C@@H](C)C3)c3ccccc3N2)C1=O 100476811 OKBNMKUIAONUCJ-MVPMXXAQSA-N 363.461 3.717 30 3 FHEF CCO/N=C/c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1 1549966 LNKHWGSSSPTTHB-CJLVFECKSA-N 368.481 3.841 30 1 FHEF investigational C=C(C)[C@@H](COc1cc(O)c2c(=O)c3c(O)cc(C)cc3oc2c1)OC 14815331 UBJVPPOAFJCDQI-QGZVFWFLSA-N 356.374 3.636 30 1 FHEF biogenic CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)/C=C/C(=O)O)cc1 95597086 VHUOHIXIFZFTDD-AIGDTVQASA-N 362.470 3.723 30 1 FHEF C[C@H](C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)N(O)C(N)=O 98208976 PFKKAYHOZBGYNL-RWLLOJOVSA-N 354.450 3.544 30 1 FHEF in-vitro CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C=N/CCCOC 101716391 CDTAOPUUAJAWKY-XDHOZWIPSA-N 358.467 3.596 30 1 FHEF O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(Cl)cn2)cc1 203391332 JLUNPOGVRYFTEO-KZNAEPCWSA-N 365.820 3.800 30 1 FHEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)CC[C@@H](O)[C@]2(C)[C@H]2CC[C@H]3C[C@@]12[C@@H]1O[C@]31C 238744805 DIGOIHGQCOCYOD-JFXJXKNYSA-N 362.510 3.699 30 1 FHEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@@]2(C=O)[C@@H]1CCC1=CCOC1=O 238771999 WYONPMFSPVLPSA-KRXUUXHPSA-N 374.477 3.771 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccco2)([C@H](F)C#N)N1 587719340 LBNVKYBQQHMXLP-BIZFCNDTSA-N 367.193 3.821 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(CN3CCCC3)cc2)cc1 113412164 TXXLMYLGFJRAME-LJQANCHMSA-N 360.501 3.749 30 1 FHEF COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1ccc(N(C)C)cc1 28712319 WYYPVJUCCKCHEV-RMKNXTFCSA-N 355.415 3.825 30 1 FHEF CCCCCCCC(=O)OC[C@H]1OC(=O)N[C@@H]1CN(C)c1ccccc1 43617547 FUIRLDAWKABSCX-QZTJIDSGSA-N 362.470 3.504 30 1 FHEF C=CC(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 40950981 AQMRDIZFWYYMBQ-UHFFFAOYSA-N 369.222 3.829 30 1 FHEF CC(C)(C)c1ccc(COc2ccc(-c3cc(=O)[nH]c(N)n3)cc2C#N)cc1 95583845 LSLRDWRXKBITFG-UHFFFAOYSA-N 374.444 3.767 30 1 FHEF O=C(O)c1ccccc1/C=N/n1c(S)nnc1-c1cccc2ccccc12 2382224923 SOGCVVXZSBSFAZ-CIAFOILYSA-N 374.425 3.967 30 1 FHEF COc1cc(CN2CCO[C@H](COc3cccc(C#N)c3)C2)ccc1Cl 653714994 UFRNRSJWYRSICM-SFHVURJKSA-N 372.852 3.500 30 1 FHEF Nc1cc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878469 GFQBURDFIXDTPZ-UHFFFAOYSA-N 367.663 3.939 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1N[C@@H]1CCOC1 587899973 IFXDMHPXIBXCCH-GOSISDBHSA-N 352.821 3.821 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1CN1CCOCC1 587916744 QNLFCSQIDBEPHK-UHFFFAOYSA-N 359.828 3.720 30 1 FHEF CC1(C)CNC(c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)=N1 1772633441 ZMGXZDZRPLVDKB-UHFFFAOYSA-N 374.875 3.999 30 1 FHEF CON/C(=N\c1ccc(-c2cnco2)c(OC)c1)Nc1cccc(C)c1 13818881 VJWRWIQRDNLNMD-UHFFFAOYSA-N 352.394 3.909 30 1 FHEF C=CC[C@@]1([C@H](C)Cc2ccc3c(c2)OCO3)C=C(OC)C(=O)C=C1OC 14441000 XDZAGUJLDOPVEH-SZNDQCEHSA-N 356.418 3.800 30 1 FHEF biogenic CCCSC[C@@](O)(C(=O)Nc1ccc(C#N)c(Cl)c1)C(F)(F)F 28109770 CPIFJLNOJCZTCW-CYBMUJFWSA-N 366.792 3.587 30 1 FHEF C[C@@H](CNC(=O)c1ccccc1O)/N=C/c1cc(Cl)cc(Cl)c1O 49067706 VFSGNEVXOSHPOE-YPZZKDGISA-N 367.232 3.642 30 1 FHEF CC(C)=CC[C@@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O 100017262 IEHWDPKFDXJDJL-VFNWGFHPSA-N 362.466 3.625 30 1 FHEF biogenic,in-vitro COc1ccc(/C=N/n2cnc3[nH]c(C)c(Cc4ccccc4)c3c2=N)cc1 102986596 KDOFJLUSCKZUMY-QWMNDZAJSA-N 371.444 3.634 30 1 FHEF CCOC(=O)C1=C(c2ccccc2)OC(=N)[C@H](C#N)[C@@H]1c1cccs1 169687765 PEABISUJXHYIES-UKRRQHHQSA-N 352.415 3.953 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@@H](N)c3ccc(F)cc3F)nc2c1 587149985 IPYKVRYBDUQWDG-ZDUSSCGKSA-N 363.165 3.523 30 1 FHEF N#CCOc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573847 UOQVCHUUDQATOO-KNQAVFIVSA-N 373.364 3.997 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(F)c1 587894400 IDOGPNMNWUIGQU-UHFFFAOYSA-N 352.192 3.549 30 1 FHEF COc1ccc(Cl)c2c1CCN[C@]2(C)c1cc(C#N)c(S)nc1C 963259830 VCAIFXKUIYMZDJ-GOSISDBHSA-N 359.882 3.622 30 1 FHEF C=C[C@]1(C)CCC2=C(C1=O)[C@H](OC(C)=O)C[C@@H]1C(C)(C)CC[C@H](O)[C@@]21C 2356411061 GPIKUVRBCBZGET-WZYJEVSISA-N 360.494 3.977 30 1 FHEF C=CCc1cc(OC)c(O)c([C@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c1 13383568 NZQHXYMRHKCZAP-RNODOKPDSA-N 358.434 3.984 30 1 FHEF biogenic COc1cc([C@@H](O)[C@@H]2CCCC3=CC(=O)CC[C@]32C)cc(OC)c1OC 28365046 WMYJJHVDABWXST-LDQXTDLNSA-N 360.450 3.842 30 1 FHEF Cc1ccccc1[C@@H]1CCc2c(C(=O)NCC#N)cc3c(nc(C)n3C)c2O1 49112567 LPYBWYDAXLOGCL-IBGZPJMESA-N 374.444 3.510 30 1 FHEF COc1ccc([C@@H](CC(=O)O)C2=C(C)C(=O)c3ccccc3C2=O)cc1 95595923 LSGGLAYFGMRQAW-QGZVFWFLSA-N 350.370 3.649 30 1 FHEF CCOC(=O)C(=O)CC(=O)/C=C/c1cn(CCC(C)C)c2ccccc12 101704892 JLWOPMGXULMHJF-MDZDMXLPSA-N 355.434 3.792 30 1 FHEF CC1=NC2=C(C(=O)CCC2)[C@H](c2cccnc2)/C1=C(/O)OCCOC(C)C 102340651 DNFZOIOJWGWKEN-SRIJWZPRSA-N 370.449 3.858 30 1 FHEF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)[C@H](C(C)C)[C@H](O)C1 238771401 NGYZWSYKACZQMP-NOAUHUSGSA-N 374.477 3.838 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C#N)c1O 587880110 DHEJOKGUVSOYPC-UHFFFAOYSA-N 373.239 3.590 30 1 FHEF C=C(C[C@H](O)C(C)=CCC[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@H]1CO)C(C)C 2356450874 LTMLMBIVMJERPN-HGJUEJDCSA-N 352.515 3.764 30 1 FHEF COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)n1nc(C)cc1C 72183363 VYIJXXXEVAYXLX-NMWGTECJSA-N 366.421 3.997 30 1 FHEF CC(=O)O[C@H]1C[C@@H](/C(C)=C\CC=C(C)C)[C@@H]([C@H]2C(=O)C=C[C@H]2C)[C@@H]1CO 140484349 WFGCKJINCFXINO-ANWKZCKOSA-N 360.494 3.857 30 1 FHEF N#Cc1cccc(C(=O)NCCc2nc(-c3cccc(F)c3)cs2)c1 653856996 GFRKPGMSMDPHJW-UHFFFAOYSA-N 351.406 3.793 30 1 FHEF Cc1cc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)no1 587793767 KVQSXBBGBAEMSC-ABKXIKBNSA-N 364.218 3.576 30 1 FHEF COc1nccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c12 587231733 ZYZYWSQEFGOPLR-UHFFFAOYSA-N 356.389 3.512 30 1 FHEF Cc1cc(F)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895590 HZXBQYBSMBOQHF-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF CC[C@@H](C#N)[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962930876 WOGHEKNHOLDMDV-ONTRVFCTSA-N 366.417 3.548 30 1 FHEF CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1n1nncc1-c1ccccc1 1772599029 CCTAXCDYRZFLMW-NRFANRHFSA-N 371.396 3.628 30 1 FHEF CCOC(=O)C(=O)C1=C(O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]2C1 13672608 SPOIWIUASOJGFS-LVOOAJGHSA-N 370.445 3.803 30 1 FHEF C=CCOc1ccccc1/C=C/C(=O)Nc1cc(OC)c(OC)c(OC)c1 169312383 NCUHBAKKGQGTOS-ZHACJKMWSA-N 369.417 3.929 30 1 FHEF Cc1sc2nc(SCC#N)n(-c3ccc(N(C)C)cc3)c(=O)c2c1C 28949303 DPNISRGWIRAOFK-UHFFFAOYSA-N 370.503 3.746 30 1 FHEF O/N=C1\CCc2cc(-c3cn([C@H]4CCC[C@@H]4O)nc3-c3ccncc3)ccc21 34660146 STYRMQOOVKCOCM-XNGVZFRJSA-N 374.444 3.823 30 1 FHEF CCCCN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 43133217 NHUDMABRWRURMN-HNNXBMFYSA-N 354.372 3.993 30 1 FHEF C/N=C1\S/C(=C\c2cc(C)n(Cc3ccccc3F)c2C)C(=O)N1C 73141532 CBCXZCNKPLLTKW-HDRGVUIASA-N 357.454 3.824 30 1 FHEF CCOC(=O)c1ccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)cc1 101623492 UBQRZBBTJRLWCE-UDWIEESQSA-N 359.378 3.569 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2nccn(C)c2=O)cc1 587907370 KPHPIOMCHARTAF-UHFFFAOYSA-N 366.804 3.634 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1cccs1)=C\CC[C@@]1(C)O[C@@H]21 1772593940 URTYVAMFQZSLCZ-KFMQRIMASA-N 374.458 3.661 30 1 FHEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H]2C[C@]3(CO2)[C@@H]1CC[C@@]31CCC(=O)O1 1857538788 YTBZMPSWZHVPPO-CCXLZGIPSA-N 356.462 3.583 30 1 FHEF CC(=O)OCC=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 1857623253 SUFJHQFIKDZJAJ-FHEJEKGWSA-N 372.505 3.979 30 1 FHEF CC1=C(C(=O)OCc2cccnc2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1 1857657011 RYRDFUYNRDACSB-NRFANRHFSA-N 374.440 3.793 30 1 FHEF C(=N/c1nnc2c3ccccc3[nH]c(=Nc3ccccc3)n12)\c1ccco1 1911583476 DMJGCBNDSUECQH-FYJGNVAPSA-N 354.373 3.787 30 1 FHEF CC(NC[C@H](C)NC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356736706 JZBTZADGBMEUIM-BHCGRYGZSA-N 370.537 3.592 30 1 FHEF C=CC[C@@](C(C)=O)(C(=O)OC)[C@H](NC(=O)OC(C)(C)C)c1ccccc1 8689850 UONKJCRAUUTGRR-UZLBHIALSA-N 361.438 3.577 30 1 FHEF C/C(=C\C(=O)[C@@H](C)CCC[C@]1(C)OC[C@]2(C(=O)O)CC[C@H]1O2)C(C)C 27881119 ZVDYVQXYJFCFNM-FAVHKDBUSA-N 352.471 3.756 30 1 FHEF Cc1cn2cc(C(=O)N3C[C@H]4CC[C@@H]3C4)cc2c(C#Cc2ccsc2)n1 29124968 YKGBMWVKYXKDSY-FUHWJXTLSA-N 361.470 3.729 30 1 FHEF CC[C@@H](c1ccc(Cl)c(Cl)c1)n1c(C#N)c(C(N)=O)[nH]c1=S 28356568 HYYGHDFGZDCVGK-JTQLQIEISA-N 355.250 3.822 30 1 FHEF COC(=O)C1=CC(=O)C[C@H](C)CCC[C@@H](C)C(=O)C[C@H](C(C)C)C(=O)C1 2356694733 FDULQXJIBZLYBH-IIDMSEBBSA-N 364.482 3.692 30 1 FHEF N#Cc1ccc(C(=O)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1 72176631 VVYCUNOXMFOKCR-UHFFFAOYSA-N 366.380 3.849 30 1 FHEF CSCCN/C(=N\O)c1ccnc(Oc2cccc3cnccc23)c1 72103366 YZQCKYQLNVTPIO-UHFFFAOYSA-N 354.435 3.511 30 1 FHEF CO[C@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)/C=C/c1ccccc1 40849019 OPRXKIIXCYYBHW-NYWUJYFNSA-N 363.417 3.659 30 1 FHEF O=C1/C(=N/Nc2ccc(F)c(Cl)c2)C(O)=Nc2c1cccc2[N+](=O)[O-] 96910639 AMRHOQDXTSAUIT-MOSHPQCFSA-N 362.704 3.640 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)nc1C 587903139 XHAJCNQOWYQTCV-UHFFFAOYSA-N 351.631 3.797 30 1 FHEF C[C@H](Nc1nc(C#N)nc2c1ncn2Cc1ccccc1)c1ccccc1 28965080 WORNFRHADBIESE-HNNXBMFYSA-N 354.417 3.919 30 1 FHEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]1O[C@]12C1=CC(=O)OC1 2356774902 FWXTYYFMBZQZKN-OMVXKLQVSA-N 372.505 3.621 30 1 FHEF CC1=C(CCC(=CC(=O)c2cc(O)ccc2O)C(=O)O)C(C)(C)[C@H](O)CC1 2356830038 JDJYGTTUJIPOEF-LJQANCHMSA-N 374.433 3.569 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc2cc[nH]c12 587888764 AGNMGLSWCABVLV-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CCCN(C(C)=O)C2)nc1 587907630 DTZAAOZBTYYCCD-GOSISDBHSA-N 368.864 3.869 30 1 FHEF C=CCc1cc(OC)c(O[C@@H](C)[C@@H](O)c2ccc3c(c2)OCO3)c(OC)c1 13311368 RRMZKOOCNBRGQT-RNODOKPDSA-N 372.417 3.662 30 1 FHEF endogenous,in-man CC[C@H](NS(=O)(=O)c1ccc(C)cc1)/C(O)=N/[C@@H]1CCC[C@H](C)[C@@H]1C 4730826 LUSKQLSWTWCLES-UOVPBQLFSA-N 366.527 3.833 30 1 FHEF C=CCN1CCN([C@H](c2ccccc2)c2ccc(C(=O)OCC)cc2)CC1 28760491 UCPQKCMISWHLII-JOCHJYFZSA-N 364.489 3.756 30 1 FHEF COc1ccc(C(=O)/C=C/c2ccc(NC(C)=O)cc2)c(OC)c1OC 29566177 FTACUABXMFKOOT-YRNVUSSQSA-N 355.390 3.567 30 1 FHEF C=C[C@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@]2(C)CC[C@H](O)[C@]1(C)COC(C)=O 39008841 VOMKERLMONTVKI-PVIWCNJMSA-N 360.494 3.979 30 1 FHEF biogenic C=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12 140245426 ZUQJUGRXEIEPKA-ADBCEHSOSA-N 374.477 3.647 30 1 FHEF CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccccn4)[C@@H]3CC[C@@]2(C)C=CC1=O 473117622 ZUGXHIFUWQOBDA-OACKDKIBSA-N 355.459 3.587 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C(F)(F)F)N1 587703407 GTEVRLJDTOLOAE-JMCQJSRRSA-N 351.141 3.794 30 1 FHEF CCc1cnc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881689 XDRGSNGGPFXQGK-UHFFFAOYSA-N 361.272 3.970 30 1 FHEF N#Cc1ccc([C@](O)(c2cscn2)C(F)(F)F)cc1C(F)(F)F 653885969 OHNKJJRAPKLCTE-NSHDSACASA-N 352.259 3.832 30 1 FHEF C[C@]12CCC(F)=C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 1857753016 ILMXOIIWAMIHIX-GPXNVTIDSA-N 369.484 3.771 30 1 FHEF C=C1CC[C@H]2CCC3=C(C(=O)[C@@H](C(C)=C[C@@H](OC(C)=O)C1)[C@H]3O)C2(C)C 2356481116 DRTGEVIELDJQLH-DUPRYPCISA-N 358.478 3.897 30 1 FHEF CC(=CCO)CC[C@@H]1O[C@@]1(CO)CCC=C(C)C(=O)C=C(C)C(C)C 2356739121 CDPZDLBKOHQMJN-LEWJYISDSA-N 350.499 3.733 30 1 FHEF CCCCCN/C(N)=N/N=C/c1c[nH]c2ccc(OCC=C(C)C)cc12 13741856 BSTFUTCMSPDNRH-ZVHZXABRSA-N 355.486 3.941 30 1 FHEF CC(C)CNC[C@H](O)COc1ccc(/C=C/C(=O)c2ccccc2)cc1 28891123 WPUCDUDJPHJWSI-YPNIWSFNSA-N 353.462 3.568 30 1 FHEF COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1O 64549806 SWVMXJODNWIVOK-OEAKJJBVSA-N 371.396 3.660 30 1 FHEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OS(=O)(=O)O 85589868 WAQBISPOEAOCOG-ZOFHRBRSSA-N 368.495 3.706 30 1 FHEF endogenous,in-man COc1cccc(/C=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1 98083294 IORKIBPLYNCOOO-YBFXNURJSA-N 357.387 3.551 30 1 FHEF CCCc1nn(-c2ccc(F)cc2)c(O)c1/C=N/CCCN(CC)CC 103530444 DFIIJUQICZXYJD-PXLXIMEGSA-N 360.477 3.820 30 1 FHEF CC(C)=C(C)CC(=O)[C@@H](C)CCC[C@]1(C)O[C@@H]1CC/C(=C\CO)CO 238755754 XOQOYSLEFSUUEO-BVFNAKECSA-N 352.515 3.957 30 1 FHEF C/C(CCc1ccc(OCCCc2ccccc2)cc1)=N\NC(N)=S 299869315 UJJKRKPNUPEOHD-CJLVFECKSA-N 355.507 3.840 30 1 FHEF Cn1cccc1[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574466 BBQRLIDCDHJBJV-NQIIRXRSSA-N 360.369 3.501 30 1 FHEF C=C(C)CNC(=S)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661331 OATKEYFHEQFOAU-UHFFFAOYSA-N 353.422 3.501 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn(Cc2nccn2C(F)F)c1 587915833 WZRKCYSMBHAZCL-UHFFFAOYSA-N 362.767 3.585 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1 587920776 MOYVVMBXROKUDL-FUHWJXTLSA-N 373.861 3.537 30 1 FHEF N#CC[C@]1(c2ccccc2C(F)(F)F)NCCc2c(C(=O)O)cccc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c1ccc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1F 587144025 HHGIWEFEJYOVAK-UHFFFAOYSA-N 361.130 3.911 30 1 FHEF C#CCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882430 ZMNBGFNIVJLNJB-UHFFFAOYSA-N 372.251 3.716 30 1 FHEF COCCCN1CCc2ccc(OC)cc2[C@@]1(CC#N)c1ccccc1F 961326856 SGHLIMDYIJGSTK-JOCHJYFZSA-N 368.452 3.886 30 1 FHEF O=C(O)[C@@H]1CCCN(CCCON=C(c2ccccc2)c2ccccc2)C1 27103862 NFWMZLIHILHTNT-HXUWFJFHSA-N 366.461 3.642 30 1 FHEF COc1ccc([C@H]2CC(=O)C=C(c3ccc4c(c3)OCO4)C2)cc1OC 36388276 TUQUIAMCTKRLLB-OAHLLOKOSA-N 352.386 3.963 30 3 FHEF CO[C@@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)/C=C/c1ccccc1 40849017 OPRXKIIXCYYBHW-IJKWYWEESA-N 363.417 3.659 30 1 FHEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc(C=O)ccc3O)c2O)O1 95591802 OITRNYULUGVVFV-QPJJXVBHSA-N 350.370 3.991 30 1 FHEF COc1c(F)ccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1N 587133981 HARQBDRNJOIMND-UHFFFAOYSA-N 361.174 3.594 30 1 FHEF COc1cc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2cn1 587231242 UPYQXGBOPZCEDH-UHFFFAOYSA-N 356.389 3.512 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1OC)N(C)C(=O)CC2 587907133 FJXZKNRVBOGCEW-UHFFFAOYSA-N 355.821 3.666 30 1 FHEF C[C@H](C#N)[C@]1(c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587773818 JXRYHZLEOMDTRL-SEDUGSJDSA-N 374.257 3.921 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nn(CCCN)c1C 587914776 NWHFILRJSYBVPZ-UHFFFAOYSA-N 371.790 3.621 30 1 FHEF CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccccc2)C(C)C)nn1 14971065 YXMOQWJIHWOMKL-PXNSSMCTSA-N 353.470 3.834 30 1 FHEF CC1(C)CN(NC(=O)Nc2ccc(C#N)cc2)c2cc(Cl)ccc2O1 1857546773 AMAUFXJKEBCZIT-UHFFFAOYSA-N 356.813 3.926 30 1 FHEF C#CCN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(F)c1 1857760672 CXVKTQZYCHOJIJ-UHFFFAOYSA-N 365.404 3.836 30 1 FHEF C/C(COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12)=N/O 13584041 GAZIMCBIPFGRBD-BNUVKRRQSA-N 359.466 3.838 30 1 FHEF COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 28712314 IGIIVWZYHCESMM-QPJJXVBHSA-N 357.343 3.667 30 1 FHEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Br)cc2)C[C@H]1C 33894184 VRSKOJKTDWTSJV-BMIGLBTASA-N 352.228 3.533 30 1 FHEF COCCN(/C(=N\O)c1ccc(Oc2ccc(C)cc2C)nc1)C(C)C 72101739 MOGULFZDWZPOPK-XDOYNYLZSA-N 357.454 3.983 30 1 FHEF CSc1ccc(Oc2ccc(/C(=N/O)NC[C@H]3CCCO3)cn2)cc1 72181051 KCUIVBPEYDTAIM-OAHLLOKOSA-N 359.451 3.500 30 1 FHEF Cc1cc2c(c(=O)n1C1CC1)[C@@H](c1cccc(Cl)c1)[C@@H](C#N)C(=N)O2 169691482 QTOIXMJNSCPEIA-ZBFHGGJFSA-N 353.809 3.786 30 1 FHEF CC(=O)O[C@H]1CC[C@@](C)(CO)[C@@H]2CC=C3C[C@@H](C(C)C)C(=O)C=C3[C@@]12C 203527988 AOAMSSVEGHJUFC-ADNIJMRFSA-N 360.494 3.835 30 1 FHEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC=C3[C@@](C)(CC[C@@]3(O)C(C)C)C[C@@]12O 238747057 OSLRAIGSKXDEKP-RTOMLYRKSA-N 362.510 3.913 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(N3CCCC3)cc1)O2 587396641 VBPFCTBNSKVYBQ-JOCHJYFZSA-N 361.445 3.952 30 1 FHEF CCCc1c(O)ccc2c1O[C@](C)(c1cc(C#N)c(O)nc1C)CC2=O 587483719 DJFNCTCPVDBUCV-FQEVSTJZSA-N 352.390 3.506 30 1 FHEF COc1cc(-c2cc(/C=C/C(=O)c3ccccc3)[nH]n2)cc(OC)c1OC 1857630922 FVBHGISZSWPBAG-MDZDMXLPSA-N 364.401 3.999 30 1 FHEF C=C(C)n1c(=O)n(C(=O)c2ccccc2Cl)c2ccc([N+](=O)[O-])cc21 1857753630 FWXMQKJJCMJRCX-UHFFFAOYSA-N 357.753 3.544 30 1 FHEF CCCc1cc(-c2ccc(F)cc2)n(Cc2ccc(C(=O)NO)cc2)n1 1857756406 VUUBTCJBUQTICZ-UHFFFAOYSA-N 353.397 3.809 30 1 FHEF C[C@@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 2356695405 GKYNTHGILUMXQI-RJZLZJLFSA-N 356.462 3.810 30 1 FHEF O=C(/C=C/c1ccccc1)c1ccc2c(c1)oc(=O)n2CN1CCCCC1 28963851 NQKLQOKSOHDASB-FMIVXFBMSA-N 362.429 3.934 30 1 FHEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@]34CO[C@@H](C4)[C@@]12F 118922735 SAKSIVSPCSOXMD-TXBWYJBJSA-N 374.452 3.675 30 1 FHEF COc1ccc([C@H]2CC(=O)C=C(c3ccc(C(=O)O)cc3)C2)cc1OC 36388287 YUONOGSQUREWKO-QGZVFWFLSA-N 352.386 3.932 30 3 FHEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(COC(C)=O)[C@H]2[C@@H](O)C[C@@H]1C3 38260919 STKATYQLPUCIPH-UXTOGGPVSA-N 360.494 3.668 30 1 FHEF biogenic,in-vitro N#Cc1ccc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2c1 587043610 TYMCHLQEARPAPH-HNNXBMFYSA-N 354.822 3.743 30 1 FHEF COC(=O)c1cc(O)nc2ccc(C#Cc3cc(Cl)ccc3OC)cc12 587908756 IDBYYKIPHARDKC-UHFFFAOYSA-N 367.788 3.789 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(C(=O)O)c(Br)c1 587903438 RABWASKQJSAOBO-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF Cc1n[nH]c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587888279 FAGWBBHGMZQFQB-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF C[C@@H]1CC[C@H](C(C)(C)S)[C@]2(C1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962902829 SXFGAGIRANWACG-BGQJUOQUSA-N 351.487 3.765 30 1 FHEF COc1cc(N/C(=N/Cc2cccc(C)c2)NC#N)ccc1-c1cnco1 13818897 CNXPTQRQVLTOQX-UHFFFAOYSA-N 361.405 3.697 30 1 FHEF C#CCOc1ccc(-c2noc(-c3ccc(Cl)cc3[N+](=O)[O-])n2)cc1 169337444 UKEUGUWYVBJOKT-UHFFFAOYSA-N 355.737 3.977 30 1 FHEF CC1=CCC[C@H](C)[C@@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O 1857627087 SQFBFKKGAWCQAU-GXSJLCMTSA-N 352.814 3.784 30 1 FHEF C=CC(C)(C)c1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 15120983 JSSMZDOORNIHOT-HNNXBMFYSA-N 370.401 3.982 30 1 FHEF biogenic,in-vitro Cc1ccc(C(=O)NC[C@@H](C)/N=C/c2c(O)ccc3ccccc23)c(O)c1 49116268 VKLHCNGBBILUBV-LJGKHRNASA-N 362.429 3.797 30 1 FHEF C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1[C@@H](OC(C)=O)C3 95911611 KTQHZIFIXGXWCM-AQBOUSHGSA-N 360.494 3.667 30 1 FHEF biogenic,in-vitro C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1c(O)cc(C)oc1=O 103222428 IREWLGVLCKKAJK-UDWIEESQSA-N 355.419 3.922 30 1 FHEF CCn1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C#N 587754764 MMXBYSBZRVLSAR-BTDLBPIBSA-N 362.246 3.905 30 1 FHEF Cc1cn2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2n1 587891301 XLHWOGKVTVNCAA-UHFFFAOYSA-N 372.255 3.660 30 1 FHEF CCCCCCC[C@H]1O[C@@H]1[C@H](OC(=O)CC(C)C)C(=O)NCCCC 1772647249 SOZJSGMWQIAEGQ-NEWSRXKRSA-N 355.519 3.989 30 1 FHEF C=C1[C@H](O)[C@H](OC(C)=O)C[C@@]2(C)[C@@H]1CCC(=C)[C@H]2CC(=O)c1ccoc1 2356664935 OFNYKPBYAASVJA-LPOYBJAFSA-N 358.434 3.694 30 1 FHEF CCCC[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 29128445 BBXMTNLJEHRMMT-OALUTQOASA-N 371.502 3.954 30 1 FHEF C=C(C)[C@H](O)CCC(C)=CCC=C(CC(=O)c1cc(O)ccc1O)C(=O)O 2356808898 ALCIXJMOMQJJQK-GOSISDBHSA-N 374.433 3.735 30 1 FHEF CC1(C)c2cc(N3CCOCC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 71333174 BQCOOKAOMXIBEQ-UHFFFAOYSA-N 371.440 3.746 30 1 FHEF Cc1ccccc1[C@]1(C=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815393 MDQZIVDCCKWICJ-SGTLLEGYSA-N 362.242 3.873 30 1 FHEF CC(C)(C)c1cccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c12 587262303 QLHKKRUUPFBMND-UHFFFAOYSA-N 365.389 3.917 30 1 FHEF C=CCN(CC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 13747381 BLMLNPURHBAVAY-UHFFFAOYSA-N 367.515 3.808 30 1 FHEF C=CCn1c(C)nc2cc(Nc3nc(NCCO)nc4ccccc34)ccc21 103260278 JOUCWXPNKVUXSQ-UHFFFAOYSA-N 374.448 3.622 30 1 FHEF O=[N+]([O-])c1ccc(-c2csc(N/N=C\c3ccc4c(c3)OCO4)n2)cc1 95574811 QQWUNPKRKLWDFG-LSCVHKIXSA-N 368.374 3.893 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(-c2ccc(F)cc2)n[nH]c1C(=O)O 587916362 IKIQNWYMFIBWBC-UHFFFAOYSA-N 370.767 3.976 30 1 FHEF CCn1cc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)cn1 587623397 SDVCQBJTFBXYOP-UHFFFAOYSA-N 355.199 3.562 30 1 FHEF COc1ccc(N2C[C@@H](C(=O)c3coc4cc(C#N)ccc34)CC2=O)cc1 587279076 ZDIRJGDLTKZCOO-AWEZNQCLSA-N 360.369 3.549 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccco2)([C@@H](F)C#N)N1 587723084 VKAYBJWZKLNELF-ABYOOWDOSA-N 367.193 3.821 30 1 FHEF C=C1C(=O)Oc2c(OC)cccc2[C@H]1[C@@H]1CCc2cc(OC)ccc2C1=O 1772601649 OQGDQXUDWNPKDE-QFBILLFUSA-N 364.397 3.708 30 1 FHEF CC(C)N(/C=N/c1ncc2cc3cnccc3c([N+](=O)[O-])c2n1)C(C)C 1857560060 VYKVNGHQGYSPBP-UFFVCSGVSA-N 352.398 3.865 30 1 FHEF C=C(C)[C@@H]1Oc2c(cc(C(C)=O)c(OC)c2OC)[C@@H]1OC(=O)C(C)=CC 2356390333 YESBGCSSGBXNIK-RDJZCZTQSA-N 360.406 3.794 30 1 FHEF COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(C)c3)cc1)C2=O 58592654 FEZQLKNBSMXGCG-XKZIYDEJSA-N 358.417 3.956 30 1 FHEF O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N/OCc3ccccc3)[C@H]2C1 26168424 NDDTYLQCRZHAGV-YYFHPXKOSA-N 357.450 3.777 30 1 FHEF Cc1cc(-c2csc(/N=C3\NCCCN3Cc3ccccc3)n2)c[nH]1 27633337 FATZXKZHZANNHK-UHFFFAOYSA-N 351.479 3.930 30 1 FHEF CCCCCCCC/C=C1\C[C@H]([C@H](CO)OC(=O)CC(C)C)OC1=O 38156371 JRWOBMZCPLANAH-XPADKHOZSA-N 354.487 3.929 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 139484824 JMOVVUIUYILSOJ-BVNFWDBPSA-N 370.537 3.546 30 1 FHEF C=CCC1=C[C@@]2(C/C=C(/C)COC(=O)c3ccccc3)OCOC2=CC1=O 198353502 RMDWHLAPTSQDKO-NXXUMWEISA-N 366.413 3.892 30 1 FHEF C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)C[C@@H](OC(=O)/C=C(\C)CC)[C@@H]12 238780145 YJSQLUZICYKYBA-WMKBIWPDSA-N 360.450 3.640 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C(OC)=C1O[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C 238768174 GAIYJSQKRRARSH-VXOKYEDTSA-N 370.401 3.656 30 1 FHEF CC1(C)CCC[C@@]2(C)C1=C(O)C(=O)c1c2c(O)c2oc(CO)cc2c1O 64573647 XFWXVVIPMSCASB-HXUWFJFHSA-N 358.390 3.813 30 1 FHEF biogenic Cc1ccccc1-c1nc2ccccc2c(=O)n1OC(=O)c1cccc(F)c1 299850101 AHESPJVYRMKWEU-UHFFFAOYSA-N 374.371 3.780 30 1 FHEF CCOC(=O)C(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1F 587916470 MPSWMAYLCWYZIA-UHFFFAOYSA-N 360.768 3.633 30 1 FHEF C#CCCCO[C@@H]1CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587811161 NFEROINVKLDBMH-PNPHSEOMSA-N 366.274 3.910 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NC(=O)C(C)(C)N2C 587908653 FFZSAQMUDVYLHP-UHFFFAOYSA-N 354.837 3.915 30 1 FHEF C#CCn1cccc1[C@@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962623538 CZJLDEOFPKHFIW-DHLKQENFSA-N 367.496 3.958 30 1 FHEF CC1=CC(=O)[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2[C@H](OC(=O)c2ccc(O)cc2)C1 13484629 WKEKWZCNKDYAGM-IVOMFYJKSA-N 372.461 3.640 30 1 FHEF biogenic C#Cc1cccc(Nc2ncnc3c2NCc2cc(OC)c(OC)cc2O3)c1 38149530 IGRBIMXHNRBCQN-UHFFFAOYSA-N 374.400 3.937 30 1 FHEF CC(C)CCc1c(OCCCCCC(=O)NO)ccc2c1OC(=O)CC2 72180844 XYTFZUBBBMDWEN-UHFFFAOYSA-N 363.454 3.571 30 1 FHEF Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])c2cc3c(cc2n1)OCO3 84688670 KATCZFRHKWBRLN-DJKKODMXSA-N 350.334 3.626 30 1 FHEF C#CCCCOc1ccc2cc(C(=O)c3ccc(OC)cc3)c(=O)oc2c1 103270377 PRTRRTCXJMFTIT-UHFFFAOYSA-N 362.381 3.825 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(Oc3ccccc3)n2)cc1 113414092 CSAXVTDTRIMNBY-KRWDZBQOSA-N 371.440 3.736 30 1 FHEF COc1ccc(-c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1F 200840656 RZVAOGWQUCLWKG-UHFFFAOYSA-N 352.321 3.567 30 1 FHEF CC1(C)CC(=O)C2=C(C1)Oc1c(O)cccc1[C@@H]2n1nnc2ccccc21 299831222 IZNWWMAMRNHAGR-IBGZPJMESA-N 361.401 3.762 30 1 FHEF N#Cc1c(-c2ccc(F)cc2)[n+](=O)c2cc(Cl)c(Cl)cc2n1O 514290503 CJNWIKGZCJPQJD-UHFFFAOYSA-N 351.144 3.778 30 1 FHEF N#Cc1cccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c12 587019204 KFUHLUJTUZGOIO-UHFFFAOYSA-N 365.443 3.796 30 1 FHEF Cc1cc(C#Cc2nc3ccc(Br)cc3[nH]2)ccc1[N+](=O)[O-] 587261807 IJUVWCSODVCKMH-UHFFFAOYSA-N 356.179 3.942 30 1 FHEF CC(C)(C)C[C@@]1(c2ccccc2C#N)N[C@H](C(=O)O)Cc2cc(F)ccc21 962900502 RDYDTNZVPXZRLB-UGKGYDQZSA-N 366.436 3.976 30 1 FHEF O=C1C=C[C@@]2(c3cccnc31)c1ccsc1CCN2Cc1cccnc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in-vitro C#Cc1ccc(NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(C(C)C)cc2)cc1 61930132 HENLTJVZMUQRBU-DEOSSOPVSA-N 374.484 3.964 30 3 FHEF CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1ccccc1C 43439813 JKDKDFRGJXCMNQ-MRXNPFEDSA-N 357.387 3.622 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cccc(C#N)c2=O)cc1 587907284 IXGHQDYXNDVFAN-UHFFFAOYSA-N 360.800 3.771 30 1 FHEF CCOC(=O)Cc1ccc2nc(CSc3ccccc3C#N)[nH]c2c1 586964681 JJIWNRUWOGQDFC-UHFFFAOYSA-N 351.431 3.832 30 1 FHEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(Cl)cc(Cl)c3[nH]2)C1=O 587040087 ZNUHULGJSLIHFX-JTQLQIEISA-N 356.234 3.662 30 1 FHEF CC[C@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1=O 13559368 KHYMGNFKHYJBHT-FQEVSTJZSA-N 356.443 3.726 30 1 FHEF O=C1Nc2ccc(F)cc2N(CC2CC2)[C@]1(C#CC1CC1)C(F)(F)F 14943925 AARKCCTUFHJGQG-KRWDZBQOSA-N 352.331 3.709 30 1 FHEF N=C(N)c1cccc(/C=C2/CCCC/C(=C/c3cccc(C(=N)N)c3)C2=O)c1 100808494 PHAIUFIPJBFOPT-WHYMJUELSA-N 372.472 3.865 30 1 FHEF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 586915297 CHBSXCVISRRPED-BUXKBTBVSA-N 366.808 3.699 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cn(-c2ccc(F)cc2)nc1C(=O)O 587916724 PGYNDVOFUHVWHF-UHFFFAOYSA-N 370.767 3.771 30 1 FHEF COc1cc2c(cc1OC)[C@]1(C=COc3cc(C#N)ccc31)N(C)[C@H](C)C2 962620282 FQUDVKHPXWRXLK-JLCFBVMHSA-N 362.429 3.602 30 1 FHEF COC(=O)/C=C1\CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 263591430 MVLYYRYIEZOWIZ-YOSHLFPMSA-N 356.462 3.797 30 3 FHEF OC1(c2ccc(Cl)cc2)CCN(CC#C[C@]2(c3ccccc3)CO2)CC1 6582277 HTPBKUNOJQBIMZ-JOCHJYFZSA-N 367.876 3.553 30 1 FHEF CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(Cl)cc1Cl 103193755 KWLSWAJOTGEKGT-LTGZKZEYSA-N 367.232 3.669 30 1 FHEF COC1=CC=C/C(=C2\N=C(N3C[C@@H](C)C[C@@H](C)C3)c3ccccc3N2)C1=O 100476802 OKBNMKUIAONUCJ-PFOIOJFUSA-N 363.461 3.717 30 3 FHEF CCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 66252740 QWDFHFCHEZJWJE-OAHLLOKOSA-N 372.417 3.687 30 1 FHEF C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)CCC[C@]56CO[C@H](C[C@H]1[C@@H]2OC(C)(C)O4)[C@H]36 504156342 IRLSPLDEXYXVFI-QNTCRERBSA-N 372.505 3.883 30 1 FHEF biogenic CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C(Cl)=C1OC(C)C 587459033 CFLCMAMOLGIHGN-GOSISDBHSA-N 350.798 3.507 30 1 FHEF CCOC(=O)c1cn2cc(C#Cc3cc(Cl)ccc3OC)cc(C)c2n1 587913118 XGEHGVPQJQFLBA-UHFFFAOYSA-N 368.820 3.881 30 1 FHEF O=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cccnn1 13759485 DIPABBKYVMJJAH-XQNSMLJCSA-N 367.327 3.519 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCC(F)F)cc2)cc1 169706307 LAFOEOCQDAAUFY-HNNXBMFYSA-N 357.400 3.797 30 1 FHEF CCCCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21 1857572269 WLZYXCPRKPHHOM-UHFFFAOYSA-N 355.829 3.804 30 1 FHEF CC1=C[C@@H](O)C(C)(C)CCC[C@@]2(C)O[C@@H]2C[C@@H]1OC(=O)c1ccc(O)cc1 1857742891 CQJZWOPZKMRYLL-JZJXAQOMSA-N 374.477 3.983 30 1 FHEF C[C@H]1CC=CCCC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 2356414058 FJVQHTGEXYKKBS-NSHDSACASA-N 350.798 3.704 30 1 FHEF COc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)cc(OC)c1O 3961675 PUBYCPGKHFMHLL-VXLYETTFSA-N 355.419 3.979 30 1 FHEF CC(C)c1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCC#N)cc1 4049607 CEVGSUHOVUBLEC-PZJWPPBQSA-N 361.445 3.932 30 1 FHEF C=C[C@H](C#CC#C[C@@H](CCCCCCCCOC(C)=O)C(C)=O)OC(C)=O 2356708299 KQRDAEXCQKNKCV-FGZHOGPDSA-N 374.477 3.610 30 1 FHEF Cc1cccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)c1O 95572467 MFORKUOFQIZSEM-LFXKSGLVSA-N 365.410 3.921 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(Oc2nccn(C)c2=O)c1 587905305 PMQNTRIXDCMJQD-UHFFFAOYSA-N 366.804 3.634 30 1 FHEF COc1cc2c3c(c1)O[C@@](c1ccc(Cl)cc1)([C@H](F)C#N)[C@@H](C2)C3=O 587420976 IXUWEFYZVCQFCD-ZSZQSSIHSA-N 357.768 3.853 30 1 FHEF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1 586915799 IDBYHICAOVNTDV-IIBYNOLFSA-N 356.385 3.523 30 1 FHEF Cc1cncc(-c2cc(Nc3nn(C)cc3Cl)nc3[nH]cc(C#N)c23)c1 1772602819 DPSHDPNZBSWBMI-UHFFFAOYSA-N 363.812 3.936 30 1 FHEF COc1ccc2c(c1)-c1n[nH]c(/C=C/C(=O)c3ccc4c(c3)OCO4)c1C2 1857564813 SMEOIIJJPACISK-AATRIKPKSA-N 360.369 3.614 30 1 FHEF O=C1Nc2ccc(F)c(F)c2[C@@](C#Cc2ccccc2)(C(F)(F)F)N1 6578453 AXPZCYNWMKYLLF-INIZCTEOSA-N 352.262 3.909 30 1 FHEF C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1ccc([N+](=O)[O-])cc1 103274957 LGGPLLAADDMXIZ-VXGBXAGGSA-N 366.417 3.788 30 1 FHEF COC(=O)CSC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(C)cc2)[C@@H]1C#N 36023221 JGHOIHFMOXOEGT-KSSFIOAISA-N 368.458 3.544 30 1 FHEF COc1cc([C@@H](CC=C(C)C)OC)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299831203 NSOQIJXCYSIXRU-IOFMRPFASA-N 360.410 3.674 30 1 FHEF C=CCc1cc2c(O)nc(O)nc2nc1-c1ccc(Br)cc1 587367100 SFIQDHKZQCAYIA-UHFFFAOYSA-N 358.195 3.594 30 1 FHEF CC(=O)[C@H](CCC#N)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587733529 OGJKTRDIKKIJHZ-PGQWDYDZSA-N 367.262 3.847 30 1 FHEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)n1 587895873 KVSLKSPZZYUWAC-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF C#CCn1cccc1[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12 962623547 CZJLDEOFPKHFIW-RDGATRHJSA-N 367.496 3.958 30 1 FHEF CC#Cc1cncc(-c2ccc3c(c2)[C@]2(CO3)NC(=N)C[C@@H]2C(F)(F)F)c1 1772607525 QXBFTWSGJHVMLE-HKUYNNGSSA-N 371.362 3.857 30 1 FHEF O=C1N[C@H](c2cncc(C#C[C@H]3C[C@H](F)C3)c2)[C@@H](c2cccc(F)c2)O1 1772629649 GJORSIHVHUUNFX-HAFFEQERSA-N 354.356 3.843 30 1 FHEF COc1ccc(C(=O)ON=C2c3ccccc3C(=O)c3ccccc32)cc1O 58603755 JQRLLMJBJPRSMQ-UHFFFAOYSA-N 373.364 3.555 30 1 FHEF COc1ccc(CON=C2c3ccccc3C(=O)c3ccccc32)cc1O 58638457 BVBXLSFOVKUBES-UHFFFAOYSA-N 359.381 3.914 30 1 FHEF CC=C(C)C(=O)O[C@@H]1CCC2=CC(=O)C([C@H](C)C(=O)OCC)=C[C@]2(C)[C@@H]1C 2356439763 CAVSDSCMWYRGTA-FGXHJERBSA-N 374.477 3.935 30 1 FHEF CC1=CC(=O)C[C@]2(CO)CC[C@H](O)[C@@H](OCCCCCC(C)C)[C@]12C 2356804968 VBZJHEHGOKTDIZ-WOZUAGRISA-N 352.515 3.647 30 1 FHEF C/C=C\C1=CC2=C[C@H]3[C@@H](C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 238753655 GFSMXLMQRWMHON-DHRKOJTBSA-N 356.418 3.567 30 1 FHEF COc1ccc([C@@H]2c3cc(OC)c(OC)cc3/C(=N\O)[C@@H]2C)cc1OC 101914538 IAWXBXIBZWWNHY-TXTWVGQMSA-N 357.406 3.681 30 1 FHEF C=C[C@]1(C)CC[C@H]([C@]23O[C@@H]2C[C@H](C(C)(C)O)O[C@H]3OC)C[C@@H]1C(=C)C 2356854202 RMRUMCRZAFKNNQ-PZVKIFLGSA-N 350.499 3.841 30 1 FHEF C=CCc1cc(OC)c(O[C@H](C)C(=O)c2ccc3c(c2)OCO3)c(OC)c1 40394639 LQRBTWQJHFMZFE-CYBMUJFWSA-N 370.401 3.811 30 1 FHEF CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)CN 43307912 QCXAYYFDVOJFBE-LJQANCHMSA-N 367.578 3.753 30 1 FHEF O=C1CCCC2=C1[C@H](c1ccc(F)cc1Cl)N=C(c1ccccn1)N2 45394218 CSOLODHFEJQXOG-SFHVURJKSA-N 355.800 3.972 30 1 FHEF C=C1C[C@H](OC(C)=O)/C=C(\C)CC[C@@H]2/C(=C\[C@H](O)C=C(C)C)C(=O)OC[C@@H]12 238746222 ZGAHUHRHYLVQEU-ORCCHTDOSA-N 374.477 3.647 30 1 FHEF COC(=O)c1cc(Br)c(C#Cc2cc(Cl)ccc2OC)[nH]1 587912044 DQLULZPODGJSHB-UHFFFAOYSA-N 368.614 3.626 30 1 FHEF COc1cc(/C=C/C(=O)c2ccc(OC(C)=O)cc2)cc(OC)c1OC 28459589 DMNHUWLEWXINHQ-BJMVGYQFSA-N 356.374 3.534 30 1 FHEF C/C(=N\OC(C)C)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977021 IROVAQJLMIJHCW-CAOOACKPSA-N 358.769 3.751 30 1 FHEF N#C[C@]1(CCCNCCc2ccc(O)cc2)CCCc2c(O)cccc21 45202400 CDZACSMABSXOID-JOCHJYFZSA-N 350.462 3.808 30 1 FHEF O=C(O[C@@H]1OC(O)=C(Cl)/C1=N/c1ccccc1)c1ccc([N+](=O)[O-])cc1 104009341 NWRFWAJBKLHIDJ-SQFNAUOLSA-N 374.736 3.847 30 1 FHEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(F)c(OC)c2)ccc1O 166889633 NUBPHIYWJPLSLY-FCXRPNKRSA-N 370.376 3.803 30 1 FHEF CCOc1n[nH]c(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1Br 586979539 PBPVPWHDXCIBSN-UHFFFAOYSA-N 366.606 3.639 30 1 FHEF C=CCn1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587764470 QCEZZSZWLLPLLW-DYZYQPBXSA-N 364.262 3.903 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1N 587900418 PBVGNRGAUSCPGW-UHFFFAOYSA-N 350.201 3.771 30 1 FHEF N#Cc1ccc(-c2csc(CCN3C(=O)c4ccccc4C3=O)n2)cc1 587921680 QRXCAEZUBKNVAN-UHFFFAOYSA-N 359.410 3.520 30 1 FHEF N#Cc1ccc(Nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccn2)cc1 1772609262 AKOGHXMHUXXMOL-UHFFFAOYSA-N 368.393 3.637 30 1 FHEF CC(=O)C1=CC[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccccc2)C1 1857605766 PKPWUOSQYONOAX-FQEVSTJZSA-N 355.459 3.646 30 1 FHEF COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C[C@H]([C@]2(C)C1=O)[C@]34C 2356616180 SGCNQPWDNYMLNN-CJDNMRLNSA-N 374.477 3.640 30 1 FHEF C[C@@H](CCC[C@@H](C)C(=O)O)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O 2356790765 FYUWZRMRONFOPG-LEZVPBBQSA-N 362.466 3.617 30 1 FHEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C(=O)O)[C@H]1CC(=O)c1ccoc1 15193807 IJCSVMIPHDKTFH-QHERXFFYSA-N 360.406 3.781 30 1 FHEF Cc1ccc(/N=C(/N)NC(=N)NCc2ccc(Cl)c(Cl)c2)cc1C 29410003 JQLUSIQHZVNAEV-UHFFFAOYSA-N 364.280 3.871 30 1 FHEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)C2=CO1 33982693 ZFOBGKZKFOAYTR-ZZSXOZOGSA-N 350.842 3.521 30 1 FHEF CC[C@H]1S/C(=N/N=C/CSc2ccc(Br)cc2)NC1=O 64403845 HXADYWMTXOVLGI-LBMJDHPKSA-N 372.313 3.525 30 1 FHEF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(C#N)c(C#N)cc2[nH]1)C(C)(C)C 587204854 MOAMACGUERFEIN-MRXNPFEDSA-N 367.453 3.788 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C(=O)O)N2CCCC2)cc1 587905853 KRHOBROVKXBUKA-FQEVSTJZSA-N 369.848 3.970 30 1 FHEF COc1cc2c(cc1OC)[C@](CC#N)(c1cccc(C#N)c1)N(C)[C@H](C)C2 962618720 DJOUQMNYIHKVNA-QRQCRPRQSA-N 361.445 3.609 30 1 FHEF CC(=O)C1=C(O)[C@@H]2Cc3c([nH]c4cccc(CC=C(C)C)c34)[C@H](C)N2C1=O 2356326715 YNXOAFCRRKBQSY-SJCJKPOMSA-N 364.445 3.906 30 1 FHEF CC(C)c1ccc([C@H](C)SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1 1903251 VWTTZNYOLWVZMX-WWGRRREGSA-N 369.552 3.740 30 1 FHEF CC1CC(C(=O)N2CCc3nc(C#Cc4cccc(F)c4)sc3C2)C1 96272972 YUFBMWFDLBLHFG-UHFFFAOYSA-N 354.450 3.613 30 1 FHEF COC(=O)[C@@]1(C)CCC=C2[C@H]1CC[C@@H](C)[C@]2(C)CC[C@]1(C)O[C@H]1CO 238769616 AXGZDXZMVQUPNW-RNRNKECWSA-N 350.499 3.868 30 1 FHEF CCC1=C/C(=C(/C)O)C(=O)C=C1OCCCCCC(C)(C)c1nn[nH]n1 377408379 DMHCNFFKMHVKTD-FYWRMAATSA-N 360.458 3.689 30 1 FHEF N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@H]4CCC[C@@H]4O)ccc3c2)cc1 584629878 RVOJBZUJGBPLTA-FPOVZHCZSA-N 373.412 3.542 30 1 FHEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(CO)cc3[nH]2)c1 587230806 MTXIFLWLBYEOMI-UHFFFAOYSA-N 355.401 3.601 30 1 FHEF CCOC(=O)[C@@H](CCC#N)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587502904 GDAQQQBRHKTBDV-DYESRHJHSA-N 355.434 3.772 30 1 FHEF CCOC(=O)c1cn2cc(C#Cc3cc(Cl)ccc3OC)c(C)cc2n1 587912792 ODNVTNJSVDQBDS-UHFFFAOYSA-N 368.820 3.881 30 1 FHEF CCCCCCCCOCCCO[P@](=O)(O)CCCC(=O)N(C)O 1857537284 IPLDLTAPMJDDBT-UHFFFAOYSA-N 367.423 3.583 30 1 FHEF CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]12C 2356571439 RBWTYFVLDDBBPV-BSZVOWMXSA-N 374.477 3.602 30 1 FHEF COc1cc(C(=O)/C=C/c2ccc(NC(C)=O)cc2)cc(OC)c1OC 6514650 SYKJWPVZSGDLSC-JXMROGBWSA-N 355.390 3.567 30 1 FHEF C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1ccc(CC)cc1 100703090 JSYIRZHFSOSBKZ-ATPAHOSSSA-N 367.405 3.660 30 1 FHEF C=C1CCC=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@H](C(C)C)[C@@H](O)[C@@H]1O 2356512809 FRXDKKVUQWMISA-UWHLTILDSA-N 374.477 3.598 30 1 FHEF CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1 28571642 IQKMZIHHJYCEKH-UHFFFAOYSA-N 373.391 3.696 30 1 FHEF CCOC(=O)C(=O)C1=C(O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]2C1 299810341 SPOIWIUASOJGFS-MUUPZMKNSA-N 370.445 3.803 30 1 FHEF C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCN2CCOCC2)cc1O 653831313 MLTORWBCBGDVIK-RBUKOAKNSA-N 357.494 3.989 30 1 FHEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc2nc[nH]c12 587906970 AYYRNDIHWSZQKI-UHFFFAOYSA-N 354.793 3.801 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccn2)N1 587774273 VGPYHBQNJPBDLD-DIFFPNOSSA-N 360.230 3.675 30 1 FHEF C[C@H]1CN(c2c(C#N)c3nc4ccccc4n3c3ccccc23)C[C@H](C)N1 1772647723 IOTQWMRNLBGRLU-GJZGRUSLSA-N 355.445 3.699 30 1 FHEF Brc1ccc(N/N=C(\NN=C2N=NN=N2)c2ccccc2)cc1 13118390 PFBIGNBZPIMIBA-UHFFFAOYSA-N 371.202 3.916 30 3 FHEF CCCCC/C=C\C[C@H](O)/C=C/[C@@H](C(C)=O)[C@@H](C=O)CCCC(=O)O 169622126 OIDBZKONWRAKKZ-GQGWQZIRSA-N 352.471 3.705 30 1 FHEF COCCOc1cccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c1 200851102 AWPNNTLQBIGTCV-UHFFFAOYSA-N 362.385 3.739 30 1 FHEF CCCCCCCC[C@@H]1[C@@H]2C=C[C@]3(O)C(C(=O)O)=C[C@H](O)[C@@H]4C[C@@H]1[C@H]2[C@H]43 2356380074 QDCDHKOPSMMVOJ-SXKGFLJNSA-N 360.494 3.538 30 1 FHEF S=C(N/N=C\c1c[nH]c2ccccc12)NC1C2CC3CC(C2)CC1C3 28712748 PTGHLESEIHODPG-JJFYIABZSA-N 352.507 3.791 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@@H](O)C(C)=CC(=O)O 2356434568 WOWQUELSNFDJRP-AOHSKODXSA-N 350.455 3.632 30 1 FHEF C=CCNC(=O)[C@H](C(C)C)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 28953026 OVCGPCGNVPDGHY-XLIONFOSSA-N 365.477 3.612 30 1 FHEF CC1=C(OCCCCCCN2C(=O)C(=O)c3ccccc32)[C@@H](C)SC1=O 71329576 BPGZYMCSQYHJJR-CQSZACIVSA-N 373.474 3.729 30 1 FHEF COc1ccccc1-c1ccc(-n2ccc3[nH]c(=O)c(C#N)c(O)c32)cc1 96913621 MHZFCRYVVCRITJ-UHFFFAOYSA-N 357.369 3.572 30 1 FHEF CC1=C(O)C(C)(C)c2cc3cc(O)c4c(c3c(O)c2C1=O)C[C@H](C)OC4=O 238742583 SFWLYMFQNJLJLK-QMMMGPOBSA-N 368.385 3.658 30 1 FHEF CC(=O)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882554 FWOWUFXZSPYWOI-UHFFFAOYSA-N 374.267 3.835 30 1 FHEF CCc1ccc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878560 KHENFPVIWCENCM-UHFFFAOYSA-N 361.272 3.848 30 1 FHEF CCN(CC)CC#CCC[C@@H](O)[C@](O)(c1ccccc1)C1CCCCC1 13825219 NWHBPDKYUNQKRG-PKTZIBPZSA-N 357.538 3.941 30 1 FHEF COc1ccc([C@H]2c3cc(OC)c(OC)cc3/C(=N/O)[C@@H]2C)cc1OC 169308324 IAWXBXIBZWWNHY-FATULGMPSA-N 357.406 3.681 30 1 FHEF Cc1nc(C)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1 38358026 FSBWBJOFHKKHRQ-VAWYXSNFSA-N 361.445 3.928 30 1 FHEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNC[C@H](O)c4ccccc4)[C@H]3C[C@@H]12 82051268 SLDUYXKXVCDJLB-PAPVWTPXSA-N 369.505 3.624 30 1 FHEF CC(=O)O[C@@H]1C[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]2CC[C@@H]3C[C@@]12[C@H]1O[C@]31C 104370528 YSPZBZPFWJQSQN-LUKSTZFTSA-N 362.510 3.701 30 1 FHEF in-man COc1ccc(Cl)cc1C#Cc1ccc(-n2nc(C(=O)O)cc2C)cc1 587906863 WMXYLYALOPGGMX-UHFFFAOYSA-N 366.804 3.941 30 1 FHEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2cccc(F)c2)C1 1857540239 CNFXZOIPTNLGGQ-UEIZDATPSA-N 370.424 3.640 30 1 FHEF C=C(C)C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1OC 1857744440 ZOVOSRVFXSVGMB-UHFFFAOYSA-N 360.417 3.847 30 1 FHEF C=C(C1=CC(=O)C(C)=C(OC)C1=O)[C@H](CC=C(C)C)OC(=O)C(C)=CC 2356554516 YFAZZIGYKCIRKY-SFHVURJKSA-N 358.434 3.776 30 1 FHEF C=CCNc1nc(NCCNC(C)=O)c2sc(-c3ccccc3)cc2n1 61906537 KFPIYRMCAOSKMD-UHFFFAOYSA-N 367.478 3.504 30 3 FHEF COCCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1 113411357 HNENJBLRTUEUEC-GOSISDBHSA-N 365.473 3.569 30 1 FHEF C[C@@](C#N)(COc1ccccc1F)NC(=O)c1ccc(C(F)(F)F)cc1 29044576 KQHQCHZULVUECE-QGZVFWFLSA-N 366.314 3.936 30 1 FHEF O/N=C(\NC[C@@H]1CCCO1)c1cccnc1Oc1cccc2ccccc12 72183446 PKJYNOSWCDWGSJ-INIZCTEOSA-N 363.417 3.932 30 1 FHEF CC(C)[C@@H]1C[C@H]2[C@@H](C[C@H]3O[C@@]23C)[C@](C)(O)C[C@H]1OC(=O)c1ccc(O)cc1 238746673 LFGRJALZHUSPNM-YMACGLCLSA-N 374.477 3.528 30 1 FHEF CCn1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C#N 587751858 BEQCAFOIBWFFMU-BTDLBPIBSA-N 362.246 3.905 30 1 FHEF N#Cc1nc(Nc2ccc(Br)cc2)nc(NC2CCCC2)n1 13831522 QSDATFVJEUAIHP-UHFFFAOYSA-N 359.231 3.604 30 1 FHEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1cc(C)cc(C)c1C 103192998 MCYGTGUMALMMRZ-MQMHFVAESA-N 368.477 3.986 30 1 FHEF O=[N+]([O-])c1cccc(/C=N/c2nnc3c4ccccc4nc(Cl)n23)c1 1911586742 FYIJXFMTMWRHBR-GIJQJNRQSA-N 352.741 3.590 30 1 FHEF Cc1cc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc(C)c1C#N 45358473 AFNYQXYKHONVQH-KRWDZBQOSA-N 352.415 3.862 30 1 FHEF C=CCn1c(C)cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c1C 587650885 WJRXKSRQUGULEM-UHFFFAOYSA-N 353.447 3.714 30 1 FHEF C#Cc1cccc(-c2nc3cc(C(=O)OC)cc(Br)c3[nH]2)c1 586879552 KLJZKJKAHNRCQD-UHFFFAOYSA-N 355.191 3.760 30 1 FHEF C#CCNC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1Cl 587902175 MYCWLWORXZVHKK-UHFFFAOYSA-N 358.224 3.765 30 1 FHEF N#CC[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586587 KTLLDATXDCWZMW-NQIIRXRSSA-N 358.353 3.558 30 1 FHEF CC(NNc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)=C1C=CC(=O)C=C1 13113938 UFPSXOLMWMFMHB-UHFFFAOYSA-N 374.611 3.626 30 3 FHEF CCOC(=O)/C(O)=C/C(=O)c1oc2ccc(Br)cc2c1C 1857607622 SRTGLGXXYDLNBZ-GHXNOFRVSA-N 353.168 3.691 30 1 FHEF CCCCCCCCCc1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1 36338395 ATSLCAISNROVSQ-UHFFFAOYSA-N 367.467 3.668 30 1 FHEF in-vivo O=C1CCCC2=C1[C@@H](c1ccc(F)cc1Cl)N=C(c1ccncc1)N2 45385703 OWEMUGSGPOCHPI-GOSISDBHSA-N 355.800 3.972 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)CCOC)cc2)cc1 113410827 WNYWHFXDENIUSK-SFHVURJKSA-N 365.473 3.569 30 1 FHEF Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1ccncc1)[C@@H](C#N)C(=N)O2 169690910 DOCTXHBCEDNUBP-WBVHZDCISA-N 363.808 3.870 30 1 FHEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(F)c2)n1 221179106 DZGCRAJBQSMEDG-BMIGLBTASA-N 361.808 3.773 30 1 FHEF CCOCC(C)(C)[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O 299816978 HCTZKPLQIGQRPR-XLNSVLOUSA-N 364.482 3.539 30 1 FHEF FC(F)(F)c1ncc2nc(-c3coc(C#Cc4ccccc4)c3)nc-2[nH]1 586900926 GRCSBXVXUIQCTR-UHFFFAOYSA-N 354.291 3.983 30 1 FHEF C[C@H](C#N)c1cccc(-c2nc3cc(I)cnc3[nH]2)c1 587188727 VEMTVEKAMZZBIB-SECBINFHSA-N 374.185 3.857 30 1 FHEF CC[C@@H]1OC=CC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587353205 MNCQYJGTMJPWKV-QKNQBKEWSA-N 368.360 3.521 30 1 FHEF CC=CC1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(=O)CCCCC)[C@H]3C2=CO1 2356601206 NUJXNRMLMKAJSY-ZVDOUQERSA-N 356.418 3.567 30 1 FHEF CC[C@H](C)[C@H](C[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O 34803188 UWKBMLKSEHDNOL-XOYOTBSWSA-N 363.523 3.656 30 1 FHEF COCc1cc(COC)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1 45339593 ZTWXJULQTHVRSY-GQCTYLIASA-N 370.401 3.613 30 1 FHEF C[C@H](C#N)[C@]1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21 49048914 NYWOWIJSARHKPP-BCTVWOGZSA-N 353.205 3.877 30 1 FHEF N#Cc1ccc2nc([C@@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2c1 587218518 IWOFWOPJSSWRFH-FQEVSTJZSA-N 352.397 3.954 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1CO 587881417 XFXXHDGQTSCKPI-UHFFFAOYSA-N 362.256 3.505 30 1 FHEF COc1cccc(C#N)c1-c1cccc([C@@H](CC(=O)O)c2nnc(C)o2)c1 1772599696 ZLYVKKBCQWIJOT-MRXNPFEDSA-N 363.373 3.532 30 1 FHEF Cc1ccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)cc1 14977833 NCGRBTKXMFCNAP-UHFFFAOYSA-N 354.417 3.667 30 1 FHEF O=C1Nc2ccc(F)c(F)c2[C@](C#Cc2ccccn2)(C(F)(F)F)O1 5940548 HXCONNSLYDCFNZ-OAHLLOKOSA-N 354.234 3.731 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26395273 PSUDAQNIQNWLHN-HZOWKKAVSA-N 372.553 3.770 30 1 FHEF CCCCCC(=O)NCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 95594493 QDNJEMNYPSVFAY-UHFFFAOYSA-N 357.450 3.991 30 1 FHEF CCOC(=O)[C@@H]1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccccc1 169727347 IDSZGGCDTQUUCU-REQOUNAQSA-N 367.426 3.959 30 1 FHEF CC(=O)O[C@H]1C2=C[C@@H](C)C(=O)C[C@H]3[C@@H](C=C(C)C(=O)[C@H]2C[C@H]1C)C3(C)C 1857641752 ZARYWNXYJJMANT-OZVJQXOMSA-N 358.478 3.897 30 1 FHEF C[C@@H](O)CCCCCCCCCCC=CC#CC=COC[C@H](O)CO 2356688701 JPVHGPAQJWEPFH-NHCUHLMSSA-N 352.515 3.711 30 1 FHEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 4295869 MHXAKXDJAJCDEB-FUHWJXTLSA-N 371.799 3.601 30 1 FHEF C/C(=C\C(=O)[C@H](C)CCC[C@@]1(C)OC/C(=C/CO)CC[C@H]1O)C(C)C 33844071 CFWFJIRDZVFKJB-RNLZTSTOSA-N 352.515 3.813 30 1 FHEF C[C@H](c1cc(=O)[nH]c(Nc2ccc(C#N)cc2)n1)c1c(F)cccc1F 73314546 PUXHNDXVAHKQCO-LLVKDONJSA-N 352.344 3.815 30 1 FHEF CC(=O)C1=C(C)OC[C@@H]2[C@H]1C[C@@H]1c3c(c4ccccc4n3C)C[C@H]2N1C 238744118 KNCXWZHFOQYNMD-RARDXLECSA-N 350.462 3.605 30 1 FHEF O=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ncccc23)N2CCC1CC2 2382225216 FYTJLGUEGVOSLA-NDENLUEZSA-N 361.420 3.859 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccnc2)N1 587775657 SWUYUMJVSIRKNB-APPDUMDISA-N 360.230 3.675 30 1 FHEF C=CCn1c(C)c(C(C)(C)C)s/c1=N\S(=O)(=O)c1ccccc1 28862020 WJCRVNXQQJDQDW-VLGSPTGOSA-N 350.509 3.631 30 1 FHEF CCCCCCCCC(=O)O[C@@H](CO)[C@@H]1C/C(=C/CC(C)C)C(=O)O1 34800411 YYMSDXPLLQKGIC-KZLRIVJYSA-N 354.487 3.929 30 1 FHEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(C)C(N)=N1 95580433 ZTHSMBOBTMQWJX-HXJXPZHGSA-N 361.489 3.564 30 1 FHEF CNc1nc(NCCCN(C)C)c2sc(-c3cccc(C#N)c3)cc2n1 103263068 OYKNRBSICGILDB-UHFFFAOYSA-N 366.494 3.635 30 1 FHEF C=C1[C@@H]2C[C@H](CC)[C@@H]3N1CCc1c([nH]c4ccccc14)[C@]3(C(=O)OC)C2 238742233 RSHORLZPPKHVJS-GDZMOAKWSA-N 350.462 3.769 30 1 FHEF CC(C)=CCC/C(C)=C/[C@H]1C[C@](C)(O)[C@@H](CC2=C(O)[C@@H](O)CCC2=O)O1 238780340 AGIQMOPLGHERJR-AUJICHEWSA-N 364.482 3.514 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253633465 GGGHOARHZNQZFF-KILSKQAJSA-N 372.553 3.816 30 1 FHEF N#Cc1cc(Br)c2[nH]c(C[C@@H]3CCc4occc4C3=O)nc2c1 586906347 BUVAJSHMKPDBGB-JTQLQIEISA-N 370.206 3.778 30 1 FHEF C=CCc1cccc2nc(-c3cccc(S(=O)(=O)N(CC)CC)c3)[nH]c12 586930517 KPILHMMICSJXHV-UHFFFAOYSA-N 369.490 3.989 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2[nH]c(O)cc12 587889010 PUQWNXDMIFJOTK-UHFFFAOYSA-N 373.239 3.891 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ncccc1I 587917152 CEDLKMRAZRNVSB-UHFFFAOYSA-N 369.589 3.748 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnnc(S)n2)cc1 587918551 AHZCTUSACAZMPV-UHFFFAOYSA-N 353.834 3.889 30 1 FHEF C#CCCC[C@@H]1CCC(=O)C[C@]12N[C@H](C)Cc1c(OC)ccc(OC)c12 963637606 SYBMPBPBEQOMFO-MCFFVMPBSA-N 355.478 3.606 30 1 FHEF C=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]2[C@@H](OC(C)=O)C[C@H]1C3 2356768257 MAGAPQZABYJRHE-RMLKVPOKSA-N 358.478 3.875 30 1 FHEF COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CCO)c1 61948067 YTOHVICMMROGGU-UHFFFAOYSA-N 354.427 3.938 30 3 FHEF COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O 58582564 XBYLRDNWXNRRPM-MTJSOVHGSA-N 362.380 3.786 30 1 FHEF C=CCn1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1 26249369 OCZIHHJYNVJLQB-UHFFFAOYSA-N 356.422 3.946 30 1 FHEF CC(C)=CCCC(C)=CCCC(C)=CC[C@]1(O)C(=O)C=C(C)[C@H](O)[C@H]1O 2356693760 OAJBJWHLTFTYAG-BDTNDASRSA-N 362.510 3.778 30 1 FHEF COc1cc(C)c2c(O)c3c(c4c2c1C(=O)C(O)=C4O)O[C@@H](C)C3(C)C 2356718840 HZEZJEVUOYQWDE-QMMMGPOBSA-N 356.374 3.902 30 1 FHEF N#Cc1ccc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2c1 587043611 TYMCHLQEARPAPH-OAHLLOKOSA-N 354.822 3.743 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])s1 587897821 WVYBJHBBCIUJAU-UHFFFAOYSA-N 369.229 3.674 30 1 FHEF CCOC(=O)c1cc2c(C#Cc3cc(Cl)ccc3OC)cncc2[nH]1 587911089 HPUIHQSAECUNAZ-UHFFFAOYSA-N 354.793 3.801 30 1 FHEF CCCCCCCCC(=O)/C=C/CCCCCCC(=O)NC[C@H](O)CO 66098224 YAYQNRZQHIMUNZ-IURSYISVSA-N 369.546 3.672 30 1 FHEF COc1cc(/C=C\C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O 90526273 QWMYYGNLMQEGNV-GLIMQPGKSA-N 354.402 3.886 30 1 FHEF C/C(=N/N=C1\SCC(=O)N1Cc1ccccc1[N+](=O)[O-])c1cccs1 653899394 QYGWNEOJPDHJKO-QKMSWXIDSA-N 374.447 3.512 30 1 FHEF C=CC(C)(C)c1c(OC)cc(O)c2c(=O)c3ccc(OC)c(O)c3oc12 169453923 KJJNGJCFEOTXSG-UHFFFAOYSA-N 356.374 3.838 30 1 FHEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CCC=C(C)CC=C[C@H](C)[C@H]2OC(C)=O 2356800707 RDMABEXMKUIFBC-MIFBDHBWSA-N 374.477 3.886 30 1 FHEF CCc1ccc(S(=O)(=O)n2cc(C(C)=O)c3cc(C#N)ccc32)cc1 49034886 YLTSKWAXEOOWGS-UHFFFAOYSA-N 352.415 3.515 30 1 FHEF N#Cc1cccc(Cn2cnc(-c3ccnc(N)n3)c2-c2ccc(F)cc2)c1 40952263 YIMMERKBHAKBMX-UHFFFAOYSA-N 370.391 3.648 30 1 FHEF CCCCCc1cn([C@@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1 299835439 VZBWKIVNSGBRDV-HXUWFJFHSA-N 365.433 3.537 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)nc2ccc(Cl)cn12 587912604 SUGLJSYFPYCAJC-UHFFFAOYSA-N 361.184 3.748 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccccn2)N1 587774272 VGPYHBQNJPBDLD-APPDUMDISA-N 360.230 3.675 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(CC(N)=O)cc1C(F)(F)F 587914101 XKCQCPQNLCVZFR-UHFFFAOYSA-N 367.754 3.795 30 1 FHEF C=CC(C)(C)[C@@]12C[C@@H]3C(=O)Nc4ccccc4C(=O)N3[C@@H]1Nc1ccccc12 5487696 AVLMMDWEIUEKEK-RZFNWQHOSA-N 373.456 3.755 30 1 FHEF C/C(=C\C(=O)c1cc(O)c(Br)cc1O)CCCC(C)(C)O 13430774 RJDAWNNBHDXTNY-JXMROGBWSA-N 357.244 3.931 30 1 FHEF C[C@@H]1C/C=C/CC/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 14614742 FJVQHTGEXYKKBS-CJRGTMQESA-N 350.798 3.704 30 1 FHEF CSc1ccc(Oc2cc(/C(=N/O)NCc3ccncc3)ccn2)cc1 72185522 FUVAGEFIXLVWOV-UHFFFAOYSA-N 366.446 3.916 30 1 FHEF COC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@@H]1c1ccccc1 40379060 YTHJDJHUXOLFMR-CRAIPNDOSA-N 356.809 3.577 30 1 FHEF COc1ccc([C@@H](C)c2ccc3c(c2)c(C=NN)cn3C)c(OC)c1OC 299844936 UTDGFLNCDUZPRP-ZDUSSCGKSA-N 367.449 3.649 30 1 FHEF CCOC(=O)c1c(C)[nH]c(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c1C 587638291 FLVVKIBRXGKSEM-UHFFFAOYSA-N 351.362 3.526 30 1 FHEF C[C@@H](N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883692 SRSLHLFCJHWKEK-CYBMUJFWSA-N 361.272 3.724 30 1 FHEF CC(C)c1nn(C)c2c1[C@H](c1ccc(-c3ccc(C#N)cn3)cc1)NCC2 962922425 WYYAYJPBSTXVQM-QFIPXVFZSA-N 357.461 3.712 30 1 FHEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(F)c(OC)cc3F)OCOC2=CC1=O 1857599930 HBZILKFBVZHWIS-KQHSUYLTSA-N 364.388 3.944 30 1 FHEF COc1cc(O)c(C(=O)C(C)C)c2c1[C@H]1C[C@H](C(C)C)[C@H]3O[C@H]3[C@@]1(C)O2 1857747656 CNDDGQMNMQKBRW-IGHXRMNQSA-N 360.450 3.918 30 1 FHEF O=C1Nc2ccccc2/C1=N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 64251719 IIIFDTSAAVUKBK-JAIQZWGSSA-N 360.329 3.630 30 1 FHEF CSc1ccc(Oc2cc(/C(=N/O)NC[C@H]3CCCO3)ccn2)cc1 72184387 MRTRCEVEABOKSO-OAHLLOKOSA-N 359.451 3.500 30 1 FHEF CC(C)CCc1c(OCCCCCC(=O)NO)ccc2ccc(=O)oc12 72179476 SJRQFESTGDLSLW-UHFFFAOYSA-N 361.438 3.826 30 1 FHEF C[C@@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1 42889606 FPIADEBJTXXJKB-AWEZNQCLSA-N 374.394 3.914 30 1 FHEF C#Cc1ccn2c(-c3ccnc(SC)n3)c(-c3ccc(F)cc3)nc2n1 299834693 SGCIIARCCWAUSQ-UHFFFAOYSA-N 361.405 3.696 30 1 FHEF N#Cc1ccccc1COc1ccc(NC(=O)c2ccncc2)cc1C#N 1857635652 FDFYWRZFJNSRHP-UHFFFAOYSA-N 354.369 3.656 30 1 FHEF C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1ccc([N+](=O)[O-])cc1 103274954 LGGPLLAADDMXIZ-RYUDHWBXSA-N 366.417 3.788 30 1 FHEF CC1(C)CC(=O)C=C(c2ccc(COC(=O)Cc3ccccc3)cc2)C1=O 61921084 IFBIPXQUOHKCPK-UHFFFAOYSA-N 362.425 3.924 30 3 FHEF CO[C@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccccc1C 40864252 FYNPCFBWQCDSHT-UQRWVXEISA-N 351.406 3.568 30 1 FHEF CC(C)=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O 40421761 BUHMEWNBTBHLJF-QPJJXVBHSA-N 368.385 3.937 30 1 FHEF COc1ccc(-c2nnc3ccc(-c4cccc(C#N)c4)cn23)cc1OC 2382220608 RVCKDAKUNOVNNY-UHFFFAOYSA-N 356.385 3.952 30 1 FHEF N/C(C[C@H](O)c1ccc2ccccc2c1)=N\N=C\c1ccc(F)cc1F 299825611 ZFWDZNMJHPLUHV-OGBFJMLUSA-N 353.372 3.933 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(Br)ccc1[N+](=O)[O-] 587910459 BVLLVTUYEQEREP-UHFFFAOYSA-N 367.586 3.814 30 1 FHEF CC(C)(C)OC(=O)Cc1[nH]c2ccc(F)c(Cl)c2c1[C@H](O)CC#N 587630153 FUILYNYFOUIJHX-GFCCVEGCSA-N 352.793 3.792 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2oncc12 587889250 VADFZGANNXEDFI-UHFFFAOYSA-N 359.212 3.845 30 1 FHEF N#Cc1cccc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c12 587043090 OHCPULCVHXFQRE-AWEZNQCLSA-N 354.822 3.743 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)nc2c1 586888182 WUKMJLLDPPSCIN-GRYCIOLGSA-N 356.223 3.836 30 1 FHEF Cc1c(F)ccc2c1[C@H](c1ccc(B3OC(C)(C)C(C)(C)O3)cc1)NCC2 962299376 NIQJYFHIZGKARZ-FQEVSTJZSA-N 367.273 3.668 30 1 FHEF CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C/C(=C/c3ccccc3)CC[C@]12C 13471868 ZROMWWDVYCWSCK-GWTSQNBTSA-N 356.510 3.965 30 1 FHEF COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)[C@H](O)CC(C)(C)O2 14557897 JMHUVLCRYBTWKZ-RZIFZGNASA-N 370.401 3.597 30 1 FHEF endogenous,in-man C[C@@H]1CN1c1c(C(=O)/C=C/c2ccccc2)c(-c2ccccc2)nn(C)c1=O 17196792 UAUASWCMCCWKAF-OVWQDBBOSA-N 371.440 3.552 30 1 FHEF O=C(/C=N/O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2 149691151 UZQPESZLSYIPNA-BUVRLJJBSA-N 368.481 3.662 30 1 FHEF Cc1cc(F)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895610 IHAYUXHFUYKERR-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF COc1cc2c(cc1OC)C(=O)/C(=C/[C@H]1CCN(Cc3ccccc3)C1)C2 1772601008 AVACSBMKNOHLOK-OXNWSPOFSA-N 363.457 3.891 30 1 FHEF COc1ccc(C=C2C(=O)ON=C2c2ccc(Br)cc2)cc1 1857623721 CFULEOIKQZVYRT-UHFFFAOYSA-N 358.191 3.802 30 1 FHEF C=C1[C@H]2C[C@@H]3[C@H](O)C=C(C)[C@H]([C@@H](O)C[C@@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356738440 OOICAYFWTNSENZ-YWERFPGYSA-N 362.510 3.625 30 1 FHEF C=CCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4 72142862 CSUVHLCCJRNLOW-INIZCTEOSA-N 365.429 3.741 30 1 FHEF CCCc1c(O)ccc2c1O[C@@](C=O)(c1ccc(OCC)cc1)CC2=O 587478261 IRWKSALXMBDSMF-NRFANRHFSA-N 354.402 3.803 30 1 FHEF Nc1cccc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880055 OZILFDFDCWFFIS-UHFFFAOYSA-N 367.663 3.939 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1N1CCNCC1 587899917 HHZLJILDESKJQL-UHFFFAOYSA-N 361.272 3.811 30 1 FHEF N#CC[C@H]1CC[C@H](c2ccc([C@H]3COc4ncnc(N)c4O3)cc2)CC1 101448026 ANLQIPIJDXZXNV-JKIFEVAISA-N 350.422 3.759 30 1 FHEF O=C1NC(=Nc2ccc3oc(=O)ccc3c2)S/C1=C/c1ccc(F)cc1 1857593961 SFVHAIDUIJGMSM-CXUHLZMHSA-N 366.373 3.824 30 1 FHEF CCCCCCCN(CC)CC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 43860606 SLXMBKOCKFLNCZ-LJQANCHMSA-N 370.559 3.774 30 1 FHEF CSc1nc(Oc2ccc(C)c(C)c2)cc(-n2nc(C)c(C#N)c2N)n1 632436 ABKGFBMPWITTAM-UHFFFAOYSA-N 366.450 3.556 30 1 FHEF COC(=O)[C@H]1C(=O)C=C(NCCCc2ccccc2)C[C@@H]1c1ccccc1 101700404 YINKNZQXXJWVMG-IFMALSPDSA-N 363.457 3.639 30 1 FHEF CCOC(=O)c1nc(C)c(C#Cc2cc(Cl)ccc2OC)c(C)c1C#N 587903196 XTYNREKYHURMKL-UHFFFAOYSA-N 368.820 3.809 30 1 FHEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@@](O)(CC(C)=C[C@@H](OC(C)=O)C1)OC3=O 2356330587 MFLZXKVCHASCQI-PNLZDCPESA-N 374.477 3.973 30 1 FHEF CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2CC=C(C)[C@@H]3CC(=O)C(C)=C3C[C@]12C 2356331177 YDMMAWOPEAEISR-NKRQLCBBSA-N 360.494 3.977 30 1 FHEF C=CC[C@@H]1C[C@@]2(CC=C(C)COC(=O)c3ccccc3)OCOC2=CC1=O 2356471037 IWDSEBFYBFZXFE-XMSQKQJNSA-N 368.429 3.972 30 1 FHEF CC(=O)O[C@H]1C[C@@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]2CC[C@@H]3C[C@@]12[C@H]1O[C@]31C 104370524 YSPZBZPFWJQSQN-GRVFGZLGSA-N 362.510 3.701 30 1 FHEF in-man CC(C)OC(=O)C1(c2nc3cc(C#N)cc(Cl)c3[nH]2)CC(F)(F)C1 587130295 HCQGXMQBCVFXMP-UHFFFAOYSA-N 353.756 3.706 30 1 FHEF C#CCCc1ccnc(NC(=O)Nc2cccc3c2[C@H]2CCCCN2C3=O)c1 1857577140 GYEMABRPKRSBJU-GOSISDBHSA-N 374.444 3.972 30 1 FHEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(C)cc3O2)cc1 1857763977 OEOJFZZPJJTZDM-HKUYNNGSSA-N 366.413 3.795 30 1 FHEF CCc1c(C)sc2nc(SCC#N)n(-c3ccc(OC)cc3)c(=O)c12 25038637 TXUZLTVACGLEHW-UHFFFAOYSA-N 371.487 3.942 30 1 FHEF COc1cc(OC)c(C(=O)/C=C/c2ccc(NC(C)=O)cc2)c(OC)c1 29566181 YGCFCFHQRPSGOK-JXMROGBWSA-N 355.390 3.567 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2cccnc12 587888384 HCGNRERHVKGWGI-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF N#Cc1cncc(-c2ccc([C@H]3NCCc4c(C(=O)O)cccc43)cc2)c1 963123962 PBGASNHNXYEPDT-OAQYLSRUSA-N 355.397 3.554 30 1 FHEF CC(C)CCC(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1 1772580698 XWKGQCCEHZTLMG-FCDQGJHFSA-N 350.422 3.815 30 1 FHEF CCC(=NCCc1ccccc1)C1=C(O)CC(C)(C)[C@@H](C(=O)OC)C1=O 2356810209 AXFUISBTXAACPO-GOSISDBHSA-N 357.450 3.680 30 1 FHEF C=C1C=C[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1CC(C)=CC[C@H](OC(C)=O)[C@@](C)(O)[C@H]2O1 2356819548 FCUZYFJFGSYPFM-CGGXXNKWSA-N 360.494 3.807 30 1 FHEF COc1ccc2nc3cc(Cl)ccc3c(N/N=C/c3ncc[nH]3)c2n1 29134425 UCUXQUXTFHPSEJ-ZVBGSRNCSA-N 352.785 3.614 30 1 FHEF CC(C)c1cccc2c1S(=O)(=O)C(c1ccc([N+](=O)[O-])cc1)=CC2=O 27193571 HNBGPRUUGXCRRG-UHFFFAOYSA-N 357.387 3.729 30 1 FHEF C=CC[C@]1(OC)C=C([C@H](C)Cc2ccc3c(c2)OCO3)C(=O)C=C1OC 13311474 VOOSUHYFMLVXPT-SZNDQCEHSA-N 356.418 3.595 30 1 FHEF biogenic CCCC#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1 95598729 JEBOKIFVNGCJKR-FSSWDIPSSA-N 364.489 3.597 30 1 FHEF Fc1ccc(COc2ccccc2/C=N/O[C@H]2CN3CCC2CC3)cc1 95587765 JJUARVDUWYZCSD-DUYDGHCJSA-N 354.425 3.849 30 1 FHEF COC(=O)[C@@]1(C)CCC=C2[C@H]1CC[C@@H](C)[C@]2(C)CC[C@@]1(C)O[C@@H]1CO 238751333 AXGZDXZMVQUPNW-SFVGDJHDSA-N 350.499 3.868 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc([N+](=O)[O-])c1F 587914958 GMPLQAGRNHVZBM-UHFFFAOYSA-N 363.728 3.582 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@H]3C[C@@H](O)c4ccccc43)nc2c1 586900535 CUQPJXXSHADRBX-SWLSCSKDSA-N 354.207 3.766 30 1 FHEF NC/C=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883550 OCLRHMHHSUFKJB-HNQUOIGGSA-N 373.283 3.676 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(C(F)(F)F)N1 587707820 XIBGRRGZDDZADY-MADCSZMMSA-N 351.141 3.794 30 1 FHEF COc1ccc(/C=C(C)/C=C\C(O)=C2/C(=O)CN(C)C2=O)c2ccccc12 169290015 MJIRXMWUMVFYPY-XLDHBDQDSA-N 363.413 3.661 30 1 FHEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC2)C3)c1 169708691 GEFZXXPGNGYLMH-QHCPKHFHSA-N 354.457 3.831 30 1 FHEF N#Cc1ccc2[nH]c(C3CCC4(CC3)CN(c3ccccn3)C(=O)O4)nc2c1 64549410 IKTHKTKJDNSGAQ-UHFFFAOYSA-N 373.416 3.883 30 1 FHEF C[C@H]1CN(c2ccc3cc(C#N)c4nc5ccccc5n4c3c2)C[C@H](C)N1 1772622203 OYALNFITSOXTJC-GJZGRUSLSA-N 355.445 3.699 30 1 FHEF C[C@]12CCCC[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 1857751418 BMHNWVVGDYARHP-XWZZJKMASA-N 353.510 3.698 30 1 FHEF CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@H]1CCCNC1 34987780 WHNLIRMCHUMPQS-JICACKBISA-N 370.497 3.602 30 1 FHEF COc1cc2ncn(-c3cc(OCC4CC4)c(C#N)s3)c2cc1OC 40753506 XSCDXYWTPGIAGS-UHFFFAOYSA-N 355.419 3.765 30 1 FHEF N#Cc1cc(Br)c2[nH]c([C@@]3(N)C[C@@H]3c3ccccc3F)nc2c1 587157388 TZXUVLOFVGRULG-PIGZYNQJSA-N 371.213 3.678 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N)c(C#N)c2)N1 587746931 JKTOARLQOIKFQE-MGNBDDOMSA-N 374.257 3.840 30 1 FHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C#N 587879978 AGCAJQKSXDFYNE-UHFFFAOYSA-N 373.239 3.584 30 1 FHEF CCOc1cc([C@@H](N)N=O)cc(C#Cc2cc(Cl)ccc2OC)c1O 587900346 OOFSAJKMXGOCFJ-SFHVURJKSA-N 360.797 3.576 30 1 FHEF CC(=O)O[C@H]1C=C[C@@]2(C1)c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963199307 XNZHHXYIAAENSW-ACIOBRDBSA-N 358.441 3.896 30 1 FHEF CCC[C@@H](C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1 1772597743 IVLTYLKKVYLGFP-DPFXTCQJSA-N 350.422 3.815 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C=C1O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C 2356744009 URBCBHTUEUNACZ-VYAXVDJTSA-N 370.401 3.691 30 1 FHEF CCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(C)=C(CC(=O)CCC)C[C@H]12 2356415537 OAXAUYWDGCZYAX-BLIXFSHQSA-N 362.466 3.732 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3cocn3)cc2)cc1 113410912 PKFSKWWREHXNGV-KRWDZBQOSA-N 374.440 3.834 30 1 FHEF O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)C1CC1 36381513 VJICXSGFDHBEPP-UHFFFAOYSA-N 364.426 3.939 30 3 FHEF COc1ccc(Cl)cc1C#Cc1ccc2occ(C(=O)O)c(=O)c2c1 587909323 SPIHQWLPWFVSJM-UHFFFAOYSA-N 354.745 3.553 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-] 587914974 GSOYDLNSSNTJPD-UHFFFAOYSA-N 350.689 3.704 30 1 FHEF CC1=CC(=O)C=C(C)C12N[C@@H](C)Cc1ccc(F)c(Br)c12 587824648 YDYOBDOZHUMXFF-NSHDSACASA-N 350.231 3.793 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cn(-c2ccccc2F)nc1C(=O)O 587916355 IHATVOSRXIMDQB-UHFFFAOYSA-N 370.767 3.771 30 1 FHEF C=C1C[C@](CC)(c2cc3n(c(=O)c2C)Cc2cc4ccccc4nc2-3)OC1=O 27852176 IBYVIOFUBOFJRI-HSZRJFAPSA-N 372.424 3.842 30 1 FHEF CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)C(N)=O 62592096 SQCGUQKRQFIHJL-MRXNPFEDSA-N 357.491 3.648 30 1 FHEF in-vitro N#C[C@H](c1ccnc(NCc2cccnc2)n1)c1nc2ccccc2s1 138440641 JPKDYRJUCJAWST-CQSZACIVSA-N 358.430 3.749 30 1 FHEF O=C(O)[C@H]1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2)C1 1857618048 PDWAAPZDESMSNA-QIWJOQEQSA-N 370.424 3.640 30 1 FHEF C=C1CCC[C@H]2[C@]3(C)CC4=C(O[C@]3(C)CC[C@@]12C)C(=O)C=C(NC)C4=O 1857637559 PHNXNWIOYIAQFR-KDXIVRHGSA-N 355.478 3.837 30 1 FHEF COc1cc(/C=C2\CCc3cc(OC)c(OC)cc3C2=O)cc(OC)c1 1858431 GHAJFLOZIHUGDL-VIZOYTHASA-N 354.402 3.934 30 1 FHEF C=C[C@](C)(O)[C@H](O)C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]21C 2356427066 MZBOLAWPGWZJPQ-INWOFZLFSA-N 350.499 3.626 30 1 FHEF CC[C@@H](C)C(=O)C1=C(O)[C@H](CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C1=O 100124797 VISQWZWNDCYFMY-LRAJWGHMSA-N 362.466 3.625 30 1 FHEF in-man O=C(/C=C(O)/C=C/c1cccc([N+](=O)[O-])c1)/C=C/c1ccc(O)c(O)c1 103226086 RLXYJENVILGVPD-DBEQFWNYSA-N 353.330 3.744 30 1 FHEF Cc1ccc(C#Cc2nc3ccccc3nc2OCCN2CCCC2)cc1 64539701 YJUIMDHKWHFOFT-UHFFFAOYSA-N 357.457 3.813 30 1 FHEF CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccccc4N)[C@@H]3CC[C@@]2(C)C=CC1=O 473114098 LXNOZXUEXJFYCV-UROBGFMISA-N 369.486 3.774 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(CN2C(=O)CCCC2=O)c1 587904227 FPOOCDXDORXZDG-UHFFFAOYSA-N 367.832 3.788 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C#N)cc1Br)O2 587377866 PJCFCYXFOGLTRB-INIZCTEOSA-N 357.207 3.918 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-c2n[nH]c(=N)s2)c(F)c1 587916645 QFVWSDRFFKGQDY-UHFFFAOYSA-N 359.813 3.819 30 1 FHEF CC(C)OC(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F 14943944 YPFJUJJILDYKPD-QGZVFWFLSA-N 366.339 3.705 30 1 FHEF C=C1OC(=O)c2ccc3c(c2[C@H](c2ccc4c(c2)OCO4)[C@H]1C)OCO3 14616028 IRHITZXGUBMNBQ-BTDLBPIBSA-N 352.342 3.596 30 1 FHEF biogenic N#Cc1ccc(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1C(F)(F)F 29129920 VUILRSISTBXJBD-UHFFFAOYSA-N 353.231 3.877 30 1 FHEF COc1ccc([C@H](O)C#CCOCc2ccc(SC)cc2)cc1OC 82153743 ISRZAUGKZBVVLD-GOSISDBHSA-N 358.459 3.679 30 1 FHEF Fc1ccc(COc2ccccc2/C=N/O[C@@H]2CN3CCC2CC3)cc1 95587764 JJUARVDUWYZCSD-GWJNGDFSSA-N 354.425 3.849 30 1 FHEF COc1cccc(C#N)c1-c1cccc([C@H](CC(=O)O)c2nnc(C)o2)c1 1772599695 ZLYVKKBCQWIJOT-INIZCTEOSA-N 363.373 3.532 30 1 FHEF CCOC(=O)/C(=C/Nc1ccc2c(c1)c1ccccc1n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c1ccccc1)c1nc2ccc(C#N)cc2[nH]1 586973698 QQGFDQDSMCGDMA-SFHVURJKSA-N 350.447 3.545 30 1 FHEF N#Cc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587875578 XYNDFLPUCJOTAL-UHFFFAOYSA-N 357.240 3.770 30 1 FHEF Cc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587894112 TWYZUBZDIOIBAG-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)OCC2 587884535 OEISSPNPEDVVIJ-UHFFFAOYSA-N 360.240 3.639 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(N)c(N)c(OC(F)(F)F)c1 587914804 OIHCFHUXXZEXFK-UHFFFAOYSA-N 356.731 3.811 30 1 FHEF CC(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884593 ODPQGRSIGOQHMU-UHFFFAOYSA-N 374.267 3.835 30 1 FHEF CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1n1nncc1-c1ccccc1 1772599030 CCTAXCDYRZFLMW-OAQYLSRUSA-N 371.396 3.628 30 1 FHEF N#Cc1c(N)nc(Sc2ccc(O)cc2)c(C#N)c1-c1ccc(O)cc1 28566691 QJKVHNYJYBZXSB-UHFFFAOYSA-N 360.398 3.637 30 1 FHEF Cc1ccc2nc(/N=C3\C(=O)N(CN(C)C)c4ccccc43)sc2c1 45347205 VVGZBWRVFLNYJF-FXBPSFAMSA-N 350.447 3.591 30 1 FHEF CCC(CC)[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82064981 XCSQULGOMJRSAC-RBUKOAKNSA-N 373.497 3.772 30 1 FHEF C#C[C@@](C)(CC)NC(=O)c1sc(C)nc1-c1ccc(OC)c(OC)c1 103182839 XWALQLJJRQAAAC-IBGZPJMESA-N 358.463 3.667 30 1 FHEF COc1cccc(-n2ncc3c(/N=N/Cc4ccc(C#N)cc4)ncnc32)c1 169685276 QVCNNBKEECXJBL-SHHOIMCASA-N 369.388 3.980 30 1 FHEF CC1(C)C(=O)C(O)=C[C@H]2C1=CC[C@@H]1[C@]3(C)CC(=O)C[C@@]3(C)CC(=O)[C@@]21C 255287426 ZNVJUUJXCJWXED-DLVSWGPDSA-N 356.462 3.954 30 1 FHEF N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(Cl)cc1Cl 299822448 AAMHEKBKKUYLPS-GUSZCTEKSA-N 366.292 3.546 30 1 FHEF C=CCCO[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587598858 CAGOFKPXEKZLEE-LVCYWYKZSA-N 352.386 3.848 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c[nH]nc2c1 587885596 PWRACMFOLGVYBL-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)nc1C 587903016 HXMHIVSJMQUHTF-UHFFFAOYSA-N 350.201 3.892 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(I)nc1 587917114 BNWVLLLKCBHELS-UHFFFAOYSA-N 369.589 3.748 30 1 FHEF CCCC#CC#CC=CC(=O)OCC=Cc1cc(OC)c(OC)c(OC)c1 2356387109 HVLQFFFGJMWZML-UHFFFAOYSA-N 368.429 3.632 30 1 FHEF C=CC[C@]1([C@@H](C)Cc2ccc3c(c2)OCO3)C=C(OC)C(OC)=CC1=O 13311441 HPQGCXZCNINQHZ-LHSJRXKWSA-N 356.418 3.800 30 1 FHEF biogenic C#CCN1C(=O)[C@]2(OC[C@H]3Cc4ccccc4[C@@H]3C=C2C)c2ccccc21 66124038 NFWVXJSXXNNEFS-DRMXPCRNSA-N 355.437 3.794 30 1 FHEF CC(=O)c1cccc(/N=C(\O)Nc2ccc3nc(-c4ccco4)nn3c2)c1 74387312 PVKWRNXPEDFEKA-UHFFFAOYSA-N 361.361 3.850 30 1 FHEF C/C1=C\C[C@H](OC(=O)c2ccc(O)cc2)[C@@]2(C)O[C@@H]2[C@@H](O)C(C)(C)CCC1 89464633 COLZFHHJCUTTAF-UJAVFLJASA-N 374.477 3.983 30 1 FHEF C#C[C@]1(O)C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]21 95581476 JRZRRWKWBWJDPJ-VCKLPWPOSA-N 358.522 3.569 30 1 FHEF N#Cc1ccc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1F 587144079 IENXQTCDPRRXSJ-UHFFFAOYSA-N 361.130 3.911 30 1 FHEF C=CCn1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587756300 CZLPYIBPPPHDIE-QFYYESIMSA-N 350.235 3.594 30 1 FHEF C[C@H](N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897780 UIGQVSBJTCXWGO-NSHDSACASA-N 367.301 3.785 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(Br)c1NN 587900312 OFPKNQIQHXESGJ-UHFFFAOYSA-N 351.631 3.797 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(C(=O)c2ccccn2)c1 587902160 MGYBOWZXZKJWRO-UHFFFAOYSA-N 362.816 3.957 30 1 FHEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)C(=O)CCC(C)=CCC[C@@]2(C)O[C@H]2C1 2356448772 ODXYURWJQNZDAO-GKBFQHABSA-N 364.482 3.500 30 1 FHEF CC(=O)O[C@@H]1CC[C@]2(C)C(CCc3ccoc3)=C(C)C(=O)[C@H](O)[C@H]2C1(C)C 2356606625 WURVHQYPIFSXKQ-IWLVTHKOSA-N 374.477 3.847 30 1 FHEF CC(C=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O)=C[C@@H](C)[C@H](C)O 2356619083 SSYPDPRDJOVODP-KGLIPLIRSA-N 369.417 3.568 30 1 FHEF COC(=O)C1=CCC[C@H]([C@@H]2C[C@H](c3ccoc3)OC2=O)[C@@]1(C)C=CC(C)=O 2356405996 KASAJEQXJLJBMW-LTVCHDBBSA-N 372.417 3.545 30 1 FHEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4ccncc4)[C@@H]3C[C@H]12 103202566 DKJRNEGUIBLRKF-VDLYJRCPSA-N 355.434 3.551 30 1 FHEF CNc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CC#N)cc2)n1 24963535 MFMSRHREFZCFSN-UHFFFAOYSA-N 360.425 3.672 30 1 FHEF in-vivo CC(=O)C1=CC[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1 35982947 CSJNEFRDTYDHNK-NRFANRHFSA-N 369.486 3.955 30 3 FHEF CCCCN(CCCC)Cc1c(C)nc2cc(/C=C/C(=O)NO)ccn12 142544503 QNGKCBSKIZPABO-CMDGGOBGSA-N 358.486 3.564 30 1 FHEF C=C1CC[C@H]2[C@](C=O)(CCC[C@@]2(C)COC(C)=O)[C@H]1CCC1=CCOC1=O 85891571 WYONPMFSPVLPSA-MXNKGDRCSA-N 374.477 3.771 30 1 FHEF biogenic C=CCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1 587584329 ZTERNTPGDZKVDJ-WIYYLYMNSA-N 362.385 3.786 30 1 FHEF CN1C(=O)C[C@@H]2CN[C@](C)(c3ccc(C#N)cc3Cl)c3cccc1c32 963016883 CRUMUVVQZMSBKB-ZUOKHONESA-N 351.837 3.528 30 1 FHEF CC(=O)OC[C@@H]1CC[C@]2(C)C(C)=CC(=O)C[C@H]2[C@]1(C)CCC1=CCOC1=O 45358572 FCMMTMZFACYHCP-RGMHLJPOSA-N 374.477 3.771 30 1 FHEF biogenic C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4cccnc4)[C@@H]3C[C@H]12 103223868 ZOCZASGQROBVMU-HPQUZAEDSA-N 355.434 3.551 30 1 FHEF CCOCCOc1ccc(C=O)cc1C#Cc1cc(Cl)ccc1OC 587900772 RRXRZGAUQMQBBS-UHFFFAOYSA-N 358.821 3.976 30 1 FHEF C=C(C[C@H](O)C(C)=CCC[C@]1(C)O[C@@H]1CC[C@]1(C)O[C@@H]1CO)C(C)C 2356450877 LTMLMBIVMJERPN-ZPAWYTMASA-N 352.515 3.764 30 1 FHEF COc1cccc(C[C@H]2CCC[C@H]3[C@@H](C=O)NN(c4ccc(F)cc4)[C@@H]32)c1 36177718 YDFYVNXCXLADDA-IDZYALCFSA-N 368.452 3.754 30 1 FHEF NC(=S)N/N=C(/C=C/c1ccccc1Br)c1ccccc1 72120067 PYEJINQLXNJQOF-WYNJXFTKSA-N 360.280 3.700 30 1 FHEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@]34CO[C@@H](C4)[C@@H]12 118930283 YTBZMPSWZHVPPO-ZOAXJRIWSA-N 356.462 3.583 30 1 FHEF COc1cc2c3c(c1)O[C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@@H](C2)C3=O 587420674 LLOGVWLCSUAOEY-WRWORJQWSA-N 358.209 3.644 30 1 FHEF CCc1c(F)cncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895005 AKWCSUHKGMJARR-UHFFFAOYSA-N 365.235 3.800 30 1 FHEF O=C(CCCCSc1nc(O)cc(-c2ccc3ccccc3c2)n1)NO 1857574269 TVGKKFWZZRSYCE-UHFFFAOYSA-N 369.446 3.770 30 1 FHEF CCCCC[C@H](O)C=C[C@H](C(C)=O)[C@@H](C=O)CC=CCCCC(=O)O 2356388647 MLLWPVVMXGUOHD-CEXWTWQISA-N 352.471 3.705 30 1 FHEF O=C1Nc2ccc(F)c(Cl)c2[C@](C#Cc2ccccn2)(C(F)(F)F)N1 5940546 ZWFRSEVTEKENQN-OAHLLOKOSA-N 369.705 3.819 30 1 FHEF COc1ccc(CNc2c(CO)cnc3ccc(C#N)cc23)cc1Cl 29340039 LQZFHIMGHJTVGG-UHFFFAOYSA-N 353.809 3.873 30 1 FHEF C=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C\[C@@H](OC(C)=O)C1)[C@H]3O)C2(C)C 136174913 DRTGEVIELDJQLH-URCITTLASA-N 358.478 3.897 30 1 FHEF C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12CO)N(C)C 153034751 CPFHFTZPRVGBSC-ZGSYXIISSA-N 357.538 3.833 30 1 FHEF O=C(/N=C1\N[C@@]2(CCCCO2)CCS1)c1cccc(C(F)(F)F)c1 169316213 UUJHZRCCAANYNE-OAHLLOKOSA-N 358.385 3.825 30 1 FHEF CN(CCON=C(c1ccccc1)c1ccccc1)[C@@H]1CCCC[C@@H]1CO 299871430 YNJAOYIXQFZKJU-FGZHOGPDSA-N 366.505 3.939 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H](O)N(C(C)(C)C)C2=O 587908281 XQBMXLXHULZSCA-HXUWFJFHSA-N 369.848 3.994 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc2nc(C(F)(F)F)ccn12 587914342 BHGBHDVIEDFMOB-UHFFFAOYSA-N 351.715 3.810 30 1 FHEF C=C1CCC[C@@H]2[C@]1(C)CC[C@]1(C)OC3=C(C[C@@]21C)C(=O)C(NC)=CC3=O 2356798449 PHNXNWIOYIAQFR-GFRNBQLOSA-N 355.478 3.837 30 1 FHEF C=C1[C@H]2CC[C@@]3(C)[C@@H](O)C(=O)C(=C(C)[C@@H]23)CC[C@@H](C)CC[C@H]1OC(C)=O 2356425605 PBVURGRQJAHXEA-TVGJGJGMSA-N 360.494 3.977 30 1 FHEF CCN(CC)S(=O)(=O)c1cc(/C=C/C(=O)c2ccccc2)ccc1OC 40401969 HIWQFOYWKNOPAL-ACCUITESSA-N 373.474 3.622 30 1 FHEF CC(C)C[C@@H](NC(=O)c1cccc(-c2cc3ccccc3o2)c1)C(=O)NO 2382217906 FDZXRKVXGBZSNV-QGZVFWFLSA-N 366.417 3.750 30 1 FHEF C=C[C@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963411592 CJGSPGIOJWSGKZ-PGRDOPGGSA-N 360.413 3.721 30 1 FHEF C=CC[C@H]1C[C@]2([C@H](C)Cc3cc(F)c(OC)c(F)c3)OCOC2=CC1=O 1857667921 HQUVJKSHIGYWQF-TUXXCZFBSA-N 364.388 3.944 30 1 FHEF COc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)C(/C=N/O)=C2 13553830 SPDOIUWRVCRTOA-GWJWUGQSSA-N 371.389 3.698 30 1 FHEF O=C1CO[C@@](C#Cc2ccoc2)(C(F)(F)F)c2cc(Cl)ccc2N1 14943888 YCJGNCRQLJTPHJ-OAHLLOKOSA-N 355.699 3.711 30 1 FHEF C=CCC1=C[C@@](OC)([C@@H](C)Cc2ccc(O)c(OC)c2)C(OC)=CC1=O 85995144 FVOYNDPUIIJRIA-LHSJRXKWSA-N 358.434 3.580 30 1 FHEF biogenic N#Cc1cc(Cl)c2[nH]c([C@H](N)Cc3c[nH]c4ccc(F)cc34)nc2c1 587175947 YNSWKXMVFCRKGR-CQSZACIVSA-N 353.788 3.951 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS)(C(F)(F)F)N1 587707886 XUJPCDYKXGSBNX-UPONEAKYSA-N 358.198 3.810 30 1 FHEF CCn1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C#N 587751861 BEQCAFOIBWFFMU-QGHHPUGFSA-N 362.246 3.905 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccnc2)N1 587776333 WPVWEDQXQNJMQR-DIFFPNOSSA-N 360.230 3.675 30 1 FHEF CCOc1c(C#Cc2cc(Cl)ccc2OC)cc(C(=O)O)cc1OC 587900910 WGDNXNPOUBLABI-UHFFFAOYSA-N 360.793 3.854 30 1 FHEF O=C1C(O)=C([C@H](NCc2ccccc2)c2ccccn2)C(=O)c2ccccc21 653857466 BMZQEWMGLOSUOR-HXUWFJFHSA-N 370.408 3.804 30 1 FHEF C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1ccccc1)[C@@H]2OC 2356368199 MKXQZCOZSZNNSY-IBVJIVQJSA-N 354.490 3.804 30 1 FHEF C=C[C@](C)(O)[C@H](O)C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)OC 2356427065 MZBOLAWPGWZJPQ-AZUBXHIKSA-N 350.499 3.626 30 1 FHEF Cc1cc(C)cc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3c(O)cccc32)c1 102397572 XDIIRLSMFBFEGH-OCKHKDLRSA-N 365.385 3.721 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3cc[nH]n3)cc2)cc1 113410818 CXAGUOHAAFLABG-QGZVFWFLSA-N 373.456 3.569 30 1 FHEF CN(C)Cc1cccc(/C=N/Nc2ncnc3sc(C(C)(C)C)cc23)n1 45358072 LNWXQOGMNRICEK-LSHDLFTRSA-N 368.510 3.891 30 1 FHEF N#Cc1ccc(-n2c(SCC(=O)O)nc3ncccc32)c2ccccc12 2382216793 IXQDQVHANQTJJI-UHFFFAOYSA-N 360.398 3.622 30 1 FHEF C=CC[C@@]1([C@@H](C)Cc2ccc(OC)c(OC)c2)C=C2OCOC2=CC1=O 473119821 MQQNOFQCTPLNFI-QKKBWIMNSA-N 356.418 3.800 30 1 FHEF CCOC(=O)c1c(C)nc(O)c(C#N)c1-c1ccc(Br)cc1 653857016 LLCQJCLAICFMQO-UHFFFAOYSA-N 361.195 3.574 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cncnc12 587889390 VIQXERIDSSQCBO-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF FC(F)(F)c1nc(Cl)[nH]c2nc([C@@](F)(Cl)C(F)(F)F)nc1-2 587089991 JVJDZAFBLFDRDA-LURJTMIESA-N 357.016 3.900 30 1 FHEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894744 YFHZEDBCSBVPLO-UHFFFAOYSA-N 361.203 3.715 30 1 FHEF Cc1ncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccn12 587891333 YSQNNTNPKYOUJY-UHFFFAOYSA-N 372.255 3.660 30 1 FHEF C[C@](O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1 103256724 BEMCOBAYLGRGFI-QHCPKHFHSA-N 364.489 3.947 30 1 FHEF C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(C(F)(F)F)c1 2356298480 FSIMFKLEKGKCLR-XEZPLFJOSA-N 353.388 3.723 30 1 FHEF COC(=O)C1=CC(=O)C=C(C)CCC=C(C)C(=O)C[C@@H](C(C)C)C(=O)C1 2356503454 IJADVOYKPSKJHT-SFHVURJKSA-N 360.450 3.532 30 1 FHEF CCCCCC(=O)C=CC=CCCCCCCCC(=O)OC[C@@H](O)CO 2356503980 BABFYBAGZXSUDH-FQEVSTJZSA-N 368.514 3.875 30 1 FHEF Cc1ccc(C(=O)Nc2ccccc2C)cc1C#Cc1cnc2ccnn2c1 95588152 RRINNNNCYXUFKE-UHFFFAOYSA-N 366.424 3.998 30 1 FHEF N#Cc1ccc(C(=O)COc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1 653730154 BGQBAFLCXZZGML-UHFFFAOYSA-N 373.286 3.945 30 1 FHEF CN(C)c1ncc(/C=C2\COc3cc(Cl)cc(Cl)c3C2=O)cn1 653861080 APOSPQWHQSODCD-XCVCLJGOSA-N 350.205 3.508 30 1 FHEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)/C(=C\N(C)C)C(=O)c1ccccc12 962949179 PMMQSBQPSOMEMC-QDFQMUICSA-N 371.484 3.978 30 1 FHEF C/C(=N\NC(N)=S)c1ccc(-c2ccc(OC(=O)C(C)(C)C)cc2)cc1 1857636200 LNYFMQUDIRHLOL-LPYMAVHISA-N 369.490 3.862 30 1 FHEF CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1 95602660 JEBOKIFVNGCJKR-BHDDXSALSA-N 364.489 3.597 30 1 FHEF C=C(C)[C@@H]1Cc2c(ccc(O)c2O)[C@H]1CC(=O)c1ccc(O)cc1OC 221080695 YUFRMAIFQLLTCL-JKSUJKDBSA-N 354.402 3.917 30 1 FHEF CN[C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1 1772600176 PUGNZMCPLRURSU-OAHLLOKOSA-N 360.461 3.727 30 1 FHEF C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@H]3CC[C@](C)(O)[C@@]3(C)C[C@H](O)[C@@]12F 2356315442 ZVKKSLFHXTYQQE-PCWGVABSSA-N 350.474 3.578 30 1 FHEF CC=CC1=C[C@]2(OC)[C@H](C)[C@H](c3ccc4c(c3)OCO4)C[C@]2(OC)CC1=O 2356368566 MMNWCQHPSXQSTN-QGUZNEQPSA-N 370.445 3.784 30 1 FHEF CCC=CC(=O)NCCC1=CC(=O)c2nccc3c2c1nc1ccccc13 2356632945 VCHKQJYARVLKOR-UHFFFAOYSA-N 357.413 3.835 30 1 FHEF COC1=C[C@H](C(=O)NCc2ccccc2)[C@H](C)[C@@H](c2ccccc2)CC1=O 36381753 CLENLDMIXABYTO-UXPWSPDFSA-N 363.457 3.842 30 3 FHEF CC(=O)C1=CC[C@@H](c2ccc(C)o2)N(S(=O)(=O)c2ccc(C)cc2)C1 95566415 IEQKEUFULAPKJO-SFHVURJKSA-N 359.447 3.548 30 3 FHEF CCOC(=O)c1cc(/C(C)=N\OC(=O)c2ccc(C(C)(C)C)cc2)on1 12369780 VLPNMQCUFSPHPK-NDENLUEZSA-N 358.394 3.730 30 1 FHEF O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12 101028307 CIKCJNMFQABJAS-MFOYZWKCSA-N 355.777 3.896 30 1 FHEF COc1cc(/C=C/C(O)=C/C(=O)c2ccc(O)c(OC)c2)cc(OC)c1 103139783 VTKWGOLRAWEIRO-FTQKHDRASA-N 356.374 3.756 30 1 FHEF C=C1CCC[C@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC(=O)C1=C(OC)[C@H](O)OC1=O 166403205 ARZSPDUBNOFXAB-NRYURZACSA-N 362.466 3.520 30 1 FHEF CCCC#CC#C/C=C/C(=O)OC/C=C/c1cc(OC)c(OC)c(OC)c1 224899534 HVLQFFFGJMWZML-UIGAKZAYSA-N 368.429 3.632 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C=Cc1ccccc12 587828692 PKELLZWZBJYWSI-WLRWDXFRSA-N 372.237 3.962 30 1 FHEF COC(=O)C(=O)/C=C\c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905921 MWOMKPXPVSWDBV-FLIBITNWSA-N 354.789 3.504 30 1 FHEF CCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cccc(O)c1 653899364 HPUCKDSVPYPJKT-GOSISDBHSA-N 351.402 3.714 30 1 FHEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)cc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c3cc(OC)c(OC)c(OC)c3)OC2=CC1=O 2356349892 PZHIBMUJQYBPPA-YCRPNKLZSA-N 372.417 3.528 30 1 FHEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3O 28972661 IYUCSYOUMNJQMK-RGCKBSEOSA-N 360.494 3.668 30 1 FHEF CO[C@]12CC[C@@H](C(C(=O)c3ccccc3)=C1C(=O)c1ccccc1)[C@@H](O)C2 105503628 SPSBAJLBBLGQKG-STSQHVNTSA-N 362.425 3.609 30 1 FHEF C=CCSc1nc(C(=O)c2cccc3ccccc23)c(CC)c(=O)[nH]1 28635245 WIVKZPQXSIGSNI-UHFFFAOYSA-N 350.443 3.995 30 1 FHEF N#Cc1ccc(NC(=O)c2ccc(SC3CCCC3)nc2)c(C(=O)O)c1 28821802 FDGBPTYEOXHCCN-UHFFFAOYSA-N 367.430 3.938 30 1 FHEF CC1(C)[C@@H]2CC[C@H]3CC=C[C@H]4C(=O)C(CCC[C@H]5CCNC(N)=N5)=C(C2)[C@@]341 85549611 XBPMQMRRGAUBNS-DKQKVEKRSA-N 367.537 3.731 30 1 FHEF biogenic,in-vitro CCCCCCCCCCCCC(=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O 85584377 NTQWRCCBLDPDFL-WOJBJXKFSA-N 352.471 3.668 30 1 FHEF biogenic,in-vitro CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCCC1 140927109 GEDCABMRPNCGFN-QFIPXVFZSA-N 358.445 3.686 30 1 FHEF COC(=O)c1cc(C(F)(F)F)ncc1C#Cc1cc(Cl)ccc1OC 587914525 IFBCOKXPWNUHCY-UHFFFAOYSA-N 369.726 3.949 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(Br)cc1C(=O)O 587910540 GXEVSDDIYQGDDC-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF CC#CCCCCCCCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587956557 GARWNOQXUNRWEC-UHFFFAOYSA-N 361.511 3.720 30 1 FHEF N#CCOc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573849 UOQVCHUUDQATOO-UGKGYDQZSA-N 373.364 3.997 30 1 FHEF COc1ccc2ccc(=O)oc2c1C(=O)C(OC(=O)CC(C)C)=C(C)C 1857745557 AVDKEODIMOEVBI-UHFFFAOYSA-N 358.390 3.868 30 1 FHEF C=C1[C@H]2[C@@H](CO)[C@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1ccccc1)[C@@H]2OC 85546412 MKXQZCOZSZNNSY-KQSJJWDHSA-N 354.490 3.804 30 1 FHEF biogenic,in-vitro C=C1[C@H](O)[C@H](OC(C)=O)C[C@]2(C)[C@@H]1CCC(=C)[C@H]2CC(=O)c1ccoc1 199867232 OFNYKPBYAASVJA-YCXYWVQESA-N 358.434 3.694 30 1 FHEF C[C@@]12C=C[C@H]3CC(=NC(N)=S)C=C(CCCC4OCCO4)[C@]3(CC1)C2 377846054 XYZUMWZPCCNGOJ-BEVDRBHNSA-N 360.523 3.907 30 1 FHEF C=C(CC(=O)/C(C)=C/CC[C@]1(CO)O[C@H]1CC/C(C)=C\CO)C(C)C 523042045 DUJPVMUXBHRTDS-OCENMTRYSA-N 350.499 3.733 30 1 FHEF biogenic C#Cc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893955 LSLSQZPKHGTMCK-UHFFFAOYSA-N 360.215 3.824 30 1 FHEF C=C1C(=O)OC2=C(C)CCC=C(C)CC[C@@H]3O[C@]3(C)[C@H](OC(C)=O)C[C@H]12 2356793768 KSCKOQZTXWHUSS-IIMDRIAPSA-N 360.450 3.989 30 1 FHEF C[C@@H](C#N)[C@]1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21 49048909 NYWOWIJSARHKPP-PWJLMRLQSA-N 353.205 3.877 30 1 FHEF Cc1nn(-c2ccccn2)c2c1C(O)=C(/C=N/c1ccccc1C(=O)O)CC2 104705095 PYKVWBSUIIHNLZ-FSJBWODESA-N 374.400 3.892 30 1 FHEF CC(=O)OC[C@]1(O)C[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 256288646 FCHGRGOUMXZTFS-LUCGELGGSA-N 362.510 3.892 30 1 FHEF endogenous,in-man CC[C@@H](C)N1CC(=O)/C(=C(/O)c2cccc(Oc3ccccc3)c2)C1=O 103294481 CWGDLGSCZMOMFU-BVGIJJTOSA-N 351.402 3.958 30 1 FHEF C=C1CC[C@H](O)C(C)(C)[C@H]1CCC1=C[C@H](c2cc(O)ccc2O)OC1=O 2356819480 FCBRYGVFLPXTSC-UHOSZYNNSA-N 358.434 3.756 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ncc(Br)cc1[N+](=O)[O-] 587910720 PHDBQUAUCWJWAF-UHFFFAOYSA-N 367.586 3.814 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c[nH]c(=N)c(Br)c1C 587903293 NYJJSYNEWKGLMM-UHFFFAOYSA-N 351.631 3.627 30 1 FHEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(OC(F)F)cc1)[C@@H](C2)C3=O 587424795 VHGVQGKDIGATQR-MGPUTAFESA-N 371.339 3.853 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2(O)CC2)cc1 587883824 ZMFKDCBKEJSETN-UHFFFAOYSA-N 374.267 3.685 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc2c3c(c1)CCC(=O)N3CCC2 587907647 QLKGKKIUOKYZBR-UHFFFAOYSA-N 351.833 3.974 30 1 FHEF CCCCCCCCCC(=O)O[C@@H]1C[C@@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C 169351220 OPRZSKAJNDQYTR-NCXUSEDFSA-N 353.503 3.837 30 1 FHEF CC[C@@H](C)C(=O)Oc1c(O)cc(OC)c(C(=O)/C=C/c2ccccc2)c1O 59230704 ZYWRDXVAUPKYLO-OCHBPSSRSA-N 370.401 3.954 30 1 FHEF C=CCn1c(-c2ccc(OC)cc2COCOC)cc2ccccc2c1=O 72113166 GJVSGBYFJLHXSF-UHFFFAOYSA-N 365.429 3.984 30 1 FHEF COc1ccc(Oc2ncccc2/C(=N/O)N(C)Cc2cccnc2)cc1 72182424 GJUKYMBZNWXZMD-NMWGTECJSA-N 364.405 3.545 30 1 FHEF O=C(/C=C/c1coc2ccccc2c1=O)c1c(O)c2ccccc2oc1=O 103289377 WGOFWGYJPZJEDF-MDZDMXLPSA-N 360.321 3.501 30 1 FHEF C#CCNc1ccc(Cn2nc(-c3ccc(CO)o3)c3ccccc32)cc1 169322397 WFRDDUOHLJDEKK-UHFFFAOYSA-N 357.413 3.882 30 1 FHEF CC/C=C/C(=O)NCCC1=CC(=O)c2nccc3c2c1nc1ccccc13 238741010 VCHKQJYARVLKOR-FPYGCLRLSA-N 357.413 3.835 30 1 FHEF C/C(=C/CO)CC[C@@H]1O[C@]1(CO)CC/C=C(\C)C(=O)/C=C(\C)C(C)C 523042022 CDPZDLBKOHQMJN-ZVZZXKCUSA-N 350.499 3.733 30 1 FHEF biogenic CCn1nc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587879563 UVRAEIPPIYKWER-UHFFFAOYSA-N 364.276 3.537 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(OCC(=O)O)c(Cl)c1 587902212 OAKXICGINFFCFO-UHFFFAOYSA-N 351.185 3.865 30 1 FHEF Cc1ccnc(/C=N/NC(=S)NCCc2c[nH]c3ccc(Cl)cc23)c1 1857565378 OWBWJYQVEQJDQW-FOKLQQMPSA-N 371.897 3.565 30 1 FHEF CCC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OCC)cc(C#N)c21 71332794 YMPZBDYONMDQKD-FQEVSTJZSA-N 356.422 3.790 30 1 FHEF COc1ccc(-c2cc(-c3cccn3C)c(C#N)c3nnc(C)n23)cc1OC 103203274 VKHUYJNMRDEYCL-UHFFFAOYSA-N 373.416 3.599 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2ccc(C(=O)OC)cc2[nH]1 587228142 JLJBGKYRTXAKRD-UHFFFAOYSA-N 359.470 3.759 30 1 FHEF N#C[C@@H]1CSC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587374228 OSDSMVUINPNCAT-LWLIDHTLSA-N 355.390 3.516 30 1 FHEF O=CCCC[C@@]1(C2CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603458 OTJSWDUIKCYRHC-NQIIRXRSSA-N 352.386 3.872 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)cccc1F 587893619 ZPVZVHBXEMGVSY-UHFFFAOYSA-N 352.192 3.549 30 1 FHEF Cc1c(N)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894331 GBXUMABQALPAGL-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF N#Cc1ccccc1-c1ccc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)o1 962916009 WLHDRYCDOZMGPS-OXJNMPFZSA-N 362.360 3.646 30 1 FHEF O=C(CS)NCCCCNc1c(Cl)cc(Cl)c2cccnc12 1772620067 ADHBBMWJPPYKJI-UHFFFAOYSA-N 358.294 3.780 30 1 FHEF COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2ccc(F)cc2)cc1 40914741 JGVYVAACDQBCKG-SRZZPIQSSA-N 367.384 3.564 30 1 FHEF C=C1C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O1 198717131 CTSURZBMQUHOLJ-SFHVURJKSA-N 374.803 3.590 30 1 FHEF CC1=CC2(C=C(C)C1=O)N[C@H](C)Cc1ccc(F)c(Br)c12 587822906 NQKOLCFNGZSUSK-LLVKDONJSA-N 350.231 3.793 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(Br)cc(C)c1N 587910642 LSAHELRKTJTTQZ-UHFFFAOYSA-N 351.631 3.797 30 1 FHEF N#Cc1c(N)nc(Sc2ccc(O)cc2)c(C#N)c1-c1cccc(O)c1 28567245 MDEXFDZWJHSMHH-UHFFFAOYSA-N 360.398 3.637 30 1 FHEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1scc2c1CCCC2 26822983 SLUJPUPSDNCAIQ-UHFFFAOYSA-N 370.883 3.995 30 1 FHEF Oc1c(Br)cccc1C=NC[C@H]1CCCN2CCCC[C@@H]12 2356730519 NICFMMXVUWIJMR-CJNGLKHVSA-N 351.288 3.838 30 1 FHEF CC(=O)O[C@H]1C=CC(=O)C2=CCCC3(Oc4cccc5cccc(c45)O3)[C@H]21 2356829387 IXWSRRUXXCNCOB-PZJWPPBQSA-N 362.381 3.714 30 1 FHEF COc1ccc(C2=CC3=NOC(=O)[C@H]3[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 299824821 DVYJCNWIQCVAAV-HKUYNNGSSA-N 364.357 3.703 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1-n1cccn1 587899414 AOFNRAFQVQFGDY-UHFFFAOYSA-N 352.777 3.632 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2ccc(C(=O)N(C)C)cc2[nH]1 587228855 ZLMYHRLLGJFKQD-UHFFFAOYSA-N 372.513 3.674 30 1 FHEF C/C=C(/C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13328105 ZGQONWTUIANWFM-AVHYGJPMSA-N 370.401 3.638 30 1 FHEF CCCCC[C@@H](C=O)[C@H](/C=C/[C@@H](O)C/C=C\CCCC(=O)O)C(C)=O 169622117 KESUZKAIGAYGSL-LBONXFAWSA-N 352.471 3.705 30 1 FHEF CCCCCCC#Cc1ccc(-n2ncc(/C(C)=N/NC(=N)N)c2C)cc1 1857552772 ZNLPVJQFDPMVQX-PCLIKHOPSA-N 364.497 3.710 30 1 FHEF O=C1COc2cc(C#CCCN3CCC(Cc4ccccc4)CC3)ccc2N1 13813180 NMTXQGIIEZHTFS-UHFFFAOYSA-N 374.484 3.714 30 1 FHEF N#Cc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1-c1ccccc1 28819447 NNPSKYDQRIDOCC-UHFFFAOYSA-N 371.444 3.591 30 1 FHEF CO/N=C(/c1ccc(Cl)cc1)[C@@H](C)CN1CCN(c2ccccn2)CC1 36216692 RKKWMBWRDQJXBM-AEKNLGIRSA-N 372.900 3.544 30 1 FHEF CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O 101393876 VLZBNNUEXCARSV-JCMHNJIXSA-N 351.362 3.873 30 1 FHEF COc1ccc2cc3c(nc2c1)C1=C([Si](C)(C)C)C(=O)C[C@H]1C[C@@H]3O 198003580 LLFGZHHEIQWCBU-WBMJQRKESA-N 353.494 3.901 30 1 FHEF COc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1 299866693 WFHYZGGDTNGHJG-UHFFFAOYSA-N 373.408 3.867 30 1 FHEF O=C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351810 HFUUVHNPIPCGIE-IRLDBZIGSA-N 362.356 3.985 30 1 FHEF C#CCCCO[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587602456 XWWYRYIYWGSNAW-DXIQSLLYSA-N 364.397 3.685 30 1 FHEF CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2CC=C(C)[C@H]3CC(=O)C(C)=C3C[C@]12C 2356331180 YDMMAWOPEAEISR-XCTOGPPJSA-N 360.494 3.977 30 1 FHEF CC(=O)OCCCC[C@H](C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1 100033857 AYLXKTLSSDOULH-SFHVURJKSA-N 355.434 3.703 30 1 FHEF COc1ccc(-c2sc3cc(OC)c(OC)cc3c2C#CCO)cc1 61948065 ZZLCLRMXSLEBEV-UHFFFAOYSA-N 354.427 3.938 30 3 FHEF Cc1c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)n1C 587748945 BZKJZARKHKNNCZ-VVVCHXIZSA-N 362.246 3.730 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccncc2)N1 587779801 WCSMZOGXDARDKF-GTNSWQLSSA-N 360.230 3.675 30 1 FHEF CCOC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c(OCC)c1C#N 587875349 SNBZSGPZCHWNGS-UHFFFAOYSA-N 368.220 3.685 30 1 FHEF COc1ccccc1C1=CC(=O)C=C[C@]12NCCc1c2sc(C)c1C 963021477 JKUWJCWTEBCMJT-NRFANRHFSA-N 351.471 3.937 30 1 FHEF CC(=O)O[C@H]1C[C@@]23CNC(C)=C2CC[C@@H]3[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12 2356480515 GSNDZNARAOJCNA-JBTVTMNCSA-N 367.489 3.693 30 1 FHEF COc1ccc(Oc2ncccc2/C(=N/O)NCc2ccccc2F)cc1 72101876 MWWXPJUNXNYMTC-UHFFFAOYSA-N 367.380 3.947 30 1 FHEF COc1cc(/C(=N/N)c2csc(-c3ccccc3)n2)cc(OC)c1OC 72116663 LIBKINVTTFUBDS-XLNRJJMWSA-N 369.446 3.547 30 1 FHEF CC(C)CCn1c(Cn2c(=O)n(CC#N)c3ccccc32)nc2ccccc21 38142819 ZRFAKAZXPXDIGK-UHFFFAOYSA-N 373.460 3.771 30 1 FHEF C[C@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(O)=C(Cl)C3=O 14885636 HYQKZXWWDRNHTC-HXUWFJFHSA-N 368.772 3.854 30 1 FHEF biogenic COc1cccc([C@@H](O)C#CCOCc2ccc(SC)cc2)c1OC 82154930 FTJUSUKKUUMZNX-SFHVURJKSA-N 358.459 3.679 30 1 FHEF C=CCO[C@@H]1CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587357906 WNXXUFIAZOAZRL-SVFBPWRDSA-N 354.377 3.994 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cccc(OC(F)F)c1)O2 587384281 ZKPWALFULLEYQW-LJQANCHMSA-N 358.344 3.953 30 1 FHEF N#Cc1cc(F)ccc1-c1nc2cc(I)ccc2[nH]1 587158974 UGIUJEDFRFZHEI-UHFFFAOYSA-N 363.133 3.845 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc[nH]c2c1 587885243 CXAWWGHPBRKUTK-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF COc1cccc(-c2nc3sc4c(c3c(=O)n2CC#N)CCCC4)c1 3018227 SWSIJXSXSHQBEM-UHFFFAOYSA-N 351.431 3.536 30 1 FHEF NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1cccc2ccccc12 29040127 CSOHWCBHFNFCMC-UHFFFAOYSA-N 368.440 3.775 30 1 FHEF CCCCCCCCCCCCS(=O)(=O)NC[C@@H](O)c1cccnc1 95580462 ZDVRLDPRYNGFJY-LJQANCHMSA-N 370.559 3.955 30 1 FHEF O=C(CCCCc1ccn(Cc2ccc(Oc3ccccc3)cc2)n1)NO 205809538 TXZWBLJNJVYIGX-UHFFFAOYSA-N 365.433 3.942 30 1 FHEF COc1ccc(CCCc2nc3cc(Cl)nc(C#N)c3[nH]2)c(OC)c1 587928464 FQVWADNUJKAFKU-UHFFFAOYSA-N 356.813 3.675 30 1 FHEF C=C1C(=O)c2sccc2[C@H](c2ccc(OC)c(OC)c2)[C@@H]1COC(C)=O 61710691 PVXHLLQGGGFFSZ-QAPCUYQASA-N 372.442 3.829 30 3 FHEF COc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)[C@H]1O[C@H]1C(C)(C)O2 14615958 BMZJUVJQWXFIKC-RMQQFATJSA-N 352.386 3.908 30 1 FHEF COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(Sc1ccc(C)cc1)C2=O 95601735 FQLATHWCPVSIRO-UHFFFAOYSA-N 367.426 3.849 30 1 FHEF COc1cccc2c1CCC(=O)/C2=C/c1cc(OC)c(OC)c(OC)c1 103073917 KDDUUHJBECPCEH-MHWRWJLKSA-N 354.402 3.777 30 1 FHEF O=C(CCCCc1ccn(Cc2cccc(Nc3ccccc3)c2)n1)NO 299820891 JBDZGMLXHUPLPE-UHFFFAOYSA-N 364.449 3.893 30 1 FHEF N#CC[C@@]1(c2ccncc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588291 SFARLGBJQKHJIB-RXVVDRJESA-N 358.353 3.558 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccccn2)N1 587768368 CQMMDNPLEOVJLW-OMXAPOSASA-N 363.230 3.541 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1F 587894088 SGCFPMVMBCMQIE-UHFFFAOYSA-N 354.183 3.982 30 1 FHEF C=C(CC(=O)Nc1cc(F)ccc1F)C(=O)Nc1cc(F)ccc1F 1857562102 PXMIADHUAICFFN-UHFFFAOYSA-N 352.287 3.767 30 1 FHEF Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C\c1cccs1 8574660 VKVKLBBLGMJVQO-YVLHZVERSA-N 352.448 3.568 30 1 FHEF O=[N+]([O-])c1cccc(/C=N/CCCC/N=C/c2cccc([N+](=O)[O-])c2)c1 103175335 FYFMDWSRQXZRIG-IWGRKNQJSA-N 354.366 3.821 30 1 FHEF O=C(/C=C/c1cccc(OC[C@@H](O)CN2CCCCC2)c1)c1ccccc1 28891002 ROZJLNWCGKPALZ-IWGBCORSSA-N 365.473 3.808 30 1 FHEF C=C1[C@H]2CC=C(C)[C@@H]2[C@@H](O)[C@@H]([C@H](C)CC=CC(C)(C)O)C[C@H]1OC(C)=O 2356665242 ZEYWUXNXKNBVDB-LWVVLFNSSA-N 362.510 3.791 30 1 FHEF COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(-c2c[nH]cn2)cc1 95587916 VSGAQGCUPJIABI-CMDGGOBGSA-N 364.401 3.999 30 1 FHEF COc1ccc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc1F 653794144 YOSWHKJKROVCHH-KPKJPENVSA-N 358.365 3.683 30 1 FHEF C[C@H](c1ccccc1)N1CC(=O)C2=C(C1)OC(=N)[C@@H](C#N)[C@@H]2c1ccccc1 169728023 QBBREKCMHWZDRU-YWMUFLPLSA-N 371.440 3.817 30 1 FHEF C#Cc1cc(Oc2cnc(NC(=O)CCC)nc2N)c(C(C)C)cc1OC 202440098 VCKCGDGAFVBEIO-UHFFFAOYSA-N 368.437 3.703 30 1 FHEF C=CCOC(=O)N[C@@H](CC(C)C)C(C(=O)OC)=C(C)NCc1ccccc1 1857623157 WWXQZCXKUSKIQA-SFHVURJKSA-N 374.481 3.550 30 1 FHEF CC(C)N1CCc2c(sc(NC(=O)CCOc3ccccc3)c2C#N)C1 4087002 KVDYCIJREBPHBG-UHFFFAOYSA-N 369.490 3.794 30 1 FHEF O=C1C(Cl)=C(Nc2cccc(F)c2)C(=O)c2[nH]c(-c3ccncc3)nc21 40379946 SBOKKXKIODYQHR-UHFFFAOYSA-N 368.755 3.552 30 1 FHEF CCN(C)Cc1cccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)c1 40872524 GPYGXOUSPJRDRN-JMIUGGIZSA-N 353.418 3.772 30 1 FHEF COc1cccc(CN/C(=N\O)c2cccnc2OCC2CCCCC2)c1 72184853 PKEGXFQTEOUURW-UHFFFAOYSA-N 369.465 3.975 30 1 FHEF COc1cccc(/C=C2/C(=O)C[C@]3(c4cccc(O)c4)CCN(C)[C@@H]2C3)c1 100713389 VLVOHDGUYOEEQC-GCQMSHPHSA-N 363.457 3.789 30 1 FHEF C=C[C@]1(C)C[C@@H]2CC[C@]34O[C@]3(C=CC(=O)C4(C)C)[C@]2(C)[C@@H](OC(C)=O)C1 238779442 DMXMOCZWZYYLSM-SAWGIJKRSA-N 358.478 3.993 30 1 FHEF CC(=O)OC[C@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@H]2CC[C@H]1C3 256288664 FCHGRGOUMXZTFS-SAEBETIVSA-N 362.510 3.892 30 1 FHEF endogenous,in-man COc1ccc2c(C)c(CCc3nc4cccc(C#N)c4[nH]3)c(=O)oc2c1C 586918632 PFBUIOMIKHIRKM-UHFFFAOYSA-N 373.412 3.952 30 1 FHEF N#Cc1cc(O)cc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c1 587192270 XTUNCJMKYOOTFT-UHFFFAOYSA-N 350.122 3.848 30 1 FHEF Cc1ccccc1[C@]1(C=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587815394 MDQZIVDCCKWICJ-XIKOKIGWSA-N 362.242 3.873 30 1 FHEF COc1ccc(Cl)cc1C#Cc1[nH]nc2cc(Br)cnc12 587912056 FHXVQOXIETZSQF-UHFFFAOYSA-N 362.614 3.782 30 1 FHEF COc1cc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)cc(OC)c1OC 1857574026 NBGMGBHHJLPPOH-XBLVEGMJSA-N 368.433 3.723 30 1 FHEF CC(C)(C)c1ccc([C@@H]2c3ccccc3CCN2CCC(=O)NO)cc1 1857638892 VKWCRUROUCJUAM-OAQYLSRUSA-N 352.478 3.827 30 1 FHEF CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 29038457 BKIADFDXLKFQRT-CCKFTAQKSA-N 371.502 3.810 30 1 FHEF O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc(O)cc1 29061003 RFMSDYROYWEHJQ-ZROIWOOFSA-N 353.428 3.894 30 1 FHEF CCCCCCCC(=O)N[C@@H](c1ccccc1)[C@H](C)OP(=O)(O)O 43443143 FPDRUQTXTISTSU-WMLDXEAASA-N 357.387 3.702 30 1 FHEF C/C1=C\[C@@H](O)C(C)(C)CCC[C@]2(C)O[C@@H]2C[C@@H]1OC(=O)c1ccc(O)cc1 95665389 CQJZWOPZKMRYLL-UKCLPAMFSA-N 374.477 3.983 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(Cl)c1 587881906 FRTCQMXXQACIEP-UHFFFAOYSA-N 353.636 3.752 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)C(=O)O)cc1 587914313 AUNQREICKLCHAX-UHFFFAOYSA-N 352.720 3.805 30 1 FHEF O=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1ccncn1 13759492 GIMOAGBJOBZXRF-XQNSMLJCSA-N 367.327 3.519 30 1 FHEF COc1cccc(-n2ncc3c(N/N=C/c4ccc(C)cc4)ncnc32)c1 14946196 QRNLICFNSFQHBO-FOKLQQMPSA-N 358.405 3.579 30 1 FHEF COc1cc(/C=C/C(=O)/C=C/CCc2ccc(O)c(OC)c2)ccc1O 49068626 XPEBDTQSMMTYHF-AGLLBGTNSA-N 354.402 3.886 30 1 FHEF C[C@@H](C#N)c1cccc(-c2nc3cc(I)cnc3[nH]2)c1 587188731 VEMTVEKAMZZBIB-VIFPVBQESA-N 374.185 3.857 30 1 FHEF C=CCc1cccc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c12 587193265 GEXIIGBWQXTHBL-UHFFFAOYSA-N 363.461 3.811 30 1 FHEF C=C(C)[C@@H]1Oc2c(cc(C(C)=O)c(OC)c2OC)[C@H]1OC(=O)C(C)=CC 2356390331 YESBGCSSGBXNIK-DOTOQJQBSA-N 360.406 3.794 30 1 FHEF C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCc3ccccc3)[C@@H]2CC1 101693407 RRRZZDKVLBXNRY-VZPIZSJHSA-N 355.478 3.612 30 1 FHEF C=C1[C@H](O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1CCC(C)=CC(=O)OC 2356628092 GPQXIRVFAHARHD-CXBOPNHVSA-N 350.499 3.626 30 1 FHEF C=C(C)CC[C@@H](C)Nc1c(N)cccc1N1C(=O)c2cccnc2C1=O 26670208 SUJAFGICSLEYIJ-CYBMUJFWSA-N 350.422 3.621 30 1 FHEF C=CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2n1CC=C 40566069 WYZHFBGBNCQKIF-UHFFFAOYSA-N 362.389 3.963 30 1 FHEF C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)[C@H](OC(=O)c2ccc(O)cc2)C1 238778670 TUSFMTSATFETGD-CTLQDLOGSA-N 374.477 3.838 30 1 FHEF C#CCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1CC=C 587439505 KNIQEVCMAGGPFY-WZONZLPQSA-N 360.409 3.924 30 1 FHEF CCOc1cc2c(cc1O)/C(=N\OC)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 13763812 UEBKXOVVEDPLRF-JEWOCWDMSA-N 359.466 3.816 30 1 FHEF C=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1C3 238774958 MAGAPQZABYJRHE-OIIXWLRFSA-N 358.478 3.875 30 1 FHEF N[C@H]1C[C@H]1c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882317 UTGSEABYZKHRLZ-HKUYNNGSSA-N 373.283 3.518 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CC[C@@H]2O 587884416 KEKKBZQOILZHQY-IBGZPJMESA-N 374.267 3.683 30 1 FHEF C=C(CC(=O)[C@H](C)CCC[C@@]1(C)O[C@H]1CCC(=CCO)CO)C(C)C 2356660656 LECHPDAMCTWYFO-TYCQWZJGSA-N 352.515 3.813 30 1 FHEF N=C(N)c1cccc(/C=C2/CCCC/C(=C\c3cccc(C(=N)N)c3)C2=O)c1 13781056 PHAIUFIPJBFOPT-MJZABRMRSA-N 372.472 3.865 30 1 FHEF CCN1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1cccc(C(=O)O)c1 16931595 LZGMOZWHPZDNQS-SMFDUERQSA-N 368.414 3.714 30 1 FHEF C=C(C)COc1ccc2c(=O)c3cccc(CC(=O)OC)c3oc2c1C 27554804 PJDYIGQWQQFMLI-UHFFFAOYSA-N 352.386 3.925 30 1 FHEF Fc1cccc2c1CC[C@H](Cn1cncn1)/C2=N/OCc1ccccc1 40407074 DNIILOMKOTUYFX-UVPKWBSNSA-N 350.397 3.601 30 1 FHEF COC(=O)[C@H]1C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@H]12 49778013 ASSVIZYNXLMGSM-LTBCBRHQSA-N 360.450 3.538 30 1 FHEF biogenic,in-vitro C=C(CCc1c(C)cccc1C)[C@H](O)Cc1c(O)cc(C)c(C=O)c1O 66079438 UDTFJWUWPLROGX-HXUWFJFHSA-N 354.446 3.928 30 1 FHEF COc1cc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1O 103965228 GJEVBUBCMVFTND-GIJQJNRQSA-N 370.390 3.879 30 1 FHEF CN(Cc1ccc(C#N)cc1)C1CCN(Cc2cnc(Cl)s2)CC1 299864443 RFZMMQXMISPWAH-UHFFFAOYSA-N 360.914 3.765 30 1 FHEF N#Cc1nc(Cl)cc2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)[nH]c12 587108694 PGZPFOPDLLJKCF-UHFFFAOYSA-N 366.686 3.867 30 1 FHEF CS(=O)(=O)c1ccc2[nH]c(-c3cccc(OC(F)F)c3)c(C#N)c2c1 587649802 KVOSYQCEQZGLLQ-UHFFFAOYSA-N 362.357 3.711 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-n2nc(C)cc2C(=O)O)cc1 587906479 HKUJBYYXIGHTRK-UHFFFAOYSA-N 366.804 3.941 30 1 FHEF N#Cc1ccc(C2CCN(C(=O)Nc3cc(-c4ccccn4)[nH]n3)CC2)cc1 653784881 MBBCDJLCUZEAJB-UHFFFAOYSA-N 372.432 3.755 30 1 FHEF C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@H]1N 1857762401 QGTBUGUGBUAYKN-QGZVFWFLSA-N 369.428 3.827 30 1 FHEF C=CCC1=C/C(=C\Nc2ccc(N3CCOCC3)cc2)C=C(OCC)C1=O 103981214 NPRVZYMYAGIIHM-WUKNDPDISA-N 366.461 3.825 30 3 FHEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(OC(F)(F)F)cc1 2356299345 GYURYUPRUBDRRG-IPYPFGDCSA-N 369.387 3.603 30 1 FHEF COc1ccc(C2(O)C[C@@H]3CC[C@@H](C2)N3c2nc(C)cc(C)c2C#N)cc1 101835631 OQMOWRZUGVMVPN-ROUUACIJSA-N 363.461 3.598 30 1 FHEF COc1ccc(Oc2cc(/C(=N/O)NCc3cccs3)ccn2)cc1 72185283 WXTABDIBCDVWBE-UHFFFAOYSA-N 355.419 3.870 30 1 FHEF COc1ccc(Cl)cc1C#CC1=CC(=O)N(c2ccccc2Cl)C1=O 587911994 BDJVGQUQXAQUOM-UHFFFAOYSA-N 372.207 3.853 30 1 FHEF C=CCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350560 ZWMHZIRQIKPUJZ-FQEVSTJZSA-N 367.420 3.911 30 1 FHEF N[C@@H]1C[C@@H]1c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882318 UTGSEABYZKHRLZ-IEBWSBKVSA-N 373.283 3.518 30 1 FHEF Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893866 HYEBJXQLRRYUCQ-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF O=C1C=CN(Cc2ccncc2)C(=O)[C@@H]1Cc1ccc(Cl)cc1Cl 957589323 ILFVLCOTWNFWDH-OAHLLOKOSA-N 361.228 3.672 30 1 FHEF C=C(C)[C@]1(O)CCC2=C3O[C@@](C)(CCC2=O)[C@@H](OC(C)=O)CCC(C)=C[C@H]31 2356330824 RWBIECFPGSVNFV-QTPAZIJBSA-N 374.477 3.768 30 1 FHEF CCCCC[C@@H]1O[C@@H]1CC=CCCCCCCCC(=O)OC[C@@H](O)CO 2356426680 FYCPUPBOVLIBDH-SLFFLAALSA-N 370.530 3.908 30 1 FHEF C=C1C=CO[C@H]1OC(=O)C=C(C)CCC=C(C)C[C@@]1(OC)C=C(C)C(=O)O1 2356495311 OKSRMFTZKNHFJD-SFTDATJTSA-N 374.433 3.865 30 1 FHEF COc1ccc(/C=C2\CCc3c(cc(OC)c(OC)c3OC)C2=O)cc1 653787762 VNDMJMSNQQFSGQ-SDNWHVSQSA-N 354.402 3.934 30 1 FHEF CCOC(=O)c1cc(Br)c2[nH]c(C#Cc3ccccc3)nc2c1 587953033 DLWGOIZJWIYOEY-UHFFFAOYSA-N 369.218 3.902 30 1 FHEF COc1ccc(-c2cc3nc(-c4ccc(F)cc4)c(C#N)c(N)n3n2)cc1 957653528 UWRYCCYWOVDUQN-UHFFFAOYSA-N 359.364 3.665 30 1 FHEF CC[C@H](C#N)[C@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962930878 WOGHEKNHOLDMDV-RFVSGWPVSA-N 366.417 3.548 30 1 FHEF C[C@@]1(C(F)(F)F)C=C(/C(S)=N\CCC#N)c2cc([N+](=O)[O-])ccc2O1 26386703 SQOSTQAIAPBACI-AWEZNQCLSA-N 371.340 3.934 30 1 FHEF CC(C)=CCC/C(C)=C/[C@H]1C[C@](C)(O)[C@H](CC2=C(O)CC[C@H](O)C2=O)O1 238746803 XGLAPBBTLVEMKF-RIJWSAHBSA-N 364.482 3.514 30 1 FHEF N#Cc1cccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12 587019374 YPUHURDNUDCSLB-UHFFFAOYSA-N 374.425 3.920 30 1 FHEF N#Cc1ccc(OCc2nc3c(Cl)c(Br)cnc3[nH]2)cc1 587191682 UZSLYWYVZQQOSM-UHFFFAOYSA-N 363.602 3.824 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2cc(OC)c(OC)cc2[nH]1 587228850 ZKKWLNNZGDLTKC-UHFFFAOYSA-N 361.486 3.989 30 1 FHEF N#Cc1nc(Cl)cc2nc(-c3cc([N+](=O)[O-])ccc3N3CCCC3)[nH]c12 587268674 BCLUBTWGBSNVHL-UHFFFAOYSA-N 368.784 3.658 30 1 FHEF Cn1cccc1[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574467 BBQRLIDCDHJBJV-RXVVDRJESA-N 360.369 3.501 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(=O)C=C2Cl)N1 587703067 FKPQNSVNANMTMR-VXJOIVPMSA-N 356.622 3.579 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N)c(C#N)c2)N1 587751210 WWTKFQYDKATPQP-XLFHBGCDSA-N 360.230 3.666 30 1 FHEF COC(=O)c1cc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)[nH]n1 587906777 SEMQNSJJNGFUHL-UHFFFAOYSA-N 366.804 3.925 30 1 FHEF CC1=C(c2ccccc2)C2=NC3=C(C(=O)CCC3)[C@@H](c3cccnc3)N2N1 104028044 PNPRAGIWTZQECM-OAQYLSRUSA-N 356.429 3.793 30 3 FHEF O=C1N(C/C(O)=N/CCC2=CCCCC2)CCN1Cc1ccc(F)cc1 4931514 UYTFDIQYAGLIBH-UHFFFAOYSA-N 359.445 3.910 30 1 FHEF C=C1CC[C@H](O)C(C)(C)[C@H]1CCC1=C[C@@H](c2cc(O)ccc2O)OC1=O 2356819481 FCBRYGVFLPXTSC-WDSOQIARSA-N 358.434 3.756 30 1 FHEF CSCCN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72119602 YWIBBOKVRTWVKI-AWEZNQCLSA-N 372.412 3.556 30 1 FHEF C=C(C)[C@@H](Cc1c(OC)cc(OC)c2ccc(=O)oc12)OC(=O)CC(C)C 14618094 VKLOXDKDHIKQPG-MRXNPFEDSA-N 374.433 3.887 30 1 FHEF biogenic N#Cc1ncc(-c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)cn1 224755397 MQSKZYDUHUYIDF-UHFFFAOYSA-N 368.375 3.861 30 1 FHEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](O)[C@H]12 238789534 JKQFUJQGYGIBAN-ZDYDJCCXSA-N 374.477 3.790 30 1 FHEF CCOc1ccc(C(=O)CS/C(N)=N\c2ccccc2)cc1[N+](=O)[O-] 68583927 MQTICDZZUVMQFK-UHFFFAOYSA-N 359.407 3.556 30 1 FHEF biogenic CN(C)CCOc1ccc(/C=C/C(=O)c2c(O)ccc3c2SCO3)cc1 299822515 CXNSHSBVDCAEPM-VMPITWQZSA-N 371.458 3.671 30 1 FHEF COc1ccc([C@]2(C[C@H](C)C#N)CC(=O)c3cc(C)cc(N)c3O2)cc1 587386122 IHXWMWHFNVXAAP-QKKBWIMNSA-N 350.418 3.996 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnn(CC(=O)O)c2)cc1 587906351 BIMOTUMBOACQHL-UHFFFAOYSA-N 366.804 3.697 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)ncc1[N+](=O)[O-] 587910637 LIWQBQOUNNMCPH-UHFFFAOYSA-N 367.586 3.814 30 1 FHEF COc1ccc(Cc2nc3cc(C#N)cc(Br)c3[nH]2)c(F)c1 587148403 FZZMWPXQHWZHPL-UHFFFAOYSA-N 360.186 3.936 30 1 FHEF O=C[C@H](Cc1ccccc1)NC(=O)c1ccccc1C#Cc1ccccc1 13441380 GAKMLZIIDRDDBP-QFIPXVFZSA-N 353.421 3.626 30 1 FHEF CC1=C[C@@H](O)C(C)(C)CCC[C@]2(C)O[C@@H]2C[C@@H]1OC(=O)c1ccc(O)cc1 1857742890 CQJZWOPZKMRYLL-JYLXEMOASA-N 374.477 3.983 30 1 FHEF O/N=C(\NC[C@H]1CCCO1)c1ccc(Oc2ccc3ccccc3c2)nc1 72186324 ABSMMRHQUXVLGU-LJQANCHMSA-N 363.417 3.932 30 1 FHEF CC(=O)O[C@@H]1C[C@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]2CC[C@@H]3C[C@]21[C@@H]1O[C@]13C 100780495 YSPZBZPFWJQSQN-OKQRZJFPSA-N 362.510 3.701 30 1 FHEF endogenous,in-man O=C1N[C@H](c2cncc(C#Cc3ccncc3)c2)[C@@H](c2ccc(F)cc2)O1 139924265 OXKGAMRDQMRBHC-WOJBJXKFSA-N 359.360 3.538 30 1 FHEF N#CCc1cccc(-c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)c1 221391032 AAAZZMUJUOJDHZ-UHFFFAOYSA-N 369.428 3.708 30 1 FHEF COC(=O)c1c(CC#Cc2cc(Cl)ccc2OC)cccc1[N+](=O)[O-] 587898346 JDERVTKXHQNFCN-UHFFFAOYSA-N 359.765 3.638 30 1 FHEF COCCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C=O 587903907 USWHEILTNBOIGP-UHFFFAOYSA-N 358.821 3.976 30 1 FHEF Cn1cc(-c2ccc3c(c2)CC/C3=N/O)c(-c2ccc3c(cnn3C)c2)n1 100411286 NENZYDCQHVOYQA-CLCOLTQESA-N 357.417 3.765 30 1 FHEF CC(=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@H]3O)C(=O)O 2356720254 VBPRIRXBMCHFDW-FBQDUUAQSA-N 360.450 3.537 30 1 FHEF COc1ccc(OCCCCCC/N=C(\NC#N)Nc2ccncc2)cc1 26835420 GJYVWGPYAJKPFD-UHFFFAOYSA-N 367.453 3.568 30 1 FHEF CN(Cc1cccnc1)/C(=N\O)c1ccnc(Oc2cccc(F)c2)c1 72183546 QFEOGYXFXSKINW-NMWGTECJSA-N 352.369 3.676 30 1 FHEF CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1cccc(C)c1 43439787 QNRNMXNUAYTXRB-MRXNPFEDSA-N 357.387 3.622 30 1 FHEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCC2)[C@@H](CO)N1C(=O)C1CCCC1 95668695 UOHJVHJUWULEOE-PWRODBHTSA-N 350.462 3.623 30 1 FHEF COc1cc(/C=C/C(=O)c2c(OC)cc(OC)cc2OC)cc(OC)c1 299866721 WKIXDGPCHAPHAZ-VOTSOKGWSA-N 358.390 3.626 30 1 FHEF COc1ccccc1[C@H]1CC=CC(=O)[C@@]12C(=O)N(c1ccccc1)N=C2C 653737421 VBZOGVRZFGNJFJ-GCJKJVERSA-N 360.413 3.717 30 1 FHEF COc1cc2c3c(c1)O[C@@](C)(c1cccc(CCC=O)c1F)[C@@H](C2)C3=O 587425741 GZPLSXLWFOYAFP-KKSFZXQISA-N 354.377 3.629 30 1 FHEF CC1(C)OB(c2ccc3c4c2N(CC4)[C@@]32C=COc3ccccc32)OC1(C)C 963159635 QTXVHYZPUQIAGY-QHCPKHFHSA-N 373.261 3.512 30 1 FHEF CC(C)CCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 13572650 FFRJRVNKSZLOCM-BBTUJRGHSA-N 354.555 3.884 30 1 FHEF C=CCOc1cc2oc(-c3ccc(OC)cc3)cc(=O)c2c(OC)c1C=O 169354123 JIQRKYXQYSAVGO-UHFFFAOYSA-N 366.369 3.855 30 1 FHEF C=C[C@@H]1CN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2C[C@@H]1CCOC(C)=O 2356333777 VUUACRJZBMDYES-SIFCLUCFSA-N 354.450 3.548 30 1 FHEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCC2)[C@@H](CO)N1C(=O)NC1CCCC1 95866791 RJHZBFZEBLQHQJ-PWRODBHTSA-N 365.477 3.558 30 1 FHEF C=CCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OC)c1OC 587443335 OROHQZSBLWMCCM-IIBYNOLFSA-N 366.413 3.930 30 1 FHEF N#C[C@@H]1CSC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587374222 OSDSMVUINPNCAT-JLBUNGTFSA-N 355.390 3.516 30 1 FHEF C#CCCC[C@@H]1CCC(=O)C[C@@]12N[C@H](C)Cc1c(OC)ccc(OC)c12 963637609 SYBMPBPBEQOMFO-XCGNWRKASA-N 355.478 3.606 30 1 FHEF CCOc1ccc(Cl)c([C@H]2C[C@H]2NC(=O)Nc2ccc(C#N)cn2)c1F 5845250 XPCJVVJMITVUDR-WCQYABFASA-N 374.803 3.822 30 1 FHEF CC[C@@H](C)/C=C(C)/C=C\C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O 208874236 YELFBSBOFKWHSL-SOKYJCIBSA-N 369.417 3.895 30 1 FHEF C/C(=N/NC(=N)N)c1sc(-c2ccc(C#Cc3ccccc3)cc2)nc1C 1857608120 XQOJLJZPAFIILP-MYYYXRDXSA-N 373.485 3.725 30 1 FHEF COc1cc(-c2cnc3c(N4CCC(C#N)CC4)snc3c2)ccc1N 1857748755 OPFYWQJCBJYMBV-UHFFFAOYSA-N 365.462 3.689 30 1 FHEF COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O 4391771 ZCMJTMRUBOCGSY-XYOKQWHBSA-N 358.390 3.713 30 1 FHEF CCCCCCOc1ccc(N(CC(=O)O)C(=O)[C@H](C)CS)cc1 28263534 CCTIQPYYLLIQPU-CQSZACIVSA-N 353.484 3.629 30 1 FHEF COc1ccc2nc3c(cc2c1)[C@H](O)C[C@H]1CC(=O)C([Si](C)(C)C)=C31 198163626 GPLFVGIGKBFDJY-BLLLJJGKSA-N 353.494 3.901 30 1 FHEF O=C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351801 HFUUVHNPIPCGIE-IFMALSPDSA-N 362.356 3.985 30 1 FHEF C#CCOc1c(Cl)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587375333 LCXWLTDTBVDCSB-QGZVFWFLSA-N 371.820 3.958 30 1 FHEF COc1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2[C@@H](C)C#N)cc1 587650738 SGJBTZOLXNTULI-LBPRGKRZSA-N 354.431 3.874 30 1 FHEF N#Cc1ccc(NC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772624567 FRJMJEGDBSCIBR-UHFFFAOYSA-N 357.421 3.616 30 1 FHEF C=C(C)CCc1c(OC)cc2cc3c(c(O)c2c1O)C(=O)C[C@](C)(O)C3 2356653053 YYGFHPIOUBPDHP-OAQYLSRUSA-N 356.418 3.648 30 1 FHEF CC(C)=CC[C@](C)(OC(=O)C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356773846 KBRPSBNVJCZENX-NRFANRHFSA-N 372.417 3.717 30 1 FHEF CNC(=O)/C(=N/OC)c1cc(C(F)(F)F)ccc1Oc1ccccc1 103184526 IMQRTKFUGQAPMD-PXLXIMEGSA-N 352.312 3.594 30 1 FHEF CC(=Nc1cccc(=N)[nH]1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356873270 ZDXFHDOQMHSSGH-UHFFFAOYSA-N 370.412 3.645 30 1 FHEF Cc1ccc(/C(=N/O)N(C)Cc2ccco2)c(OCc2ccccc2F)n1 72184540 CWOFOPLDMSMCQR-NMWGTECJSA-N 369.396 3.969 30 1 FHEF C=C1CC[C@]2(NC=O)[C@@H](C)CC[C@@H]3[C@@H](C)C[C@@H](CC(C)(C)NC=O)[C@H]1[C@H]32 73197822 XYQAYAIOMHLNAM-XQOOQLJESA-N 360.542 3.670 30 1 FHEF O=C(NO)c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1 299823981 DDGIZMVSUKBZPG-UHFFFAOYSA-N 359.385 3.523 30 1 FHEF Cc1ccc(C(=O)/C=C\c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 587965099 GXOPCEBHGCCCRX-KTKRTIGZSA-N 360.461 3.519 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(OC)c(Br)c1 587902833 BQFVLXOACSIQHS-UHFFFAOYSA-N 352.615 3.915 30 1 FHEF COc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cn1 586909828 JFZYSKCOHUONEO-HXUWFJFHSA-N 357.454 3.616 30 1 FHEF CCOC(=O)c1ncn2cccc(C#Cc3cc(Cl)ccc3OC)c12 587912881 QGSCJAMWOMBOBY-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF Cc1cccc2c1[C@](C)(CS)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862934 KNVZBPBOWDFQBU-KUHUBIRLSA-N 365.495 3.777 30 1 FHEF COc1ccccc1CCc1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N 200841469 PVVSSFROPZPSNJ-UHFFFAOYSA-N 362.385 3.547 30 1 FHEF C[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1 101594299 XAPJBRQABYEJOX-BFIPOCKSSA-N 371.510 3.896 30 1 FHEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2Oc2ccccc2)C1 1857590977 OMTVDQRDMIGVPD-GNFOSXPUSA-N 368.433 3.626 30 1 FHEF C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]45O[C@]4(C)C(=O)[C@H](C#N)C[C@]5(C)[C@H]3CC[C@@]21C 4215822 VOPNDTFUMCWVME-PBDUVLNGSA-N 357.494 3.620 30 1 FHEF C=C(C)CCc1c(OC)cc2cc3c(c(O)c2c1O)C(=O)C[C@@](C)(O)C3 238750530 YYGFHPIOUBPDHP-NRFANRHFSA-N 356.418 3.648 30 1 FHEF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H]3O[C@H](CC#N)C[C@@H]31)CC2=O 587470354 SRIAZGFNVAKNIE-ZSHSRKOISA-N 355.434 3.920 30 1 FHEF N#Cc1cc(Br)c2[nH]c(/C=C3\OC(=O)c4ccccc43)nc2c1 586906103 JHIOYKUTSWSHEQ-AUWJEWJLSA-N 366.174 3.866 30 1 FHEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S 587895573 GBEAWYQQMFLEEE-UHFFFAOYSA-N 365.285 3.575 30 1 FHEF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587095250 ZPVQNCSKHPEESV-YFKPBYRVSA-N 357.229 3.850 30 1 FHEF C=CC[C@]12C[C@@H](OC)C(=O)C=C1O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C 13108145 KFMNCNJSZCXIMA-SRXWUYEGSA-N 358.434 3.845 30 3 FHEF CC=C(C)C(=O)OCc1c2c(c(OC)c3occ(C)c13)C(=O)[C@@H]1O[C@@H]1[C@@H]2C 2356635629 FBZSDKQMXBAROQ-JSZUHDFRSA-N 370.401 3.826 30 1 FHEF C/N=C1\S/C(=C\c2cc(C)n(-c3cc(C)ccc3OC)c2C)C(=O)N1C 73141224 ABOPFQCYXIJSPV-GTQPVGENSA-N 369.490 3.943 30 1 FHEF COC[C@H](C)N/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1 72183390 YOAFDUXZMYXPQQ-AWEZNQCLSA-N 351.406 3.787 30 1 FHEF CCCCCCCCCCNC[C@@H](O)c1ccc(O)c(C(=O)OC)c1 49605563 GZYYNKBSBDADDG-LJQANCHMSA-N 351.487 3.943 30 1 FHEF C=C[C@@]1(C)C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@]23C=CC(=O)C4(C)C)C1 85696125 DMXMOCZWZYYLSM-LKTUSTNOSA-N 358.478 3.993 30 1 FHEF biogenic,in-vitro CC(=O)O[C@@H]1C[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]2CC[C@H]3C[C@]21[C@H]1O[C@]31C 257709138 YSPZBZPFWJQSQN-VKZZAUCUSA-N 362.510 3.701 30 1 FHEF endogenous,in-man CCOC(=O)C(=O)C1=C(O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]2C1 299810340 SPOIWIUASOJGFS-IRMTXWDGSA-N 370.445 3.803 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2nc(S)n[nH]2)cc1 587918586 AOBBPIQELWBFSM-UHFFFAOYSA-N 371.849 3.734 30 1 FHEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cn(CC)nc1C)CC2=O 587474746 HMUMKHPZJVLEBL-FQEVSTJZSA-N 353.422 3.644 30 1 FHEF COc1ccc([C@]2(C[C@@H](C)C#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587428967 RMHNUQRAEXROJM-XJDIIYGHSA-N 363.413 3.896 30 1 FHEF Cc1c(N)cc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894005 OCSRPYKJUUBBOB-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cccc(OC(F)F)c1)O2 587384280 ZKPWALFULLEYQW-IBGZPJMESA-N 358.344 3.953 30 1 FHEF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 586915298 CHBSXCVISRRPED-CWTRNNRKSA-N 366.808 3.699 30 1 FHEF CSc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897835 XISOCVOARRKNOG-UHFFFAOYSA-N 371.314 3.882 30 1 FHEF C=CCn1c(O)c2ccc(C(=O)N=NC(=O)c3ccc(F)cc3)cc2c1O 1779851386 ZXDNXHDUTKYILE-UHFFFAOYSA-N 367.336 3.810 30 1 FHEF Cc1[nH]c(=NCc2ccc(/C=C/C(=O)NO)cc2)cc2c1[nH]c1ccccc12 1857559319 YKMSDZOIPPSUEU-ZHACJKMWSA-N 372.428 3.577 30 1 FHEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOc1ccccc1O 1857605653 YHVWMNZYQFSKAC-DSTKQXLTSA-N 360.494 3.903 30 1 FHEF CN(C)Cc1ccc(-c2cc(C#N)c(NCc3ccco3)n3cnnc23)cc1 1857628279 WNDBBGOJEJCHGT-UHFFFAOYSA-N 372.432 3.535 30 1 FHEF C=C1[C@H]2CC[C@]3(C)[C@H](O)C(=O)C(=C(C)[C@@H]23)CC[C@@H](C)CC[C@H]1OC(C)=O 2356425606 PBVURGRQJAHXEA-TWZNUJSNSA-N 360.494 3.977 30 1 FHEF C=CCO[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]12 2356818882 DXIKKZYSWIUQQT-RTWAWAEBSA-N 374.440 3.595 30 1 FHEF O/N=C(\NC[C@H]1CCCO1)c1ccc(Oc2cccc3ccccc23)nc1 72185500 KLAZZLFPDSLRKJ-QGZVFWFLSA-N 363.417 3.932 30 1 FHEF C[C@@H](CCC[C@@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)CC3)C(=O)O 238773185 ODMZDQKUHYGKKN-ZRXLEYOVSA-N 362.466 3.617 30 1 FHEF CCc1cnc(N2[C@H](C#N)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2CO)s1 95898317 DBBLKINRPPNEJI-HSALFYBXSA-N 365.502 3.570 30 1 FHEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(OC)=CC(=O)c2ccccc21 587476173 DZXWRPKOXPCJIM-JOCHJYFZSA-N 364.397 3.932 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)nc1Br 587910784 SCKFJPDQESOLDM-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF CN=c1cc(-c2cscc2C#Cc2cc(Cl)ccc2OC)nc[nH]1 587920526 HBCMVTGZCXBSKK-UHFFFAOYSA-N 355.850 3.731 30 1 FHEF NC1(c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CC1 587879147 KRWIUFYTYGPTBJ-UHFFFAOYSA-N 373.283 3.652 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(N2C[C@@H](C#N)CC2=O)cc1 587907459 MKVYVEMVLGRBKR-OAHLLOKOSA-N 350.805 3.625 30 1 FHEF N#Cc1ccccc1OCc1cn(-c2ccc(C#N)c(C(F)(F)F)c2)nn1 1772585866 CVEXSPQZLCYUHY-UHFFFAOYSA-N 369.306 3.608 30 1 FHEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(COC(C)=O)[C@H]2[C@@H](O)C[C@H]1C3 2356387429 STKATYQLPUCIPH-WMPVMQJRSA-N 360.494 3.668 30 1 FHEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)ccc1OC 103992368 HKNHPIWQDVRUOU-ONZPZFSWSA-N 357.406 3.685 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C[C@@H]1O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C 2356470850 FRJUAHMCMUPARH-JTMTTYTKSA-N 358.434 3.845 30 1 FHEF C=CCc1cccc2nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c12 587193941 JGZKQFYJPIXLSX-INIZCTEOSA-N 358.486 3.809 30 1 FHEF Cc1ccc(NC2=C(Cl)C(=O)c3nc(C(F)(F)F)[nH]c3C2=O)cc1 27183643 LXDVXBNYDAWPDH-UHFFFAOYSA-N 355.703 3.678 30 1 FHEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC/C(=C/CO)CO 26578478 ZNVMCCVYWCQYIP-UUFFFZIQSA-N 350.499 3.630 30 1 FHEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)n2nc(C)cc2C)cc1 72102998 OGINIVIUHJZHDD-PYCFMQQDSA-N 352.394 3.688 30 1 FHEF CC[C@H](C)Nc1ncc(C(=O)N(C)CC(C)C)c(-c2ccc(C#N)cc2)n1 82159972 LGNZDBGXKBGFNH-HNNXBMFYSA-N 365.481 3.954 30 1 FHEF CC(C)[C@H](C#N)[C@@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186540 UJJWRXSNHYXYDU-CHIMOYNISA-N 360.763 3.795 30 1 FHEF CC(C)c1nn(C)c2c1[C@@H](c1ccc(-c3ccc(C#N)cn3)cc1)NCC2 962922423 WYYAYJPBSTXVQM-JOCHJYFZSA-N 357.461 3.712 30 1 FHEF COc1ccc2c(c1OC)[C@]1(CCCC3=C1C[C@H](CC#N)O3)N(C)[C@@H](C)C2 962628263 HCVIGPGHYPSYGT-KHJUTWJGSA-N 368.477 3.916 30 1 FHEF O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1cccc2ccccc12 1857755727 ASXKCMGAHWYFBH-BOPFTXTBSA-N 360.325 3.846 30 1 FHEF N#Cc1nc(Cl)cc2nc([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c12 587078842 CAGOKUUQUKJISP-NSHDSACASA-N 371.231 3.860 30 1 FHEF CCO/C=C(/C(C)=O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587798995 QUYGGTGEHCHOLC-JGUUILEOSA-N 370.262 3.847 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(OC)cnn(C2CCCCC2)c1=O 587912074 FQJJGJVHNDBORQ-UHFFFAOYSA-N 372.852 3.819 30 1 FHEF Cn1c(-c2cnc(NC(=O)c3cccc(C#N)c3)s2)nc2ccccc21 653808464 XSQPRYDEYGCIAC-UHFFFAOYSA-N 359.414 3.821 30 1 FHEF C=C(C(=O)O)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)CCC=CC)[C@@H]2C 2356735132 XTLWKIPRGWJGEX-MWUWBQKZSA-N 358.434 3.623 30 1 FHEF CC=NOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 2356831379 JONPJLWSLSMAKC-SCSAIBSYSA-N 371.102 3.570 30 1 FHEF COC1=C2C(C)(C)CCC[C@]2(C)c2c(O)c3c(c(O)c2C1=O)C[C@H](C)O3 13430842 FBDAERVDYDGZHU-CHNSCGDPSA-N 358.434 3.986 30 1 FHEF biogenic C=CCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13740804 QXZLBNXXSDDTEZ-QGZVFWFLSA-N 370.401 3.638 30 1 FHEF biogenic C=CCc1c(OC(C)=O)c2cccnc2n(-c2cccc(Cl)c2)c1=O 26256089 MWHZDKOQVXMPCE-UHFFFAOYSA-N 354.793 3.693 30 1 FHEF Cc1cccc(-n2nc(C)c(/C=N/C(=O)NCCc3ccccc3)c2O)c1 104695640 RJQNIKRUAAAJJN-OEAKJJBVSA-N 362.433 3.566 30 1 FHEF COc1cc2c3c(c1)O[C@H](c1cccn1-c1cccc(C#N)c1)[C@@H](C2)C3=O 587430413 HUIIOYBGMLLGCF-JTSKRJEESA-N 356.381 3.846 30 1 FHEF CCn1cc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)c(C)n1 587623549 WEXMMVPARFFIME-UHFFFAOYSA-N 369.226 3.870 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1F 587896644 VQZROGAZLMYUIH-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc2c(cnn2Cc2cccnc2)c1 587910397 YRUHVHVOHFAJNP-UHFFFAOYSA-N 374.831 3.936 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(I)cn1 587917424 JNIUSPRUWBPNKS-UHFFFAOYSA-N 369.589 3.748 30 1 FHEF CCOC(=O)[C@@H]1C(=O)C=C(NCCc2ccccc2)C[C@H]1c1ccccc1 101706546 AFMKEASAROHZSR-UNMCSNQZSA-N 363.457 3.639 30 1 FHEF COC(=O)[C@]1(C)CC(=O)C=C2C1=CC[C@H](C)[C@@]2(C)CC(=O)c1ccoc1 169378398 TWTOVEROIIRYEO-JDORSLCVSA-N 356.418 3.903 30 1 FHEF N#CCOc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587568385 CCPDQXWSMMZGTP-UGKGYDQZSA-N 373.364 3.997 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(CC(=O)N2CCCC2)c1 587904366 JVMVPVSZSNDFFI-UHFFFAOYSA-N 353.849 3.913 30 1 FHEF COC(=O)[C@]1(C)CC[C@@H]2[C@](C=O)(CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]32C)C1 2356504006 BRJKRSBJVXFRHE-NULLKMHESA-N 350.499 3.748 30 1 FHEF O=[N+]([O-])c1cc(/C(O)=N/Cc2ccc(F)cc2)ccc1NC[C@H]1CCCO1 4660508 NULXUGBIDZVNQZ-MRXNPFEDSA-N 373.384 3.830 30 1 FHEF O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)c2[nH]c(-c3ccncc3)nc21 26166190 VZPGQJHHJZNNLR-UHFFFAOYSA-N 368.755 3.552 30 1 FHEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC 58608508 TZUGIFAYWNNSAO-PGPZVQDBSA-N 366.461 3.593 30 1 FHEF C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(Cl)=C(O)C3=O 13603681 LTWBQTKGRSVOPR-FQEVSTJZSA-N 368.772 3.854 30 1 FHEF biogenic COc1ccc(N/C=C\C(=O)c2c(OC)cc(OC)cc2OC)c(OC)c1 84741630 XARDDDYRPYROEY-HJWRWDBZSA-N 373.405 3.538 30 1 FHEF C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1cc2c(C(=O)O)coc2c(C)c1[C@@H]3C(=O)O 96913552 BFGDXTPDNVNFIQ-LJQHDNKASA-N 368.385 3.566 30 1 FHEF C/N=C1/S/C(=C/c2cc(C)n(-c3cc(C)ccc3OC)c2C)C(=O)N1C 263590410 ABOPFQCYXIJSPV-DRJFBDSASA-N 369.490 3.943 30 3 FHEF C#CCOc1ccc(-c2nc3cc(I)ccc3[nH]2)cc1 587564884 YLNFINYGYOKULP-UHFFFAOYSA-N 374.181 3.847 30 1 FHEF N#Cc1cc2nc(-c3n[nH]c4cc(OC(F)(F)F)ccc34)[nH]c2cc1C#N 587126907 IEQRACSCKUJKIT-UHFFFAOYSA-N 368.278 3.748 30 1 FHEF CC(C)(C)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[nH]1 587890840 WQLLBBBVXHHDDU-UHFFFAOYSA-N 364.276 3.724 30 1 FHEF N#C[C@@H](C(=O)Nc1ccc(C#Cc2ccc(Cl)cc2)cc1)C(=O)C1CC1 13760298 LKRKCGWQWTYKLX-LJQANCHMSA-N 362.816 3.797 30 1 FHEF CCS(=O)(=O)c1ccc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2c1 587965590 NPZXHNGCLVPDGF-KHPPLWFESA-N 354.431 3.561 30 1 FHEF N#Cc1cccnc1NCc1cccc(-c2nc3cccc(C#N)c3[nH]2)c1 587230467 KUHIZNAIEDPUPW-UHFFFAOYSA-N 350.385 3.980 30 1 FHEF COc1ccc2c(c1)[C@@H](c1ccc(C#N)cc1[N+](=O)[O-])N(C(C)C)CC2 962085987 CHUZGKMIQAIYPS-HXUWFJFHSA-N 351.406 3.831 30 1 FHEF O=C1C(O)=C([C@@H](Nc2ccccn2)c2ccccc2O)C(=O)c2ccccc21 1857608782 IDDCLCISZLPNQP-IBGZPJMESA-N 372.380 3.832 30 1 FHEF CCC/C(C)=N/Nc1nc2ccccc2c(=O)n1-c1cccc(OC)c1 103296769 PYQIGLKFKOKZQB-HYARGMPZSA-N 350.422 3.982 30 1 FHEF CNC(=O)/C(=N/OC)c1ccccc1COc1cc(Cl)ccc1Cl 103193759 JHSIGAZLNDQWFO-LTGZKZEYSA-N 367.232 3.669 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C=C1O[C@@H](Cc1ccc3c(c1)OCO3)[C@H]2C 2356423987 NCVHFCDNGBVWBR-GQNMWPQZSA-N 354.402 3.552 30 1 FHEF Cc1cccc2oc(=O)c3c(c12)OC(C)(C)[C@]3(C)CC(=O)[C@@H]1OC1(C)C 2356490889 YSIRSWUYXWUCIM-LAUBAEHRSA-N 356.418 3.667 30 1 FHEF C=C(O)O[C@@H]1C[C@H](C)[C@]23C=CC(=O)[C@]2(C)[C@H](OC(=O)C(C)C)C(C)(C)[C@H]13 2356784409 OMCNUAZNXLCETR-XNWFZBGRSA-N 362.466 3.796 30 1 FHEF COc1cc(OC)cc([C@@H]2C3=C(CCC3=O)Nc3cc4c(cc32)OCO4)c1 40423216 HNUWBBUNIHGRQG-FQEVSTJZSA-N 365.385 3.607 30 1 FHEF C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1sccc1C 45350785 RRIXMDDCPQUWIO-UHFFFAOYSA-N 373.474 3.750 30 1 FHEF COC(=O)[C@@]1(C)CCC[C@]2(C)C3=C(C(=O)C[C@@H]12)[C@@H](C)/C(=C/C(=O)O)CC3 238755961 MXBJRQDLEDJIBA-UNICYNNYSA-N 360.450 3.682 30 1 FHEF CCO/C=C(/C(C)=O)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598044 SVPWQPXGWBKPPV-MFSFNIDZSA-N 368.385 3.622 30 1 FHEF CC(C)c1n[nH]cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880620 USHVUAYXGFGFCZ-UHFFFAOYSA-N 350.249 3.550 30 1 FHEF CCOC(=O)C(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587915334 LBVBISFUTSWIJQ-UHFFFAOYSA-N 360.768 3.633 30 1 FHEF COc1ccc(Cl)cc1C#Cc1csc([C@@H](NC2CC2)C(=O)O)c1 587918755 HNXIHBXTDWOZJC-QGZVFWFLSA-N 361.850 3.688 30 1 FHEF COc1cc2c3c(c1)O[C@H](c1cccn1-c1ccccc1C#N)[C@@H](C2)C3=O 587432219 VCARLNOTNMDPBT-AOMKIAJQSA-N 356.381 3.846 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](O)C=C(C)CC[C@@H]12 2356464981 VZFHEYSZOLTWDN-MXEMCNAFSA-N 374.477 3.790 30 1 FHEF CCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O 38158614 AFHBJHZWUKBVNT-UHFFFAOYSA-N 374.351 3.689 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C)N2CCNCC2)cc1 587906116 RGLAFJXQDHAYCH-MRXNPFEDSA-N 354.881 3.715 30 1 FHEF C=CCOC(=O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353617 RJWNVRPSDLVSCH-FPOVZHCZSA-N 370.376 3.768 30 1 FHEF C=CCn1c(-c2ccccc2Cl)nn([C@@H]2CC[C@H]3OC[C@@H]2O3)c1=S 4580486 NSQTYYBKUNIREJ-ILXRZTDVSA-N 363.870 3.997 30 1 FHEF CCCCCCCCc1cccc(NC[C@H](N)CCP(=O)(O)O)c1 38152239 IOUZDCFTAPUCET-QGZVFWFLSA-N 356.447 3.897 30 1 FHEF CCCCCCC/C=C/C(=O)CCCCCCCC(=O)NC[C@H](O)CO 66073937 OAASRXFSUUIZIK-IXDOJHRFSA-N 369.546 3.672 30 1 FHEF N#CC1(n2cc([C@H](CC3CCCCC3)NC(=O)c3ccsc3)nn2)CC1 72316562 NLSRYULANODVOO-INIZCTEOSA-N 369.494 3.794 30 1 FHEF Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(N)=O)cc1 73296366 CKVDWHPYDSGXOE-UHFFFAOYSA-N 364.836 3.704 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C#N)ccc1Br)O2 587379022 ZRAOVHBDRTXBHH-MRXNPFEDSA-N 357.207 3.918 30 1 FHEF C=CCN1C(=O)[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2ccccc21 587479077 AWEVDYMWTUZZPL-JOCHJYFZSA-N 363.413 3.738 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C2CCOCC2)N1 587732065 KKWDAQDWOWKOLJ-PIGZYNQJSA-N 367.262 3.658 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(N2CCOCC2)c(Cl)c1 587909713 ZRCRJTUKFWDKBA-UHFFFAOYSA-N 363.244 3.633 30 1 FHEF COc1cc2c(cc1O)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O 653873841 ZEAXIVSYMLISJH-YBFXNURJSA-N 363.457 3.978 30 1 FHEF CC(=O)O[C@@H]1CC[C@]2(C)C(CCc3ccoc3)=C(C)C(=O)[C@@H](O)[C@@H]2C1(C)C 2356606626 WURVHQYPIFSXKQ-JWUVWSEFSA-N 374.477 3.847 30 1 FHEF CC(=O)OCC1=C2C=C3C(=O)C(O)=C(C(C)C)[C@]3(C)CC[C@@]2(C)CC[C@@H]1O 2356858340 SYXVMJQEQXBCIE-MTNREXPMSA-N 374.477 3.784 30 1 FHEF N#Cc1ccc(N(CCSc2ccc(O)c(Cl)c2)n2cnnc2)cc1 473135130 FUZZXMBEAOCHIU-UHFFFAOYSA-N 371.853 3.571 30 1 FHEF CC(C)(C)OC(=O)c1c(C[C@H](O)CC#N)[nH]c2ccc(F)c(Cl)c12 587630864 ROYJFYPLGMRIKC-SECBINFHSA-N 352.793 3.733 30 1 FHEF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 586915296 CHBSXCVISRRPED-BLVKFPJESA-N 366.808 3.699 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C=Cc1ccccc12 587828688 PKELLZWZBJYWSI-JEOXALJRSA-N 372.237 3.962 30 1 FHEF CC1=C(CSC(=S)NCc2ccccn2)C(=O)c2ccccc2C1=O 1857751973 FMLZVVZQJNTBIR-UHFFFAOYSA-N 368.483 3.585 30 1 FHEF O=c1[nH]c2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2o1 13813177 XSDFIKYRYXOSHQ-UHFFFAOYSA-N 360.457 3.817 30 1 FHEF O=C1NCC/C(=N\Nc2ccc(Cl)nc2)c2c1[nH]c1ccc(Cl)cc21 70460238 AJJULCJOLNMJMJ-ZMOGYAJESA-N 374.231 3.819 30 1 FHEF COCCN(/C(=N\O)c1ccc(C)nc1Oc1ccc(F)cc1)C(C)C 72180681 HEGZXNHVKSPXSB-PYCFMQQDSA-N 361.417 3.814 30 1 FHEF COC(=O)[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@H]12 100077587 RNEHPGKHMXYLIX-LTBCBRHQSA-N 360.450 3.538 30 1 FHEF biogenic,in-vitro COc1ccc(-c2cc(-c3cccs3)n(C(C)=O)c(=O)c2C#N)cc1 103203270 HTAYPFUVBLLLRJ-UHFFFAOYSA-N 350.399 3.784 30 1 FHEF CCCCOc1cc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)ccn1 113411367 BUHXMOUXAUGTNF-KRWDZBQOSA-N 350.462 3.727 30 1 FHEF CCCCCCCCCCC[C@H]1N=C(N)N=C(CCCO)[C@H]1C(=O)OC 169693173 JFLPMSHPXZVXQQ-AEFFLSMTSA-N 367.534 3.607 30 1 FHEF COc1ccc(F)cc1C1=C(c2ccccc2)C2(C=CC(=O)C=C2)OC1=O 299823774 UTNLPOUCHMYDQA-UHFFFAOYSA-N 362.356 3.736 30 1 FHEF CC(=O)[C@H](CCC#N)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587733528 OGJKTRDIKKIJHZ-ANTHHZPCSA-N 367.262 3.847 30 1 FHEF CC(=O)[C@H](CCC#N)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587733530 OGJKTRDIKKIJHZ-SIMVJXQJSA-N 367.262 3.847 30 1 FHEF C#CCN[C@@H]1CCOc2ccc(C#Cc3cc(Cl)ccc3OC)cc21 587909442 WKWMCKWGPWUAOY-LJQANCHMSA-N 351.833 3.795 30 1 FHEF CC(C)c1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2c(C#N)cnn2c1=O 1857544330 JXUNYBRBNFLMEX-UHFFFAOYSA-N 362.311 3.583 30 1 FHEF COc1ccc(C2(C#N)CCC(c3nnn[nH]3)CC2)cc1OC1CCCC1 13778891 FZMJDIXZELIWHE-UHFFFAOYSA-N 367.453 3.649 30 1 FHEF CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(C)c1 38147635 JBGZQAPZRJHZNZ-FCDQGJHFSA-N 372.900 3.606 30 1 FHEF C=C(C(=O)CC)[C@@H]1[C@@H]2[C@](C)(C(=O)[C@@H]1C)[C@@]2(C)c1oc(OC)c(C)c(=O)c1C 166010455 AUWLGXGUAWEKFF-DFJIGERPSA-N 372.461 3.529 30 1 FHEF CC1=CC(=O)[C@@H](c2nc3cccc4c3c(c2C)-c2ccccc2C4=O)C(=O)O1 587207664 UXAQRZFPSSDCKV-FQEVSTJZSA-N 369.376 3.868 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc2c(c1)COC2 587877166 XCWPEJOIRXLONT-UHFFFAOYSA-N 374.267 3.928 30 1 FHEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2[nH]ncc12 587888082 CINCOSRPVWTLPM-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccccc1Cc1ccc(O)nn1 587901459 DJBRPBAWIRCHED-UHFFFAOYSA-N 350.805 3.835 30 1 FHEF COc1ccc2c(c1OC)[C@](C)(c1ccc(OCC#N)cc1)N(C)[C@@H](C)C2 962620342 HDROVESLPQKZTM-NYHFZMIOSA-N 366.461 3.746 30 1 FHEF C=CC[C@@]1([C@H](C)Cc2ccc3c(c2)OCO3)C=C(OC)C(OC)=CC1=O 13311439 HPQGCXZCNINQHZ-SZNDQCEHSA-N 356.418 3.800 30 1 FHEF biogenic O=C(/C=C/c1cc2ccccc2[nH]c1=O)/C=C/c1cc2ccccc2[nH]c1=O 84739603 YLYMNHSJPWVJGC-WGDLNXRISA-N 368.392 3.665 30 1 FHEF CCCCS(=O)(=O)N[C@@H](c1nc2cc(C#N)cc(Cl)c2[nH]1)C(C)C 586932693 ITFKMXANKXPULF-CQSZACIVSA-N 368.890 3.505 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)NCC2 587884445 LDZMBGBMVFOVSL-UHFFFAOYSA-N 359.256 3.672 30 1 FHEF N#Cc1cccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c12 587162699 YFTOHOHHHCVIAY-UHFFFAOYSA-N 352.760 3.534 30 1 FHEF N#Cc1nc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c2nc1C#N 587124894 NEPHZEHBIMBUAP-UTCJRWHESA-N 372.335 3.879 30 1 FHEF CCCn1c(O)nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1=O 587908958 MZXZXEGSTXMCBN-UHFFFAOYSA-N 368.820 3.574 30 1 FHEF Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2Cc1ccc(C#N)cc1 6917800 JAOJRIHWMUQRDW-UHFFFAOYSA-N 354.413 3.630 30 1 FHEF C=CC[C@]1(CN(C)C)CC/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 17198837 WJYCZWCUKFAECS-RBNQXFGJSA-N 359.466 3.583 30 1 FHEF Cc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1 1911574965 RSSJHIYPARROEH-UHFFFAOYSA-N 370.387 3.826 30 1 FHEF CC(=O)O[C@]12C=C(C)C(=O)C1=C[C@@]1(C)CC[C@@H](O1)C(C)(C)CC[C@@H](C)C2=O 2356434841 GOQWCTFIXBWPPB-CMEPALEVSA-N 374.477 3.707 30 1 FHEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC(=CCO)CO 2356625089 ZNVMCCVYWCQYIP-YXYSEUPNSA-N 350.499 3.630 30 1 FHEF CNC[C@@H](C)CCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1 2356357155 HFPIGPKLBNLZJZ-INIZCTEOSA-N 361.482 3.748 30 1 FHEF O=C1CCCC2=C1[C@@H](c1ccc(F)cc1Cl)N=C(c1cccnc1)N2 45352431 NIGQGEYWZYKTOF-GOSISDBHSA-N 355.800 3.972 30 1 FHEF Cc1c(N2C(=O)N(C)[C@@](C)(c3ccc(O)cc3)C2=O)ccc(C#N)c1Cl 43176167 DHNVIOVMLPOGJM-IBGZPJMESA-N 369.808 3.540 30 1 FHEF N#Cc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)c1 96273033 XSPHDAGQCCKCGZ-UHFFFAOYSA-N 369.449 3.613 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccnc(Br)c1C=O 587913402 STGIPKUTYHNGFE-UHFFFAOYSA-N 350.599 3.718 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ncc(Br)cc1C(=O)O 587910519 FPPLKXQMNURMMA-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF O=C1C2=C(c3ccccc31)[C@H](c1ccccc1Cl)N1C(=O)CSC1=N2 5809403 DFVHLAYCCFORGR-KRWDZBQOSA-N 366.829 3.934 30 1 FHEF N#C[C@@H](C(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)C1CC1 169714932 VMPYCTXJHYSIRH-QGZVFWFLSA-N 366.804 3.628 30 1 FHEF C[C@@H]1Cc2ccccc2N1C(=O)CO/N=C\c1ccc(OC(F)F)cc1 6266395 XNPYSDIFMOBGRF-MYSNOUKZSA-N 360.360 3.616 30 1 FHEF COc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O 1857543456 OMYFIIAHAPRCDY-MLPAPPSSSA-N 364.220 3.888 30 1 FHEF CC[C@@H](C)C(=O)C1=C(O)[C@@H](CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C1=O 5424423 VISQWZWNDCYFMY-VTJXTGGHSA-N 362.466 3.625 30 1 FHEF in-man CCOc1ccc(Cl)c([C@@H]2C[C@H]2NC(=O)Nc2ccc(C#N)cn2)c1F 5845244 XPCJVVJMITVUDR-DGCLKSJQSA-N 374.803 3.822 30 1 FHEF CCCCCCCCCC(=O)Nc1ccc([C@@H](O)P(=O)(O)O)cc1 72106494 OCMPGAODELMABA-KRWDZBQOSA-N 357.387 3.934 30 1 FHEF CCCCCCCCCCCCC(=O)[C@]1(O)C(=O)C=C[C@H]1OC(C)=O 85584381 NTQWRCCBLDPDFL-UXHICEINSA-N 352.471 3.668 30 1 FHEF biogenic C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@@H]1c2cc4c(cc2O[C@H]31)OCO4 85665228 JDLWWTGCAJYSSZ-LRAJWGHMSA-N 350.370 3.905 30 1 FHEF biogenic CCCCC/C=C\C[C@@H](C(C)=O)[C@@H](C=O)/C=C/[C@@H](O)CCCC(=O)O 169622134 HFMAGYDCADKGBI-GQGWQZIRSA-N 352.471 3.705 30 1 FHEF OCc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586910124 LZGOKPONZLBJQS-NRFANRHFSA-N 356.466 3.705 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(C(F)(F)F)c(C(=O)O)c1 587915312 VCYKKDPFVWDDBC-UHFFFAOYSA-N 355.699 3.860 30 1 FHEF CCN1CCN(c2ccc(/C=C3/Cc4cc(OC)ccc4C3=O)cc2)CC1 1772577241 DYXJQSLWABWNKT-RGEXLXHISA-N 362.473 3.660 30 1 FHEF CC(=O)C1=C(C)OC[C@@H]2[C@H]1C[C@H]1c3c(c4ccccc4n3C)C[C@H]2N1C 2356387883 KNCXWZHFOQYNMD-QOJCHSLYSA-N 350.462 3.605 30 1 FHEF CC(=O)OC/C=C1\CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C 254047902 SUFJHQFIKDZJAJ-CBMMCOACSA-N 372.505 3.979 30 3 FHEF CC(=CCCC(C)=CCCC(C)=CC[C@]12O[C@H]1[C@H](O)C(C)=CC2=O)CO 2356343511 QJQOZQGLFNQSKQ-BHIFYINESA-N 360.494 3.796 30 1 FHEF N#CCCCn1c(O)c(/N=N/C(=O)[C@H](O)c2ccccc2)c2ccccc21 101927034 HBXDKWHLKWRDJO-KGNHYALCSA-N 362.389 3.995 30 1 FHEF OCCCCCCCCCCCCC=CC#CC=COC[C@H](O)CO 2356446877 RFZGOGUSGPXHFK-OAQYLSRUSA-N 352.515 3.713 30 1 FHEF C#CCN1C(=O)[C@]2(O[C@@H](C)CC3=CCC[C@@H]32)c2c(Br)cccc21 66156473 SEYCMLJRBHWYAJ-PTAUBWNISA-N 372.262 3.769 30 1 FHEF C=C1CC[C@H]2[C@](C)(COC(C)=O)CCC[C@@]2(C=O)[C@@H]1CCC1=CCOC1=O 137932683 WYONPMFSPVLPSA-XMGTWHOFSA-N 374.477 3.771 30 1 FHEF O=C(C[n+]1ccccc1)Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1 49583047 XDUNVLHCQAWISQ-UHFFFAOYSA-O 366.828 3.519 30 1 FHEF C#CCNC[C@H](O)COc1ccc(-c2cc(Cl)cc(Cl)c2)cc1 96934644 YNAMKLZAAMZOQS-KRWDZBQOSA-N 350.245 3.623 30 1 FHEF CCCCOC1=C(OCCCC)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587400835 RQJCGTZWMFEWJB-OAQYLSRUSA-N 373.449 3.709 30 1 FHEF C=C(Br)CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875662 ZAEYJNYCQMNGKF-UHFFFAOYSA-N 361.066 3.954 30 1 FHEF COc1cc([C@H](O)[C@H]2CCCC3=CC(=O)CC[C@@]32C)cc(OC)c1OC 169346262 WMYJJHVDABWXST-PBEJRMEISA-N 360.450 3.842 30 1 FHEF CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(Cl)c(Cl)c1 103192219 ZMAVMMFFDMRCFA-LTGZKZEYSA-N 367.232 3.669 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OP(=O)(O)O 2356844546 NWJXKHVJFGAOMY-WXJALIKYSA-N 368.410 3.996 30 1 FHEF CC(C)[C@@H](NC(=O)c1cc(Cl)ccc1F)C(=O)c1ccc(C#N)cc1 84688689 LNRZVKYAWMXAPS-QGZVFWFLSA-N 358.800 3.988 30 1 FHEF CC(=O)[C@H](CCC#N)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587734209 RDUNSNBYFVIJLL-ANTHHZPCSA-N 367.262 3.847 30 1 FHEF C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2c1cc2c(C(=O)O)coc2c(C)c1[C@H]3C(=O)O 2356595314 BFGDXTPDNVNFIQ-VBGDYPAJSA-N 368.385 3.566 30 1 FHEF C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2[C@@H](OC(C)=O)[C@H]1CC3=O 2356665500 IZSBFHPJUCBKRO-MHBZZDHISA-N 358.478 3.875 30 1 FHEF C=C(C)CC=C[C@@H]1O[C@](C)(CC(=C)[C@H](C)C[C@H](O)C[C@@H](O)CO)C[C@@H]1C 2356779485 SYQIFDIGMSUBBN-GOVIEYFISA-N 366.542 3.769 30 1 FHEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCOCC2)cc1C 72183973 FBTBWTJCQMJMIA-UZYVYHOESA-N 373.478 3.681 30 1 FHEF N#C[C@@]1(CCCNCCc2ccc(O)cc2)CCCc2c(O)cccc21 45202402 CDZACSMABSXOID-QFIPXVFZSA-N 350.462 3.808 30 1 FHEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4[C@@H]4C[C@@H]4[C@@H]3[C@@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 261180665 WAORTEATHIIKSN-ULULGBRXSA-N 352.474 3.916 30 1 FHEF COC(=O)[C@@H]1CCC[C@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963186051 FVYUBOFVSOOHPU-XJUOHMSHSA-N 360.457 3.978 30 1 FHEF CC[C@H](c1ccc(Cl)c(Cl)c1)n1c(C#N)c(C(N)=O)[nH]c1=S 28356577 HYYGHDFGZDCVGK-SNVBAGLBSA-N 355.250 3.822 30 1 FHEF OCCCCCCCCCCCC/C=C\C#C/C=C\OC[C@@H](O)CO 96336434 RFZGOGUSGPXHFK-ROGWRQAOSA-N 352.515 3.713 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(OC(=O)c2cnn(C)c2)c1 587905557 ZKXPRVOFMAYADN-UHFFFAOYSA-N 366.804 3.701 30 1 FHEF CNc1c([N+](=O)[O-])cc(C#Cc2cc(Cl)ccc2OC)c(F)c1F 587914822 HUMFEUJTQOULNB-UHFFFAOYSA-N 352.724 3.977 30 1 FHEF CCCCOc1cc(OC[C@H]2CO2)cc2oc3c(OC)cccc3c(=O)c12 1772632373 JJKHFJLDWDSQBC-AWEZNQCLSA-N 370.401 3.911 30 1 FHEF CCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 1910130 IQKXBKDHCXQKLM-MSOLQXFVSA-N 362.470 3.953 30 1 FHEF C=CC[C@@]12C[C@@H](OC)C(=O)C=C1O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C 13372786 OMGCRXDVHRMBJV-CKIIPLENSA-N 372.417 3.566 30 1 FHEF O=C(Nc1ccc(/C=C2\NC(=O)c3ccccc3C2=O)cc1)c1ccccc1 13817076 KFOMNEIRRVJHKI-ZHZULCJRSA-N 368.392 3.906 30 1 FHEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 19314908 CZBKXTICPVTYIO-FDCFBWIESA-N 372.377 3.672 30 1 FHEF COC1=C[C@]2(C=CC1=O)C[C@H](C)[C@H](C)Cc1cc3c(c(OC)c12)OCO3 85759109 HNPONWCHSOUHHO-BHVCSQLQSA-N 356.418 3.549 30 1 FHEF biogenic Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 96928421 IGZRBPKGKADYLT-UHFFFAOYSA-N 354.406 3.867 30 1 FHEF C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1ccc(Cl)cc1 100706591 JYQLMMZLYQBVBK-KAECEXQPSA-N 373.796 3.751 30 1 FHEF CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H]3O[C@@]32C)[C@@](C=O)(CCc2ccoc2)[C@@H]1C 103549401 YLZPJQVMLYKGIB-DOHUHWCYSA-N 374.477 3.943 30 1 FHEF biogenic,in-vitro C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@]4(CCC(=O)O4)[C@@]34CO[C@H](C4)[C@]12F 299810323 SAKSIVSPCSOXMD-VIHOIMEUSA-N 374.452 3.675 30 1 FHEF CO[C@@H]1Cc2sc(C=NO)cc2C2(CCN(Cc3ccccc3)CC2)O1 299815200 FMTCCIRAFKBDLT-IBGZPJMESA-N 372.490 3.593 30 1 FHEF Cc1cccc(C(=O)On2c(-c3ccccc3)nc3ccccc3c2=O)c1 299851422 GDDCNKAZDCJNGM-UHFFFAOYSA-N 356.381 3.641 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cccnc2n1 587889571 OBDHJBGMZQACIC-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF COC(=O)C1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2OC(=O)C(C)=C2CC1 2356441102 FVZTYMRKRHXWEQ-UEXGIBASSA-N 360.450 3.786 30 1 FHEF CC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](C=C(C)C(=O)OC)C2(C)C)CC1=O 2356583383 SHCRDCOTRILILT-KBAYOESNSA-N 360.450 3.545 30 1 FHEF C=C[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356618241 KIOFINGEIWYSNY-LSPDZXAXSA-N 374.521 3.625 30 1 FHEF CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(N(C)C)cc2)ON1 100540993 AGFPTODMWUNDSY-SFHVURJKSA-N 351.450 3.700 30 3 FHEF COc1ccc(-c2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c2C#N)cc1 1041073 HIFPGVJMJQKWMC-UHFFFAOYSA-N 352.781 3.714 30 1 FHEF C=CCN1C(=S)N[C@@H]2c3cc(Br)ccc3O[C@@]1(C)[C@@H]2C 3906867 XLYHITJOWOETTH-DVJZZOLTSA-N 353.285 3.611 30 1 FHEF C=CCO[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21 26494988 LUWATWUCYPDVDW-YUDIKBHMSA-N 360.494 3.809 30 1 FHEF CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)C2=CO1 33982692 ZFOBGKZKFOAYTR-VQZZLBIXSA-N 350.842 3.521 30 1 FHEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(O)cc2)C[C@@H]1c1ccccc1 40410468 LDRUXTSDAOIKIC-QUCCMNQESA-N 351.402 3.624 30 1 FHEF C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](OCC)CC[C@@](C)(O)[C@@H]2O1 40873169 USQVENVWDCVTMS-KVZHUKPDSA-N 366.542 3.699 30 1 FHEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@H](C)C(=O)C[C@H]4C)[C@H]3C[C@H]12 82051345 MIVSQBNBIGTKAZ-FSQISVHUSA-N 359.510 3.600 30 1 FHEF CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CCC(=O)O)cc1 95598305 YHRDKNCJARLDDZ-FQEVSTJZSA-N 364.486 3.947 30 1 FHEF COc1cc(/N=C/c2c(O)c3ccccc3oc2=O)c(OC)cc1Cl 96422833 OREZAORVBKIKOG-AWQFTUOYSA-N 359.765 3.920 30 1 FHEF CC(=O)Oc1ccc(/C=C/C(=O)CCc2ccccc2)cc1OC(C)=O 96906498 FBRSQWXDGGEUSX-FMIVXFBMSA-N 352.386 3.752 30 1 FHEF COc1cc(/C=N/c2c(C#N)ncn2Cc2ccccc2Cl)ccc1O 473111477 ZTYQPSJUCLDIJP-LSHDLFTRSA-N 366.808 3.921 30 1 FHEF CN(C)CCCNC(=O)c1ccc2cc(Oc3ccc(C#N)cc3)ccc2n1 584629267 CAYPBODNFKMIMN-UHFFFAOYSA-N 374.444 3.580 30 1 FHEF C=CCOc1c([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c(C)nn1C 587474379 CXJPYJDQMQDAOM-QGZVFWFLSA-N 356.422 3.658 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ncncc12 587888350 LIXIWYOPRMWDHE-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)csc1C=O 587896414 MWRUWSITHPFSMO-UHFFFAOYSA-N 366.269 3.886 30 1 FHEF O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1 1911584294 CXXIUJZSLPZZIM-UHFFFAOYSA-N 367.710 3.782 30 1 FHEF Cc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 26168016 YXCAQOGPTHOJDO-IQMFZBJNSA-N 354.409 3.970 30 1 FHEF COc1ccc([N+](=O)[O-])c(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c1 116760776 FYPYWIIJSKQRDW-KBXRYBNXSA-N 367.357 3.564 30 1 FHEF COC1=C2C(C)(C)CCC[C@@]2(C)c2c(c(O)c3cc(CO)oc3c2O)C1=O 2356552355 NACRXNVQZBIWKS-NRFANRHFSA-N 372.417 3.901 30 1 FHEF C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2[C@H](OC(C)=O)[C@H]1CC3=O 2356665501 IZSBFHPJUCBKRO-MNVSJNKLSA-N 358.478 3.875 30 1 FHEF N#Cc1cc(Cl)c2[nH]c(CCNC(=O)OCc3ccccc3)nc2c1 587228836 RXRRQTPEPMZKIB-UHFFFAOYSA-N 354.797 3.557 30 1 FHEF CCCc1sc(=N)[nH]c1-c1nc2cc(C#N)cc(Br)c2[nH]1 587013579 RNRQNODHZLEEGY-UHFFFAOYSA-N 362.256 3.686 30 1 FHEF Cc1cc(C#Cc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccc1[N+](=O)[O-] 587262035 LSWXSCFAEBHNMB-UHFFFAOYSA-N 357.272 3.501 30 1 FHEF O=C(/N=C1\N[C@@]2(CCCCO2)CCS1)c1ccc(Br)cc1 169316203 GEZLXLNNMGRRKW-OAHLLOKOSA-N 369.284 3.569 30 1 FHEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1ccc2ccoc2c1 3787131 SPCMDHYHPJKSJU-UHFFFAOYSA-N 350.783 3.801 30 1 FHEF CCCCCCCCCCCCNC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 64528264 AQAASXAXUUOAFW-VSZNYVQBSA-N 353.503 3.902 30 1 FHEF C=C(C)[C@H](O)CC/C(C)=C/COc1c(OC)cc(/C=C/CO)cc1OC 238764511 VRWJOXWNQZYZGC-IFKPDFOSSA-N 362.466 3.752 30 1 FHEF Brc1ccc(N/N=C(/N=Nc2nn[nH]n2)c2ccccc2)cc1 299846701 DAXFTEHLGLQKMU-BRAXBSALSA-N 371.202 3.520 30 1 FHEF C=C(C)[C@@H](O)Cc1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2 1857644902 MAEKLVMKQQLRRG-HNNXBMFYSA-N 370.401 3.651 30 1 FHEF COc1cc(/C=C/C=C\C(=O)CCc2ccc(O)c(OC)c2)ccc1O 90526282 QWMYYGNLMQEGNV-UZNMPDEFSA-N 354.402 3.886 30 1 FHEF CCN1CCC2(CC1)c1sc3nc(C)cc(C)c3c1OC(=N)[C@@H]2C#N 169691477 KLHIBNADZMDSDY-ZDUSSCGKSA-N 354.479 3.776 30 1 FHEF COC(=O)/C=C(/C)CC[C@@H]1[C@@H](C=O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C 238739303 NLFGWQYFQZMKDW-UVLONSTCSA-N 350.499 3.914 30 1 FHEF O=[N+]([O-])c1cncc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586909801 ILIGPFQTOJVCAB-SFHVURJKSA-N 372.425 3.516 30 1 FHEF C=CCn1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587760776 QPHJTRNGMLXDQC-HWPZZCPQSA-N 350.235 3.594 30 1 FHEF Cc1nc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897400 BHFBCMLCJZATAJ-UHFFFAOYSA-N 353.274 3.777 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(OCCNC(C)=O)c1 587904423 LREANICCQCRHRI-UHFFFAOYSA-N 357.837 3.572 30 1 FHEF N#Cc1ccccc1-c1ccc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)o1 962916005 WLHDRYCDOZMGPS-JXFKEZNVSA-N 362.360 3.646 30 1 FHEF C=C[C@@]1(C(C)(C)C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963144735 MCXRMCUVUDFVQE-XIKOKIGWSA-N 366.483 3.817 30 1 FHEF CN1CCc2c(Br)cccc2[C@@H]1c1cnc2ccc(C#N)cn12 963280809 PLLQZWOGNSQDJI-GOSISDBHSA-N 367.250 3.546 30 1 FHEF CCCCOc1cc(OC[C@@H]2CO2)cc2oc3c(OC)cccc3c(=O)c12 1772632374 JJKHFJLDWDSQBC-CQSZACIVSA-N 370.401 3.911 30 1 FHEF N#C/C(=N\Nc1cc(-c2ccccc2)n[nH]1)C(=O)c1c[nH]c2ccccc12 28714031 BLGVPQNIUFDMIU-HKOYGPOVSA-N 354.373 3.732 30 1 FHEF CC(C)[C@@H]1C=C[C@](C)(O)CCC[C@]2(C)O[C@H]2[C@H]1OC(=O)c1ccc(O)cc1 2356620286 MCAPPIGAISUYCT-WODKUCBQSA-N 374.477 3.838 30 1 FHEF O=C(NO)c1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1 1911570795 POQZOSIVILGXKN-UHFFFAOYSA-N 358.825 3.910 30 1 FHEF CC(=O)O[C@@H]1C[C@@]2(C)C(C)=CC(=O)C[C@@H]2[C@@](C)(CCC2=CC(=O)OC2)[C@@H]1C 85888292 MSVYSHCEMUVDJI-HRLOXLBDSA-N 374.477 3.769 30 1 FHEF Cc1ccc(C=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879952 MNUZJZCLWMJPPU-UHFFFAOYSA-N 360.240 3.825 30 1 FHEF CCOCCOc1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)cc1 202400092 UBOBFPPTQZLEGL-UHFFFAOYSA-N 350.374 3.616 30 1 FHEF CCCCCCCCCC(=O)N[C@H]1CCc2cc(S(N)(=O)=O)ccc21 44359168 SPSWDZHTRIEMAJ-SFHVURJKSA-N 366.527 3.578 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3cn[nH]c3)cc2)cc1 113411404 XDPOEGPXPFCEOT-KRWDZBQOSA-N 373.456 3.569 30 1 FHEF C=CCOc1c(OC)cccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442073 IGXQBVATOSUYCR-QRWLVFNGSA-N 352.386 3.757 30 1 FHEF CCOC(=O)c1c(C)[nH]c(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c1C 587649762 ZIOSYIPDLSXWCV-UHFFFAOYSA-N 352.350 3.736 30 1 FHEF CCOC(=O)c1cnn2c(C#Cc3cc(Cl)ccc3OC)cccc12 587912515 JIJKLZWUYARAIP-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF O=C1N[C@H](c2cncc(C#CC3CCOCC3)c2)[C@@H](c2cccc(F)c2)O1 1772654811 WFKCGVHRMKSZEI-WOJBJXKFSA-N 366.392 3.521 30 1 FHEF CCCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1 1857641567 AUKMYSFMGMRGAT-UHFFFAOYSA-N 365.470 3.701 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@](C)(O)CC(=O)O 2356408621 LCXMQGJXOTYBJT-TYIJSKFUSA-N 352.471 3.856 30 1 FHEF O=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cnccn1 13759497 KNSWOXORMWQLOT-XQNSMLJCSA-N 367.327 3.519 30 1 FHEF COc1ccc(/C=C/C(=O)c2c(OC)cccc2OC)c(OC)c1OC 29053031 XZFRDJPMEQWAOJ-PKNBQFBNSA-N 358.390 3.626 30 1 FHEF CCO/N=C(\CCN1CCN(c2ccc(OC)cc2)CC1)c1ccccc1 36476223 ZLAWFXLXUPPLDK-GHVJWSGMSA-N 367.493 3.648 30 1 FHEF CC(C)n1c(=O)n(Cc2nc3ccccc3n2CCC#N)c2ccccc21 38142841 QYOHCBXUANUHNF-UHFFFAOYSA-N 359.433 3.696 30 1 FHEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1cccc(Cl)c1 103171666 NIAQRYXCMJNYSJ-MNOULKQQSA-N 360.841 3.714 30 1 FHEF CC1(C)CC=C(c2cc(CCO)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 103285606 JMFAMIHAUCISAL-UHFFFAOYSA-N 364.449 3.662 30 1 FHEF C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 299847265 LGGPLLAADDMXIZ-SLAYPKMVSA-N 366.417 3.788 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)O[C@H]1CO 2356474332 NHJGQJUKSFZOKQ-YXEXTMMPSA-N 350.499 3.868 30 1 FHEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 2356481009 ZFOBGKZKFOAYTR-WOVYWWTOSA-N 350.842 3.521 30 1 FHEF O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 1911578907 ZRZLQWKUBNPGSH-DJKKODMXSA-N 368.340 3.934 30 1 FHEF O=C(CCCC[C@H](S)CCS)Nc1ccc(Br)cn1 49088279 HIHAGTWCOXFYRV-NSHDSACASA-N 363.346 3.961 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C#N)c2O)N1 587736120 YYBHNLGJSGQNRP-JDNHERCYSA-N 361.214 3.789 30 1 FHEF CC[C@@H]1OC=CC(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587353211 MNCQYJGTMJPWKV-ZVDOUQERSA-N 368.360 3.521 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cc(C(C)(C)O)nn2)cc1 587907309 JVMRSCUHLPBDEU-UHFFFAOYSA-N 367.836 3.557 30 1 FHEF C=CCNC(=S)N/N=C\c1ccc(-c2ccc(Br)cc2)o1 15986257 GTHWUVQAUAWLDV-ZDLGFXPLSA-N 364.268 3.693 30 1 FHEF COc1cc(/C=C/C(=O)/C=C/c2cc(F)c(O)c(OC)c2)cc(F)c1O 169353199 FBNPNEIMXKOBBP-GGWOSOGESA-N 362.328 3.689 30 1 FHEF CC1=CC[C@@H](C(C)(C)NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1 1857541740 XKTRUZJPQOKVPN-IYSPOMMRSA-N 360.483 3.918 30 1 FHEF N#CCO/N=C1/c2ccccc2-c2ccc(OCCN3CCCCC3)cc21 26577814 ADCVPCDNQCRWBH-GYHWCHFESA-N 361.445 3.824 30 1 FHEF C=C(C)CCN1CCC2(CC1)O[C@@H](OC)Cc1c2cnn1-c1ccccc1 72114384 PPFAJYRSAHPROH-OAQYLSRUSA-N 367.493 3.675 30 1 FHEF COc1cccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)c1 95574229 NQMYHSBZVUVLDA-BAAVZFHOSA-N 365.410 3.915 30 1 FHEF CC(=O)OC[C@]1(O)C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@H]1C3 100774797 FCHGRGOUMXZTFS-QAVTUISZSA-N 362.510 3.892 30 1 FHEF endogenous,in-man C=CC[C@@]1([C@H](C)Cc2ccc(OC)c(OC)c2)C=C2OCOC2=CC1=O 473119824 MQQNOFQCTPLNFI-SZNDQCEHSA-N 356.418 3.800 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C#N)ccc2O)N1 587731498 ICZLZJMEQRTCFF-HUTHGQBESA-N 361.214 3.789 30 1 FHEF N#Cc1cccc(CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)c1 1857581982 IYIVPBBGRWZCSP-UHFFFAOYSA-N 357.398 3.831 30 1 FHEF CC=CCCC(=O)O[C@@H]1C=CC2=CC(=O)C(=C(C)C(=O)O)C[C@]2(C)[C@H]1C 2356328316 RYRWDTCJZOGBTD-FIKMYACPSA-N 358.434 3.767 30 1 FHEF C=C(C)C(=O)Cc1c(OC)ccc(C(=O)C=Cc2ccc(O)cc2)c1O 2356336460 MYWUHPGPXHNDRC-UHFFFAOYSA-N 352.386 3.690 30 1 FHEF CCC(=O)O[C@@H]1C[C@H](C)[C@H]2CC(=O)C(C)=C2C[C@H]1C(C)(C)OC(C)=O 2356632107 FRKUVKGUKRMCGL-KHXXDLOKSA-N 350.455 3.602 30 1 FHEF Oc1ccc(/C=N/NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1 103201215 CIFXYZZEEZKDES-CAOOACKPSA-N 362.867 3.976 30 1 FHEF O=c1c2ccccc2nc(N/N=C/c2ccccc2)n1Cc1ccccc1 103275953 ROHRQFKTOYYCTE-HZHRSRAPSA-N 354.413 3.891 30 1 FHEF COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)C1=C(O)C2=O 2356577852 UUAPDEPTAVUZJC-NRFANRHFSA-N 358.434 3.603 30 1 FHEF C=C(C)CC=C[C@@H]1O[C@](C)(CC(=C)[C@H](C)C[C@H](O)C[C@H](O)CO)C[C@H]1C 2356779484 SYQIFDIGMSUBBN-FLJKZJJVSA-N 366.542 3.769 30 1 FHEF COc1cc(C)ccc1Oc1ncccc1/C(=N/O)NCc1ccccn1 72184624 JDCMZXKHTJTIDT-UHFFFAOYSA-N 364.405 3.512 30 1 FHEF CCCCCCCCOc1cccc([C@@]2(O)NC(=O)c3cnccc32)c1 73168507 NAOWIHVYFYKGSP-NRFANRHFSA-N 354.450 3.758 30 1 FHEF COc1cc([C@@H](O)[C@H]2CCCC3=CC(=O)CC[C@@]32C)cc(OC)c1OC 40533370 WMYJJHVDABWXST-BSIFCXSSSA-N 360.450 3.842 30 1 FHEF N#Cc1cc(C#N)c(NC2CCN(Cc3ccccc3)CC2)nc1Cl 96913138 APUNUGFNNAECLO-UHFFFAOYSA-N 351.841 3.555 30 1 FHEF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(C#N)cc2[nH]1 587111781 DNFLVCGFULZAQR-GOSISDBHSA-N 372.350 3.853 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc(F)cc2[N+](=O)[O-])c1 587916544 MERPMYFAIOONBU-UHFFFAOYSA-N 371.755 3.981 30 1 FHEF N#Cc1cc2nc(-c3nnn(-c4ccc(F)cc4)c3C3CC3)[nH]c2cc1C#N 587168630 KMYTXLQUDSYATD-UHFFFAOYSA-N 369.363 3.570 30 1 FHEF COC(=O)/C1=C/C(=O)C[C@@H](C)CCC[C@@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1 28973271 FDULQXJIBZLYBH-VWKFCUKXSA-N 364.482 3.692 30 1 FHEF CCCCCCOc1cc(O)c2c(c1)C1=CC(=O)C(O)=C[C@@]1(C)OC2=O 45339725 UHVLHCXFMZMXFM-HXUWFJFHSA-N 358.390 3.688 30 1 FHEF Cc1ccc(-c2cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c2)s1 82065493 OYCRRIKDNBFSND-KRWDZBQOSA-N 369.490 3.508 30 1 FHEF O=C(CCCCCN1C(=O)c2ccccc2[C@@H](F)c2ccccc21)NO 84710210 PBBKJSCOKMGZDV-LJQANCHMSA-N 356.397 3.772 30 1 FHEF C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@H]1c2ccc(OC)c(O)c2O[C@H]31 85772514 IJYFCLZEBZPQIZ-DKICVRJWSA-N 352.386 3.890 30 1 FHEF biogenic CC(=O)NC(=O)[C@@H]1C=C2c3ccccc3C=C[C@@H]2O/C1=N\c1ccc(C)cc1 100307468 BFZOVRZYWQOZQL-RFFAMIBHSA-N 372.424 3.813 30 1 FHEF N#Cc1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2 101658828 KFSROFNHUIHUCE-SQFISAMPSA-N 355.275 3.549 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCC(F)F)cc2)cc1 169706308 LAFOEOCQDAAUFY-OAHLLOKOSA-N 357.400 3.797 30 1 FHEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@H]4C[C@@]3([C@@H]3O[C@]43C)[C@H](O)C[C@H]21 238769062 FLTYXZKPGBRODZ-HZMZQZHHSA-N 362.510 3.701 30 1 FHEF CCOc1ncc(CN2CCC(N(C)Cc3ccc(C#N)cc3)CC2)s1 299856965 DIUYDZICEISEBM-UHFFFAOYSA-N 370.522 3.510 30 1 FHEF CCCc1c(O)ccc2c1O[C@H](c1cc([N+](=O)[O-])c(C#N)cc1F)CC2=O 587465339 HQDDQZAUVORNMK-SFHVURJKSA-N 370.336 3.970 30 1 FHEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl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c1cnc2c3c(nc4ccccc4c13)C(CCNC(C)=O)=CC2=O 15122033 SPKMIJDJCURLNV-UHFFFAOYSA-N 363.442 3.611 30 1 FHEF biogenic CO[C@]12CC[C@H](C(C(=O)c3ccccc3)=C1C(=O)c1ccccc1)[C@@H](O)C2 17215747 SPSBAJLBBLGQKG-BSRJHKFKSA-N 362.425 3.609 30 1 FHEF N#Cc1c(Cl)cc(Cl)cc1-c1cccc(C(=O)CC(=O)C(=O)O)c1 28116882 WKWGOYUOKKHVBD-UHFFFAOYSA-N 362.168 3.759 30 1 FHEF CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(F)c(F)c(F)c2)no1 473109488 SEZMJSSKKCJMPI-WSDLNYQXSA-N 350.300 3.564 30 1 FHEF N#Cc1cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2cc1C#N 587120881 YTZZXJVUNYFNEX-UHFFFAOYSA-N 370.216 3.734 30 1 FHEF CCOC(=O)[C@H](CCC#N)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587502909 GDAQQQBRHKTBDV-UWJYYQICSA-N 355.434 3.772 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)([C@H]2CCCOC2)N1 587733966 QHBJCCBUENDOHI-BTJLNZGRSA-N 367.262 3.658 30 1 FHEF COc1ccc(C#N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878398 BHEBMOWYARTUDR-UHFFFAOYSA-N 373.239 3.584 30 1 FHEF COc1ccc(Cl)cc1C#C/C(Br)=C\c1cnn(C)c1 587897978 AKZPXXNBYVSHIV-NTUHNPAUSA-N 351.631 3.870 30 1 FHEF CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@@H]2c1ccccc1 2356322851 BYTNTFUMKVJFHV-LYZACZEUSA-N 352.430 3.644 30 1 FHEF COC(=O)[C@@]1(C)CC(=O)C=C2[C@@]3(C)C=C(c4ccoc4)O[C@]21CC[C@@H]3C 2356333748 VXAWMXLXZCKLAP-MXTMVPOJSA-N 356.418 3.904 30 1 FHEF C=C1C[C@@H](c2ccc(NC(=N)N)cc2)C/C(=C\I)O1 29210543 ZDBMXZMACMIAOY-KAQJVSAMSA-N 369.206 3.676 30 1 FHEF C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)C[C@@H](C)CC)[C@@H]12 2356661818 RHNRTKTXTFENOC-LKHQYBHASA-N 364.482 3.561 30 1 FHEF C[C@H](O)CCC[C@@H](O)C=CC1=C(CCCCCCC(=O)O)C(=O)CC1 2356752108 DWVUWBBXUQKSAO-DOTOQJQBSA-N 352.471 3.539 30 1 FHEF COc1ccc(CN/C(=N\O)c2cccnc2OCc2ccccc2)cc1 72185995 SCEXWWHIERVJEN-UHFFFAOYSA-N 363.417 3.595 30 1 FHEF N#Cc1cccnc1NCc1cccc(-c2nc3cc4c(cc3[nH]2)OCO4)c1 587231089 RRTGCJMYCWUBJU-UHFFFAOYSA-N 369.384 3.837 30 1 FHEF CC[C@@H]1OC=CC(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587353209 MNCQYJGTMJPWKV-ZJOUEHCJSA-N 368.360 3.521 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CCCC2)nc1 587908330 QVAZEIODJBZNLQ-UHFFFAOYSA-N 354.837 3.816 30 1 FHEF N#Cc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1 15512068 FCPKQRGOAXWONB-UHFFFAOYSA-N 359.414 3.670 30 1 FHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccccc3)cc2)nc1C 1857763041 XQOJLJZPAFIILP-MFKUBSTISA-N 373.485 3.725 30 1 FHEF C=C(C)CN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1 28823144 DJZXYCWDSWBPFW-UHFFFAOYSA-N 365.882 3.912 30 1 FHEF Cc1nc2c([nH]1)C(=O)C(Cl)=C(Nc1ccc(C(F)(F)F)cc1)C2=O 140135858 PFZYOOYAGCKYLZ-UHFFFAOYSA-N 355.703 3.678 30 1 FHEF N#Cc1nc(Cl)cc2nc(-c3ccnc(Cl)c3Br)[nH]c12 586979667 TZRXEJVLJGSDQM-UHFFFAOYSA-N 369.009 3.961 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2ccncc2)N1 587777428 HRGHUGPCRBDSIQ-VMDBXTETSA-N 363.230 3.541 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1/C=C\C(=O)O)OCO2 587908144 UTRRSNBRTCTLTI-DAXSKMNVSA-N 356.761 3.575 30 1 FHEF Cc1[nH]c(=NCc2cccc(/C=C/C(=O)NO)c2)cc2c1[nH]c1ccccc12 1857578972 WVPIUBRYNOUHIR-MDZDMXLPSA-N 372.428 3.577 30 1 FHEF N#Cc1nc(CCCCCCCCCCCCc2noc(C#N)n2)no1 40919064 YNOIHXJOCAUKLM-UHFFFAOYSA-N 356.430 3.882 30 1 FHEF CC[C@@H](C)C(=O)C1=C(O)[C@](O)(CC=C(C)C)C(=O)[C@@H](CC=C(C)C)C1=O 227595873 DRRRARWGCRPATB-WIEQDCTASA-N 362.466 3.625 30 1 FHEF in-vitro C[C@]1(c2ccc(N)c(C#N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581969 YBUWSAZOSVWUNY-SIKLNZKXSA-N 372.380 3.723 30 1 FHEF O=CCCC[C@]1(C2CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603457 OTJSWDUIKCYRHC-GHTZIAJQSA-N 352.386 3.872 30 1 FHEF C[C@H](N)c1csc(/C=N/Nc2ncnc3sc(C(C)(C)C)cc23)n1 13972353 NXJBRNMFUDSMTE-BRHDTMCYSA-N 360.512 3.911 30 1 FHEF COc1ccc(/C=C2\CCc3cc(OC)c(OC)cc3C2=O)c(OC)c1 27549360 KYVULBUHTZNRHO-OQLLNIDSSA-N 354.402 3.934 30 1 FHEF COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1CN1CCSCC1 40934381 SBVDABTXXSXNJT-BQYQJAHWSA-N 369.486 3.846 30 1 FHEF NC(=S)N/N=C(/c1cccc(Br)c1)c1ccccc1Cl 45386062 OLXYPHMHFCWKSZ-AQTBWJFISA-N 368.687 3.688 30 1 FHEF O=C(O/N=C/c1cc2ccccc2nc1Cl)c1ccc([N+](=O)[O-])cc1 73158697 MQRJFYSZFFYSRI-VXLYETTFSA-N 355.737 3.987 30 1 FHEF CC(C)N1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1 84632001 ZKTHVCNGEPTNPA-UHFFFAOYSA-N 363.461 3.575 30 1 FHEF Cc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1 95563997 QEUXHOXGTDYHSO-IBGZPJMESA-N 363.465 3.651 30 1 FHEF N#C[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)c1ccccn1 95896122 VZJYGGMRAJVGFO-VSKRKVRLSA-N 373.456 3.532 30 1 FHEF Clc1ccccc1C#CC1=NCc2ccnc(OC3CCOCC3)c21 96176024 UKBQSTCUSPOYSD-UHFFFAOYSA-N 352.821 3.647 30 1 FHEF CC(=O)OC[C@@]1(O)C[C@]23CC[C@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100784185 FCHGRGOUMXZTFS-MZLYOWLHSA-N 362.510 3.892 30 1 FHEF endogenous,in-man Cc1c(/N=N/C2=C(O)CC(C)(C)CC2=O)c(=O)n(-c2ccccc2)n1C 101890000 VWJLJDYNLZFWQY-QZQOTICOSA-N 354.410 3.727 30 1 FHEF COCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878864 BHOGWXIAUDGQKJ-UHFFFAOYSA-N 362.256 3.850 30 1 FHEF C/C(=N\N=C1/SCC(=O)N1Cc1ccccc1Cl)c1ccccn1 653867740 HETIXAJDMIWYBP-HYHUQASNSA-N 358.854 3.591 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C=C1O[C@@H](Cc1ccc3c(c1)OCO3)[C@@H]2C 685935803 NCVHFCDNGBVWBR-IBNJYYFUSA-N 354.402 3.552 30 1 FHEF biogenic,in-vitro Cc1cc(-c2cc(Nc3nn(C)cc3Cl)nc3[nH]cc(C#N)c23)ccn1 1772657291 GWXOHWFGHCKSOB-UHFFFAOYSA-N 363.812 3.936 30 1 FHEF CCCCCCCCN1CN2Cc3cc(OC)ccc3[C@@H]2CS1(=O)=O 96020159 LCNMVMNWHGUQHP-IBGZPJMESA-N 366.527 3.515 30 3 FHEF N=C(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)=O)cc3)C2=O)cc1 13803406 BWVHRWKRSPMRHO-IWGRKNQJSA-N 373.456 3.680 30 1 FHEF C=C(C)CCc1cc([C@H]2CC(=O)c3c(O)cc(O)c(O)c3O2)ccc1O 15217099 YVBUWVMMORNHHZ-QGZVFWFLSA-N 356.374 3.724 30 1 FHEF biogenic C#CCSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc2c(c1)OCO2 28949371 UNTJKESNSZYKMQ-UHFFFAOYSA-N 370.455 3.518 30 1 FHEF COc1cc2ncnc(C#CC(C)(C)N(C)c3ccccc3)c2cc1OC 28951196 BQXIAZSINPRHQQ-UHFFFAOYSA-N 361.445 3.914 30 1 FHEF COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@H]2C#N)cc1 38202131 YGUPUXLNSFABEW-QAPCUYQASA-N 350.418 3.814 30 1 FHEF CCCCCCCCCC(=O)O[C@@H]1C[C@H]2C[C@H](OC(C)=O)[C@@H](C1)N2C 43490690 OPRZSKAJNDQYTR-MANSERQUSA-N 353.503 3.837 30 1 FHEF COc1ccc(/C(O)=C/C(=O)c2nnn(Cc3cccc(F)c3)c2C)cc1 102928420 IKYABUSWAIBSCR-WQRHYEAKSA-N 367.380 3.564 30 1 FHEF N#Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1N 587581720 XJVWAPCKCZENTK-GHTZIAJQSA-N 358.353 3.549 30 1 FHEF C=CCn1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587760779 QPHJTRNGMLXDQC-QLJPJBMISA-N 350.235 3.594 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]ccc2n1 587889585 OLCLYMZEBROLFY-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF CC(C)=CCCC(C)=C[C@@H]1C[C@](C)(O)[C@@H](CC2=C(O)[C@@H](O)CCC2=O)O1 2356497827 AGIQMOPLGHERJR-LKRGOLFISA-N 364.482 3.514 30 1 FHEF Cc1cc(O)nc(/C(=N/Nc2ccccc2)C(=O)c2ccc(Cl)cc2)n1 66252570 MSEYRTSVAVGFSJ-JJIBRWJFSA-N 366.808 3.843 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(N)c(N)cc1Br 587901021 UBSXYYLRQMVJBM-UHFFFAOYSA-N 351.631 3.675 30 1 FHEF C#CCC1(c2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)CCCCC1 586879456 RJPRZFVWAKQRAX-UHFFFAOYSA-N 373.522 3.819 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)c(Br)n1 587910791 SNUHYSOAIUJEMU-UHFFFAOYSA-N 351.631 3.797 30 1 FHEF CCCCCCC[C@H]1O[C@@H]1[C@@H](OC(=O)CC(C)C)C(=O)NCCCC 1772647250 SOZJSGMWQIAEGQ-NZSAHSFTSA-N 355.519 3.989 30 1 FHEF CCOC(=O)N1CC[C@H]2C(=C(C)[C@H](C)C3=C2C(=O)c2ccccc2C3=O)C1 102980441 CAENHLBZXKEJNX-KBPBESRZSA-N 365.429 3.807 30 1 FHEF COC(=O)c1cc(C)n(/C(=N\CC(C)C)c2cccc(C(F)(F)F)c2)n1 29322887 JIYOUDOMBUEKHE-JWGURIENSA-N 367.371 3.948 30 1 FHEF CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC 72180596 ATSNGULFDLCUIL-BFJJTLHJSA-N 367.530 3.844 30 1 FHEF CCCCCCCCCCSCC(P(=O)(O)O)P(=O)(O)O 95584477 CVEAKFSSPKASQL-UHFFFAOYSA-N 362.365 3.542 30 1 FHEF C(#Cc1ncnc2scc(-c3ccccc3)c12)COCCN1CCCC1 146350429 QJOOSBUVMCQIJY-UHFFFAOYSA-N 363.486 3.822 30 1 FHEF O=C(Nc1ccccn1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573589 WVPNPZVUXNGWHJ-UHFFFAOYSA-N 355.160 3.629 30 1 FHEF biogenic C[C@H](N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883693 SRSLHLFCJHWKEK-ZDUSSCGKSA-N 361.272 3.724 30 1 FHEF COc1ccc(Cl)cc1C#CC1=CC(=O)N(c2cccc(Cl)c2)C1=O 587912315 LKLPOKQCQDVDLE-UHFFFAOYSA-N 372.207 3.853 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)nc(F)c1O 587917624 NKGUQWWLYJPMOB-UHFFFAOYSA-N 356.578 3.751 30 1 FHEF O=C1CCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2 13579961 YNTUNZUJXMVVGY-CYBMUJFWSA-N 364.170 3.543 30 1 FHEF CCOC(=O)N1CC[C@@H]2C(=C(C)[C@H](C)C3=C2C(=O)c2ccccc2C3=O)C1 1638075 CAENHLBZXKEJNX-UONOGXRCSA-N 365.429 3.807 30 1 FHEF N#CCSc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCC3 28949164 JXBWJDZEWWGDIO-UHFFFAOYSA-N 357.435 3.691 30 1 FHEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C=C2)cc1 29571303 AHCZJGXIRIQIRS-UHFFFAOYSA-N 352.386 3.771 30 1 FHEF C=CC(C)(C)O[C@H]1COc2cc(C(=O)OC)c(C)c(OC)c2OC1(C)C 1911572567 LZQUJSFCFUZFKQ-HNNXBMFYSA-N 364.438 3.690 30 1 FHEF N#C[C@H]1[C@H](c2ccccc2C2=CCCC2)[C@H](CO)N1C(=O)NC1CCCC1 95869161 RJHZBFZEBLQHQJ-ACRUOGEOSA-N 365.477 3.558 30 1 FHEF C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](O)(CC(C)=C[C@@H](O)C1)N(CC)C3=O 299809840 QVSCVFBZASTJAJ-JLHGSKIFSA-N 359.510 3.707 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)c2ccccn2)N1 587772841 PDBUOKKGVWSWPO-ILMHXZGMSA-N 363.230 3.541 30 1 FHEF N#Cc1cc(Br)c2[nH]c(CCOCc3ccccc3)nc2c1 587565574 DWVGUMILIUEPMD-UHFFFAOYSA-N 356.223 3.956 30 1 FHEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C(Cl)=C1OC(C)C 587459035 CFLCMAMOLGIHGN-SFHVURJKSA-N 350.798 3.507 30 1 FHEF CCOC(=O)[C@@]1(c2cccc(C#N)c2)c2c(F)cccc2C[C@@H]2CCCN21 963113587 UTDVAEPYZYUCOY-PGRDOPGGSA-N 364.420 3.525 30 1 FHEF O=C(/C=C/c1ccc(CNCCCCc2c[nH]c3ccccc23)cc1)NO 13528145 UEOLAUFMQAWNGF-OUKQBFOZSA-N 363.461 3.799 30 1 FHEF CC/C=C/CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O 39204674 WKNSDDMJXANVMK-QYVAASDLSA-N 374.477 3.935 30 1 FHEF COC(=O)[C@H](C)/N=C(\SC)N(Cc1ccccc1)Cc1ccccc1 82052451 WTERACJEYOINAB-JHBCHSCWSA-N 356.491 3.969 30 1 FHEF CC(C)C[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO 84616472 MRERSUCOPYRHOW-FPOVZHCZSA-N 357.450 3.541 30 1 FHEF Cc1nc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)cs1 96273021 RLVCOLMHEOZGAK-UHFFFAOYSA-N 365.483 3.506 30 1 FHEF C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C4=CCOCC4)c23)c1 218983894 BLERMYUAOLEVKX-UHFFFAOYSA-N 360.417 3.943 30 1 FHEF CCS(=O)(=O)c1ccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2c1 587067365 WJHCZXAERXLAFI-UHFFFAOYSA-N 358.850 3.718 30 1 FHEF C=CCOc1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)nn1C 587514577 HEBBGIDQQPNCCU-GOSISDBHSA-N 352.434 3.879 30 1 FHEF N#Cc1ccc(OC[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587568312 BJOQORSUOHWRCD-UXHICEINSA-N 373.364 3.673 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCN2 587884947 WAOIUQCFSNBAFU-UHFFFAOYSA-N 359.256 3.672 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C=O)cc(OC)c(O)c1Cl 587899355 BQJJKQUUDZCLDU-UHFFFAOYSA-N 351.185 3.929 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cn2ccnc2c(Br)n1 587912445 ICZZTRCVIXFYHB-UHFFFAOYSA-N 362.614 3.554 30 1 FHEF CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@H]2c1ccccc1 2356322850 BYTNTFUMKVJFHV-AERDPVEMSA-N 352.430 3.644 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@H]2CC[C@H]3C[C@]21[C@H]1O[C@]31C 2356438392 DIGOIHGQCOCYOD-RISMFOAHSA-N 362.510 3.699 30 1 FHEF C=C[C@](O)(CO)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]21C 2356463772 LIYSEHWQJCEWNH-LXDWIVHCSA-N 350.499 3.628 30 1 FHEF C=C(CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)OC)[C@@H](O)CO 2356486070 DANBTIIHDBBCPU-WQBVUOOHSA-N 350.499 3.628 30 1 FHEF O=C(CCCCCCC(=O)Nc1nc(-c2ccsc2)cs1)NO 66252515 WUPRRTPTEGEHSZ-UHFFFAOYSA-N 353.469 3.656 30 1 FHEF CCCCCC/C=C\CCCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O 82149376 ZSYABMNABITPHZ-NLRJGAPMSA-N 355.563 3.954 30 1 FHEF O=C1CS/C(=N\N=C2CCCCCC2)N1Cc1ccc([N+](=O)[O-])cc1 653799701 TXLNZIUWCQJDMX-ZPHPHTNESA-N 360.439 3.736 30 1 FHEF O=C1c2ccc(O)cc2O[C@]2(CC=CC=CC2=O)[C@@H]1c1ccc(F)cc1 587356018 XYELMSKMRCNURT-CTNGQTDRSA-N 350.345 3.714 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)ccc1N1CCOCC1 587900623 PCNSIEGUMRJPTC-UHFFFAOYSA-N 369.848 3.788 30 1 FHEF COc1ccc2c(c1OC)[C@@](C)(c1ccc(OCC#N)cc1)N(C)[C@H](C)C2 962620340 HDROVESLPQKZTM-IVZQSRNASA-N 366.461 3.746 30 1 FHEF COc1cc2c(cc1OC)[C@@]1(C=COc3cc(C#N)ccc31)N(C)[C@@H](C)C2 962620280 FQUDVKHPXWRXLK-FPTDNZKUSA-N 362.429 3.602 30 1 FHEF CCCCc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 1772646336 ZDZWSPSEAQIAGS-AFUMVMLFSA-N 366.469 3.880 30 1 FHEF N=C(N)N/N=C/c1c(Cl)n(C/C=C/c2ccccc2)c2ccccc12 1857574392 YDSONJQERHNOBV-QJYQRYIGSA-N 351.841 3.825 30 1 FHEF NC(=S)N/N=C(/C=C/c1ccccc1)c1ccc(Br)cc1 72141538 CSLIGEUJAPEVBH-YVODRVRBSA-N 360.280 3.700 30 1 FHEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]3C[C@H](O)[C@@]2(O)C1 238764754 FLHYTFPYHKBLFB-KLCBCZMCSA-N 364.526 3.849 30 1 FHEF COc1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2n1 587229607 IXFYBIYXNVBUOZ-UHFFFAOYSA-N 356.389 3.512 30 1 FHEF N#Cc1cc(Br)c2[nH]c(-c3cc(F)cc([N+](=O)[O-])c3)nc2c1 587160398 QRPUHNZLPSQXKA-UHFFFAOYSA-N 361.130 3.911 30 1 FHEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(CN3CCOCC3)cc2[nH]1 587067283 RSEWRICQZVSTEE-UHFFFAOYSA-N 365.864 3.757 30 1 FHEF N#Cc1cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)ccc1N 587249185 KDXCYNMHFRIUBV-UHFFFAOYSA-N 353.254 3.733 30 1 FHEF COc1cc(O)c(C(=O)/C=C/c2ccc(CN3CCCC3)cc2)cc1OC 1857775390 FCPXMTRPUNBAMX-MDZDMXLPSA-N 367.445 3.901 30 1 FHEF Cc1cc2c(cc1C#N)[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2 68267603 WAGZLEPKWTWONO-UTKZUKDTSA-N 356.429 3.688 30 1 FHEF CC1=C(OCCCCCCN2C(=O)C(=O)c3ccccc32)[C@H](C)SC1=O 71329577 BPGZYMCSQYHJJR-AWEZNQCLSA-N 373.474 3.729 30 1 FHEF O=C(CCCCCn1cc(-c2cccc(-c3ccccc3)c2)nn1)NO 40410496 YLQFHROXRNFGMC-UHFFFAOYSA-N 350.422 3.678 30 1 FHEF C=CCC1=C(O)C(=O)C2=C(C=C[C@H]3[C@]2(C)CCC[C@]3(C)CC(=O)O)C1=O 238750795 ZHHBLODQZXYHFQ-IFZYUDKTSA-N 356.418 3.680 30 1 FHEF N#CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897643 NHLNOZMAOUXQIQ-UHFFFAOYSA-N 363.269 3.831 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2cccnc2c1 587887913 CFAUGEDJEQJKLQ-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF C=C(CN(C)C)c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 587190986 QZPNHWUOBHRNKK-UHFFFAOYSA-N 352.276 3.935 30 1 FHEF COc1ccc(-c2nc3cc(-c4ccc(C)cc4)nn3c(N)c2C#N)cc1 958582238 WUFPESLKKVSCTB-UHFFFAOYSA-N 355.401 3.834 30 1 FHEF CCCCC/C=C\C[C@H](C(C)=O)[C@H](C=O)/C=C/[C@@H](O)CCCC(=O)O 169622132 HFMAGYDCADKGBI-FHEBZHCZSA-N 352.471 3.705 30 1 FHEF O=C(/C=C/c1nc(O)c2ccccc2n1)c1ccc(Br)cc1 1857546527 KLOYENIXYTXQQC-MDZDMXLPSA-N 355.191 3.994 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26395277 PSUDAQNIQNWLHN-IBEPOWJWSA-N 372.553 3.770 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)CCC[C@]12C 2356723176 AMEMJFNOQFOHIG-TVASPAASSA-N 374.477 3.864 30 1 FHEF C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(=O)C(Cl)=C3O 13603683 GFSTXJGZOHAHPQ-FQEVSTJZSA-N 368.772 3.697 30 1 FHEF biogenic COc1cccc(C[C@@H]2CCC[C@H]3[C@H]2N(c2ccc(F)cc2)N[C@H]3C=O)c1 253930695 YDFYVNXCXLADDA-AEMJNJESSA-N 368.452 3.754 30 1 FHEF O=C(CCN1CCc2ccccc2[C@H]1c1cccc(C(F)(F)F)c1)NO 1857754990 VPNDNCYGWBYJFG-GOSISDBHSA-N 364.367 3.548 30 1 FHEF Cc1cc(C)c(N(C)c2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 3605735 YZFONMVHHPTCCK-UHFFFAOYSA-N 359.437 3.762 30 1 FHEF CC(C)C[C@H](C(=O)NO)C(=O)N(CCCCc1ccccc1)CC(C)C 35269434 DGXKMNLXKGTUJY-LJQANCHMSA-N 362.514 3.662 30 1 FHEF CC[C@@H](C)C(=O)C1=C(O)[C@H](CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C1=O 100772819 VISQWZWNDCYFMY-WIEQDCTASA-N 362.466 3.625 30 1 FHEF endogenous,in-man CCC(=O)C(=Cc1ccc(OCC(=O)O)c(Cl)c1Cl)C(=O)CC 169340593 OFJVNEUZYNXOPI-UHFFFAOYSA-N 359.205 3.798 30 1 FHEF C=CC[C@@](C)(N)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587258122 YZFNDJPIVBBWOD-GFCCVEGCSA-N 364.165 3.974 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(-n3cccn3)cc1)O2 587392033 QHXQDEKEGVDHQP-OAQYLSRUSA-N 358.401 3.537 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=O)C=C2Cl)N1 587703063 FKPQNSVNANMTMR-AYVTZFPOSA-N 356.622 3.579 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C(=O)O)CC2)cc1OC 587900174 KHGNUPHKCRMMHV-UHFFFAOYSA-N 356.805 3.873 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(CN)c1 587901366 ZUFGXMDRZIENGY-UHFFFAOYSA-N 350.643 3.970 30 1 FHEF CCOC(=O)[C@]1(c2cccc(C#N)c2)c2c(F)cccc2C[C@H]2CCCN21 963113586 UTDVAEPYZYUCOY-GCJKJVERSA-N 364.420 3.525 30 1 FHEF COc1cc2c(cc1OC)C(=O)/C(=C/[C@@H]1CCN(Cc3ccccc3)C1)C2 1772601007 AVACSBMKNOHLOK-AEUYPJEVSA-N 363.457 3.891 30 1 FHEF CC(=O)C1=CC[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccccc2C)C1 1857542898 SDDLIPMTPRPULV-FQEVSTJZSA-N 369.486 3.955 30 1 FHEF CCCCC[C@H](O)C=C[C@H](C=O)[C@@H](CC=CCCCC(=O)O)C(C)=O 2356428058 WJWAORNTZNRHBP-QYZOEREBSA-N 352.471 3.705 30 1 FHEF CO/N=C(\C=C\c1ccc(N(C)C)cc1)c1cc(OC)c(OC)c(OC)c1 29570327 KNSMGAMMQLNQHK-QDVAPHLBSA-N 370.449 3.842 30 1 FHEF C=CCC1=C(O)C(=O)C2=C(C=C[C@@H]3[C@](C)(CC(=O)O)CCC[C@]23C)C1=O 2356719477 ZHHBLODQZXYHFQ-OREJSRFESA-N 356.418 3.680 30 1 FHEF C=C1CN2[C@H]3CC[C@H]2[C@H]1[C@H](c1ccc(I)cc1)C3 261099423 GAMXLCNZCZEZGS-YHUYYLMFSA-N 351.231 3.798 30 1 FHEF N#Cc1nc(Cl)cc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c12 587008470 WMDBJAZZCJGSBY-UHFFFAOYSA-N 373.601 3.789 30 1 FHEF C=C1CC[C@H]2CCC3=C(C(=O)[C@@H](C(C)=C[C@@H](OC(C)=O)C1)[C@@H]3O)C2(C)C 2356481119 DRTGEVIELDJQLH-ZTTFOMCMSA-N 358.478 3.897 30 1 FHEF COC1=C(C(=O)C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C(=O)O[C@@H]1O 34136602 QKDLAKAAFFCMSG-AWMXANOHSA-N 362.466 3.520 30 1 FHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894247 DXZUHEMAMJLYTG-UHFFFAOYSA-N 366.219 3.852 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc2c(Br)cnn2c1 587911258 BKHHRVXNSRHFLT-UHFFFAOYSA-N 362.614 3.554 30 1 FHEF CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)cc2)[C@@H](C#N)C(=N)O3)cc1 169690964 AJJRIXMEBMOOSV-IAGOWNOFSA-N 374.400 3.822 30 1 FHEF CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Br)cc1 103637481 ORVACIWFPOGOSU-DPEHCCBOSA-N 372.218 3.501 30 3 FHEF CSc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)s1 26823409 PYEQVUHCGMMISO-UHFFFAOYSA-N 362.885 3.838 30 1 FHEF COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(CCCO)C2=O)c1 28871115 ICMRYQCPIQYHFV-PTPABZONSA-N 368.458 3.682 30 1 FHEF COCCN/C(=N\O)c1ccc(C)nc1Oc1ccc(SC)c(C)c1 72180511 JDZMLUSKBAZWDM-UHFFFAOYSA-N 361.467 3.584 30 1 FHEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCC3)c1)O2 40873180 ORDULPXLICLKIQ-NHDPSOOVSA-N 365.429 3.916 30 1 FHEF C/C1=C/C[C@H](OC(=O)c2ccc(O)cc2)[C@@]2(C)O[C@@H]2[C@@H](O)C(C)(C)CCC1 169692873 COLZFHHJCUTTAF-RBUINCSSSA-N 374.477 3.983 30 1 FHEF N#C[C@H](C(=O)Nc1ccc(C#Cc2ccc(Cl)cc2)cc1)C(=O)C1CC1 169714944 LKRKCGWQWTYKLX-IBGZPJMESA-N 362.816 3.797 30 1 FHEF COc1cc2c(cc1OC)[C@H]1CCO/C(=N\Cc3ccccc3)N1CC2 261308856 RAEZIBRSLQYAAS-UGNPLGLKSA-N 352.434 3.580 30 1 FHEF CCOc1cc2c(cc1O)C/C(=N\O)C[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 40454238 XSKVNHVTCBKDBD-NAOJANIHSA-N 359.466 3.838 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1O 587893387 QYESBEBOOQWDBE-UHFFFAOYSA-N 352.192 3.549 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1S 587896423 MZFXQWLJEIIBDN-UHFFFAOYSA-N 350.270 3.993 30 1 FHEF CCOC(=O)c1cc(C(=O)/C=C/c2ccc(C#N)cc2)n2ccc(OC)cc12 653816361 HPTUKFFFFVGZIK-CMDGGOBGSA-N 374.396 3.892 30 1 FHEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1COC(=O)[C@@H]2CCC=C(C)C(=O)OC 2356767388 CHMJTHCMQMJKCL-VPMQLGLMSA-N 362.466 3.579 30 1 FHEF CC(=O)c1c2n(c(=N)c3c(Cl)c(C#N)c(Cl)c(Cl)c13)CCN2 102825964 BSTIQLAISDFTHN-UHFFFAOYSA-N 355.612 3.581 30 1 FHEF N#Cc1ccc(NC(=S)NC(=O)Cc2c(Cl)cccc2Cl)cc1 26375990 ZQAFQEKFBGVAIR-UHFFFAOYSA-N 364.257 3.921 30 1 FHEF CC1=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)c2ccc(O)cc2)[C@@H](C(C)C)[C@@H](O)C1 2356674571 NGYZWSYKACZQMP-WXOXAHCZSA-N 374.477 3.838 30 1 FHEF O=C(CCCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)NO 40933297 SNKOKHBUULGBNB-UHFFFAOYSA-N 350.422 3.678 30 1 FHEF CCCCOC1=C(OCCCC)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587400834 RQJCGTZWMFEWJB-NRFANRHFSA-N 373.449 3.709 30 1 FHEF Nc1ccc(-c2ccc3[nH]c(C=NOCc4ccccc4)nc3c2)cc1N 587189883 HMUMVNOQIMABAF-UHFFFAOYSA-N 357.417 3.945 30 1 FHEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1ccc(Cl)cc1 103176308 XOSCCFCSNBJWEC-ZFJBLLOBSA-N 360.841 3.714 30 1 FHEF C=C(C)[C@H]1Cc2c(cc3oc(-c4ccc(O)cc4)c(OC)c(=O)c3c2O)O1 14827695 BTWAIEWIJBTSBE-CQSZACIVSA-N 366.369 3.759 30 1 FHEF biogenic COc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 40392373 JPENSYBRTSIYGO-AWEZNQCLSA-N 358.445 3.780 30 1 FHEF in-vivo C[C@@]1(C#N)CCC[C@@H]1Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12 146063977 ADGZEMSWFJNDIG-RXVVDRJESA-N 359.433 3.594 30 1 FHEF CCCCCCCCCCOc1ncnc2c1ncn2CC(=O)OCC 95601113 JRBNPFNVEIQBLX-UHFFFAOYSA-N 362.474 3.909 30 1 FHEF O=C1C2=C(C(=O)c3ccccc31)[C@H](O)C1=C(O)C[C@@H](c3ccccc3)C1=C2O 653849068 IOFMOQVQOCCPFG-LFVRLGFBSA-N 372.376 3.548 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C=O)c1 587882653 IVYGSEPGSUNDLN-UHFFFAOYSA-N 360.240 3.825 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2nccn2c1 587891310 XXSIDHGWMFQYIC-UHFFFAOYSA-N 372.255 3.660 30 1 FHEF N#Cc1ccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2c1 587161483 OKWBXAGUYGQVHU-UHFFFAOYSA-N 352.760 3.534 30 1 FHEF C=CCOc1ccc([C@H]2NCCc3c(C(=O)O)cccc32)c(OCC=C)c1 963131088 MGQSSUNYTMJWCP-NRFANRHFSA-N 365.429 3.750 30 1 FHEF C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3cnco3)ncn1-2 1772602660 RJBGLIPDAQINLT-UHFFFAOYSA-N 350.381 3.860 30 1 FHEF CCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cn1 169706178 VUGGYARCBSQNNK-QGZVFWFLSA-N 362.473 3.727 30 1 FHEF Cc1c(-c2ccccc2)[nH]c(=O)n1C1CCN(Cc2cccc(C#N)c2)CC1 1490296 JLSSZJJVQVSQHQ-UHFFFAOYSA-N 372.472 3.861 30 1 FHEF C=C1OC(=O)c2ccc3c(c2[C@@H](c2ccc4c(c2)OCO4)[C@@H]1C)OCO3 14616031 IRHITZXGUBMNBQ-BMLIUANNSA-N 352.342 3.596 30 1 FHEF biogenic CCOC(=O)C#C[C@@H](C[C@@H](C)CCC=C(C)C)O/C=C/C(=O)OCC 36423418 PVGMQHRJCDPONA-BFRYPLHYSA-N 350.455 3.788 30 1 FHEF CCCCN1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 43133215 NHUDMABRWRURMN-OAHLLOKOSA-N 354.372 3.993 30 1 FHEF O/N=C/C1=NCCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 73277504 HJBVDGBZPROGET-QPJQQBGISA-N 353.266 3.788 30 1 FHEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc(Cl)cc1 103176310 XOSCCFCSNBJWEC-MNOULKQQSA-N 360.841 3.714 30 1 FHEF CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)CC1 169312754 BVOFSHDOEYNRKK-UZUMKDMXSA-N 360.483 3.918 30 1 FHEF COC(=O)/C1=C\C(=O)C[C@@H](C)CCC[C@@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1 169363968 FDULQXJIBZLYBH-AWRHGBGHSA-N 364.482 3.692 30 1 FHEF C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\O)C(=O)OC 238763896 BFGJGYVLTYYXEO-FJOBJLBQSA-N 352.434 3.504 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)C(Cl)=C2)N1 587702099 CYLXSHFPBLDQHP-ANRSDYALSA-N 356.622 3.579 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccn2C)N1 587751866 BEUBJIFEPLSPBY-GTNSWQLSSA-N 362.246 3.618 30 1 FHEF C[C@H](O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879089 ISHWQSOKXMTVJK-ZDUSSCGKSA-N 362.256 3.757 30 1 FHEF N[C@H]1C[C@@H]1c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882319 UTGSEABYZKHRLZ-MJGOQNOKSA-N 373.283 3.518 30 1 FHEF N#Cc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587893777 CTTZCYHUHSOYJJ-UHFFFAOYSA-N 361.203 3.715 30 1 FHEF N#CCC[C@]1(c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962702493 AGVAFIYHAMBDFA-IEBWSBKVSA-N 358.363 3.880 30 1 FHEF C#CCN(CCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1 1772609622 WUVKEPSRWQCJFN-UHFFFAOYSA-N 362.473 3.866 30 1 FHEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(Cl)nc2)c2ccccc12 1857555840 FUHKXACWJFMNDQ-VQIMIIECSA-N 368.820 3.501 30 1 FHEF COc1cc2c(cc1C[C@H]1OC1(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 1857636117 KQAHNMXJYLBFJF-AZUAARDMSA-N 354.402 3.827 30 1 FHEF N#Cc1cccc2c1[C@@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1CC2 117627066 WFYSWLWKXATBLB-XLIONFOSSA-N 356.429 3.769 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C[C@@H]1O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 2356470852 FRJUAHMCMUPARH-MZNUGIIHSA-N 358.434 3.845 30 1 FHEF C=C(C)C(=O)Cc1c(C)cc(Oc2cc(CO)cc(OC)c2)cc1OC 2356737478 UXDMXGLHULCCFY-UHFFFAOYSA-N 356.418 3.985 30 1 FHEF CCOc1cc2c(cc1O)C(=NOC)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 253992250 UEBKXOVVEDPLRF-XWHLSNAYSA-N 359.466 3.816 30 3 FHEF COc1ccc(C[C@@H](C)c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1OC 587926962 QDRAFGWMUPMLOL-SNVBAGLBSA-N 356.813 3.846 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)([C@H]2CCCOC2)N1 587733974 QHBJCCBUENDOHI-ZUCKAHLUSA-N 367.262 3.658 30 1 FHEF C/C(=N\O)c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1 1772605646 UPAQAUZTCBNXCV-KGENOOAVSA-N 357.841 3.501 30 1 FHEF CCOC(=O)[C@@H]1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1 13439620 SWLNWRPERFZMQP-GOSISDBHSA-N 354.381 3.931 30 1 FHEF CCOc1cc2c(cc1O)/C(=N\OC)C[C@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]21 169329675 UEBKXOVVEDPLRF-BQLHWHMFSA-N 359.466 3.816 30 1 FHEF COc1ccc(/C=C/c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1 200844694 VEAPEAJGQZSBHE-GORDUTHDSA-N 360.369 3.932 30 1 FHEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 4050043 NUSCJYKVEGTJQK-SJLPKXTDSA-N 371.799 3.601 30 1 FHEF CC(=O)O[C@@]12C=C(C)C(=O)C1=C[C@@]1(C)CC[C@@H](O1)C(C)(C)CC[C@H](C)C2=O 2356434843 GOQWCTFIXBWPPB-UFOSLMCYSA-N 374.477 3.707 30 1 FHEF CC(=O)O[C@]12C=C(C)C(=O)C1=C[C@@]1(C)CC[C@@H](O1)C(C)(C)CC[C@H](C)C2=O 2356434844 GOQWCTFIXBWPPB-YLBNWIERSA-N 374.477 3.707 30 1 FHEF CC(C)[C@H]1[C@H]2C[C@@]3(C)O[C@H]3[C@@H]2C[C@@](C)(O)C[C@H]1OC(=O)c1ccc(O)cc1 2356571317 OAAGMUNVGZQOOT-CJQILIKBSA-N 374.477 3.528 30 1 FHEF COC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2)s1 35259982 QJTZYPRUHLGJOA-CYBMUJFWSA-N 372.446 3.820 30 1 FHEF N#Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1N 587581723 XJVWAPCKCZENTK-RXVVDRJESA-N 358.353 3.549 30 1 FHEF C#CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)OC 587902297 QCNCBYSAGXHBMH-UHFFFAOYSA-N 354.789 3.547 30 1 FHEF N#CC[C@]1(c2cc(Cl)ccc2Cl)NCCc2nc3ccccn3c21 962986283 RYUFEDNTDKVDBQ-GOSISDBHSA-N 357.244 3.944 30 1 FHEF CCCCCCCCCCCCNC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C 36338604 HVTUFPMGXLABSX-SFHVURJKSA-O 372.574 3.756 30 1 FHEF O=C(NC1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1 40403890 USUCAZIRMCQLIM-UHFFFAOYSA-N 353.377 3.907 30 1 FHEF Cc1cc(Nc2cc(C)c(C#N)c(NCCCCCC(C)(C)O)n2)n[nH]1 71333114 PKQCUGMTXSBKHJ-UHFFFAOYSA-N 356.474 3.780 30 1 FHEF CCOc1ccc(Oc2cc(/C(=N/O)NCc3ccccn3)ccn2)cc1 72100940 NRWJHZAJRCMWJM-UHFFFAOYSA-N 364.405 3.593 30 1 FHEF CCCCCCCc1[nH]c2cc(F)ccc2c1C(=O)N[C@H]1CCOC1=O 587635264 IWNQMKZOPSVXLK-INIZCTEOSA-N 360.429 3.865 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2CCN2)cc1 587883655 RDBRUNOBTMJXRP-IBGZPJMESA-N 373.283 3.738 30 1 FHEF CCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1O 653899356 GJXMVBYYKCTZSU-GOSISDBHSA-N 351.402 3.714 30 1 FHEF C=C1C[C@H](OC(C)=O)C=C(C)CC[C@@H]2C(=C[C@H](O)C=C(C)C)C(=O)OC[C@H]12 2356421923 ZGAHUHRHYLVQEU-ANTGDGSKSA-N 374.477 3.647 30 1 FHEF COc1cc(O)c(OC(=O)CC(C)C)c(O)c1C(=O)C=Cc1ccccc1 2356609328 WHHBBIITEOAERR-UHFFFAOYSA-N 370.401 3.954 30 1 FHEF C=C(C)[C@@H]1CC[C@]23C(=O)C(=C)[C@H](C[C@@H]2OC(C)=O)C[C@@]32OC(=O)CC[C@@]12C 64527658 GTSBYDSLDSOPCU-RUNIHDHWSA-N 372.461 3.522 30 1 FHEF CCC/C(=N\c1ccc(N)cc1)C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O 101751351 HYMFXVNMIAPJKO-FEMWLQECSA-N 358.438 3.742 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(Br)c2nccn12 587912151 BRBNVFXQVWIFJQ-UHFFFAOYSA-N 362.614 3.554 30 1 FHEF C=C(C=C(C)[C@H](O)CC)C[C@@H](C)C=C(C)C[C@]1(CO)OC(=O)C(C)=C1O 2356802925 WNUSFUINWQYRHT-XMLVGPMBSA-N 364.482 3.742 30 1 FHEF C[C@H](CC[C@H]1C(C(=O)O)=CC(=O)[C@H]2C(C)(C)CCC[C@@]21C)CC(=O)O 13330333 BNEIWLJTTLILKL-SYSLWLLYSA-N 350.455 3.920 30 1 FHEF C[N+]1(CC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c24)CCCC1 28902606 HMSOUTBGZRPEIN-UHFFFAOYSA-O 372.448 3.625 30 1 FHEF C=CCNC(=O)[C@@H](CCCC)N(C(=O)c1cccnc1)C1CCCCC1 28952883 QIIIZJHYZBKWRZ-LJQANCHMSA-N 357.498 3.718 30 1 FHEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(COC(C)=O)[C@@H]2[C@@H](O)C[C@@H]1C3 38260920 STKATYQLPUCIPH-IZULFBDQSA-N 360.494 3.668 30 1 FHEF Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1cccc(C(N)=O)c1 73296364 IFGMYGAMCFVJHX-UHFFFAOYSA-N 364.836 3.704 30 1 FHEF N#CCCCn1c(O)c(N=NC(=O)[C@@H](O)c2ccccc2)c2ccccc21 299813036 HBXDKWHLKWRDJO-SFHVURJKSA-N 362.389 3.995 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccccc1Oc1nccn(C)c1=O 587902679 LFZYTRSPGMRLOS-UHFFFAOYSA-N 366.804 3.634 30 1 FHEF C=CCn1nc(C)c([C@H]2c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1C 962627051 GNCOYLZEMRKAMU-RBZFPXEDSA-N 355.482 3.669 30 1 FHEF C#CCCCOc1ccc2cc(C(=O)Nc3ccc(F)cc3)c(=O)oc2c1 103270381 RPXZHPFEEJZXPY-UHFFFAOYSA-N 365.360 3.977 30 1 FHEF C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@@H]1OC(C)=O 2356483563 OZOJWAKLTZBJIF-NNTBROACSA-N 362.510 3.913 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O 2356732054 VDYLVWGBLQNNAW-QWSDNZPMSA-N 361.482 3.767 30 1 FHEF Cc1ccc(/C(=N/O)N(C)Cc2ccco2)c(OCc2ccccc2)n1 72180563 ZCQCLHCBEXDTBF-QOCHGBHMSA-N 351.406 3.830 30 1 FHEF C#CCOc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc1 45358508 FITGPSUYSCFUMG-XYOKQWHBSA-N 352.386 3.621 30 1 FHEF CS(=O)(=O)c1ccc(-c2c(-c3ccncc3)[nH]c3ccc(C#N)nc23)cc1 40957413 MCNADUQAZBSKQC-UHFFFAOYSA-N 374.425 3.567 30 1 FHEF CCCCCCCCc1ccc(-c2noc(C3CN(C(=N)N)C3)n2)cc1 148299423 LQDHLBQHGIAEFO-UHFFFAOYSA-N 355.486 3.932 30 1 FHEF CC(C)[C@H]1/C=C/[C@](C)(O)CCC[C@]2(C)O[C@@H]2[C@@H]1OC(=O)c1ccc(O)cc1 238761277 MCAPPIGAISUYCT-UBHFDXNHSA-N 374.477 3.838 30 1 FHEF COc1ccc(C(=O)/C=C/c2ccc(C(=O)N3CCCCC3)cc2)c(O)c1 96921675 KQVJPGYXPWOXIL-KPKJPENVSA-N 365.429 3.923 30 1 FHEF Nc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CCC2 587886727 WLAKKWZLBADSDZ-UHFFFAOYSA-N 373.283 3.775 30 1 FHEF N#Cc1cc2nc(CCNc3ccc(Br)cc3)[nH]c2cc1C#N 586995298 JHJLNVTWKIWVGA-UHFFFAOYSA-N 366.222 3.723 30 1 FHEF COc1ncc(C#Cc2cc(Cl)ccc2OC)c(N2CCCCC2)n1 587903453 RSSOPRIZNPVAIL-UHFFFAOYSA-N 357.841 3.537 30 1 FHEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1S 587896782 PONDGAWVUDFXSY-UHFFFAOYSA-N 365.285 3.575 30 1 FHEF C=C(CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]21C)[C@H](O)CO 2356486067 DANBTIIHDBBCPU-BBPUYGCGSA-N 350.499 3.628 30 1 FHEF CC(C)=C(C)CC(=O)[C@H](C)CCC[C@@]1(C)O[C@@H]1CCC(=CCO)CO 2356513378 XOQOYSLEFSUUEO-MAODMQOUSA-N 352.515 3.957 30 1 FHEF C=C[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 39009629 KIOFINGEIWYSNY-HGDOQPSOSA-N 374.521 3.625 30 1 FHEF Cc1ccc2nc(Cl)c(/C=N/n3c(C)cc(C)c(C#N)c3=O)cc2c1 72114625 ZOXDTOKIFHGMNJ-LSHDLFTRSA-N 350.809 3.729 30 1 FHEF COc1ccc(/C=C/C(C)=N/OCC(=O)Nc2ccc(OC)cc2)cc1 49069791 FZXVZGCVQYAROT-HTKBAEJBSA-N 354.406 3.748 30 1 FHEF CC[C@H](C)CC(=O)O[C@@H]1c2c(C)coc2C[C@@]23O[C@@H]2C[C@@H](O)[C@H](C)[C@@]13C 238782376 PBUHVRQHPIAMIN-GOWRXGRDSA-N 362.466 3.709 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(C(=O)OC(C)(C)C)cc1N 587907954 IUPABIZNSURHEQ-UHFFFAOYSA-N 358.825 3.681 30 1 FHEF N#Cc1cc2nc([C@@]3(N)C[C@@H]3c3ccccc3F)[nH]c2cc1C(F)(F)F 587154371 DTBRIEJENTUGLM-SJKOYZFVSA-N 360.314 3.934 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc([N+](=O)[O-])c1C 587903942 WCGIKTSXFPNFNS-UHFFFAOYSA-N 359.765 3.752 30 1 FHEF Nc1ccc(S)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895926 IHWXTWFLSORYBJ-UHFFFAOYSA-N 365.285 3.575 30 1 FHEF COCCOc1ccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1[N+](=O)[O-] 587265595 PUEAKXKHZSNEKD-UHFFFAOYSA-N 372.768 3.688 30 1 FHEF C#CCCC[C@@H]1CC[C@]2(CC1=O)NCCc1cc3cccc(OC)c3nc12 963059707 TVEDWNGQMHGTQG-WAIKUNEKSA-N 362.473 3.757 30 1 FHEF C=CCn1cc(/C=C(/C(C)=O)n2cc([N+](=O)[O-])nc2C)c2ccccc21 1857576695 MUHPYHDRQSDGMW-ZDLGFXPLSA-N 350.378 3.828 30 1 FHEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]34CO[C@@H](C4)[C@@]12F 1857579401 SAKSIVSPCSOXMD-OAUGPMCWSA-N 374.452 3.675 30 1 FHEF C=CCN1c2cc(Cl)ccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F 14943932 AQUYKXWFJMCWFW-INIZCTEOSA-N 354.759 3.999 30 1 FHEF C=CCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1C(C)C 28953801 NYHOAVINUGKMQK-AWEZNQCLSA-N 352.356 3.956 30 1 FHEF C#CCOc1cc(/N=c2\sc(=S)n3n2CCCC3)c(F)cc1Cl 103282775 QORHTUCXBAALLL-JXAWBTAJSA-N 369.874 3.911 30 1 FHEF C=C(CC(=O)/C(C)=C/CC[C@@]1(CO)O[C@H]1CC/C(C)=C\CO)C(C)C 523042043 DUJPVMUXBHRTDS-GQZUOHQNSA-N 350.499 3.733 30 1 FHEF biogenic C=CC[C@]12C=C(OC)C(=O)C(OC)=C1O[C@H](c1ccc3c(c1)OCO3)[C@H]2C 2356608701 GAIYJSQKRRARSH-CECALHEMSA-N 370.401 3.656 30 1 FHEF Oc1ccc(/C=N/n2c(S)nnc2-c2cccc3ccccc23)c(O)c1 2382218109 GNQYVSAZXYWEFM-RGVLZGJSSA-N 362.414 3.680 30 1 FHEF CC(=O)OC/C=C1/CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 254047907 SUFJHQFIKDZJAJ-NWNLVLLISA-N 372.505 3.979 30 3 FHEF CCCOc1cc(C#Cc2ccc(CC[C@H](C)NC(C)=O)cc2)ccn1 113410988 CYIUBNOTBQRUKU-KRWDZBQOSA-N 350.462 3.727 30 1 FHEF CCCCCCCCC(=O)/C=C/CCCCCCC(=O)NC[C@@H](O)CO 66098225 YAYQNRZQHIMUNZ-IZLCOFNUSA-N 369.546 3.672 30 1 FHEF CCCCCCCC=C(C)[C@H](O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)OCC 2356559222 ATSNGULFDLCUIL-FHWLQOOXSA-N 367.530 3.844 30 1 FHEF COC(=O)C1=CC(=O)C[C@H](C)CCC[C@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1 2356694735 FDULQXJIBZLYBH-VKJFTORMSA-N 364.482 3.692 30 1 FHEF COC[C@H](C)N/C(=N\O)c1cccnc1Oc1cccc(C(F)(F)F)c1 72184064 ZMHPLAOGDWNAGF-NSHDSACASA-N 369.343 3.653 30 1 FHEF COC1=C(O)c2c(O)cc(C)c3c4c(c(O)c(c23)C1=O)C(C)(C)[C@H](C)O4 238771741 VZWSSCQUCMSKLE-QMMMGPOBSA-N 356.374 3.687 30 1 FHEF C=C(C)[C@@H]1CCC2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C(=O)OC)c(o3)C1)OC2=O 257157211 PPHCYWKQJLNLQQ-NQOJYDBWSA-N 372.417 3.667 30 1 FHEF N#C[C@H](F)[C@]1(c2ccco2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558216 VKERPOUTLUOSOM-XAUMDUMWSA-N 365.316 3.704 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)n[nH]c1-c1ccccc1 587903968 XCZNWCRKVIQMEO-UHFFFAOYSA-N 352.777 3.837 30 1 FHEF C[C@]1(CC(F)(F)F)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696007 JTHVSWPANBGIFV-CMPLNLGQSA-N 359.241 3.611 30 1 FHEF Cc1cc2c(cc1C)[n+]([O-])c(C(=O)/C=C/c1ccccc1Cl)c(C)[n+]2[O-] 5810840 JBEIDDVYGJSQLK-CMDGGOBGSA-N 368.820 3.581 30 1 FHEF CC(/C=N\N=C(N)N)=C\[C@H]1CC[C@]2(O)C[C@@H](C3CCCCC3)CC[C@]12C 169316342 NXAAQPPPRXVFOX-ZTAXHQCDSA-N 360.546 3.720 30 1 FHEF CCCCC/C=C\C[C@H](C=O)[C@@H](/C=C/[C@H](O)CCCC(=O)O)C(C)=O 169622120 NAVKVZDJPSOUFI-GJXUSZJUSA-N 352.471 3.705 30 1 FHEF COC1CCC2(CC1)Cc1ccc(C#CC(C)C)cc1[C@]21N=C(C)C(N)=N1 169708773 LWCYPSYNLAAESS-ZUEZHPSSSA-N 363.505 3.810 30 1 FHEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2ccccc2)C1 1857592881 ZUJONUMLLNEUQT-QTCOBDOFSA-N 352.434 3.501 30 1 FHEF C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(Cl)c(Cl)c1 4670908 NEVXVAUJNFYFMT-UHFFFAOYSA-N 358.228 3.870 30 1 FHEF N#Cc1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 114592715 OZQKIFQKNMBKAN-HXUWFJFHSA-N 350.349 3.577 30 1 FHEF C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](O)/C=C(\C)CC[C@H]12 139605146 VZFHEYSZOLTWDN-SJEBAXGUSA-N 374.477 3.790 30 1 FHEF C=CCc1cccc2nc(CNS(=O)(=O)/C=C\c3ccc(C)cc3)[nH]c12 586940637 BKIMCHOMRLGXLV-SEYXRHQNSA-N 367.474 3.690 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@H]2CO2)c1 587881938 GWKRTIXNUAXMIO-GOSISDBHSA-N 360.240 3.775 30 1 FHEF COc1cc(C(F)(F)F)ccc1/C=C/C(=O)c1c(O)cc(C)oc1=O 1857768266 KVEANSYFMWEXBN-GQCTYLIASA-N 354.280 3.577 30 1 FHEF CC(=O)OC1=CC2=CC[C@H]3[C@H]4CCC(=O)[C@@]4(C)CC(=O)[C@]3(S)[C@@]2(C)CC1 2356318241 AQIYOMKPFQCODB-ZALSBGIRSA-N 374.502 3.807 30 1 FHEF CCCCCCCC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1 8674026 QBTDKFDHASLPOO-LJQANCHMSA-N 365.857 3.684 30 1 FHEF CC1=[N+](C)N(c2ccccc2)C(=O)[C@H]1/N=C/c1c(Cl)cccc1Cl 101634738 NUHLJLPQJFXWKP-RYFGYPJOSA-N 361.252 3.846 30 3 FHEF C=C(C)[C@H]1Cc2c(ccc(O)c2O)[C@@H]1CC(=O)c1ccc(O)cc1OC 2356481697 YUFRMAIFQLLTCL-CVEARBPZSA-N 354.402 3.917 30 1 FHEF COc1cc(/C(=N\N)c2csc(-c3ccccc3)n2)cc(OC)c1OC 72114789 LIBKINVTTFUBDS-OQKWZONESA-N 369.446 3.547 30 1 FHEF N#Cc1cnc(-c2ccccc2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1 1911580268 AYLOKWSHQAMLFR-PMACEKPBSA-N 371.419 3.622 30 1 FHEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2[nH]cnc2c1 587911781 RAOLDSBXJKPCNR-UHFFFAOYSA-N 354.793 3.801 30 1 FHEF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1C#N 587573603 SZJBATZQZQFWMN-UGKGYDQZSA-N 373.364 3.975 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(/C=C\C(=O)O)c(OC)cc1OC 587901198 VJNOHXSIYJFRTR-TWGQIWQCSA-N 372.804 3.863 30 1 FHEF CC[C@H](C#N)[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962930880 WOGHEKNHOLDMDV-XWRIVVANSA-N 366.417 3.548 30 1 FHEF Cn1cc(-c2cn3c(Cc4ccc5ncccc5c4)cnc3cc2C#N)cn1 205316272 IKMRYFXXYRQYKE-UHFFFAOYSA-N 364.412 3.745 30 1 FHEF CC=CCCC(=O)O[C@@H]1C=CC2=CC(=O)C(=C(C)C(=O)O)C[C@@]2(C)[C@H]1C 2356328317 RYRWDTCJZOGBTD-HLLQZAQXSA-N 358.434 3.767 30 1 FHEF CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCCc1ccccc1 6733276 BHIZMEYNFWBYSG-HXUWFJFHSA-N 358.459 3.839 30 1 FHEF CC(C)(COC(=O)c1ccccc1)CC1=C(O)c2ccccc2C(=O)C1=O 100076947 IEHVESOICXKEAC-UHFFFAOYSA-N 364.397 3.994 30 1 FHEF biogenic,in-vitro CC[C@H](C)C(=O)Oc1c(O)cc(OC)c(C(=O)/C=C/c2ccccc2)c1O 59230706 ZYWRDXVAUPKYLO-NHAQELONSA-N 370.401 3.954 30 1 FHEF CCCC#CC#C[C@H](O)CCCCCCC=CC#CC#CCCC(=O)O 2356561125 QGZIGGVDPDGDRQ-QFIPXVFZSA-N 352.474 3.923 30 1 FHEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCSCC2)c(C)c1 72101025 FQRRTSNJTBFOTG-UZYVYHOESA-N 357.479 3.984 30 1 FHEF CN1[C@H]2C[C@@H](OC(=O)Nc3ccc(F)cc3-c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 1911577535 JXUDJJIKYUMXJI-DHEZPFDPSA-N 368.408 3.654 30 1 FHEF CCCCCCCCc1ccc(CNC(=O)[C@@H]2CCCN2C(=N)N)cc1 299853873 RJHFYCXQNHVPJY-IBGZPJMESA-N 358.530 3.564 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@@H]2CCCCNC2=O)cc1 587907206 GYURLXQBCAQVMN-HXUWFJFHSA-N 369.848 3.796 30 1 FHEF CCOC(=O)c1cc2ccc(C#Cc3cc(Cl)ccc3OC)cn2n1 587912075 AFQIPMHPSFMNDC-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897615 MLLAIJFUWFJAJZ-UHFFFAOYSA-N 366.269 3.968 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C2(CN)CCOCC2)cc1 587906153 SFQWDQWDECSQLM-UHFFFAOYSA-N 355.865 3.755 30 1 FHEF C=CC[C@@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C 13372779 SSPDVRMNHFFRCE-SUOKRHBISA-N 372.417 3.531 30 1 FHEF biogenic,in-vitro CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC[C@H](C)F)cc2)cc1 169706336 LPJZEUVEFWWCNL-DLBZAZTESA-N 353.437 3.890 30 1 FHEF COc1cccc2c(=O)c3c(O)cc(OC[C@H](S)CCl)cc3oc12 115718695 LCBXYYJTLICSSW-SNVBAGLBSA-N 366.822 3.576 30 1 FHEF C=C1CCC=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@H](C(C)C)[C@@H](O)[C@H]1O 2356512810 FRXDKKVUQWMISA-XSDIEEQYSA-N 374.477 3.598 30 1 FHEF CCCCCCCCCc1cc2cn([C@@H]3CC[C@@H](CO)O3)c(=O)nc2o1 42784655 IQKXBKDHCXQKLM-ROUUACIJSA-N 362.470 3.953 30 1 FHEF CCCCCCCCCOc1ncnc2c1ncn2[C@@H]1CC[C@H](CO)O1 43362133 WMNUBZXPBYVZTC-CVEARBPZSA-N 362.474 3.626 30 1 FHEF C=CC[C@]1([C@H](C)C(=O)c2ccc(OC)c(OC)c2)C[C@@H](OC)C=CC1=O 238731254 QAEMYCJMFNDALC-IVZHQMGZSA-N 358.434 3.629 30 1 FHEF CCCCCCCCN1CN2Cc3ccc(C)cc3[C@@H]2CS1(=O)=O 96020137 RFPXQCDPKLIZCQ-IBGZPJMESA-N 350.528 3.815 30 3 FHEF Cc1cccc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccccc2)c1 299852381 RAGOCHKNLKWJRL-UHFFFAOYSA-N 356.381 3.641 30 1 FHEF CCCCCc1cn([C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1 299835438 VZBWKIVNSGBRDV-FQEVSTJZSA-N 365.433 3.537 30 1 FHEF COc1cc2c(cc1O)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2 653895018 LQKGQMXOOLGDAM-YBFXNURJSA-N 363.457 3.978 30 1 FHEF C[C@]1(c2nc3cc(C#N)cc(Cl)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587172890 OVLHPUGUYVFNMR-GOSISDBHSA-N 355.756 3.855 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C(N)=O)c1 587904183 DVYCUWMAGQATRL-UHFFFAOYSA-N 364.626 3.610 30 1 FHEF CCc1nc(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccc(C)cc2)nc1 169308653 FYUXYDHCNIKHKD-HNNXBMFYSA-N 357.461 3.729 30 1 FHEF Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1cccnc1)[C@@H](C#N)C(=N)O2 169690848 MMDCAGDFNAUWRM-WBVHZDCISA-N 363.808 3.870 30 1 FHEF C/C(=N\c1c(O)ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c12)C(=O)O 40503466 BRDFOHCZYLXEGE-WSDLNYQXSA-O 362.409 3.798 30 1 FHEF N#Cc1cccc(NC(=O)c2cc(Sc3nncs3)c(F)cc2N)c1 45348081 IRBIWYIYRJRFAC-UHFFFAOYSA-N 371.422 3.535 30 1 FHEF Cc1ccc(/C(=N/O)NCc2ccc(C)o2)c(OCc2ccccc2F)n1 72183579 MFDIVBOTBWYRAZ-UHFFFAOYSA-N 369.396 3.935 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N)c(C#N)c2)N1 587745310 FFTWCKFLJMLNCB-XLFHBGCDSA-N 360.230 3.666 30 1 FHEF C#CC=CCCCC#CC#CC#CCCCCCCCC#C[C@H](O)C(=O)O 2356439431 QTBVJKDCVFGFAY-QHCPKHFHSA-N 362.469 3.536 30 1 FHEF C=C(C)[C@H]1C=CC2=C[C@@H](OC2=O)[C@@H](C(=C)C)c2cc(C(=O)OC)c(o2)C1 2356465288 MVRBAGAFRPZIOR-BOFPYLFWSA-N 354.402 3.882 30 1 FHEF CN(C)Cc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)cc2)ccc1O 103231940 JDZVBMVXLURSCR-STQRUKIJSA-N 365.429 3.897 30 1 FHEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@@](C)(COC(C)=O)[C@H]1CC3=O 2356329785 LUHBOTKDTDNYKX-GQLGQXKZSA-N 358.478 3.877 30 1 FHEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)C[C@@H]3O[C@]312 2356510909 QONQRTHLHBTMGP-FYOOKMCLSA-N 372.505 3.621 30 1 FHEF COc1cccc([C@H]2NC(=S)N(Cc3ccccc3)C(C)=C2C(C)=O)c1 199727902 SDPSKTATXIKIEZ-HXUWFJFHSA-N 366.486 3.990 30 3 FHEF CCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)CCC(C)C 143414427 LLIRZQIFVKEHLK-CMDGGOBGSA-N 372.513 3.673 30 1 FHEF N#Cc1cc(Br)c2[nH]c(/C=C/C(=O)Nc3ccccc3)nc2c1 587245480 YHCBCNQXHFENLA-VOTSOKGWSA-N 367.206 3.849 30 1 FHEF COc1cc2c3c(c1)O[C@H](c1ccc(Br)c(C#N)c1)[C@@H](C2)C3=O 587413340 MVTMNZMIXFGMEI-SCLBCKFNSA-N 370.202 3.818 30 1 FHEF COC(=O)c1ccc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c2c1OC 587966255 TZUFJZAIGFXDKT-ZHACJKMWSA-N 350.374 3.563 30 1 FHEF CCOCCNC(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904441 MBGONXIFGKLMKY-UHFFFAOYSA-N 357.837 3.515 30 1 FHEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CO1 200412396 OLECGRIPMRAFQX-VEBYDWMWSA-N 356.418 3.733 30 1 FHEF COc1ccc2c(c1O)CCC=C2C(=O)c1cc(OC)c(OC)c(OC)c1 1857655206 FUTKPOUBECUZII-UHFFFAOYSA-N 370.401 3.639 30 1 FHEF CC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)OC(C)=O)C2(C)C)CC1=O 2356464498 LTNDZDRYUXNFCU-QXAKKESOSA-N 360.450 3.893 30 1 FHEF C=C(CC(=O)[C@H](C)CCC[C@@]1(C)OCC(=CCO)CC[C@@H]1O)C(C)C 2356441834 GFGVUFXKCXIGEE-TYCQWZJGSA-N 352.515 3.813 30 1 FHEF O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1cncc(Br)c1 101412675 RJGHTDGCPLRUGJ-BJMVGYQFSA-N 363.598 3.716 30 1 FHEF COc1cc(NC(=O)/C=C/C(=O)c2cc(C)c(OC)c(C)c2)cc(OC)c1 95588843 JBWYKJKIDDCPLH-VOTSOKGWSA-N 369.417 3.707 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)Cn1ccnc1 587901495 FSURXXJKEIOIOB-UHFFFAOYSA-N 350.805 3.828 30 1 FHEF CC(=N)[C@H](C#N)C(=O)CSc1nnc(Nc2c(C)cccc2C)s1 4005355 IFBLGDZARQGEQB-LBPRGKRZSA-N 359.480 3.739 30 1 FHEF C/C(NN1C(=O)c2ccccc2N[C@H]1c1ccccc1)=C1/C=CC=CC1=O 104004429 UMEBFSZXVDPXAV-RLHAVTDZSA-N 357.413 3.727 30 3 FHEF COc1cc(C=CC=CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O 2356485527 JUDCTVXWYFNGQQ-UHFFFAOYSA-N 352.386 3.967 30 1 FHEF CC=C(C)C(=O)OC[C@]1(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]31 2356737788 DXXNRRAYPLARAY-UQXDBHSJSA-N 374.477 3.625 30 1 FHEF CC=NOC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 2356831378 JONPJLWSLSMAKC-BYPYZUCNSA-N 371.102 3.570 30 1 FHEF Cc1ccc(/C(=N/O)NCc2ccco2)c(OCc2cccc(F)c2)n1 72184619 SECWFLBDDFDCIX-UHFFFAOYSA-N 355.369 3.627 30 1 FHEF N#Cc1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1 40764058 DNJLGPOTNUZJMO-UHFFFAOYSA-N 351.797 3.906 30 1 FHEF CCc1cc2c(cc1O[C@H]1CCOC1)Cc1c-2n[nH]c1-c1ccc(C#N)nc1 95921202 OAWMFMUHXBYJGX-KRWDZBQOSA-N 372.428 3.645 30 1 FHEF in-vitro COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C(=NO)[C@@H]2C)cc1OC 253681954 IAWXBXIBZWWNHY-NSPYISDASA-N 357.406 3.681 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)c2ccncc2)N1 587779781 VZNFLLSICSLVAO-OMXAPOSASA-N 363.230 3.541 30 1 FHEF N#Cc1ccc(N2C(=O)[C@H]3Cc4ccccc4N3C2=S)cc1C(F)(F)F 1772622683 RGTXJYDVLMMJOS-OAHLLOKOSA-N 373.359 3.640 30 1 FHEF Cc1ccc(/C=N/NC(=S)NCCc2c[nH]c3ccc(Cl)cc23)nc1 1857570913 VZAJDFRODYVNHO-FOKLQQMPSA-N 371.897 3.565 30 1 FHEF CCC=CCC(=O)C=CC=CC=CC=C[C@@H](O)[C@H](O)CC=CCCC(=O)O 2356343769 UKRCOMRGFCFHQM-NHCUHLMSSA-N 374.477 3.670 30 1 FHEF CC(C)=CC[C@@](C)(OC(=O)C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 59587854 KBRPSBNVJCZENX-OAQYLSRUSA-N 372.417 3.717 30 1 FHEF biogenic,in-vitro CCOC(=O)C1=C(Nc2ccc(Cl)c(C(F)(F)F)c2)SCC1=O 101701229 HZQNOZHJMWVHLH-UHFFFAOYSA-N 365.760 3.861 30 1 FHEF O=C(O)c1cccc(/N=C2\C(Cl)=C(O)O[C@@H]2OC(=O)c2ccccc2)c1 100888144 PBZUDAQSSDLDGD-OFBHVFLISA-N 373.748 3.637 30 1 FHEF C=CCn1c(O)c(/N=N\C(=O)CNC(=O)c2cccs2)c2ccccc21 102676924 OOAOJZZXRBJNFG-MRCUWXFGSA-N 368.418 3.635 30 1 FHEF C[C@@H]1Oc2ccccc2/C(=N/OCc2ccccc2F)[C@@H]1n1ccnc1 66112728 JAHGWEGDZLQRHQ-KEVKDDMLSA-N 351.381 3.965 30 1 FHEF N#Cc1cccc([C@@]2(O)CCN(C(=O)c3ccccc3)[C@H]3CCCC[C@@H]32)c1 71318068 YABXQTFSCBUJLV-FUDKSRODSA-N 360.457 3.851 30 1 FHEF CCCCCCCCCCCCC(=O)[C@@]1(O)C(=O)C=C[C@@H]1OC(C)=O 85584385 NTQWRCCBLDPDFL-VQTJNVASSA-N 352.471 3.668 30 1 FHEF biogenic,in-vitro N/C(=N/C(=O)/C=C/c1ccccc1)NN=C(c1ccccc1)c1ccccc1 49045384 VOOYMTDWFQWKOH-WUKNDPDISA-N 368.440 3.583 30 1 FHEF O=C(O)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586911059 VAGSJGCMIYOWKA-HXUWFJFHSA-N 370.449 3.911 30 1 FHEF CCOC(=O)[C@H]1C(=O)C=C(NCCc2ccccc2)C[C@H]1c1ccccc1 101706540 AFMKEASAROHZSR-RBBKRZOGSA-N 363.457 3.639 30 1 FHEF O=C(NO)c1ccc2c(c1)C[C@H](Nc1ccc(Br)cc1)CC2 113843413 YJSXGGIIMGDPMK-MRXNPFEDSA-N 361.239 3.538 30 1 FHEF N#Cc1cc(Br)c2[nH]c(-c3cc(=N)[nH]c4ccccc34)nc2c1 587254697 WZXXRAPZKWUBMU-UHFFFAOYSA-N 364.206 3.825 30 1 FHEF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1C#N 587573600 SZJBATZQZQFWMN-DENIHFKCSA-N 373.364 3.975 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(=NC(=O)OC(C)(C)C)cc[nH]1 587913037 FYLBFVXGMYNEFT-UHFFFAOYSA-N 358.825 3.912 30 1 FHEF CCCc1c(O)ccc2c1O[C@]([C@@H](C#N)C(=O)OCC)(C(C)(C)C)CC2=O 587470647 VMDWIUHIYXLLJG-YCRPNKLZSA-N 373.449 3.798 30 1 FHEF N#CCC[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588312 SNOLIHLZSOOZKN-KNQAVFIVSA-N 372.380 3.948 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C=O)c1N 587899362 BSUHOQBLDVNJJJ-UHFFFAOYSA-N 364.626 3.906 30 1 FHEF CCN1CCN(c2ccc(/C=C3/Cc4ccc(OC)cc4C3=O)cc2)CC1 1772599045 DXPZKYDRQRYZAM-RGEXLXHISA-N 362.473 3.660 30 1 FHEF Cc1cccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3c(O)cccc32)c1C 102397068 RLQRLTXYOSCLGD-OCKHKDLRSA-N 365.385 3.721 30 1 FHEF CC[C@H](C)[C@H](C[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O 29550926 UWKBMLKSEHDNOL-LEUOFYLZSA-N 363.523 3.656 30 1 FHEF Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(C#N)n3C)cc2)cc1 34948758 SQAKCCOKXHKQED-UHFFFAOYSA-N 351.431 3.673 30 1 FHEF C=CCCOc1ccc([C@@H](O)[C@H]2OC(=O)c3c(OC)cc(OC)cc32)cc1 2382216530 JGNUEOBXLLNBBN-UXHICEINSA-N 370.401 3.604 30 1 FHEF CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC)ccc21 473107467 JCBNPHCUQYEXOQ-NBVRZTHBSA-N 356.466 3.831 30 1 FHEF N#Cc1c(N2CCC(c3c(F)cccc3F)CC2)ccn(CC2CC2)c1=O 299829616 USGOUABIEQPQLW-UHFFFAOYSA-N 369.415 3.792 30 1 FHEF C#CCCCO[C@@H]1CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587810754 LNYBUVQNLUVGPY-PJSAGSTRSA-N 366.274 3.910 30 1 FHEF CCc1cc(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882981 QHVLBMFUFVVBGA-UHFFFAOYSA-N 361.272 3.848 30 1 FHEF C[C@@]1(CC(F)(F)F)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696008 JTHVSWPANBGIFV-JQWIXIFHSA-N 359.241 3.611 30 1 FHEF CC(C)=CCC/C(C)=C\[C@H]1C[C@](C)(O)[C@H](CC2=C(O)CC[C@H](O)C2=O)O1 13307858 XGLAPBBTLVEMKF-CKMRUPAESA-N 364.482 3.514 30 1 FHEF C=CC(C)(C)c1cc([C@@H]2COc3cc(O)ccc3C2)c(OC)c(O)c1O 14825550 MJNMCRGAYOIQTB-ZDUSSCGKSA-N 356.418 3.994 30 1 FHEF biogenic,in-vitro CCCCCCCCN1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C1 49762492 HDFZPFSGJMRODB-IBGZPJMESA-N 374.525 3.806 30 1 FHEF N#Cc1ccc(Nc2c(N[C@H](c3ccccc3)C(F)(F)F)c(=O)c2=O)cc1 100767472 LNSMYSIDVMYYTH-GOSISDBHSA-N 371.318 3.613 30 1 FHEF CC(=O)OC[C@]1(O)C[C@@]23CC[C@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100784193 FCHGRGOUMXZTFS-BIBIXIOVSA-N 362.510 3.892 30 1 FHEF endogenous,in-man C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4[C@@H]4C[C@@H]4[C@@H]3[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 261180655 WAORTEATHIIKSN-BPZZROPBSA-N 352.474 3.916 30 1 FHEF N#Cc1cc2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)[nH]c2cc1C#N 587109776 UMOVFDWOGPEPJP-UHFFFAOYSA-N 356.263 3.690 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2cc(F)cc(C(=O)O)c2[nH]1 587228067 HNCFCEVMUNWEOM-UHFFFAOYSA-N 363.433 3.810 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncnc2ccccc12 587889527 MXDWAMVBMQARDF-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2NCCc3nc[nH]c32)cc1 587906942 ZVVFOBHWHGIQLZ-FQEVSTJZSA-N 363.848 3.707 30 1 FHEF COC(=O)C=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C 1857611658 MVLYYRYIEZOWIZ-QTBWBUICSA-N 356.462 3.797 30 1 FHEF CC(=O)O[C@H]1CCC(C)(C)[C@H]2CC[C@@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@H]4[C@]12C 1857619867 VOQKNLADBYUHAV-YNWCVRRFSA-N 374.477 3.554 30 1 FHEF CC1=C(CSC(=S)NCc2ccncc2)C(=O)c2ccccc2C1=O 1857750646 QPNNGZJANUJMSF-UHFFFAOYSA-N 368.483 3.585 30 1 FHEF CSC=C(C)C(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@@]2(C)[C@@H]1C 2356441118 GDVJBLHFEZZYGQ-DUXSXAKTSA-N 364.507 3.808 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C[C@@H]1O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C 2356470849 FRJUAHMCMUPARH-JSKFIWTKSA-N 358.434 3.845 30 1 FHEF CC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)[C@H](OC(=O)c2ccc(O)cc2)C1 2356732039 TUSFMTSATFETGD-DOSYZEEDSA-N 374.477 3.838 30 1 FHEF COc1ccc(OC)c(/C=N/c2c(C#N)ncn2Cc2ccc(F)cc2)c1 2382222131 RSKDEBFUDIVLLU-FOKLQQMPSA-N 364.380 3.710 30 1 FHEF CC1=C2C(=NC3=C(C(=O)CCC3)[C@H]2c2ccsc2)N(c2ccccn2)N1 100539759 KZRBNPBHMOEKQC-SFHVURJKSA-N 362.458 3.945 30 3 FHEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCCO2 103890902 XYKOWWHOBDQLQM-AZZGVMCLSA-N 369.417 3.829 30 1 FHEF CCCCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO 44430461 LBZQYTSEBJYSMU-ACCUITESSA-N 373.497 3.840 30 1 FHEF CCO/C=C(/C(C)=O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587796505 KSKKFBYARAJCNY-UYLRASNPSA-N 370.262 3.847 30 1 FHEF CCOC(=O)CN[C@H](C)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904380 KNHGIDMJKZZPBB-OAHLLOKOSA-N 371.864 3.962 30 1 FHEF CCCC#CC#C[C@@H](O)CCCCCC/C=C/C#CC#CCCC(=O)O 14511089 QGZIGGVDPDGDRQ-IOUFHMPJSA-N 352.474 3.923 30 1 FHEF O=C1C=C(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)c2ccccc21 169303273 CUSMTOKHCISQKV-UHFFFAOYSA-N 362.263 3.989 30 1 FHEF O=C1N(Cc2ccccc2)[C@H]2C[S@+]3CCC[C@@H]3[C@@H]2N1Cc1ccccc1 3831584 CHQOEHPMXSHGCL-BPUGDSSMSA-N 365.522 3.656 30 1 FHEF world CCCCC[C@H](O)/C=C/[C@H](C=O)[C@@H](C/C=C\CCCC(=O)O)C(C)=O 4654930 WJWAORNTZNRHBP-JDYUQSAGSA-N 352.471 3.705 30 1 FHEF CCC/C(O)=C/C(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O 13328239 ZQCZEPITAJDLIP-LUAWRHEFSA-N 366.369 3.606 30 1 FHEF COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(F)cc1)C2=O 28520446 JMSSOGGYGPRQHE-UHFFFAOYSA-N 365.769 3.615 30 1 FHEF CC1=C(C)C(=O)C([C@H](CCCC#CC(=O)O)c2ccccc2)=C(C)C1=O 43781106 ZNCLWMJDPFYFDI-GOSISDBHSA-N 350.414 3.833 30 1 FHEF COC(=O)[C@@]1(C)CC(=O)C=C2[C@@H]1CC[C@@H](C)[C@]2(C)CC[C@@H](C)CCO 238776580 DEHPMWRYJOFQBA-QOGIMEQTSA-N 350.499 3.916 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587228302 NNXYZBFUCLPESS-UHFFFAOYSA-N 370.497 3.857 30 1 FHEF COc1ccc([C@@]2(C[C@H](C)C#N)CC(=O)c3cc(C)cc(N)c3O2)cc1 587386121 IHXWMWHFNVXAAP-LHSJRXKWSA-N 350.418 3.996 30 1 FHEF C=CCn1c(C)cc([C@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587429399 CBFJVHOMVXHFMD-GCJKJVERSA-N 362.429 3.856 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c(O)cc2c1 587886791 QBQULEIFYIVBHI-UHFFFAOYSA-N 373.239 3.891 30 1 FHEF CCOC(=O)C(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC 587902170 MTQCXMHLBMFFGA-UHFFFAOYSA-N 372.804 3.503 30 1 FHEF CC1=CCC[C@H](C)[C@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O 1857627090 SQFBFKKGAWCQAU-ONGXEEELSA-N 352.814 3.784 30 1 FHEF COc1cc(/C=C2\CN(C)C/C(=C\c3ccccc3F)C2=O)cc(OC)c1 1857744393 KFVRBHXXYNAYTF-VQQCHAKDSA-N 367.420 3.824 30 1 FHEF CC=CC[C@H](C)C[C@H](C)C(=O)C1=C(O)C(=Cc2ccc(O)cc2)NC1=O 2356328280 RDWZVKSKGCILFF-KBPBESRZSA-N 355.434 3.873 30 1 FHEF CC(=O)[C@@H]1CC(CO)=CC[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@]2(C)O[C@H]12 2356800123 PRQIBCMOIZJVAQ-HKKHYUGTSA-N 360.494 3.774 30 1 FHEF CC(C)Cc1ccc([C@@H](C)/C(O)=N/S(=O)(=O)Cc2cccnc2)cc1 28468425 ZADXNWIGZXHSPM-OAHLLOKOSA-N 360.479 3.870 30 1 FHEF C=CCO/N=C(\C)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977063 NPCYHYDWZKOUSW-CAOOACKPSA-N 356.753 3.528 30 1 FHEF CCOc1ccc(-c2cc(-c3ccc4c(c3)OCO4)nc(N)c2C#N)cc1 45303164 KMNOUPGUPNXEEF-UHFFFAOYSA-N 359.385 3.997 30 1 FHEF CCCC/C(CC)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 653790942 JHKZXHRBHPMONY-UJYJBITFSA-N 362.455 3.982 30 1 FHEF Nc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587892998 JMLAZCBERYWGHR-UHFFFAOYSA-N 369.198 3.564 30 1 FHEF CC(=O)N[C@H](CSCc1ccccc1)c1nc2cccc(C#N)c2[nH]1 586973581 PKMLFPKKMFFRJE-QGZVFWFLSA-N 350.447 3.545 30 1 FHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OC3CCCC3)cc2)nc1C 1772632152 QVVKYNVEGWXMSD-WSDLNYQXSA-N 357.483 3.647 30 1 FHEF CCCCC[C@@H](O)/C=C/[C@H](C=O)[C@@H](C/C=C\CCCC(=O)O)C(C)=O 4654931 WJWAORNTZNRHBP-FLLQPNGZSA-N 352.471 3.705 30 1 FHEF CC(NC[C@H](C)NC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356736707 JZBTZADGBMEUIM-CBHQUZJRSA-N 370.537 3.592 30 1 FHEF C=C1CCC[C@]23OC4=C(C[C@]2(C)[C@@H](C)CC[C@]13C)C(=O)C(NC)=CC4=O 2356797699 OIPOCCJXOOTKAV-GZPVHCRCSA-N 355.478 3.837 30 1 FHEF COc1ccc(OC)c(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)c1 36389333 SZJLFLXZCFVDCU-CQSZACIVSA-N 352.386 3.963 30 3 FHEF CCc1ncnc(-c2ccc(C(=O)N(C)C)cc2)c1C#Cc1ccc(C)nc1 148695124 IKXDAOOCMWHQNH-UHFFFAOYSA-N 370.456 3.511 30 1 FHEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N(C)C)c(C#N)c1)CC2=O 587467036 BTVVSQLYOBUHCN-HXUWFJFHSA-N 350.418 3.989 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCO2 587884023 BMXMLDAAJKPQDL-UHFFFAOYSA-N 360.240 3.639 30 1 FHEF CCCc1c(O)ccc2c1O[C@@]([C@@H](C#N)C(=O)OCC)(C(C)(C)C)CC2=O 587470644 VMDWIUHIYXLLJG-BTYIYWSLSA-N 373.449 3.798 30 1 FHEF C/C=C(/C)C(=O)O[C@H]1CCC2=CC(=O)C([C@H](C)C(=O)OCC)=C[C@]2(C)[C@H]1C 15054708 CAVSDSCMWYRGTA-AJNPFCFMSA-N 374.477 3.935 30 1 FHEF biogenic,in-vitro CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1cc(C)ccc1C 103192988 CYHPJQFTJDXVJS-NGIIGVMLSA-N 354.450 3.678 30 1 FHEF CN(CCON=C(c1ccccc1)c1ccccc1)[C@H]1CCCC[C@H]1CO 299871431 YNJAOYIXQFZKJU-VXKWHMMOSA-N 366.505 3.939 30 1 FHEF O[C@]1(C(F)(F)F)CS/C(=N\c2ccccc2)N1CCc1ccccn1 653866593 FPIKMULQQULVMA-AABCQZNVSA-N 367.396 3.612 30 1 FHEF CC(=O)OC[C@@H]1CC[C@]2(C)C(C)=CC(=O)C[C@@H]2[C@@]1(C)CCC1=CCOC1=O 2356574563 FCMMTMZFACYHCP-BZNRXQDOSA-N 374.477 3.771 30 1 FHEF C=C(C)[C@@H](O)Cc1c(OC)cc(OC)c2c1O[C@@H](c1ccccc1)CC2=O 15115115 RKAXZSIBGORDGB-FUHWJXTLSA-N 368.429 3.890 30 1 FHEF biogenic C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)[C@H]1c1sccc1C 45351532 BRFYXZLTDNTAOY-MRXNPFEDSA-N 361.463 3.584 30 1 FHEF Cc1ccc(/C(=N/O)N2CC[C@H]3CCCC[C@@H]3C2)c(OCC(F)(F)F)n1 72101677 AMKIKQIQHWAZML-MOLUJMOUSA-N 371.403 3.979 30 1 FHEF O=C1OC[C@H]2CCC[C@H]2N1c1ccc(C#Cc2cc(F)ccc2F)cn1 207516680 SZIOQXJSQLZZSF-CRAIPNDOSA-N 354.356 3.885 30 1 FHEF CCOc1ccccc1-c1cccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1 587780618 VZKNWFVTPXSKAV-UHFFFAOYSA-N 366.384 3.829 30 1 FHEF CC1(C)CC(=O)C(/C=N/CC2CCN(C(=O)c3ccccc3)CC2)=C(O)C1 1199741 HTQUSCZSDGVSBN-HZHRSRAPSA-N 368.477 3.811 30 1 FHEF CCOC(=O)N1CC[C@@H]2C(=C(C)[C@@H](C)C3=C2C(=O)c2ccccc2C3=O)C1 1638073 CAENHLBZXKEJNX-ZIAGYGMSSA-N 365.429 3.807 30 1 FHEF N#Cc1c(N)nc(Sc2ccc(O)cc2)c(C#N)c1-c1cccs1 35942127 IQDLTEIQJGHSMU-UHFFFAOYSA-N 350.428 3.992 30 1 FHEF N#Cc1c(N)nc(Sc2cccc(O)c2)c(C#N)c1-c1cccc(O)c1 40846469 CLUTVOSQRGUWPQ-UHFFFAOYSA-N 360.398 3.637 30 1 FHEF Cc1ccc(/C(=N/O)N2CC[C@@H]3CCCC[C@@H]3C2)c(OCC(F)(F)F)n1 72101676 AMKIKQIQHWAZML-UITCJPOISA-N 371.403 3.979 30 1 FHEF COc1cc(NC(=S)N/N=C(\C)c2ccccn2)c2nccc(C)c2c1 169320567 GXMDLLOKBPFSEM-YDZHTSKRSA-N 365.462 3.657 30 1 FHEF C[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1 254133683 XAPJBRQABYEJOX-PWDMQXDWSA-N 371.510 3.896 30 1 FHEF N#Cc1nc(Cl)cc2nc(-c3ccnc(Br)c3Cl)[nH]c12 587005596 MGFFTUROCVLOIG-UHFFFAOYSA-N 369.009 3.961 30 1 FHEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cc4cccnc4s1)[C@@H](C2)C3=O 587454315 WFSVIABHOKSHNN-VBKZILBWSA-N 362.410 3.861 30 1 FHEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C(OC(C)C)=C1OC(C)C 587480378 JGSHLCCYZHBFDZ-OAQYLSRUSA-N 374.433 3.693 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C#N)ccc2O)N1 587731223 HXASKUYWKWPJPN-XYZCENFISA-N 361.214 3.789 30 1 FHEF CCOC(=O)c1cn2c(C#Cc3cc(Cl)ccc3OC)ccc2cn1 587911980 ARJULKSNBBRLHW-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(F)c(N2CCOCC2)c(F)c1 587915825 WQEZFPLNQIVWQG-UHFFFAOYSA-N 363.791 3.863 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(CN2CCOCC2)c(F)c1 587916662 QYUMOIIXXWJVBO-UHFFFAOYSA-N 359.828 3.720 30 1 FHEF CCC=CC[C@@H](O)C(=O)C=CC=CC=CC=C[C@H](O)CC=CCCC(=O)O 2356339965 CTWAHHIYDLSAPS-VQTJNVASSA-N 374.477 3.670 30 1 FHEF COC1=CC=C/C(=C2\N=C(NCc3ccccc3)c3ccccc3N2)C1=O 104020300 GNFMBUWKVWLDMU-OQKWZONESA-N 357.413 3.529 30 3 FHEF CC[C@@H](C)/N=C1/N=C2C(C)=CC=CN2C(=O)/C1=C\Nc1ccc(OC)cc1 263591975 RQJYQACIMOAGKC-BWENTXHWSA-N 364.449 3.902 30 3 FHEF Cc1ccc(C/N=C(\O)c2ccc(NC[C@H]3CCCO3)c([N+](=O)[O-])c2)cc1 4660506 GGAXZKNTWGMTJV-QGZVFWFLSA-N 369.421 3.999 30 1 FHEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Br)cc2)C[C@@H]1C 33894186 VRSKOJKTDWTSJV-ZUZCIYMTSA-N 352.228 3.533 30 1 FHEF COc1cc2c(cc1OC)C(=O)N1C=C(c3cccc(C#N)c3)C[C@H]1C=N2 49803432 HOTXOYJZXYVKKA-INIZCTEOSA-N 359.385 3.547 30 1 FHEF C[C@@](NC(=O)c1ccsc1)(c1cn(C2(C#N)CC2)nn1)C1CCCCC1 95563645 GGFVYKISJPITRX-SFHVURJKSA-N 369.494 3.578 30 1 FHEF N#Cc1nc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2nc1C#N 587049475 LWWWVWLSKPHUAV-JGVFFNPUSA-N 355.188 3.674 30 1 FHEF Cc1ccccc1[C@]1(C=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813428 CNJMPVZWFSPHFA-SGTLLEGYSA-N 362.242 3.873 30 1 FHEF Cc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587891603 BTJSZYWUFWJESL-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF COc1ccc(C#CC(=O)c2cc(Cl)cc(Cl)c2O)cc1OC 1857639686 LSBXDVVSRIUOPE-UHFFFAOYSA-N 351.185 3.951 30 1 FHEF C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2[C@H](OC(C)=O)[C@H]1CC3=O 2356665499 IZSBFHPJUCBKRO-HHCXZGJBSA-N 358.478 3.875 30 1 FHEF Cc1cc[n+](CCC#Cc2ccc(C#CCC[n+]3ccc(C)cc3)cc2)cc1 28861818 ZVXTXOIQIAYACV-UHFFFAOYSA-N 366.508 3.762 30 1 FHEF O/N=C(\NC[C@@H]1CCCO1)c1ccc(Oc2ccc3ccccc3c2)nc1 72186323 ABSMMRHQUXVLGU-IBGZPJMESA-N 363.417 3.932 30 1 FHEF C/C(=N\NC(=S)Nc1cc(C)ccn1)c1ccc(Br)cc1 49110823 FUBGRPOCDLDNSX-YBFXNURJSA-N 363.284 3.863 30 1 FHEF CCc1c(C)c(C#N)c2nc3ccc(NC(=O)c4ccccn4)cc3n2c1O 621431726 ALKFTDKIRZIYAE-UHFFFAOYSA-N 371.400 3.583 30 1 FHEF CCOc1ccccc1[C@@](N)(c1nc2cccc(C#N)c2[nH]1)C(F)(F)F 587092866 OCQZMZPFLRYXRT-QGZVFWFLSA-N 360.339 3.598 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cnoc12 587890281 YVLQZBSRWPLCDT-UHFFFAOYSA-N 359.212 3.845 30 1 FHEF C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1C(=O)C[C@@]21CCC(=O)O1 169302453 SBYYXQZCHSGAAA-OMWMHBJCSA-N 354.446 3.549 30 1 FHEF CCCCCCCCCCC[C@H]1N=C(N)N=C(CCCO)[C@@H]1C(=O)OC 169693171 JFLPMSHPXZVXQQ-SJLPKXTDSA-N 367.534 3.607 30 1 FHEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4295872 MHXAKXDJAJCDEB-WMZOPIPTSA-N 371.799 3.601 30 1 FHEF COc1cc2ncc(C#N)c(Nc3cccc(NC(C)=O)c3)c2cc1OC 13812979 ADTHOQASRLCLRF-UHFFFAOYSA-N 362.389 3.826 30 1 FHEF C[C@@]12CC(C(F)(F)F)=NN1C(N)=N/C2=N\c1ccc(Cl)c(Cl)c1 28821108 LOWYZIIDYCCVFT-LBPRGKRZSA-N 364.158 3.734 30 1 FHEF CC(=O)/C(=C\c1ccccc1)Oc1ccc(OC[C@H](O)NC(C)(C)C)cc1 40514777 DHEZIRROFWIZIJ-UKQGIEBLSA-N 369.461 3.781 30 1 FHEF N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c1 84669246 FNIJSKUUKJCDGW-UHFFFAOYSA-N 351.387 3.672 30 1 FHEF N#Cc1cc(-c2ccnc(Nc3ncccn3)c2)ccc1OC1CCOCC1 146501992 RBZOKIOJSJECGZ-UHFFFAOYSA-N 373.416 3.712 30 1 FHEF FC(F)(F)c1nc(Cl)[nH]c2nc([C@](F)(Cl)C(F)(F)F)nc1-2 587089994 JVJDZAFBLFDRDA-ZCFIWIBFSA-N 357.016 3.900 30 1 FHEF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587094761 VACHVOAHMFEABY-ZCFIWIBFSA-N 364.249 3.583 30 1 FHEF C#CCCC[C@@H]1CCC(=O)C[C@@]12N[C@@H](C)Cc1c(OC)ccc(OC)c12 963637607 SYBMPBPBEQOMFO-WJONJSRFSA-N 355.478 3.606 30 1 FHEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)C2=CO1 2356481008 ZFOBGKZKFOAYTR-OWOPXTPDSA-N 350.842 3.521 30 1 FHEF N#CCCn1c(=O)c(-c2cccs2)nc2cnc(Nc3ccccc3)nc21 4238945 YRCOSBMXMACOQI-UHFFFAOYSA-N 374.429 3.572 30 1 FHEF O=C(O[C@H]1OC(O)=C(Cl)/C1=N/c1ccccc1)c1ccc([N+](=O)[O-])cc1 104009347 NWRFWAJBKLHIDJ-FJSNCCPHSA-N 374.736 3.847 30 1 FHEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(C(F)(F)F)c1 2356298479 FSIMFKLEKGKCLR-WWGRRREGSA-N 353.388 3.723 30 1 FHEF CC(C)=C(C)CC(=O)[C@H](C)CCC[C@@]1(C)O[C@H]1CCC(=CCO)CO 2356513379 XOQOYSLEFSUUEO-TYCQWZJGSA-N 352.515 3.957 30 1 FHEF Cc1ccc(/C(=N/O)N2CC=CC2)c(Oc2c(F)c(F)cc(F)c2F)n1 72101387 LENXAUCNLTZFID-KQWNVCNZSA-N 367.302 3.746 30 1 FHEF C=C(C)c1cn(-c2cccc(C(=O)/C=C/c3ccc(O)c(OC)c3)c2)nn1 71341113 MINJQVKVFXYSHG-VQHVLOKHSA-N 361.401 3.911 30 1 FHEF C=C[C@H]1OC(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](OC)C[C@]4(C)[C@H]3CC[C@@]21C 95909364 CEMIELPQKCGKKJ-COVGNLSFSA-N 362.510 3.723 30 1 FHEF biogenic,in-vitro Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)n[nH]c1=O 95602192 NZRABUWXBSGERV-UHFFFAOYSA-N 357.373 3.666 30 1 FHEF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cccc(C#N)c3[nH]2)c1 587204680 ZRSXKBPTESZGHV-UHFFFAOYSA-N 361.405 3.952 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C#N)ccc2O)N1 587731222 HXASKUYWKWPJPN-XLFHBGCDSA-N 361.214 3.789 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(O)c(N)cc(Br)c1F 587914967 JPFRCOINHMYBKY-UHFFFAOYSA-N 370.605 3.938 30 1 FHEF C=C(C)n1c(=O)n(C(=O)c2ccccc2Cl)c2cc([N+](=O)[O-])ccc21 1857646668 RHSLURXDVOQGCA-UHFFFAOYSA-N 357.753 3.544 30 1 FHEF C/N=C(\S)[C@]1(c2cnc(-c3ccccc3)s2)CCCC[S@@]1=O 13650974 RNSJREQTOCNVDQ-OPAMFIHVSA-N 350.534 3.896 30 1 FHEF CO[C@]12CCCCC[C@H]1c1ccccc1/C2=N/OC[C@H](O)CNC(C)(C)C 34801618 KGBHNPXZAFAXGI-KQLJJZSPSA-N 374.525 3.603 30 1 FHEF CO[C@@H]1Cc2sc(C#N)cc2C2(CCN(Cc3ccccc3)CC2)O1 84724980 KTFYMWPZLZTPOV-IBGZPJMESA-N 354.475 3.656 30 1 FHEF C/C(=C/CO)CC[C@@H]1O[C@@]1(CO)CC/C=C(\C)C(=O)/C=C(\C)C(C)C 523042021 CDPZDLBKOHQMJN-UACSQAJNSA-N 350.499 3.733 30 1 FHEF biogenic N#Cc1ccc(-c2nc3cccc(I)c3[nH]2)cc1F 587142799 DLGZGYGPQFEUAE-UHFFFAOYSA-N 363.133 3.845 30 1 FHEF CCCc1c(O)ccc2c1O[C@@]([C@H](C#N)C(=O)OCC)(C(C)(C)C)CC2=O 587470646 VMDWIUHIYXLLJG-VFNWGFHPSA-N 373.449 3.798 30 1 FHEF N#Cc1ccc(O)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587569166 FOKOLFXMFBMLCY-RXVVDRJESA-N 359.337 3.672 30 1 FHEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1F 587893571 XZANHNVWDYBNFW-UHFFFAOYSA-N 369.198 3.564 30 1 FHEF N#CCC[C@@]1(c2ccccc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962702492 AGVAFIYHAMBDFA-HKUYNNGSSA-N 358.363 3.880 30 1 FHEF CCC(CC)(CCC#N)[C@@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963231989 SNGZSOYRTNGBMO-RBUKOAKNSA-N 351.450 3.985 30 1 FHEF CCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)c(C#N)c1 169706217 NZCOHZQYENDJCM-KRWDZBQOSA-N 360.457 3.814 30 1 FHEF CC(C)(C)n1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890825 WERLMIMVEYZMID-UHFFFAOYSA-N 364.276 3.655 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ncc(CO)cc1NC(=O)C(C)(C)C 587910674 MXIVOWWNHZTENY-UHFFFAOYSA-N 372.852 3.620 30 1 FHEF CCOC(=O)c1cc2ccc(C#Cc3cc(Cl)ccc3OC)nc2[nH]1 587912880 AOJFDSWQLXGHOK-UHFFFAOYSA-N 354.793 3.801 30 1 FHEF C[C@@H](CCC[C@@H](C)C(=O)O)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H](O)CC3 2356620351 ODMZDQKUHYGKKN-KLRYGVNISA-N 362.466 3.617 30 1 FHEF CCOc1cc2c(cc1O)C(=NOC)C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 253992244 UEBKXOVVEDPLRF-AZXADVROSA-N 359.466 3.816 30 3 FHEF CNC(=O)/C(=N/OC)c1ccccc1COc1c(Cl)cccc1Cl 103192217 DXAZNTGSCVBCTE-RCCKNPSSSA-N 367.232 3.669 30 1 FHEF C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@H]1[C@H]3OC(C)=O 2356430360 JSFOHQVKKXRNJH-WBIDGQIZSA-N 360.494 3.667 30 1 FHEF CC1(C)[C@H]2CC[C@@H]3CC=C[C@@H]4C(=O)C(CCC[C@H]5CCNC(=N)N5)=C(C2)[C@]431 2356360001 XBPMQMRRGAUBNS-FWCCFTMPSA-N 367.537 3.941 30 1 FHEF CCCCCNC(=O)[C@@H]1CCCN1c1nc(-c2ccc(C#N)cc2)cs1 82195532 KMELZSLEAOGQJL-SFHVURJKSA-N 368.506 3.957 30 1 FHEF O=C1CN2/C(=N/c3cccc4ccccc34)OC[C@@H]2CN1C1CCCCC1 96915409 WDRVNGFRHCJFNC-KYAFNBKBSA-N 363.461 3.703 30 1 FHEF C=CCCOc1ccc([C@@H](O)[C@@H]2OC(=O)c3c(OC)cc(OC)cc32)cc1 2382216532 JGNUEOBXLLNBBN-WOJBJXKFSA-N 370.401 3.604 30 1 FHEF O=S(=O)(N/N=C/c1cc(Cl)ccc1O)c1ccc2ccccc2c1 299824775 HQZOQYHKQNAZTO-YBFXNURJSA-N 360.822 3.511 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C#N)ccc2O)N1 587731221 HXASKUYWKWPJPN-VVVCHXIZSA-N 361.214 3.789 30 1 FHEF Cc1sc(CN)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896333 LBZVHANMBAITDB-UHFFFAOYSA-N 367.301 3.532 30 1 FHEF CN1C(=O)C[C@H]2CN[C@](C#N)(c3cccc(Cl)c3Cl)c3cccc1c32 963031809 RISNGPRCTBFOQD-WLRWDXFRSA-N 372.255 3.814 30 1 FHEF O=C(/C=C/c1ccccc1)c1ccccc1NS(=O)(=O)C(F)(F)F 13827278 OGXMZMFIGCCBGG-ZHACJKMWSA-N 355.337 3.844 30 1 FHEF C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/O)C(=O)OC 155066852 BFGJGYVLTYYXEO-WELNAUFTSA-N 352.434 3.504 30 1 FHEF CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]12C 2356571440 RBWTYFVLDDBBPV-CKNAKSQOSA-N 374.477 3.602 30 1 FHEF COc1cccc(C[C@H]2CCC[C@@H]3[C@@H](C=O)NN(c4ccc(F)cc4)[C@H]23)c1 36177724 YDFYVNXCXLADDA-XUFNMVPLSA-N 368.452 3.754 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C=C1O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C 40951009 URBCBHTUEUNACZ-PCFDJQJPSA-N 370.401 3.691 30 1 FHEF biogenic,in-vitro CCN(C)C(=O)c1cnc(NCc2ccccc2)nc1-c1ccc(C#N)cc1 82158988 JSDWGEKYMUPUDM-UHFFFAOYSA-N 371.444 3.719 30 1 FHEF C#C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\OCCN)C[C@H]12 49803161 ZTJKIDLARDUYBF-LPHACNBESA-N 370.537 3.789 30 1 FHEF O=C1C=C(O)C(=O)C(c2c[nH]c3cccc(OCc4ccccc4)c23)=C1O 43833713 KGUCBENRCKFXPV-UHFFFAOYSA-N 361.353 3.610 30 1 FHEF N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(Cl)c(Cl)c1 299824468 HCXKKFMJDKWYCV-LOUJCGABSA-N 366.292 3.546 30 1 FHEF C=CCOC(=O)C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353618 RJWNVRPSDLVSCH-PZJWPPBQSA-N 370.376 3.768 30 1 FHEF CCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1OCC 587903836 QZQNADYRBOMYCN-UHFFFAOYSA-N 357.837 3.897 30 1 FHEF CC=C1C(=O)C[C@@H]2[C@@H]3CC[C@H](CC(=O)O)[C@](C)(CC(=O)O)[C@H]3CC[C@]12C 2356426077 OYIPETGGBDETFA-BTQKOPPISA-N 362.466 3.920 30 1 FHEF Cc1c(N=c2ccnc(Nc3ccc(C#N)cc3)[nH]2)ccn2cc(C#N)cc12 473115293 RIJBNUFTAQNSBP-UHFFFAOYSA-N 365.400 3.690 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)([C@@H]2CCCOC2)N1 587735010 UKELCPJNAYFTJD-NDGTYSDOSA-N 367.262 3.658 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncoc2c1 587885150 BMNBDOLUFVSKCR-UHFFFAOYSA-N 359.212 3.845 30 1 FHEF Cc1ccc(-c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2F)cc1 1772637436 VXURSGFJALHTDD-UHFFFAOYSA-N 359.360 3.966 30 1 FHEF C=C[C@H](c1ccccc1)C1(O)c2cccc(O)c2C(=O)c2c(O)cccc21 5853157 OQOLQTJRBOLEFT-OAHLLOKOSA-N 358.393 3.848 30 1 FHEF C#CCN[C@H]1CCc2ccc(OC(=O)N(C)c3ccc(OC)cc3)cc21 13492247 NMRHFLBCBDWJRZ-FQEVSTJZSA-N 350.418 3.541 30 1 FHEF CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)[C@H](C#N)C1 1857582802 JGAPYVUGNXETIN-CQSZACIVSA-N 351.841 3.615 30 1 FHEF O=C(CCN1CCc2ccccc2[C@@H]1c1cccc(C(F)(F)F)c1)NO 1857754991 VPNDNCYGWBYJFG-SFHVURJKSA-N 364.367 3.548 30 1 FHEF C[C@H](Nc1cncc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1F 63540223 HZPACYSNLOCDLW-ZDUSSCGKSA-N 358.380 3.999 30 1 FHEF CCCc1c(O)ccc2c1O[C@H](c1cc(OC)ccc1OCC#N)CC2=O 587468792 JVQAIIUIGFXKQY-FQEVSTJZSA-N 367.401 3.962 30 1 FHEF COC(=O)c1cc(Cl)c(C#Cc2cc(Cl)ccc2OC)cc1N 587900400 LAEMKWUCPVOQCJ-UHFFFAOYSA-N 350.201 3.771 30 1 FHEF CC(=O)C1=C(C)OC[C@H]2[C@@H]1C[C@H]1c3c(c4ccccc4n3C)C[C@H]2N1C 2356387884 KNCXWZHFOQYNMD-UUXHPUJUSA-N 350.462 3.605 30 1 FHEF C[C@H]1O[C@]12[C@H]1O[C@@H]3C[C@H]2[C@@]2(C)CC[C@H]4[C@@H](CC[C@H]5C[C@@H](O)CC[C@@]54C)[C@@]32O1 2356734074 PIAIPQKSLMXABP-NFCCZINQSA-N 374.521 3.651 30 1 FHEF COC1=CC(=O)[C@@H]2O[C@]3(C[C@@H]2C1=O)C(C)=CC[C@H]1C(C)(C)CCC[C@]13C 2356798153 OYCWIIWBKSTYNN-DKYIUWGJSA-N 358.478 3.995 30 1 FHEF Cc1nc2cc(/N=C3/SCC(=O)N3C)ccc2n1Cc1ccccc1 28651972 MVGMQIMZYKOPTP-XUTLUUPISA-N 350.447 3.586 30 1 FHEF COc1cc(/C=C/C(=O)C2=Cc3cc(OC)ccc3OC2)cc(OC)c1 96907863 WNXYWXXUVBKUPI-GQCTYLIASA-N 352.386 3.771 30 1 FHEF N#Cc1c(-c2ccc(O)cc2)[nH]c(SCc2cccc(F)c2F)nc1=O 147185849 FTQJLHUUJSGNRK-UHFFFAOYSA-N 371.368 3.585 30 1 FHEF C=C(CN(C)C)c1nc2cc(Br)c(Br)cc2[nH]1 587191334 TVNUZCLEGUBALW-UHFFFAOYSA-N 359.065 3.663 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N)c(C#N)c2)N1 587745311 FFTWCKFLJMLNCB-XYZCENFISA-N 360.230 3.666 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2ccccn2)N1 587772844 PDBUOKKGVWSWPO-YOIRWDDOSA-N 363.230 3.541 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NC2CC2)n1 587890294 ZJJHGRCFNJHOSX-UHFFFAOYSA-N 374.271 3.673 30 1 FHEF CCOC(=O)C[C@@H](N)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904833 YWUZBKSZFZTGPL-GOSISDBHSA-N 357.837 3.701 30 1 FHEF O=C1C=C(SCc2cc(=O)oc3cc(O)ccc23)C(=O)c2ccccc21 653837857 ISTZCMNTPMBTKP-UHFFFAOYSA-N 364.378 3.695 30 1 FHEF CCC(CC)(CCC#N)[C@@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963231991 SNGZSOYRTNGBMO-RTBURBONSA-N 351.450 3.985 30 1 FHEF C#Cc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ncccc3c2=O)c1 1857544052 OVKBOJOUPUOZGP-OUKQBFOZSA-N 374.403 3.804 30 1 FHEF CC[C@H](C)/N=C1/N=C2C(C)=CC=CN2C(=O)/C1=C\Nc1ccc(OC)cc1 263591976 RQJYQACIMOAGKC-HQBSWTBESA-N 364.449 3.902 30 3 FHEF CCCCCC/C(=N\OC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 26385256 AKAUVLZAZLPFTI-KGENOOAVSA-N 359.422 3.960 30 1 FHEF CCCCCCCO/N=C/c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 43260313 DJNPLFGTGJIWQZ-FYJGNVAPSA-N 359.422 3.960 30 1 FHEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)C1=O 587039567 SZTNFAOOABYXBG-JTQLQIEISA-N 373.331 3.513 30 1 FHEF CCOC(=O)c1nc2ccc(C)cn2c1C#Cc1cc(Cl)ccc1OC 587912290 KQOWUUHESPPNPL-UHFFFAOYSA-N 368.820 3.881 30 1 FHEF C/C(=N\NC(=S)NCCc1c[nH]c2ccccc12)c1ccc(C)cc1 1857575839 KDPHBJKMDNXMAZ-HZHRSRAPSA-N 350.491 3.907 30 1 FHEF CC(=O)OC/C=C1\CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 254047905 SUFJHQFIKDZJAJ-JDMHXVQPSA-N 372.505 3.979 30 3 FHEF CC(=O)O[C@@H]1C[C@H](C(C)=CCC=C(C)C)[C@H]([C@@H]2C(=O)C=C[C@H]2C)[C@@H]1CO 2356488678 WFGCKJINCFXINO-RFXJPUKYSA-N 360.494 3.857 30 1 FHEF CC(C)(O)c1ccc2c(c1)ncn2-c1ccnc(-c2ccncc2C#N)c1 68206942 QOWIAVHXHUICLQ-UHFFFAOYSA-N 355.401 3.582 30 1 FHEF O[C@H](CO/N=C(\Cl)c1cc2ccccc2s1)CN1CCCCC1 43078661 JVFLMZQNUVLUAO-STGLLQLASA-N 352.887 3.665 30 1 FHEF COC1=C[C@@H]2OC(C)(C)C=C[C@H]2C(O)=C1C(=O)/C=C/c1ccc(O)cc1 238776642 UGNIYZZWAOLMLH-QDTKCAEZSA-N 354.402 3.680 30 1 FHEF CN(Cc1ccccc1C#N)C1CCN(Cc2cnc(Cl)s2)CC1 299857044 DQCSHFFYZSXQSA-UHFFFAOYSA-N 360.914 3.765 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)cc1N 587877572 BJAVMPNSRCPLCL-UHFFFAOYSA-N 361.272 3.903 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(OCn2cc(N)cn2)cc1 587907540 NAILJGPSXLSOIA-UHFFFAOYSA-N 353.809 3.564 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C#N)c2O)N1 587736121 YYBHNLGJSGQNRP-XXFAHNHDSA-N 361.214 3.789 30 1 FHEF CCC(CC)(CCC#N)[C@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963231966 SNGZSOYRTNGBMO-MOPGFXCFSA-N 351.450 3.985 30 1 FHEF O=C(O/N=C(\Cn1cncn1)c1ccc2ccccc2c1)C1CCCCC1 1772589140 GKKIKVHYUBNXTP-HIXSDJFHSA-N 362.433 3.959 30 1 FHEF N#Cc1ccc(Nc2nccc(/C(=N\N)c3ccc4ccccc4c3)n2)cc1 1857653087 OCOBERQZFLHNDW-HFTWOUSFSA-N 364.412 3.956 30 1 FHEF CC(=O)O[C@]1(C)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC(=C12)C3=O 238760666 WCEZVSDJKHTTES-NXPYXVDFSA-N 372.461 3.705 30 1 FHEF COc1cc2c3c(c1)O[C@](c1ccc(Cl)cc1)([C@H](F)C#N)[C@@H](C2)C3=O 587420973 IXUWEFYZVCQFCD-GMBSWORKSA-N 357.768 3.853 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccncc2)N1 587779800 WCSMZOGXDARDKF-DIFFPNOSSA-N 360.230 3.675 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc2c(C(=O)O)cc(O)nc12 587911906 WZUZRJMEHLHUMK-UHFFFAOYSA-N 353.761 3.700 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Cl)n1 587890309 ZUHGPJOHHDVCFA-UHFFFAOYSA-N 353.636 3.752 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2[nH]ccc12 587888124 CUBWHJODMRPBIJ-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF CCCCC/C=C\C[C@H](O)/C=C/[C@@H](C=O)[C@H](CCCC(=O)O)C(C)=O 169622113 GBEDJTHHSCZHJV-FHEBZHCZSA-N 352.471 3.705 30 1 FHEF O=C1C(O)=C([C@H](Nc2ccccn2)c2ccccc2O)C(=O)c2ccccc21 1857608783 IDDCLCISZLPNQP-LJQANCHMSA-N 372.380 3.832 30 1 FHEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 2356317304 GAMLTIKHOQMWBH-BWHAIGMXSA-N 366.448 3.734 30 1 FHEF C=CCc1ccc(OCc2nc3cc([N+](=O)[O-])ccc3n2C)c(OC)c1 103187985 XRRMAWOQENCOAT-UHFFFAOYSA-N 353.378 3.798 30 1 FHEF N#CCCCn1c(O)c(/N=N/C(=O)[C@@H](O)c2ccccc2)c2ccccc21 101927030 HBXDKWHLKWRDJO-CCWVLBSLSA-N 362.389 3.995 30 1 FHEF CCC/C(=N\c1ccc(N)cc1)C1=C(O)[C@@H](C(=O)OC)C(C)(C)CC1=O 101751355 HYMFXVNMIAPJKO-NIZGNDASSA-N 358.438 3.742 30 1 FHEF CC=C(C)C(=O)OCc1c2c(c(OC)c3occ(C)c13)C(=O)[C@@H]1O[C@H]1[C@@H]2C 2356635631 FBZSDKQMXBAROQ-MSIBFWPZSA-N 370.401 3.826 30 1 FHEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(OC)c1OC 587903383 DUPBFXZMKDYLTQ-UHFFFAOYSA-N 360.793 3.552 30 1 FHEF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C#N)c(O)nc1C)CC2=O 587483758 DJFNCTCPVDBUCV-HXUWFJFHSA-N 352.390 3.506 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26403177 GGGHOARHZNQZFF-BUYGKUCFSA-N 372.553 3.816 30 1 FHEF Cc1cccc(Nc2nc(-c3cccc(C#N)c3)c(-n3cncn3)s2)n1 28523176 GIWIYSXFGAECEE-UHFFFAOYSA-N 359.418 3.710 30 1 FHEF CC(C)=CCCC(C)=CCCC(C)=CC[C@]1(O)C(=O)C=C(C)[C@H](O)[C@@H]1O 2356693762 OAJBJWHLTFTYAG-FKBYEOEOSA-N 362.510 3.778 30 1 FHEF C=C1CCC[C@]23OC4=C(C[C@]2(C)[C@H](C)CC[C@@]13C)C(=O)C(NC)=CC4=O 2356797702 OIPOCCJXOOTKAV-MVMQPQNDSA-N 355.478 3.837 30 1 FHEF CCCCCC/C=C1/C[C@@](CO)(COC(=O)c2ccc(C)cc2)OC1=O 44418117 SFBJARSSOSALAS-BHHPWIFDSA-N 360.450 3.727 30 1 FHEF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(F)(F)CC3)[C@@H]2CC1 84723635 ATSLHGYWHBNEOX-HFHMNIGHSA-N 369.452 3.553 30 1 FHEF CC1=CC2(C=C(C)C1=O)N[C@@H](C)Cc1cc(Br)c(F)cc12 587819177 HDYAUFPRLDRFIP-NSHDSACASA-N 350.231 3.793 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#CCO)cc2)N1 587827709 QAPCOWHFJLZXRF-BUXKBTBVSA-N 374.253 3.556 30 1 FHEF N#CCC[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588314 SNOLIHLZSOOZKN-UGKGYDQZSA-N 372.380 3.948 30 1 FHEF Cc1noc(C)c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875070 OCEYDEYXHZNOGD-UHFFFAOYSA-N 351.233 3.503 30 1 FHEF C[C@@H]1CC[C@H](C(C)(C)S)[C@]2(C1)N[C@H](C(=O)O)Cc1cccc(F)c12 962899902 OTLZSMAPOILSCP-CEMCJKAASA-N 351.487 3.765 30 1 FHEF CC(=O)OC1=C2C[C@@]3(C)OC(=O)CC(C)(C)C3=CC=C2C=C(C(C)C)C1=O 5715482 OHOPGMMXXXLGDP-JOCHJYFZSA-N 370.445 3.957 30 1 FHEF CCSC1=N[C@@H]2[C@H](N(CC)C(=O)N2CC)N1/N=C/C=C/c1ccccc1 1857644009 NZRSQXUJPRZIAF-ACZGZGQKSA-N 371.510 3.540 30 1 FHEF C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2ccc3c(c2)OCO3)c(OC)c1 13311370 RRMZKOOCNBRGQT-ZUOKHONESA-N 372.417 3.662 30 1 FHEF endogenous,in-man C=CCCc1c(C(=O)OCC)cn(Cc2ccccc2)c1CC(=O)OCC 28477284 RRKWIPDKIQEQKV-UHFFFAOYSA-N 369.461 3.937 30 1 FHEF COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@@H]2C#N)cc1 38202132 YGUPUXLNSFABEW-YJBOKZPZSA-N 350.418 3.814 30 1 FHEF COc1cc(C/C=C/C(=O)CC(=O)/C=C/Cc2ccc(O)cc2)ccc1O 111465409 RGMADVSAJHLTDE-YPCIICBESA-N 366.413 3.532 30 1 FHEF CC(=O)O[C@H]1CC=C2C(=O)c3occ(C)c3[C@@H](OC(=O)C(C)C)[C@]2(C)[C@H]1C 238771573 YQMOEUUXIOCHQC-WRBILHTDSA-N 374.433 3.929 30 1 FHEF CCn1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C#N 587751854 BEQCAFOIBWFFMU-BMLIUANNSA-N 362.246 3.905 30 1 FHEF Cn1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587886703 PNRFTWOUMQXYFA-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF CCOC(=O)c1nc(Cl)ccc1C#Cc1cc(Cl)ccc1OC 587903162 LHIHKGJXYOQQON-UHFFFAOYSA-N 350.201 3.974 30 1 FHEF CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2ccc(O)c(C)c2)C1=O 1772590508 MSOUNSXAWUDQRX-ATVHPVEESA-N 365.385 3.528 30 1 FHEF Cc1ccc(/C(=N/O)NCc2ccccn2)c(Oc2ccc(F)c(F)c2)n1 72179980 FWVZVGCBAWUBPI-UHFFFAOYSA-N 370.359 3.781 30 1 FHEF C=C1CC[C@@H](O)[C@]2(C)C[C@H](OC(C)=O)[C@@H]3[C@@H]([C@@H](C(C)C)CC[C@@]3(C)O)[C@H]12 198361232 STSOBJHCENXGIM-HNABIGDDSA-N 364.526 3.705 30 1 FHEF COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(O)c2)ccc1O 299866081 OIVBZOXNPBECDO-SMZLOBJWSA-N 354.358 3.550 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cnccc2n1 587889314 JFLNKRYDOHMPFV-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(N)c1F 587893447 UFFLGGWKSSGKOS-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(Br)cc1C=O 587910919 YWMSVUVTAZGMEZ-UHFFFAOYSA-N 350.599 3.718 30 1 FHEF CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2cccc(F)c2)cc1 653796710 XVHAOXMAFUVEGM-INIZCTEOSA-N 360.385 3.564 30 1 FHEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(C(=O)O)c1cccnc1 963199287 XIQGFJGGOJQUMJ-FYYLOGMGSA-N 369.424 3.533 30 1 FHEF Cc1cccc(C(=O)Nc2cccc(C#Cc3ccc4nccn4n3)c2)c1 1772598341 PCBPCXWJXDNAKW-UHFFFAOYSA-N 352.397 3.690 30 1 FHEF CC1(C)Oc2ccc(C#N)cc2[C@@H](OC(=O)c2cccc(Cl)c2)[C@H]1O 40860488 FNXUQDCCJRKOFX-IAGOWNOFSA-N 357.793 3.642 30 1 FHEF CCc1cc(C(=O)NCc2ccc(Oc3ccc(C#N)cc3)cc2)n(C)n1 103170296 SCCIYPDWOYRKCO-UHFFFAOYSA-N 360.417 3.576 30 1 FHEF C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@H]1c2ccc(OC)c(O)c2O[C@@H]31 14650012 IJYFCLZEBZPQIZ-UVFQYZLESA-N 352.386 3.890 30 1 FHEF biogenic C/C(=C\C(=O)[C@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@@H]1O)C(C)C 27427924 CFWFJIRDZVFKJB-MHDPUIGJSA-N 352.515 3.813 30 1 FHEF C=CC/C=C\C[C@@H]1CSC(C(C)(C)[C@H](O)C/C=C\CNC(=O)OC)=N1 28569639 BAEDLPNAIUDDMY-MCAOBUGPSA-N 366.527 3.712 30 1 FHEF COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#Cc1ccccc1 35298225 DAXXKTHCZHHZKM-UHFFFAOYSA-N 374.444 3.965 30 1 FHEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc(C)cc1C 103192986 JYKIGRHDTYTYBF-OGTCDWKQSA-N 354.450 3.678 30 1 FHEF N#Cc1cc2nc([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2cc1C#N 587080537 QGAAWVHUAKJPIU-HNNXBMFYSA-N 360.808 3.683 30 1 FHEF N#Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1N 587581722 XJVWAPCKCZENTK-NQIIRXRSSA-N 358.353 3.549 30 1 FHEF Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)s1 587897623 MSSIMXGXGWVFLY-UHFFFAOYSA-N 353.274 3.777 30 1 FHEF C[C@H](O)[C@]1(c2ccc(C#N)cc2)c2ccsc2CCN1Cc1ccco1 962706473 MFGIMIQSEDMTPX-BTYIYWSLSA-N 364.470 3.895 30 1 FHEF Cc1n[nH]c(C)c1Sc1ccccc1N/C=C1\C=C([N+](=O)[O-])C=CC1=O 104033974 SNUGQRBRJHSXKY-JLHYYAGUSA-N 368.418 3.773 30 3 FHEF O/N=C1\CCc2cc(-c3nc(C4CCNCC4)[nH]c3-c3ccncc3)ccc21 3943386 XUFXPPUENFNHAF-ZXVVBBHZSA-N 373.460 3.730 30 1 FHEF N=C(N)c1cccc(/C=C2\CCCC/C(=C\c3cccc(C(=N)N)c3)C2=O)c1 13781055 PHAIUFIPJBFOPT-JYFOCSDGSA-N 372.472 3.865 30 1 FHEF CC(C)[C@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1ccccc1C#N)c1ccccc1 29343821 ZRYYIACSVAQMED-LKUPVBHCSA-N 361.445 3.979 30 1 FHEF C/N=C1\C(=O)c2ccnc(Cc3ccccc3)c2C(O)=C1Br 29548422 ITPAWNRGJQXUKN-CYVLTUHYSA-N 357.207 3.561 30 1 FHEF C[C@]1(C#N)CCC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12 146064158 ADGZEMSWFJNDIG-WIYYLYMNSA-N 359.433 3.594 30 1 FHEF C=C(CCCC(C)=O)[C@@H]1C(=O)OC/C(=C\CC=C(C)C)[C@@H]1CC(=O)OC 238785199 TXCZHTFBJRVHRW-WMSAKZMXSA-N 362.466 3.937 30 1 FHEF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cc(C#N)c(C#N)cc2[nH]1 587201166 ILOCULDFDOMEIJ-UHFFFAOYSA-N 367.453 3.887 30 1 FHEF C=CCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350561 ZWMHZIRQIKPUJZ-HXUWFJFHSA-N 367.420 3.911 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1CN1CCOCC1 587915565 UMMVVADBCJNBKH-UHFFFAOYSA-N 359.828 3.720 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccccc1)=C\CC[C@@]1(C)O[C@@H]21 1772572094 OMOILUMFLNJVEY-MKPGHTHTSA-N 368.429 3.599 30 1 FHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC3CCCC3)cc2)nc1C 1857640162 NVMGKGMNXKYECV-ZVHZXABRSA-N 365.506 3.867 30 1 FHEF C=C1[C@@H](O)[C@H](O)C[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)OC)[C@H](C)CC[C@@]12C 238749714 QFSPHXMKLQWTLA-FCFMDSSISA-N 352.515 3.706 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@](/C(=N/N)c1ccccc1)(c1ccccc1)O2 587391012 QUXRYJPWFXMMEF-QPQMVVSWSA-N 371.440 3.801 30 1 FHEF CCCn1c(C)cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c1C 587650319 JLFZYHUAAUTJND-UHFFFAOYSA-N 355.463 3.938 30 1 FHEF O=C[C@@H](c1ccccn1)[C@H]1NC2(CC2)Cc2ccc(Br)cc21 961613886 IAKRHDNCMUEAKW-RDJZCZTQSA-N 357.251 3.546 30 1 FHEF CSC=C(C)C(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@@H]1C 2356441120 GDVJBLHFEZZYGQ-YXKFXFPPSA-N 364.507 3.808 30 1 FHEF C=C[C@](O)(CO)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]21C 2356463770 LIYSEHWQJCEWNH-GZSKETOLSA-N 350.499 3.628 30 1 FHEF CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@H](C)[C@]23C=CC(=O)[C@]13C 2356609631 HYQALHGQBHHHNT-DMAQBCPASA-N 374.477 3.624 30 1 FHEF O=C(CCCCCCCCc1ccc(O)cc1)C1=C(O)C[C@@H](O)CC1=O 14679727 MLCNUZWDSMLUQH-QGZVFWFLSA-N 360.450 3.770 30 1 FHEF biogenic C[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1 101594292 XAPJBRQABYEJOX-ZLHSVIROSA-N 371.510 3.896 30 1 FHEF CC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(OCc3ccccc3)nc2)cc1 142356739 DJGUJFDLQLACTE-KRWDZBQOSA-N 371.440 3.653 30 1 FHEF C#CCOc1ccc(/C=N/N=c2c3c([nH]c4ccccc24)CCCC3)cc1 1857594337 CAUGRGPIGSATHE-LFVJCYFKSA-N 355.441 3.994 30 1 FHEF CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@H](C)[C@@]23C=CC(=O)[C@]13C 2356609633 HYQALHGQBHHHNT-QEPWRZJGSA-N 374.477 3.624 30 1 FHEF Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(-c2ccc(C#N)cc2)co1 28525284 RZQWIWDBGOCDMD-UHFFFAOYSA-N 373.821 3.976 30 1 FHEF N#C[C@H](CNC(=O)Nc1ccc(Cl)cc1Cl)[C@@H](O)c1ccccc1 40566851 TXDYHATUXZROOE-WBMJQRKESA-N 364.232 3.988 30 1 FHEF C/C=C(/C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3C(C)=CC(=O)[C@H]2[C@]3(C)CC[C@H]1OC(C)=O 238756587 DXXNRRAYPLARAY-SHAZKNBMSA-N 374.477 3.625 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1OCC(=O)O 587900198 KNDQPEIRMBXOSA-UHFFFAOYSA-N 351.185 3.865 30 1 FHEF CCOc1cc([C@@H]2c3c(-c4ccccc4)n[nH]c3OC(=N)[C@@H]2C#N)ccc1O 169687433 KXWNQHZFJRQRCS-PBHICJAKSA-N 374.400 3.822 30 1 FHEF COc1ccc2cc([C@H]3C(C(C)=O)=C(C)OC(=N)[C@@H]3C#N)c(Cl)nc2c1 169689400 FLBXWJGRNLKWKW-RHSMWYFYSA-N 369.808 3.991 30 1 FHEF COc1ccccc1/N=C/c1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O 169692324 VJXBMLCXLZOQEV-FSJBWODESA-N 356.385 3.720 30 1 FHEF CS(=O)(=O)O[C@@H]1CCC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)C1 1857591296 PENHSPZKAODAGN-HUUCEWRRSA-N 372.442 3.949 30 1 FHEF Cc1ccc2c(c1)C(=NNc1nc(-c3ccc(O)cc3)cs1)C(=O)N2 1857597008 DQEXEUXUVHXVAF-UHFFFAOYSA-N 350.403 3.592 30 1 FHEF CC1=C[C@H](OC(=O)c2ccccc2)[C@H]2[C@@](O)(C(C)C)CC[C@]2(C)CC1=O 2356424741 UFBJXPDPAABMNR-PSBKLILYSA-N 356.462 3.935 30 1 FHEF COc1ccc(C2=CC(=O)C3(CCN(CCc4ccccc4)CC3)O2)cc1 26289503 OZNIIAAKDSMLHL-UHFFFAOYSA-N 363.457 3.713 30 1 FHEF CC1=C(OCCCCCCCCN2CCN(C)CC2)[C@@H](C)SC1=O 28137956 CYEPHHDWDDFWGA-QGZVFWFLSA-N 354.560 3.527 30 1 FHEF C=CCO[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]12 2356818881 DXIKKZYSWIUQQT-NHCUHLMSSA-N 374.440 3.595 30 1 FHEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ncnc(Cl)c2[nH]1 214959796 MTNOTDZGTKTWFG-UHFFFAOYSA-N 372.578 3.931 30 1 FHEF COC(=O)[C@@]1(C)CC[C@@H]2[C@](C=O)(CC[C@@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1 40395595 KQWVDSAWYJGJQI-IZHPWYNYSA-N 364.482 3.842 30 1 FHEF C=C[C@@](C)(O)CC[C@@]12C[C@H]3C(=O)C[C@@H]1[C@@](C)([C@H](OC(C)=O)C[C@H]2C)[C@@H]3C 238773149 DXGGRLDIHZOBSZ-BVRKHBKSSA-N 362.510 3.913 30 1 FHEF C#C[C@]1(Cc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601719 GTDBTBDKPJEFMQ-NZQKXSOJSA-N 356.377 3.969 30 1 FHEF CCOC(=O)c1n[nH]c2ccc(C#Cc3cc(Cl)ccc3OC)cc12 587907198 GIWUOQZMWVQZHG-UHFFFAOYSA-N 354.793 3.801 30 1 FHEF CC1(N=Cc2cc(Cl)ccc2O)COP(=O)(NC2CCCC2)OC1 1857620952 IPGHKJZVQFQHKF-UHFFFAOYSA-N 372.789 3.910 30 1 FHEF Cc1ccc(OCCn2c(C)c(/C=N\n3cnnc3)c3ccccc32)cc1 1168888 UCCWIMVNJQKZNI-CFRMEGHHSA-N 359.433 3.811 30 1 FHEF Cc1ccc(/C(=N/O)NC2CCC(C)CC2)c(OCc2ccccn2)n1 72182980 CTNLZEXDBVWLBB-UHFFFAOYSA-N 354.454 3.668 30 1 FHEF Cc1cc(N)nc(CCc2cc(C#N)cc(CCc3cc(C)cc(N)n3)c2)c1 95584273 IXUSJKAERUMZME-UHFFFAOYSA-N 371.488 3.700 30 1 FHEF in-vitro CC(C)(C)OC(=O)c1c(C[C@H](O)CC#N)[nH]c2cc(Cl)c(F)cc12 587631272 ZNOMTMFOSCBFRO-SECBINFHSA-N 352.793 3.733 30 1 FHEF COc1cccc2c3c(cnc12)CCN[C@@H]3c1c[nH]c2c(C#N)cccc12 963063175 ZXDHNEYGQLKMAA-JOCHJYFZSA-N 354.413 3.831 30 1 FHEF O=C(NO)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772648044 BZESKVWEAQXYQE-PKNBQFBNSA-N 371.400 3.991 30 1 FHEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(F)cc2)c2ccccc12 1857596844 BDHKNZLXADOCOG-QUCCMNQESA-N 351.377 3.591 30 1 FHEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccncc2)c2ccc(Cl)cc12 1857615540 YDJZBSZDFWQZCU-IEBWSBKVSA-N 368.820 3.501 30 1 FHEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4050044 NUSCJYKVEGTJQK-AEFFLSMTSA-N 371.799 3.601 30 1 FHEF C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H]2C 13480682 FAPGBXLHYVKIQO-PZVFOTJXSA-N 356.418 3.766 30 1 FHEF biogenic CC(C)(C)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 28701848 VPOZTXQSZFMKDK-OAHLLOKOSA-N 366.506 3.687 30 1 FHEF CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)O 29038485 JIKXDFOHRKWQIU-CCKFTAQKSA-N 371.502 3.810 30 1 FHEF C/C(=N\NC(=S)Nc1ncc(C2CCC2)o1)c1ccc([N+](=O)[O-])cc1 35942307 JRDJNTTVGCZFTN-VXLYETTFSA-N 359.411 3.561 30 1 FHEF CN(Cc1ccco1)/C(=N\O)c1cccnc1OCc1ccccc1F 72184266 VYMKIDGCXUZAHJ-PYCFMQQDSA-N 355.369 3.661 30 1 FHEF C=CCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587445231 XWXSCHBNRMZNSS-VFNWGFHPSA-N 352.386 3.757 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)cc1F 587894113 TYFQLNJXCQKGHC-UHFFFAOYSA-N 352.192 3.549 30 1 FHEF N#Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897605 LUXSWVBOKHGDCS-UHFFFAOYSA-N 363.269 3.831 30 1 FHEF C=CCSc1nc(=NC(=O)Nc2ccc(Br)cc2)[nH]s1 1857569269 RITLVPHXDNQCGQ-UHFFFAOYSA-N 371.285 3.645 30 1 FHEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C(=CO)C(=O)OC 2356480403 BFGJGYVLTYYXEO-AZOIQLNYSA-N 352.434 3.504 30 1 FHEF C=C1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]1CCC(C)=CC(=O)OC 2356527928 PATPXUKYSPLHNV-YAOJWGSESA-N 350.499 3.626 30 1 FHEF CC1=[N+](C)N(c2ccccc2)C(=O)[C@@H]1/N=C/c1c(Cl)cccc1Cl 101634736 NUHLJLPQJFXWKP-LASGFXPTSA-N 361.252 3.846 30 3 FHEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)c3cocn3)cc2)cc1 113410885 YWLQBKGTIHQLBB-INIZCTEOSA-N 360.413 3.964 30 1 FHEF CCN1CC[C@@H](CN(Cc2ccccc2)Cc2ccccc2C#N)OC1=O 40556651 QRVHONDAXNLQIR-NRFANRHFSA-N 363.461 3.791 30 1 FHEF CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)CN 43307914 QCXAYYFDVOJFBE-IBGZPJMESA-N 367.578 3.753 30 1 FHEF CN(C)CCCNc1nc(N/N=C/c2ccc(F)cc2)nc2ccccc12 84708024 SRKUBTDDZQYUOR-OEAKJJBVSA-N 366.444 3.579 30 1 FHEF CCCCCCCCNc1cccc(S(=O)(=O)CCOC(C)=O)c1 43947531 KUSGEDPNGRSZAM-UHFFFAOYSA-N 355.500 3.796 30 1 FHEF N#Cc1c(O)nc2ncc(-c3ccc(-c4ccccc4O)cc3)cc2c1O 142070697 AFAIAJVJJAUVMD-UHFFFAOYSA-N 355.353 3.952 30 1 FHEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC(=O)C1=C(OC)[C@@H](O)OC1=O 34751926 ARZSPDUBNOFXAB-RJYQQXQNSA-N 362.466 3.520 30 1 FHEF biogenic O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[C@@H]1CO1 587879183 LSJFMJPGWXNVBD-SFHVURJKSA-N 360.240 3.775 30 1 FHEF CN1C(=O)C[C@H]2CN[C@](c3ccc(C#N)cc3)(C(C)(C)C)c3cccc1c32 963035217 WRXLUJFRAOHOPC-HJPURHCSSA-N 359.473 3.901 30 1 FHEF COCCNC(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1 1772580072 RRGTUYBENLLYAC-YSKVYPSDSA-N 365.429 3.513 30 1 FHEF O=C(NCc1ccccc1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 3124590 DVQWRXXFFKLLRP-UHFFFAOYSA-N 353.184 3.976 30 1 FHEF biogenic CCOCC(C)(C)[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 95564582 HCTZKPLQIGQRPR-USACVUEISA-N 364.482 3.539 30 1 FHEF in-man Cc1nc2c(o1)C(=O)c1ccccc1/C2=N/c1ccc(N2CCOCC2)cc1 102939571 HLXGNWJHGGFISJ-CLCOLTQESA-N 373.412 3.533 30 1 FHEF COC(=O)/C=C(/C)CC[C@@H]1[C@H](C=O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C 238766650 NLFGWQYFQZMKDW-GRCCQQDQSA-N 350.499 3.914 30 1 FHEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(C(=O)O)c1cccnc1 963199288 XIQGFJGGOJQUMJ-GGAORHGYSA-N 369.424 3.533 30 1 FHEF CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3O[C@@H]3CC[C@@H]2[C@@](C=O)(CCc2ccoc2)[C@@H]1C 2356654584 DEHPQNAPMXNCHC-BWRBBFJVSA-N 360.450 3.553 30 1 FHEF CC(=O)C1=CC[C@H](c2cccs2)N(S(=O)(=O)c2ccc(C)cc2)C1 72138638 BKFQGYMPBQCHQD-QGZVFWFLSA-N 361.488 3.708 30 3 FHEF O=C[C@H](Cc1ccccc1)NC(=O)c1ccccc1COc1ccccc1 13441368 KXSLBQUEDYJUCD-FQEVSTJZSA-N 359.425 3.806 30 1 FHEF COC[C@@H](C)N/C(=N\O)c1ccc(Oc2cc(Cl)ccc2Cl)nc1 72100954 KUIPVJIZVLRABZ-SNVBAGLBSA-N 370.236 3.941 30 1 FHEF CCN(C(=S)NN=C(c1ccccn1)c1ccccn1)c1ccccc1 95558652 QPMSQJWNRIQEAQ-UHFFFAOYSA-N 361.474 3.630 30 1 FHEF CN(C(=O)CCc1ccccc1)c1ccc2cc(C(=O)NO)sc2c1 96924297 DVLQUQSUVWDTKC-UHFFFAOYSA-N 354.431 3.616 30 1 FHEF C=C(C)C(=O)Nc1cc(C)cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1 206760155 QKOHGEGQPBNQQC-UHFFFAOYSA-N 364.405 3.625 30 1 FHEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccccc1OC(F)F)[C@@H](C2)C3=O 587418872 BEFBQDNGIYKZHD-VBKZILBWSA-N 371.339 3.853 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2c(=O)cc(C(=O)O)oc2c1 587907406 LKWAZWIZWJIORN-UHFFFAOYSA-N 354.745 3.553 30 1 FHEF C[C@@H]1CC[C@@H](C(C)(C)S)[C@]2(C1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962902836 SXFGAGIRANWACG-DIKMXHJKSA-N 351.487 3.765 30 1 FHEF N#Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3)ccc12 1772614857 WTZBWVUYQRHSRU-UHFFFAOYSA-N 368.396 3.976 30 1 FHEF O=C1c2ccccc2COc2ccc(CC(=O)N(O)C3CCCCC3)cc21 13745508 VWYUUGMRWGZFPM-UHFFFAOYSA-N 365.429 3.903 30 1 FHEF Cc1ccc(-c2nnc(S)n2/N=C\C=C\c2ccccc2[N+](=O)[O-])cc1 15979072 DHOLMHFYXLBMEV-DUJUYKQTSA-N 365.418 3.998 30 1 FHEF COC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)CS/C(N)=N\c1ccccc1 95561600 JEUPXKQLVQLFNN-GXDHUFHOSA-N 371.418 3.531 30 1 FHEF C#CCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Cl 587420315 IBJXYPSMXLUKAR-JLTOFOAXSA-N 354.789 3.849 30 1 FHEF Cc1cc(C=O)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895160 BBEZQRNHNFBAFM-UHFFFAOYSA-N 366.269 3.886 30 1 FHEF C=CCOc1cccn2c(N(C=O)Cc3ccc(OC)cc3)c(CC)nc12 61905025 STGBHNREISADHK-UHFFFAOYSA-N 365.433 3.633 30 3 FHEF C=CCC1=C(O)C(=O)C2=C(C=C[C@@H]3[C@](C)(CC(=O)O)CCC[C@@]23C)C1=O 2356719478 ZHHBLODQZXYHFQ-PUCZYUMASA-N 356.418 3.680 30 1 FHEF O/C(=N\c1ccc2nc(Cc3ccccc3)nn2c1)NCc1ccccc1 74387265 QBGMFVJYLIFKJP-UHFFFAOYSA-N 357.417 3.655 30 1 FHEF COc1cc(OC)c(C(C)(C)C)c2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2=O 45347868 HUKQPYRBQFPSPL-WDEREUQCSA-N 358.434 3.874 30 1 FHEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@@H]1c1ccccc1 40943576 MALCJOJOMLAPAW-APWZRJJASA-N 370.836 3.967 30 1 FHEF CO/N=C/c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C 45366764 XSNJPPIVERUUQP-OMJZWIOZSA-N 370.880 3.961 30 1 FHEF CC(=O)Nc1ccc(-c2ccc([C@@H]3COC4(C=CC(=O)C=C4)O3)cc2)cc1 96916722 KMAIUDWHIYZGIL-NRFANRHFSA-N 361.397 3.791 30 1 FHEF COc1cncc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586911074 VFQDDKJRUIQZJZ-IBGZPJMESA-N 357.454 3.616 30 1 FHEF N#Cc1ccccc1SCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 586964828 LTMOGZFXDCIBST-UHFFFAOYSA-N 355.335 3.543 30 1 FHEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=NNC(N)=S)CC[C@@H]12 2356576056 LYALGFDSSRNLPA-KJXREMBBSA-N 363.571 3.579 30 1 FHEF C[C@@H](NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)c1ccccc1 82051197 JQPOKDQOUBIXDQ-MVUKSYFRSA-N 369.505 3.864 30 1 FHEF CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4[C@H](CO)C[C@H]3[C@@H]1CC[C@@]21C=CC(=O)O1 261186153 XMUYZDADNDVJIS-DVCXALKBSA-N 370.489 3.589 30 1 FHEF CCCCCCCCN1CN2Cc3cc(OC)ccc3[C@H]2CS1(=O)=O 263590477 LCNMVMNWHGUQHP-LJQANCHMSA-N 366.527 3.515 30 3 FHEF C=CCc1ccc(OCc2cn(Cc3ccc(OC)cc3)nn2)c(OC)c1 1857744864 WQYDATLPXCDKAE-UHFFFAOYSA-N 365.433 3.651 30 1 FHEF N#CCCn1nc(-c2ccc(OCc3cccc(Cl)c3)cc2)oc1=O 13826701 ZAUIIVDZKKKCCP-UHFFFAOYSA-N 355.781 3.649 30 1 FHEF COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1 34633889 YYCPXVRHQUEVAW-CQSZACIVSA-N 358.445 3.780 30 1 FHEF in-vivo N#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)C1CCCC1 95897498 QWAJVVREVYGYKX-HKBOAZHASA-N 350.462 3.623 30 1 FHEF CN(CCO)c1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 587193023 PPBAZJSJZZPMLA-UHFFFAOYSA-N 360.339 3.549 30 1 FHEF Cc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587892191 MNXFVIKUIKPTLZ-UHFFFAOYSA-N 366.219 3.857 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C)ccc(F)c1CS(C)(=O)=O 587915509 SWTLXVWRERWAOP-UHFFFAOYSA-N 366.841 3.741 30 1 FHEF CC(C)(C)OC(=O)/N=C(/NCCCCc1cnc[nH]1)NC1CCCCC1 26731963 YDOXMYJHEPXGAG-UHFFFAOYSA-N 363.506 3.535 30 1 FHEF Cn1cc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)c(C#N)n1 96282209 TULIQLJVECRCBC-UHFFFAOYSA-N 372.413 3.959 30 1 FHEF N/C(=N/c1nnc(-c2ccncc2)s1)Nc1ccc(Cl)c(Cl)c1 96284261 VMABTGPVNZBBCQ-UHFFFAOYSA-N 365.249 3.965 30 1 FHEF Cc1ccc(F)cc1C1=C(c2ccc(S(C)(=O)=O)cc2)OC(C)(C)C1=O 138272624 HGFHITLLCCLRII-UHFFFAOYSA-N 374.433 3.784 30 1 FHEF CN1C(=O)[C@@H](C#N)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587518773 PITNWEDKUDJHPO-JPYJTQIMSA-N 372.424 3.542 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccncc2)N1 587779481 SSIINSQRKGBHIH-APPDUMDISA-N 360.230 3.675 30 1 FHEF C[C@@H](N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897779 UIGQVSBJTCXWGO-LLVKDONJSA-N 367.301 3.785 30 1 FHEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(Br)n1 587910728 PRONQESYNSQMJQ-UHFFFAOYSA-N 352.615 3.915 30 1 FHEF C[C@H]1CN(c2c(C#N)c3nc4ccccc4n3c3ccccc23)C[C@@H](C)N1 1772647722 IOTQWMRNLBGRLU-GASCZTMLSA-N 355.445 3.699 30 1 FHEF CC(=O)OCC=C1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 1857623254 SUFJHQFIKDZJAJ-HXJAPYIESA-N 372.505 3.979 30 1 FHEF CCCCC[C@@H](O)/C=C/[C@H](C(C)=O)[C@@H](C=O)C/C=C\CCCC(=O)O 71758003 MLLWPVVMXGUOHD-WRHDIYGTSA-N 352.471 3.705 30 1 FHEF Cc1nn(Cc2ccccc2-c2nc3cccc(C#N)c3[nH]2)c(C)c1[N+](=O)[O-] 587267654 ONTHWZUPAHTZGD-UHFFFAOYSA-N 372.388 3.871 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cn(CCCC(=O)O)nc1C1CC1 587909485 SKTYPESIGYMULM-UHFFFAOYSA-N 358.825 3.687 30 1 FHEF C[C@@H](O)[C@@]1(c2ccc(C#N)cc2)c2ccsc2CCN1Cc1ccco1 962706480 MFGIMIQSEDMTPX-QVKFZJNVSA-N 364.470 3.895 30 1 FHEF COC1=C[C@H]2OC(C)(C)C=C[C@H]2C(O)=C1C(=O)C=Cc1ccc(O)cc1 2356667876 UGNIYZZWAOLMLH-NVXWUHKLSA-N 354.402 3.680 30 1 FHEF CCOC(=O)N(c1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O 26018191 JZYLFWXOYOZUTA-MOPGFXCFSA-N 366.417 3.794 30 1 FHEF COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2CC=O)cc1O 103168817 JQLLPHBYSAVTTR-FQEVSTJZSA-N 360.413 3.904 30 1 FHEF CCn1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C#N 587751860 BEQCAFOIBWFFMU-DYZYQPBXSA-N 362.246 3.905 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCC2=O 587884686 QDZHCJXGCJKBNN-UHFFFAOYSA-N 372.251 3.833 30 1 FHEF C#CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885697 BOOGRCKKPHYIRM-UHFFFAOYSA-N 372.251 3.716 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccccc2n1 587889753 XGMIXULJNBMKMW-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF Cc1ncc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587898959 QCZGMFXRAAPBMD-UHFFFAOYSA-N 353.274 3.663 30 1 FHEF Cc1ccc(C(=O)/C=C/c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 587965100 GXOPCEBHGCCCRX-MDZDMXLPSA-N 360.461 3.519 30 1 FHEF C=CC[C@@H]1C[C@]2(CC=C(C)COC(=O)c3ccccc3)OCOC2=CC1=O 2356471035 IWDSEBFYBFZXFE-GCJKJVERSA-N 368.429 3.972 30 1 FHEF CC(NCCCNC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)=C1C(=O)C[C@@H]2[C@H]1C2(C)C 2356737227 FBLKFIJYOFNCEN-LYDRAKHJSA-N 370.537 3.594 30 1 FHEF N#Cc1c(-c2ccc3c(c2)OCCN3)ccn2c(CC(F)(F)F)cnc12 95574166 CGZHXPRQOMSNRT-UHFFFAOYSA-N 358.323 3.782 30 1 FHEF CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C#N)cc3)cc2n1 103263071 VWISTSUZKZKWTO-UHFFFAOYSA-N 366.494 3.635 30 1 FHEF CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)c3cnco3)cc2)cc1 113414123 RHRIMUGMKXPPTJ-MRXNPFEDSA-N 360.413 3.964 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(F)c(Cl)c1 587896373 RRRCFROQCWONOU-UHFFFAOYSA-N 371.626 3.891 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn(CCc2ccc(N)cc2)c1 587909641 XOJIZLRXEPJZSS-UHFFFAOYSA-N 351.837 3.770 30 1 FHEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2c(c1)ncn2C 587911270 BWZNPGCZHCTLCO-UHFFFAOYSA-N 368.820 3.812 30 1 FHEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12[C@H]1C=C[C@H]2C[C@H]1C(=O)O 963196671 XRLZHSAMFXIRFD-AGLCIYDFSA-N 370.452 3.912 30 1 FHEF C[C@H](COc1c2ccoc2cc2oc(=O)ccc12)C1=CC(=O)C(C)(C)O1 2356333927 XVSWMFJQRYNGSL-LLVKDONJSA-N 354.358 3.816 30 1 FHEF CC(=O)Oc1cc2c(c(C)c1OC(C)=O)CCC1=C(C)C(=O)CC[C@]12C 27190097 DGCZUALVPRHOGH-OAQYLSRUSA-N 356.418 3.729 30 1 FHEF C=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1C[C@@H](OC(C)=O)[C@]3(CO)[C@@H](O)C2 38444775 DPKQFULJRIEIBI-PDDRLDOPSA-N 362.510 3.770 30 1 FHEF N#Cc1cc(C2=NCC(c3ccc(F)cc3)(c3ccc(F)cc3)N2)ccn1 40379463 IDQVOTPSCZMBEC-UHFFFAOYSA-N 360.367 3.525 30 1 FHEF C[C@@H]1CCCN1CCN1CCc2ccc(-c3ccc(C#N)cc3)cc2C1=O 59113819 RBKYCZCNVBZBJX-QGZVFWFLSA-N 359.473 3.708 30 1 FHEF C[C@@H]1Oc2ccccc2/C(=N/OCc2ccc(F)cc2)[C@H]1n1ccnc1 66112718 CAINVOZRSZNEJY-PCNADQRCSA-N 351.381 3.965 30 1 FHEF C=CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12 71280616 DSRSSQVJRLQNGG-UHFFFAOYSA-N 364.430 3.602 30 1 FHEF Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1 169686845 YABPYSNAZJWOFV-VXLYETTFSA-N 356.769 3.786 30 1 FHEF C=C(C)[C@@H]1[C@H]2CC(=O)CC[C@@]1(C)c1c(O)c(O)c(C(C)C)c(O)c1C2=O 2356528213 VAYFTJRZFXLRHF-RWCMSOCESA-N 358.434 3.942 30 1 FHEF Cc1ccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3c(O)cccc32)c(C)c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c1ccc([N+](=O)[O-])cc1 653796455 ZYFGEQACNLCYKJ-FNGDVJMQSA-N 360.439 3.592 30 1 FHEF C[C@@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O 13815680 PEVUADOTIMGODI-HXUWFJFHSA-N 370.426 3.573 30 3 FHEF CC1=C[C@@H](O)C(C)(C)CCC[C@@]2(C)O[C@H]2C[C@@H]1OC(=O)c1ccc(O)cc1 1857742892 CQJZWOPZKMRYLL-LMVRJCEZSA-N 374.477 3.983 30 1 FHEF C=CCC1=C[C@@]2(CC=C)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)[C@@H](C1=O)[C@H]2O 2356332681 IELYWLBCFOCUNW-QTAQADEYSA-N 352.430 3.773 30 1 FHEF CNC(=O)/C(=N/OC)c1ccccc1COc1cc(C)c(C)cc1Cl 103192484 METAXNZXADZSIW-RELWKKBWSA-N 360.841 3.632 30 1 FHEF CCCC[C@@H](C=O)n1cc([C@@](C)(NC(=O)c2ccsc2)C(C)C)nn1 28645109 MLBBEGOWTVCESA-YJBOKZPZSA-N 362.499 3.571 30 1 FHEF COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCCO)C2=O)cc1 28871119 NAANPLJDVWLLAU-PTPABZONSA-N 368.458 3.682 30 1 FHEF C=CC[C@]12C=C(OC)C(=O)C=C1O[C@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C 2356744010 URBCBHTUEUNACZ-ZPDQPEGFSA-N 370.401 3.691 30 1 FHEF N#Cc1cccc(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2Cl)c1 149838515 ZKAZLEUHOVSETO-QGZVFWFLSA-N 356.813 3.517 30 1 FHEF N#Cc1cccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3)C2)c1 96907620 XTKHMNLYSHBYFF-MRXNPFEDSA-N 367.836 3.703 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccco2)([C@H](F)C#N)N1 587723187 VKAYBJWZKLNELF-VYROHLMNSA-N 367.193 3.821 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c3nc(S)nnc3c2c1 587918651 CDFNBWDLWYBBDF-UHFFFAOYSA-N 366.833 3.857 30 1 FHEF COc1ccc2c(c1)CCC(=O)/C2=C/c1cc(OC)c(OC)c(OC)c1 103068966 CCAWGLJBUQKREZ-RQZCQDPDSA-N 354.402 3.777 30 1 FHEF COC1=C(O)c2c(O)cc(C)c3c(O)c4c(c(c23)C1=O)O[C@@H](C)C4(C)C 2356557752 ALGBUCCHCSDXDN-QMMMGPOBSA-N 356.374 3.687 30 1 FHEF O=C1CCCC2=C1[C@@H](c1ccc(F)cc1Cl)N=C(c1ccccn1)N2 45394214 CSOLODHFEJQXOG-GOSISDBHSA-N 355.800 3.972 30 1 FHEF Cc1cccc(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1 68573597 XBGRRQGIRCVTDG-UHFFFAOYSA-N 369.187 3.937 30 1 FHEF biogenic C=CC(C(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F 68574820 HTXTWHLHIGTXFY-UHFFFAOYSA-N 373.200 3.792 30 1 FHEF biogenic N#CCOc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573848 UOQVCHUUDQATOO-SIKLNZKXSA-N 373.364 3.997 30 1 FHEF CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C)=CC1=O 587818419 DAZOKQUZVHTMAB-DIFFPNOSSA-N 350.231 3.793 30 1 FHEF COc1cc(C#N)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573201 SDBNTLUFTVNCEP-UGKGYDQZSA-N 373.364 3.975 30 1 FHEF C=C1CC[C@H](C(C)C)C=CC[C@](C)(O)CC(=O)C[C@@](C)(O)CC[C@H]1O 2356557184 DQKQSISVMQRRMJ-PBASOCQRSA-N 352.515 3.547 30 1 FHEF COCCN/C(=N\O)c1ccnc(Oc2cc(Cl)ccc2Cl)c1 72103312 MMMDTCSFKWOZST-UHFFFAOYSA-N 356.209 3.553 30 1 FHEF COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C#N 40394369 UGORXYALTBFHDY-UHFFFAOYSA-N 365.414 3.844 30 1 FHEF COC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C[C@]4(CC[C@H]32)CO4)C1=O 42876999 GADBSBRCTMKTAH-NASZQUBRSA-N 374.477 3.882 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)[nH]c1Br 587911998 BJMLNTWLWUOFDT-UHFFFAOYSA-N 354.587 3.537 30 1 FHEF N#CCCC[C@@]1(c2cccnc2Cl)c2ccsc2CCN1C(N)=O 962698432 HOIVIPUQPFHIDN-KRWDZBQOSA-N 360.870 3.671 30 1 FHEF C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1C 206766775 APMYECWQUSYEAM-UHFFFAOYSA-N 364.405 3.625 30 1 FHEF N#Cc1ccc(C(=O)Cn2c(=O)n(Cc3ccccc3)c3ccccc32)cc1 26733874 PXQKWHVROZCRLB-UHFFFAOYSA-N 367.408 3.606 30 1 FHEF C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@H](C)c1c(C(=O)OCC)ncn1-2 38238486 MHZPHZBHXPTTMD-OAHLLOKOSA-N 369.424 3.942 30 1 FHEF C#C[C@H](C)Nc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12 71294633 QZDGCIBNFGXXRJ-ZDUSSCGKSA-N 360.442 3.737 30 1 FHEF O=C(/N=C1\SCCCN1C(=O)c1ccc(F)cc1)c1ccc(F)cc1 169319655 RXUIAEQMDFDFNV-UZYVYHOESA-N 360.385 3.740 30 1 FHEF C#C[C@]1(Cc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601718 GTDBTBDKPJEFMQ-NFBKMPQASA-N 356.377 3.969 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccco2)([C@@H](F)C#N)N1 587719361 LBNVKYBQQHMXLP-OELKAKTESA-N 367.193 3.821 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)nc1 587887576 SPCHQBHAXAYGPR-UHFFFAOYSA-N 353.636 3.752 30 1 FHEF CC[C@H](C)C1=C(c2ccc(OCC=C(C)C)cc2)C(=O)N(OC(C)=O)C1=O 2356784084 NFEIVDQHCXSVSI-AWEZNQCLSA-N 371.433 3.678 30 1 FHEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CCC=C(C)CC=C[C@@H](C)[C@H]2OC(C)=O 2356800709 RDMABEXMKUIFBC-XLOYSKKASA-N 374.477 3.886 30 1 FHEF C=CCc1cc(OC)c(O[C@@H](C)[C@H](O)c2ccc3c(c2)OCO3)c(OC)c1 13311364 RRMZKOOCNBRGQT-RBZFPXEDSA-N 372.417 3.662 30 1 FHEF endogenous,in-man C=CCn1c(SCCN2CCCC2)nc2c3ccccc3nc-2c1O 13544094 VPYSVRLMZYLDML-UHFFFAOYSA-N 354.479 3.616 30 1 FHEF C=CC[C@@]1(CN(C)C)CC/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 17198835 WJYCZWCUKFAECS-HZBHDWBUSA-N 359.466 3.583 30 1 FHEF N#Cc1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(N)n3)[nH]2)c1 40409618 WHCSHUSFKDBVNT-UHFFFAOYSA-N 370.391 3.717 30 1 FHEF CCN(CC)c1cccc(Oc2ncccc2/C(=N/O)NCC2CC2)c1 72186031 WACMPZLZOJHLHN-UHFFFAOYSA-N 354.454 3.856 30 1 FHEF C[C@H](O[N+](=O)[O-])C(=O)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 73197687 UYYXBUTWNBRKFN-QNCMIEPLSA-N 374.780 3.771 30 1 FHEF Cc1ccc2c(c1)n(O)c(C#N)c(-c1ccc(OC(F)(F)F)cc1)[n+]2=O 139362180 VAQNCRWVQOWKKI-UHFFFAOYSA-N 362.287 3.539 30 1 FHEF C=C(CN(C)C)c1nc2c(Br)ccc(Br)c2[nH]1 587190099 GCGZTVLPDGRAAK-UHFFFAOYSA-N 359.065 3.663 30 1 FHEF CN1CCN(c2ccc(Nc3cc(-c4ccc(C#N)s4)[nH]n3)cc2)CC1 1857558220 IBPIKECWAQCODU-UHFFFAOYSA-N 364.478 3.505 30 1 FHEF CCCCCC/C=C\CCCCC[C@H](O)CC(=O)N[C@@H](C)C(=O)OC 1857633366 ZPPOXVDQLJMPLN-WBNOOXNUSA-N 355.519 3.892 30 1 FHEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 2356317305 GAMLTIKHOQMWBH-HBUOOUGOSA-N 366.448 3.734 30 1 FHEF O=[N+]([O-])c1cc(/C(O)=N/Cc2ccc(F)cc2)ccc1NC[C@@H]1CCCO1 4660507 NULXUGBIDZVNQZ-INIZCTEOSA-N 373.384 3.830 30 1 FHEF CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(C)c1 36216668 JBGZQAPZRJHZNZ-NMWGTECJSA-N 372.900 3.606 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cncc(C(=O)NC2CCCC2)c1 587908186 NMIBHTCODIRMKC-UHFFFAOYSA-N 354.837 3.816 30 1 FHEF COC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2ccc(F)c(Cl)c12 587630856 RKXVPFNOZSSSNP-UHFFFAOYSA-N 356.740 3.855 30 1 FHEF Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccncc1)[C@@H](C#N)C(=N)O2 169690913 DOCTXHBCEDNUBP-NVXWUHKLSA-N 363.808 3.870 30 1 FHEF C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@@H](O)[C@@H](C[C@H]12)C3(C)C 100204870 KHXOPJUQEGBFTQ-XKZOZUNESA-N 362.510 3.769 30 1 FHEF in-vitro C/C(=C\C(=O)[C@@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@H]1O)C(C)C 27892995 CFWFJIRDZVFKJB-MQPWOKFESA-N 352.515 3.813 30 1 FHEF C=C(C(=O)O)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)CCC=CC)[C@H]2C 2356735131 XTLWKIPRGWJGEX-JXNBOPDTSA-N 358.434 3.623 30 1 FHEF C=CC[C@]1(OC)C=C([C@@H](C)Cc2ccc3c(c2)OCO3)C(=O)C=C1OC 13311472 VOOSUHYFMLVXPT-QKKBWIMNSA-N 356.418 3.595 30 1 FHEF biogenic CC[C@H](C)NC(=O)c1cnc(NC2CCCC2)nc1-c1ccc(C#N)cc1 82159786 UUAHOWIPJALYCN-AWEZNQCLSA-N 363.465 3.898 30 1 FHEF C=CCO[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587357903 WNXXUFIAZOAZRL-DYXWJJEUSA-N 354.377 3.994 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ncc(C#N)cc1NC(=O)C(C)(C)C 587910467 CFUDNZBFQVTLIP-UHFFFAOYSA-N 367.836 4.000 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N)c(C#N)c2)N1 587746932 JKTOARLQOIKFQE-MLCYQJTMSA-N 374.257 3.840 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(F)c1O 587893367 QQFCZOIBKOZVRD-UHFFFAOYSA-N 370.182 3.688 30 1 FHEF C#CCCCn1c(Sc2cc(OC)ccc2Cl)nc2c(N)ncnc21 13642763 ZODASEFDXYBTCV-UHFFFAOYSA-N 373.869 3.635 30 1 FHEF CC(=O)/C(=C\c1ccccc1)Oc1ccc(OC[C@@H](O)NC(C)(C)C)cc1 27861196 DHEZIRROFWIZIJ-JCZXDDDQSA-N 369.461 3.781 30 1 FHEF Cc1ccc(/C(=N/O)N2CCC(C)CC2)c(OCc2ccccc2F)n1 72185627 MFODFURGOTWKEG-NMWGTECJSA-N 357.429 3.976 30 1 FHEF Cc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2[nH]1 587888221 HNXKQCGRRZTOOR-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(Br)n1 587910925 ZJXDYBDCYYGHQO-UHFFFAOYSA-N 350.599 3.718 30 1 FHEF O=C(CN1C(=O)/C(=N\c2ccccc2)c2ccccc21)Nc1ccccc1 1911575919 QCIQRUTXPVNFBR-FLFQWRMESA-N 355.397 3.793 30 1 FHEF Cn1nc(C(C)(C)C)cc1/C(O)=N/c1ccc2nc(-c3ccco3)nn2c1 74387232 YWYXEOOAJNWEFU-UHFFFAOYSA-N 364.409 3.657 30 1 FHEF COc1cc(/C=C/C(=O)c2cc(Cl)c(O)cc2O)cc(OC)c1OC 103233005 UOOZCBKYSAXNDG-SNAWJCMRSA-N 364.781 3.673 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3cc[nH]n3)cc2)cc1 113410821 CXAGUOHAAFLABG-KRWDZBQOSA-N 373.456 3.569 30 1 FHEF C=C1CC[C@@H]2CC[C@H](OC(=O)C/C(C)=C\[C@@H](OC(C)=O)C1)C(=O)C2(C)C 169354387 BNJSOSQFSVHRRK-RFFGFQQUSA-N 362.466 3.912 30 1 FHEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@H]1CC[C@@H]2C1=CC(=O)OC1 255270562 TYYDXNISHGVDGA-ZTYSJGLDSA-N 372.505 3.668 30 1 FHEF COc1ccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c(Cl)n1 587086313 FIPUBLCHJSPZHT-UHFFFAOYSA-N 363.602 3.921 30 1 FHEF N#CC[C@]1([C@@H]2CCOC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335673 KWTVKZIPLXISDK-YFZFPPMRSA-N 367.376 3.579 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#CCO)cc2)N1 587827710 QAPCOWHFJLZXRF-CWTRNNRKSA-N 374.253 3.556 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)ccc1F 587894545 OELSSGKZTKXIIY-UHFFFAOYSA-N 352.192 3.549 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnn(Cc2ccc([N+](=O)[O-])cc2)c1 587909040 IWTJWIKVCGZMED-UHFFFAOYSA-N 367.792 3.901 30 1 FHEF CC(=O)O[C@@H]1C[C@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@@H]2CC=C[C@@]3(CO3)[C@@]21C 2356466620 NMRUOBBBQHRCQX-YSWGJGOXSA-N 374.477 3.579 30 1 FHEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@H](c1ccc3c(c1)OCO3)[C@H]2C 59588368 XXVDQABGMKSWQI-COUJQRIBSA-N 354.402 3.723 30 1 FHEF biogenic,in-vitro Cc1cccc2oc(=O)c3c(c12)OC(C)(C)[C@@]3(C)CC(=O)[C@H]1OC1(C)C 2356490890 YSIRSWUYXWUCIM-UTKZUKDTSA-N 356.418 3.667 30 1 FHEF O=C1C=C(c2ccc(F)cc2)OC12CCN(CCc1ccccc1)CC2 26290367 VIRASHBCYHPIAR-UHFFFAOYSA-N 351.421 3.843 30 1 FHEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCCC1 140927326 GEDCABMRPNCGFN-JOCHJYFZSA-N 358.445 3.686 30 1 FHEF CCc1c(C)c(C#N)c2nc3ccc(NC(=O)c4cccnc4)cc3n2c1O 621431819 OXQCIDKGSOPEKW-UHFFFAOYSA-N 371.400 3.583 30 1 FHEF Cc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587892809 DUAFOEFKNWCULK-UHFFFAOYSA-N 365.235 3.734 30 1 FHEF N#Cc1c(Cl)cccc1OC[C@H](O)CN1CC[C@@H](Cc2ccccc2)C1 28128238 HNYKOOXXNHZGFK-ZWKOTPCHSA-N 370.880 3.516 30 1 FHEF C=CCC1=C[C@]2(CC=C)[C@@H](O)[C@H](C1=O)[C@@H](c1ccc3c(c1)OCO3)[C@H]2C 2356332679 IELYWLBCFOCUNW-NKIFEGCRSA-N 352.430 3.773 30 1 FHEF COC(=O)CCCCC=CC[C@@H]1CC[C@H](O[C@@H]2CCCCO2)[C@@H]1C=O 2356388379 CLAVLSVSZTZTIS-FTEYMNFISA-N 352.471 3.803 30 1 FHEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2cccnc2)/C1=C(/O)OCCOC(C)C 102340655 DNFZOIOJWGWKEN-UQNFDQQLSA-N 370.449 3.858 30 1 FHEF CCNC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCC)cc2)cc1 113413901 NCDKFXBUEKGRBE-QGZVFWFLSA-N 350.462 3.735 30 1 FHEF C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)C[C@H](C)CC)[C@H]12 2356661819 RHNRTKTXTFENOC-LPBFPZLJSA-N 364.482 3.561 30 1 FHEF CC#C[C@@H](CC(=O)O)c1ccc(Oc2ncc(Br)cn2)cc1 71340899 USGBHZYCIIHVDP-LBPRGKRZSA-N 361.195 3.613 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1F 587894614 RDGOSORZURNIKF-UHFFFAOYSA-N 354.183 3.982 30 1 FHEF CCN1C(=O)C(=O)c2cc(C)cc(C#Cc3cc(Cl)ccc3OC)c21 587911144 KTJPLIFGDZLCHS-UHFFFAOYSA-N 353.805 3.606 30 1 FHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1CO 587877341 FSLLJMLEOPAYLW-UHFFFAOYSA-N 362.256 3.505 30 1 FHEF O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(OCc2ccccc2)cc1 13587707 PYZZBYJLLRVFDM-OALUTQOASA-N 368.433 3.516 30 1 FHEF Cc1ccc(-n2nc(/C(O)=N/C(C)C)c3c4ccccc4n(C)c3c2=O)cc1 4920383 GNSONSNFNVYWPG-UHFFFAOYSA-N 374.444 3.899 30 1 FHEF Cc1cc(Oc2ccc(/C(=N/O)N3CCOCC3)cn2)cc(C(C)C)c1 72103289 XJIGUALPCLQHMY-XDOYNYLZSA-N 355.438 3.774 30 1 FHEF O/N=C(/c1ccc(Oc2cccc3c2CCCC3)nc1)N1CCSCC1 72183134 KUSIPSJXQCEYPG-XDOYNYLZSA-N 369.490 3.937 30 1 FHEF COc1ccc(-c2ccc(-n3ccc4[nH]c(=O)c(C#N)c(O)c43)cc2)cc1 96911255 JGZDBTDVMUJECT-UHFFFAOYSA-N 357.369 3.572 30 1 FHEF C#CCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1CC=C 587439502 KNIQEVCMAGGPFY-JPYJTQIMSA-N 360.409 3.924 30 1 FHEF C=CC[C@@]12C=C(OC)C(=O)C(OC)=C1O[C@H](c1ccc3c(c1)OCO3)[C@H]2C 12726436 GAIYJSQKRRARSH-NWXLUKJOSA-N 370.401 3.656 30 3 FHEF C=C1[C@H](OC(C)=O)C[C@H]([C@H](C)CC=CC(C)(C)O)[C@H](O)[C@H]2C(C)=CC[C@@H]12 2356665244 ZEYWUXNXKNBVDB-WOINSVNBSA-N 362.510 3.791 30 1 FHEF COC(=O)[C@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)CC[C@]1(C)O[C@H]1CO 2356681002 AXGZDXZMVQUPNW-JDHSSPPPSA-N 350.499 3.868 30 1 FHEF C=C(C)[C@H]1Oc2c(cc(C(C)=O)c(OC)c2OC)[C@H]1OC(=O)/C(C)=C\C 238738608 YESBGCSSGBXNIK-MAXASMSTSA-N 360.406 3.794 30 1 FHEF C=C1CC[C@@H](OC(C)=O)[C@@]2(C)CC=C3[C@](C)(CC[C@@]3(O)C(C)C)C[C@]12O 238782999 OSLRAIGSKXDEKP-LMYCIYFBSA-N 362.510 3.913 30 1 FHEF C#CCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21 299868814 SISKUQCJINRVCH-UHFFFAOYSA-N 364.261 3.890 30 1 FHEF C=CC(C)(C)c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587955722 UURVSZZELOENAU-UHFFFAOYSA-N 371.462 3.836 30 1 FHEF Cc1cc2nccn2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891018 JSBHIIUXSFMNHI-UHFFFAOYSA-N 372.255 3.660 30 1 FHEF CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C3(CCCC3)O2)cc1 12352412 MTWACRKDNUVWOT-UHFFFAOYSA-N 368.454 3.871 30 1 FHEF COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)OC(=N)[C@@H]2C#N)cc1OC 169688870 GYPBGDKQVYWPSC-SJKOYZFVSA-N 354.406 3.578 30 1 FHEF O=C(Nc1nc(C#Cc2cccnc2)cs1)Nc1ccc(F)cc1F 13680931 FMZDCCDDGYJQFK-UHFFFAOYSA-N 356.357 3.860 30 1 FHEF COc1cc(OC)cc(-c2c(C#N)c(=O)oc3c2ccc2c3ccn2C)c1 34281905 GQTNRPLGKBFVFN-UHFFFAOYSA-N 360.369 3.841 30 1 FHEF Fc1cccc2c1CC[C@@H](Cn1cncn1)/C2=N/OCc1ccccc1 40407077 DNIILOMKOTUYFX-GFDWPABASA-N 350.397 3.601 30 1 FHEF N#Cc1c(N2CCOCC2)sc(-c2cn[nH]n2)c1-c1ccc(Cl)cc1 84596327 LXNYPEIXRQQSLZ-UHFFFAOYSA-N 371.853 3.562 30 1 FHEF C=C1CC/C=C(\C)C[C@H](OC(=O)c2ccc(O)cc2)[C@H](C(C)C)[C@H](O)[C@H]1O 210799377 FRXDKKVUQWMISA-KCPUVVTGSA-N 374.477 3.598 30 1 FHEF COC1=C[C@@]2(C=CC1=O)C[C@@H](C)[C@H](C)Cc1cc3c(c(OC)c12)OCO3 238777893 HNPONWCHSOUHHO-SQHYZVFZSA-N 356.418 3.549 30 1 FHEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(OCCN(C)C)cc2[nH]1 587066564 DVYYWKINWFXWAS-UHFFFAOYSA-N 353.853 3.865 30 1 FHEF N#CCC(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1 621478236 JCUDOLUDMZHSRR-UHFFFAOYSA-N 362.216 3.776 30 1 FHEF CC(=O)O[C@H]1C=C[C@@]2(C1)c1ccccc1CCN2[C@H](C#N)c1ccccc1 963199308 XNZHHXYIAAENSW-MDNUFGMLSA-N 358.441 3.896 30 1 FHEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H]2C[C@]3(CO2)[C@H]1CC[C@@]31CCC(=O)O1 1857538789 YTBZMPSWZHVPPO-CHKNUKQCSA-N 356.462 3.583 30 1 FHEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2-c2ccccc2)C1 1857592880 ZUJONUMLLNEUQT-OMNSNBSWSA-N 352.434 3.501 30 1 FHEF CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](OC=O)C[C@H]1C(C)(C)CCC[C@]21C 85967387 JDODCSIEQZESJL-BHVCSQLQSA-N 360.450 3.681 30 1 FHEF biogenic O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1 101626576 TVGDGROMNKHJPS-GIBFOZDASA-N 371.776 3.701 30 1 FHEF N#CCc1ccc(-c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)cc1 221391353 ULJFIDTWECASCC-UHFFFAOYSA-N 369.428 3.708 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])cc1 587886010 IIGILTISSFEXRB-UHFFFAOYSA-N 363.200 3.612 30 1 FHEF N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3cccc(C#N)c3)CC2)cc1 1772657523 RJISOQLVSARUNE-IRJFHVNHSA-N 360.417 3.942 30 1 FHEF C=C[C@](C)(O)[C@H](O)C[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]21C 2356427067 MZBOLAWPGWZJPQ-RONQAZRQSA-N 350.499 3.626 30 1 FHEF COc1ccccc1/C=C1\S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O 8626209 JUQZSVKJWFINEH-CMLHKUKGSA-N 368.414 3.627 30 1 FHEF C=C1CCC=C(C(=O)O)C[C@H](OC(=O)C(C)=CC)CC(C)(C)C[C@@H]1O 2356597855 WRFCMZBPBMKJBM-IRXDYDNUSA-N 350.455 3.783 30 1 FHEF C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2ccccc2n1 31870738 KRQKEYRONIRJKE-YBFXNURJSA-N 351.322 3.887 30 1 FHEF COc1cc(OC[C@H]2OC2(C)C)cc2oc(-c3ccc(O)cc3)cc(=O)c12 14807745 OBWXJUKMULORIR-LJQANCHMSA-N 368.385 3.730 30 1 FHEF biogenic CO[C@]12CCCCC[C@@H]1c1ccccc1/C2=N/OC[C@H](O)CNC(C)(C)C 34801617 KGBHNPXZAFAXGI-QVBWAIIYSA-N 374.525 3.603 30 1 FHEF C=CCc1cc(OC)c(O)c([C@H](C)[C@H](O)c2ccc(OC)c(OC)c2)c1 13383566 NZQHXYMRHKCZAP-RBZFPXEDSA-N 358.434 3.984 30 1 FHEF biogenic Cc1noc(C(C)C)c1C(=O)N[C@H](C(=O)c1ccc(C#N)cc1)C(C)C 84706280 UXGWCMBTDPTQJV-KRWDZBQOSA-N 353.422 3.615 30 1 FHEF CN(C)c1ccc(/C=C/C(=O)[C@@H]2CCc3ccccc3C2=O)c([N+](=O)[O-])c1 299831385 JEECJHBQWNRVJL-PEKVBPLLSA-N 364.401 3.688 30 1 FHEF Cn1cccc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574468 BBQRLIDCDHJBJV-WIYYLYMNSA-N 360.369 3.501 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(-n2nc(C)cc2C(=O)O)c1 587905082 KHUQRQSXDSEXAT-UHFFFAOYSA-N 366.804 3.941 30 1 FHEF Cc1c(O)ccc2c1[C@]1(CCC[C@@H](CCCCC#N)C1)N[C@H](C(=O)O)C2 963490587 KYTMPNGXTQAOAP-LDBYXDLTSA-N 356.466 3.769 30 1 FHEF COc1cc(-c2noc(C)c2C#CC2(O)CCCCC2)cc(OC)c1OC 12474326 FMLRJGDPOQDYNO-UHFFFAOYSA-N 371.433 3.723 30 3 FHEF C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CCC=C(C)[C@@H](OC(=O)CC(C)=CC)C[C@H]12 2356421978 ASELCIPDGVTGCJ-KVNUXVDHSA-N 360.450 3.640 30 1 FHEF CC(C)N(CCCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1 28572196 OHSPIHZPWUOREA-NRFANRHFSA-N 352.478 3.849 30 1 FHEF C=C(C)[C@H](O)CCC(=C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(C)cc(O)c3[C@@H]21 2356635278 VEMLNKJUTGWLOB-VLGZMJLESA-N 358.478 3.980 30 1 FHEF C=CCC1=C[C@](OC)([C@H](C)Cc2ccc(O)c(OC)c2)C(OC)=CC1=O 85995147 FVOYNDPUIIJRIA-SZNDQCEHSA-N 358.434 3.580 30 1 FHEF biogenic,in-vitro CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1n1cc(-c2ccccc2)nn1 96904274 SKZPRPFMFVHUMQ-OAQYLSRUSA-N 371.396 3.628 30 1 FHEF O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2)S1 95577791 VFSOLERTOZBNNJ-JRVPMJJVSA-N 351.383 3.612 30 1 FHEF C=C(C)[C@H](COC(=O)c1cccnc1)c1c(OC)ccc2ccc(=O)oc12 85945719 FACFRLQKTLEDNI-INIZCTEOSA-N 365.385 3.713 30 1 FHEF biogenic CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2ccccc2F)cc1 653796720 YBFJNHHXUQPKLP-INIZCTEOSA-N 360.385 3.564 30 1 FHEF Cc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587893913 JQRCDRZXUYJPHT-UHFFFAOYSA-N 366.219 3.857 30 1 FHEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CO 587881122 OEPYHCXXQBXORT-UHFFFAOYSA-N 362.256 3.505 30 1 FHEF COC(=O)Nc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cn1 587245457 TWMHGJPYLKYPMI-UHFFFAOYSA-N 361.283 3.694 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(N)c2ncccc12 587911257 OVAUUTYZIVKHDL-UHFFFAOYSA-N 352.777 3.577 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C#N)c2O)N1 587731965 JUBMPPYQDHJWFZ-ABKXIKBNSA-N 361.214 3.789 30 1 FHEF Cc1nc2nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587889660 RPDMNQTUDZYFMP-UHFFFAOYSA-N 374.227 3.548 30 1 FHEF COC(=O)[C@@H]1CCC[C@@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963186049 FVYUBOFVSOOHPU-QNWVGRARSA-N 360.457 3.978 30 1 FHEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C=O)[C@H]1CC(=O)c1ccoc1 15166198 XGGCXDZIGAYDLY-GIUOSPMZSA-N 358.434 3.983 30 1 FHEF C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)OCC)cc2)CC1 28760489 UCPQKCMISWHLII-QFIPXVFZSA-N 364.489 3.756 30 1 FHEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Br)cc2)C[C@@H]1C 33894188 VRSKOJKTDWTSJV-BONVTDFDSA-N 352.228 3.533 30 1 FHEF CCCCCCCCCOc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1 43362135 WMNUBZXPBYVZTC-HZPDHXFCSA-N 362.474 3.626 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(N3CCCCC3=O)cc2)cc1 113412150 KTNDHYBKBDYQRO-SFHVURJKSA-N 374.484 3.670 30 1 FHEF COc1ccc2cc3c(nc2c1)C1=C([Si](C)(C)C)C(=O)C[C@@H]1C[C@H]3O 198003583 LLFGZHHEIQWCBU-BLLLJJGKSA-N 353.494 3.901 30 1 FHEF CN(C)CCCOc1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)cc1 202397969 MPNIXDHAKRZVFM-UHFFFAOYSA-N 363.417 3.531 30 1 FHEF CC(C)OC1=C(OC(C)C)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587522452 MCSQQVKOIVHLMC-JOCHJYFZSA-N 370.445 3.914 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CC2)cc1OC 587899788 DQRQXYOYRFNBFJ-UHFFFAOYSA-N 355.821 3.649 30 1 FHEF COc1cc2c(cc1OC)[C@]1(C=COc3cc(C#N)ccc31)N(C)[C@@H](C)C2 962620285 FQUDVKHPXWRXLK-RCDICMHDSA-N 362.429 3.602 30 1 FHEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC(=O)[C@@]4(C)COC(C)=O)[C@@H]2C[C@@H]1CC3=O 1857601202 DYJABUVJNBZRFF-HTQMUYGQSA-N 358.478 3.877 30 1 FHEF CC(=O)OCC(=CC(=O)O)CC[C@@H]1C(=O)C=C[C@H]2C(C)(C)CCC[C@@]12C 2356694955 OIBHYUYKCMPFJH-MMOPVJDHSA-N 362.466 3.928 30 1 FHEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccccc1Cl 103171671 XCJBWBZKQVFJMG-MNOULKQQSA-N 360.841 3.714 30 1 FHEF CO[C@@H]1Cc2sc(/C=N\O)cc2C2(CCN(Cc3ccccc3)CC2)O1 101517001 FMTCCIRAFKBDLT-IAFWPLRWSA-N 372.490 3.593 30 1 FHEF C=C(C(=O)Oc1ccccc1C(=O)OC)[C@@H](O)c1ccc2ccccc2c1 72176476 KVFRGAUSWDSSIZ-HXUWFJFHSA-N 362.381 3.822 30 1 FHEF C/C=C(/COC(C)=O)C(=O)O[C@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 238784739 IHRFCMXSZKQPIA-IUSDJGRYSA-N 360.406 3.655 30 1 FHEF CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(-c2cccc(O)c2)nn1 653866740 QFTZABFSCWNPKY-VQTJNVASSA-N 361.486 3.686 30 1 FHEF CCS(=O)(=O)c1ccc2nc(CSc3ccccc3C#N)[nH]c2c1 586965483 YSRNOJJIYKDYDU-UHFFFAOYSA-N 357.460 3.520 30 1 FHEF CC1=C(c2ccc3nc(-c4cccc([C@@H](C)C#N)c4)[nH]c3c2)NNC(=O)C1 587188771 VKTYCPCHZKEUPG-ZDUSSCGKSA-N 357.417 3.612 30 1 FHEF C#CCCCO[C@@H]1CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587811163 NFEROINVKLDBMH-WBHUJUFNSA-N 366.274 3.910 30 1 FHEF C=CCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@@H]3OCC2)OCO4 169307296 IENNINHKCPDZSO-KRWDZBQOSA-N 352.386 3.826 30 1 FHEF CC(C)=CCC(CC=C(C)C)(C(=O)NO)S(=O)(=O)c1ccc(C)cc1 13520924 PPTJZFSGDMWVFF-UHFFFAOYSA-N 365.495 3.726 30 1 FHEF C=C[C@@]1(C)C[C@@H]1C(=O)CC[C@@H](O)c1ccccc1I 26744347 PSKWVJBOXIQLSQ-XPKDYRNWSA-N 370.230 3.886 30 1 FHEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(O)cc2)C[C@H]1c1ccccc1 40410461 LDRUXTSDAOIKIC-ICSRJNTNSA-N 351.402 3.624 30 1 FHEF CCC(=O)NCCCc1cc(OC)ccc1C#Cc1cccc(OC)c1 95585565 ABJOHSLYSRTJAR-UHFFFAOYSA-N 351.446 3.562 30 1 FHEF CCOC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169320254 KCSZDXMQMIYMQZ-OJFISAEDSA-N 360.494 3.948 30 1 FHEF N#Cc1cc(Cl)c2[nH]c(CNC(=O)c3cc4c(s3)CCC4)nc2c1 587034255 GIYRSOVZXDUNTC-UHFFFAOYSA-N 356.838 3.568 30 1 FHEF COc1cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c(OC)c([N+](=O)[O-])c1 587260993 OOUGWRREPNNAOZ-UHFFFAOYSA-N 358.741 3.680 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2n[nH]cc12 587885492 KYFPYFNSYWNWPP-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cnc1Cl 587895537 HJNJTCCLXWDFOA-UHFFFAOYSA-N 371.626 3.891 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCC[C@H](N)C2=O)cc1C 587901091 VIGJEQQVWGARJZ-IBGZPJMESA-N 368.864 3.511 30 1 FHEF Cc1ccc(C/N=C(\O)c2ccc(NC[C@@H]3CCCO3)c([N+](=O)[O-])c2)cc1 4660505 GGAXZKNTWGMTJV-KRWDZBQOSA-N 369.421 3.999 30 1 FHEF CCOc1cc2c(cc1O)C/C(=N\O)C[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 26486417 XSKVNHVTCBKDBD-BPPXLSSWSA-N 359.466 3.838 30 1 FHEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)CC(C)(C)C 82064978 CCXNLEXTCYQNQI-ROUUACIJSA-N 373.497 3.772 30 1 FHEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1cccc(Cl)c1 103171664 NIAQRYXCMJNYSJ-ZFJBLLOBSA-N 360.841 3.714 30 1 FHEF COc1cc2c3c(c1)O[C@](CC#N)(c1c[nH]c4ccc(OC)cc14)[C@@H](C2)C3=O 587437450 FTZRDEWJJHQBDY-AOMKIAJQSA-N 374.396 3.742 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-c2n[nH]cc2C(=O)O)cc1 587906807 SYGHPBIDXCOOPN-UHFFFAOYSA-N 352.777 3.837 30 1 FHEF COC(=O)C1=CCC[C@H]2O[C@@H]2CCC(C(=O)OC)=CC=C(C(C)C)CC1 2356333088 NJAATXWPYRPTPP-RTBURBONSA-N 362.466 3.889 30 1 FHEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CC[C@H]2CCCN[C@H]2C1 2356353140 IXLSMZJFEGWTTO-CGGLSLMWSA-N 370.581 3.926 30 1 FHEF COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C(=O)C[C@@H]21)[C@@H](C)C(=CC(=O)O)CC3 2356411357 MXBJRQDLEDJIBA-JAUXASSESA-N 360.450 3.682 30 1 FHEF CC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@@H](C(C)C)[C@@H](OC(=O)c2ccc(O)cc2)C1 2356732041 TUSFMTSATFETGD-WXOXAHCZSA-N 374.477 3.838 30 1 FHEF Cc1c(N)nc(Nc2ccc(C#N)cc2)nc1Cc1c(F)cccc1F 73296652 BLUQGPTXBDLIFF-UHFFFAOYSA-N 351.360 3.852 30 1 FHEF CCCCCCC/C=C/C(=O)OCCS(=O)(=O)c1cccc(N)c1 43947059 SXFVASICJATVNF-XYOKQWHBSA-N 353.484 3.502 30 1 FHEF Cc1cc(F)ccc1Oc1cc(C#N)ccc1C(=O)Nc1cc[nH]c(=O)c1 143188754 FYMIWSLUIKOSOZ-UHFFFAOYSA-N 363.348 3.739 30 1 FHEF COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCc1cccnc1 299834500 YHDHPTVIBBHGLG-OQIWPSSASA-N 366.417 3.705 30 1 FHEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)CC(=O)/C1=C/N(C)C 587471026 XXISVNMJZPOASA-MCZSENPKSA-N 371.477 3.883 30 1 FHEF CC(=O)c1cscc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587898392 HHAHHANWBUAIOJ-UHFFFAOYSA-N 366.269 3.968 30 1 FHEF C=CCn1ncc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587581761 MITUTTDDOHLXDP-WIYYLYMNSA-N 362.385 3.786 30 1 FHEF CN1C(=O)C[C@H]2CN[C@@](C)(c3ccc(C#N)cc3Cl)c3cccc1c32 963016871 CRUMUVVQZMSBKB-RBZFPXEDSA-N 351.837 3.528 30 1 FHEF CO[C@@]12CC[C@H](C(C(=O)c3ccccc3)=C1C(=O)c1ccccc1)[C@@H](O)C2 105503631 SPSBAJLBBLGQKG-IUKKYPGJSA-N 362.425 3.609 30 1 FHEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1cc2ccccc2o1 28099883 RJYSABIWJKKZAE-UHFFFAOYSA-N 350.783 3.801 30 1 FHEF CN1CCC[C@H]1CCN/C(=N\O)c1cccnc1Oc1ccc(Cl)cc1 72186416 ZBWZGBPWJHYDAF-HNNXBMFYSA-N 374.872 3.737 30 1 FHEF O[C@@]1(C(F)(F)F)CS/C(=N\c2ccccc2)N1CCc1ccccn1 653866594 FPIKMULQQULVMA-GRVPHDJPSA-N 367.396 3.612 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C#N)cc(Br)c1N 587900937 XHRWIGIKPOZUQA-UHFFFAOYSA-N 361.626 3.965 30 1 FHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C(F)(F)F)N1 587703458 GTEVRLJDTOLOAE-MADCSZMMSA-N 351.141 3.794 30 1 FHEF CN1C(=O)C[C@H]2CN[C@](C)(c3ccc(C#N)cc3Cl)c3cccc1c32 963016879 CRUMUVVQZMSBKB-RNODOKPDSA-N 351.837 3.528 30 1 FHEF N#CCCN1N=C(c2ccc(OCc3ccccc3)cc2)OCC1=S 13826751 ZFUSPXDCIHKJKK-UHFFFAOYSA-N 351.431 3.500 30 1 FHEF CC/C=C\CC(=O)/C=C/C=C/C=C/C=C/[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O 169291019 UKRCOMRGFCFHQM-IACXYHJMSA-N 374.477 3.670 30 1 FHEF CCCCC[C@@H](C(C)=O)[C@@H](C=O)/C=C/[C@H](O)C/C=C\CCCC(=O)O 169622127 DCTVMVBKWMOBEQ-FLLQPNGZSA-N 352.471 3.705 30 1 FHEF CC(C)c1[nH]nc2c1C1(CCN(Cc3ccccc3)CC1)[C@H](C#N)C(=N)O2 169690982 CHLLQSBRMBVSRB-MRXNPFEDSA-N 363.465 3.576 30 1 FHEF N#Cc1cccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)c1 103255710 QQYCFXUASOHQCY-UHFFFAOYSA-N 365.462 3.924 30 1 FHEF N#Cc1ccc2c(c1)[C@@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@@H]1CC2 117621248 SALMMXSVEDSOHE-LAUBAEHRSA-N 356.429 3.769 30 1 FHEF C=C(CCCC(C)=O)[C@@H]1C(=O)OCC(=CCC=C(C)C)[C@@H]1CC(=O)OC 2356466103 TXCZHTFBJRVHRW-ICSRJNTNSA-N 362.466 3.937 30 1 FHEF CC(=O)ON1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O 44405859 UZWGAKUWSJOJSJ-UHFFFAOYSA-N 371.433 3.678 30 1 FHEF biogenic N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4295867 MHXAKXDJAJCDEB-AEFFLSMTSA-N 371.799 3.601 30 1 FHEF CCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 100821592 KCSZDXMQMIYMQZ-ICSZRNELSA-N 360.494 3.948 30 1 FHEF Cc1ccc(S(=O)(=O)Nc2ccc3snc(/N=C/N(C)C)c3c2)cc1 101501655 VLWVTYHKCATYLC-WOJGMQOQSA-N 374.491 3.627 30 1 FHEF C=CCC1=C[C@@]2(OC)C(=C[C@H]1O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 29214286 KGIQEHDHURJEOX-RAAJRFSQSA-N 358.434 3.557 30 1 FHEF CC=C(C)C(=O)O[C@H]1[C@@]2(C)C(=O)C=C[C@]2(C)[C@H]2[C@@H](OC(C)=O)C[C@@H](C)[C@@]12C 2356735126 XLKVEPHAVHLOFZ-CHXKQDDVSA-N 374.477 3.624 30 1 FHEF COc1cc2c(c(O)c1C(=O)C=Cc1ccccc1)[C@@H]1O[C@@H]1C(C)(C)O2 2356781618 BMZJUVJQWXFIKC-PMACEKPBSA-N 352.386 3.908 30 1 FHEF COc1cc(C)c2c(c1)[C@@H](OC)C1=C(C=C2)C(=O)C(C(C)C)=C(O)C1=O 2356845315 ODKXWSIHQRCLKD-OAQYLSRUSA-N 354.402 3.634 30 1 FHEF COc1cccc(Oc2ccc(/C(=N/O)NCc3cccs3)cn2)c1 72103409 YXAOSKBTGRPDKG-UHFFFAOYSA-N 355.419 3.870 30 1 FHEF C=CC[C@@]1([C@@H](C)Cc2ccc3c(c2)OCO3)C=C(OC)C(OC)=CC1=O 13311437 HPQGCXZCNINQHZ-QKKBWIMNSA-N 356.418 3.800 30 1 FHEF biogenic COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@@H]2C#N)cc1 38202130 YGUPUXLNSFABEW-MAUKXSAKSA-N 350.418 3.814 30 1 FHEF C=CCC1=C[C@]2(CC=C)[C@@H](O)[C@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C 45258238 IELYWLBCFOCUNW-SOTLBJJPSA-N 352.430 3.773 30 1 FHEF biogenic,in-vivo COc1cccc(-c2cc(-c3ccc(NC(C)=O)cc3)c(C#N)c(O)n2)c1 299868843 SLZNDCNKKFZQMN-UHFFFAOYSA-N 359.385 3.960 30 1 FHEF C#CCS(=O)(=O)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1 299810378 UZLSFKCEBHMYEE-YBHNGBFFSA-N 374.546 3.935 30 1 FHEF COC(=O)c1[nH]c2ccc(F)c(Cl)c2c1C(=O)c1ccc(C#N)cc1 587630172 GNOLMTXXDHISQI-UHFFFAOYSA-N 356.740 3.850 30 1 FHEF N#CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587570483 IYKQAAKGRLKIDL-KNQAVFIVSA-N 373.364 3.997 30 1 FHEF COc1ccc(N/N=C(/N=N/c2nc(=O)cc(C)[nH]2)c2ccccc2)cc1 13143122 PYKBAXLXTFFKFP-HLCHKBGQSA-N 362.393 3.645 30 1 FHEF CCCCCCCCCc1cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2o1 14141025 IQKXBKDHCXQKLM-ZWKOTPCHSA-N 362.470 3.953 30 1 FHEF CCCCC[C@@H](C=O)[C@H](/C=C/[C@H](O)C/C=C\CCCC(=O)O)C(C)=O 169622114 KESUZKAIGAYGSL-WILRFSIMSA-N 352.471 3.705 30 1 FHEF COc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cc1OC 169706181 KARCMFPEDDWRBA-INIZCTEOSA-N 363.457 3.561 30 1 FHEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4050009 FVJZWFGODJCAGP-WMZOPIPTSA-N 371.799 3.601 30 1 FHEF C#CC=CCCCC#CC#CC#CCCCCCCCC#C[C@@H](O)C(=O)O 2356439430 QTBVJKDCVFGFAY-HSZRJFAPSA-N 362.469 3.536 30 1 FHEF C=CCC1=C[C@]2(CC=C)[C@@H](O)[C@@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C 101299630 IELYWLBCFOCUNW-YKWNSJEKSA-N 352.430 3.773 30 1 FHEF in-vivo CCCN(Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12)C(C)C 143357453 IBUHGGNFJZQSNL-CMDGGOBGSA-N 372.513 3.771 30 1 FHEF COc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2n1 586910505 PXZJRXDRPWQRCE-IBGZPJMESA-N 357.454 3.616 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)cnn1-c1ccccc1 587911356 FSFNMNFCOCVVBN-UHFFFAOYSA-N 352.777 3.632 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3cnco3)cc2)cc1 169706261 AITIGFASXAACEW-KRWDZBQOSA-N 374.440 3.834 30 1 FHEF Cc1ccc(C#N)c(OCc2ccc(C(=O)Nc3ccccc3N)cc2)n1 29128024 WRBPCQULAIVFTP-UHFFFAOYSA-N 358.401 3.675 30 1 FHEF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C[C@H]1C(C)=C(C)C(=O)C[C@]21C 689771 KYXZLMOBZFMOLT-QKVFXAPYSA-N 358.434 3.999 30 1 FHEF O=C(O)c1ccccc1Cn1c(C(=O)O)c(CCS)c2ccccc21 3816718 NZCQAIHWIMBPHI-UHFFFAOYSA-N 355.415 3.558 30 1 FHEF C=C1CC[C@@H](C(C)C)/C=C/C[C@@](C)(O)CC(=O)C[C@](C)(O)CC[C@@H]1O 238769166 DQKQSISVMQRRMJ-GRHDWALRSA-N 352.515 3.547 30 1 FHEF Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C=O 587877283 CBXIKPXCGPESAJ-UHFFFAOYSA-N 360.240 3.825 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](C(=O)O)N2CCCC2)cc1 587905854 KRHOBROVKXBUKA-HXUWFJFHSA-N 369.848 3.970 30 1 FHEF Cc1c(Cl)cccc1N/N=C1/C(=O)c2ccc([N+](=O)[O-])cc2N=C1O 72178105 ZVZARABUIKULKL-ZHZULCJRSA-N 358.741 3.809 30 1 FHEF C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(C)=O)C3=C(C(C)C)CC[C@@]3(C)C[C@@]12O 166398031 DLVHSXNKIYIDJS-OOOLTRJPSA-N 362.510 3.913 30 1 FHEF Cc1cc2c(c(=O)n1CCc1ccccc1)[C@@H](c1ccco1)[C@@H](C#N)C(=N)O2 169686328 VFNXPLRBSVNXDP-VQIMIIECSA-N 373.412 3.634 30 1 FHEF CC(C)[C@H](c1nc2cc(C#N)c(C#N)cc2[nH]1)N(C)C(=O)OC(C)(C)C 587197591 JIKQEMLODBUBNN-MRXNPFEDSA-N 353.426 3.870 30 1 FHEF COc1cc(CCC(=O)C=CC=Cc2cc(O)c(O)c(OC)c2)ccc1O 2356604397 ZBQRSHSLXYLCKZ-UHFFFAOYSA-N 370.401 3.592 30 1 FHEF N#Cc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 26154013 ISXAIXFVXAWFNT-IQMFZBJNSA-N 365.392 3.533 30 1 FHEF Cc1ccc(Nc2nc(NCCc3ccccc3)n3ncc(C#N)c3n2)cc1 28707966 WZDOFDHSVRTZIK-UHFFFAOYSA-N 369.432 3.703 30 1 FHEF COc1ccc(Oc2ncccc2/C(=N/O)N2C[C@H](C)C[C@@H](C)C2)cc1 72103850 TWYHBRAPPFXPAS-ZHGQZCOPSA-N 355.438 3.996 30 1 FHEF COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)c(O)c1)C=CC(C)(C)O2 49808361 AFSMQHYWBZUIHF-FNORWQNLSA-N 368.385 3.892 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C1(O)CC1 587879192 LWJKPRRURNRVQS-UHFFFAOYSA-N 374.267 3.685 30 1 FHEF CN(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883780 XZRGKUXNELWNFI-UHFFFAOYSA-N 361.272 3.770 30 1 FHEF Cc1c(O)ccc2c1[C@]1(CCC[C@H](CCCCC#N)C1)N[C@H](C(=O)O)C2 963490583 KYTMPNGXTQAOAP-HZUJVAHNSA-N 356.466 3.769 30 1 FHEF C=C(C)[C@H]1Cc2cc3c(cc2O1)OC[C@H]1c2cc(O)c(OC)cc2O[C@@H]31 14650016 UUUQIJLJFWMTGD-PXARDIRTSA-N 352.386 3.890 30 1 FHEF biogenic,in-vitro C#CCN1C(=O)[C@@]2(O[C@@H](C)CC3=CCC[C@@H]32)c2c(Br)cccc21 169350414 SEYCMLJRBHWYAJ-PJFSTRORSA-N 372.262 3.769 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)C1CCCCC1)=CCC[C@@]1(C)O[C@@H]21 1857744269 ALDVQGQCDSVTNP-ZVVDCOBXSA-N 374.477 3.866 30 1 FHEF COc1cc(/C=C2\CN(C)C/C(=C\c3ccc(C#N)cc3)C2=O)cc(OC)c1 1857760072 IQXVCWRAEZQMGG-PQEHHWQQSA-N 374.440 3.557 30 1 FHEF COc1cccc(OCCCCCC/N=C(\NC#N)Nc2ccncc2)c1 26830338 ODGGCZOXBKTFCE-UHFFFAOYSA-N 367.453 3.568 30 1 FHEF CC(C)(C)c1ccc(CN2Cc3ccc(/C=C/C(=O)NO)cc3C2=O)cc1 28951908 FCBXDOAZFCPVJO-YRNVUSSQSA-N 364.445 3.659 30 1 FHEF N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@@H]4CCCOC4)ccc3c2)cc1 584629827 PFMDGSVEQJUMFE-QGZVFWFLSA-N 373.412 3.808 30 1 FHEF CCO/C=C(\C(C)=O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587798996 QUYGGTGEHCHOLC-SNGVOTBMSA-N 370.262 3.847 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnc(CCN)o2)cc1 587906775 SDFYIKHKEYSBFC-UHFFFAOYSA-N 352.821 3.905 30 1 FHEF N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCC(F)(F)CC4)CC3)c2c1 1772586027 CPXVMPAWXPVAJZ-WKILWMFISA-N 371.435 3.956 30 1 FHEF CCC#CCOc1cc(Cn2ccnc2)c2oc3ccccc3c(=O)c2c1 1911576294 KEEDOEWKYCESCS-UHFFFAOYSA-N 358.397 3.983 30 1 FHEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@](O)(CC(C)=C[C@@H](OC(C)=O)C1)OC3=O 2356330582 MFLZXKVCHASCQI-HOIFWPIMSA-N 374.477 3.973 30 1 FHEF CC(C)=CCCC(C)=CCCC(C)=CC[C@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O 2356508699 NXKIAZOEVGWPKT-BHDDXSALSA-N 360.494 3.796 30 1 FHEF O/N=C(/c1ccnc(Oc2ccc(F)c(Cl)c2)c1)N1CCSC1 72103118 JCSJAVYWQBCBQI-CYVLTUHYSA-N 353.806 3.809 30 1 FHEF CC(C)[C@]1(O)CC[C@@]2(C)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)c3ccc(O)cc3)[C@H]21 238761201 NZRACXOBLXBSFK-CHBSCGLWSA-N 374.477 3.672 30 1 FHEF COc1ccc(C)cc1C(=O)CCc1nc2cc(Cl)nc(C#N)c2[nH]1 587785728 BRQALKOMBALTPW-UHFFFAOYSA-N 354.797 3.616 30 1 FHEF COCCCN1CCc2ccc(OC)cc2[C@]1(CC#N)c1ccccc1F 961326867 SGHLIMDYIJGSTK-QFIPXVFZSA-N 368.452 3.886 30 1 FHEF C[C@]1(C#C[Si](C)(C)C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962709253 QHQPUNBPYSDDMS-GOEBONIOSA-N 373.422 3.539 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC(=CCO)CO 2356625086 ZNVMCCVYWCQYIP-FMWKFLBASA-N 350.499 3.630 30 1 FHEF CC[C@H](C)NS(=O)(=O)c1cc(/C(O)=N/c2cccc(C)c2)ccc1F 6919332 KDHXIESLUXZGRG-ZDUSSCGKSA-N 364.442 3.847 30 1 FHEF COC(=O)CSC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(C)cc2)[C@H]1C#N 36023220 JGHOIHFMOXOEGT-RDTXWAMCSA-N 368.458 3.544 30 1 FHEF C=CCOc1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)c(O)c1 73200119 DHNJIFMNJOEILD-RMKNXTFCSA-N 370.401 3.879 30 1 FHEF CCCCC/C=C\C[C@@H](O)/C=C/[C@@H](C(C)=O)[C@@H](C=O)CCCC(=O)O 169622123 OIDBZKONWRAKKZ-GJXUSZJUSA-N 352.471 3.705 30 1 FHEF CC1=CC(=O)[C@@H](c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)C(=O)O1 587207943 ZHNYNMIYXPFOAZ-HXUWFJFHSA-N 355.349 3.560 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](C#N)c1ccc(Br)cc1)O2 587372655 QNBNYSKLSYTMOU-PBHICJAKSA-N 371.234 3.981 30 1 FHEF C=CCn1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587763113 IBZOPXAUKBAPKJ-BTDLBPIBSA-N 364.262 3.903 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cccnc2)([C@@H](C)C#N)N1 587773819 JXRYHZLEOMDTRL-VNBZBWLYSA-N 374.257 3.921 30 1 FHEF CCOC(=O)C(=NNc1ccccc1)[C@]1(C)NCCc2ccc(F)c(C)c21 962381775 ZYYPDZXAFHGFRF-OAQYLSRUSA-N 369.440 3.526 30 1 FHEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccccc2F)c2ccccc12 1857596213 XOAUHAUASOHFFU-YLJYHZDGSA-N 351.377 3.591 30 1 FHEF CC(C)(C)COc1ccc(-n2cc(C(=O)O)c(C(F)(F)F)n2)cc1C#N 1857762388 NLMVIGBJQBACIZ-UHFFFAOYSA-N 367.327 3.886 30 1 FHEF O=C1c2ccccc2[C@H](/C(O)=N/C[C@@H]2CCCO2)N1Cc1cccs1 4262940 HBSRLDMOEWNXFD-SUMWQHHRSA-N 356.447 3.581 30 1 FHEF O=C(O)c1cccc(-c2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3)o2)c1 13142323 JUPQYTORKCHMOD-ODLFYWEKSA-N 351.318 3.999 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188754 PSUDAQNIQNWLHN-BVNFWDBPSA-N 372.553 3.770 30 1 FHEF C[C@@H](Nc1cncc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1F 63540225 HZPACYSNLOCDLW-CYBMUJFWSA-N 358.380 3.999 30 1 FHEF CC(C)=CCc1c(O)cc(O)c2c1O/C(=C\c1ccc(O)cc1O)C2=O 71281092 AGOBJQMNMKRTNJ-IDUWFGFVSA-N 354.358 3.634 30 1 FHEF Cc1ccc(/C(=N/O)n2nc(C)cc2C)c(OCc2cccc(F)c2)n1 72141404 MMGDGFCIWCTXPE-NKFKGCMQSA-N 354.385 3.606 30 1 FHEF C=C(C(=O)OC)[C@H]1CC[C@](C)(O)C(=O)CC/C(C)=C\CC[C@]2(C)O[C@H]2C1 238784984 ODXYURWJQNZDAO-FXSCWWLHSA-N 364.482 3.500 30 1 FHEF C=CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3CC4=CC)c2c1 1857547359 RIFDULDKDLGDTM-WQTXXOFMSA-N 350.462 3.874 30 1 FHEF O=C1C(Cl)=CC(Cl)=C/C1=C\Nc1ccc(N2CCOCC2)cc1 104024525 MRMJNNXWVMTSFQ-VAWYXSNFSA-N 351.233 3.647 30 3 FHEF C=C1C[C@](COc2ccc3c(C)cc(=O)oc3c2)(c2ccccc2)OC1=O 1642829 KJPYCEDFWLXVBM-QFIPXVFZSA-N 362.381 3.879 30 1 FHEF O=C(/C=C/c1ccc(Cl)cc1Cl)NOC(=O)NCc1ccccc1 103232270 IDFNOGXFLUJNHW-VQHVLOKHSA-N 365.216 3.964 30 1 FHEF N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccn4)cc3NC(=O)C2)c1 100071282 ZGTFTBBVGFPVIU-UHFFFAOYSA-N 362.392 3.816 30 1 FHEF CCCOc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)s1 26821200 OVQFNXFMWCNTJJ-UHFFFAOYSA-N 374.871 3.905 30 1 FHEF N#Cc1ccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)cc1 66259023 PULDJJJISOKRAY-UHFFFAOYSA-N 353.495 3.531 30 1 FHEF CC(C)=CCCC(C)=CCCC(C)=CC[C@]1(O)C(=O)C=C(C)[C@@H](O)[C@H]1O 2356693765 OAJBJWHLTFTYAG-VSKRKVRLSA-N 362.510 3.778 30 1 FHEF C=C[C@@]1(O)CC[C@H]2[C@@H](C[C@@H](O)[C@H]3[C@](C)(COC(C)=O)CCC[C@]23C)C1=C 34065482 SYMWDCRVSWITBY-GPNQSEPASA-N 362.510 3.626 30 1 FHEF N#C[C@@H](c1ccnc(NCc2cccnc2)n1)c1nc2ccccc2s1 138440554 JPKDYRJUCJAWST-AWEZNQCLSA-N 358.430 3.749 30 1 FHEF CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(F)cc2)c1)C(=O)O 40423420 MRANJVIYPKLHEF-KWJZBXMYSA-N 359.397 3.799 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nnc(S)n2C)cc1F 587916150 DIQZOUJERIWORG-UHFFFAOYSA-N 373.840 3.972 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)C(Cl)=C2)N1 587702109 CYLXSHFPBLDQHP-GLEZIHRCSA-N 356.622 3.579 30 1 FHEF N#Cc1ccc(OCc2nc3c(Br)cnc(Cl)c3[nH]2)cc1 587189527 CTOJBJGHRZYLBE-UHFFFAOYSA-N 363.602 3.824 30 1 FHEF C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2cc3c(cc2[nH]1)OCO3 586911132 WGTWKGZOMXATOQ-NRFANRHFSA-N 370.449 3.941 30 1 FHEF O=C(/C=C/c1ccc(I)cc1)c1ccc(O)cc1 26669270 HFSFSAADKAYVGD-XCVCLJGOSA-N 350.155 3.893 30 1 FHEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4ccncc4)[C@@H]3C[C@H]12 103202563 DKJRNEGUIBLRKF-HPQUZAEDSA-N 355.434 3.551 30 1 FHEF CCOC(=O)Nc1ccc(/N=C(/C=C(/O)OCC)c2ccccc2)c(N)n1 100054993 BWPTVCZRBBOGLH-ZFEOXSBCSA-N 370.409 3.789 30 1 FHEF CN1C(=O)/C(=C(/S)N(C)c2cccs2)C(=O)c2cc(Cl)ccc21 100833059 MEYROHILDLYXAL-DTQAZKPQSA-N 364.879 3.838 30 1 FHEF CCn1ccc2cc(/C(=N\O)c3cc(OC)c(OC)c(OC)c3)ccc21 45495524 YVVWKADCBIZWDD-XUTLUUPISA-N 354.406 3.914 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2[nH]ncc2c1 587889131 RZNQCHFLQFZOGE-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF C[C@@H]1C[C@H]2C[C@@H]2/C=C/C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 169370355 YXWAGDSTADMCGH-RKLKPEPHSA-N 362.809 3.560 30 1 FHEF C=CCNC(=O)[C@H](CCCC)N(C(=O)c1cccnc1)C1CCCCC1 28952885 QIIIZJHYZBKWRZ-IBGZPJMESA-N 357.498 3.718 30 1 FHEF C=C1CC[C@@H]2[C@H](C)[C@H](OC(C)=O)[C@H](O)C[C@]2(C)[C@@H]1CC(=O)c1ccoc1 2356533636 MVRMFJSYFFKXJF-JLDUFMQASA-N 360.450 3.774 30 1 FHEF CN(C)CCNc1cc(-c2ccccc2)c(C#N)c2nc3ccccc3n12 72108813 CVTVLRPLTDOZBZ-UHFFFAOYSA-N 355.445 4.000 30 1 FHEF COc1ccc(Oc2ncccc2/C(=N/O)N2C[C@@H](C)C[C@H](C)C2)cc1 72103849 TWYHBRAPPFXPAS-BDQOZCCRSA-N 355.438 3.996 30 1 FHEF Cc1cc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)ccc1S(C)(=O)=O 138209525 NCJRUBIWGXXDOT-UHFFFAOYSA-N 374.433 3.784 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)C=C2Cl)N1 587708503 YCUJPQXJVSQHGS-GLEZIHRCSA-N 356.622 3.579 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cn2ncnc12 587912072 FQIJGDYSJKSNFE-UHFFFAOYSA-N 362.614 3.554 30 1 FHEF CC[C@@H](C)CC(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1 1772609131 NLEHAPUXTKSBPP-DPFXTCQJSA-N 350.422 3.815 30 1 FHEF COc1cc2oc3cc(C#Cc4ccc(N)cc4)ccc3c(=O)c2cc1OC 12476908 CTDHVIJMNJECKF-UHFFFAOYSA-N 371.392 3.945 30 3 FHEF CCN[C@H](c1ccc(C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169350578 ZMKNDRNFQYKCIL-HXUWFJFHSA-N 354.417 3.662 30 1 FHEF CC1(C)OB(c2ccc(-c3cccc(CCC(=O)O)c3)cc2)OC1(C)C 170152074 MQBCCAKIBGPPEA-UHFFFAOYSA-N 352.239 3.670 30 1 FHEF C=C(C)[C@@H]1C[C@]23CC(C)=C[C@H](c4cc(O)ccc4O)[C@@]12C(=O)C=CC3=O 2356804676 ZJTLBAAQNINYML-CTOYSFNJSA-N 350.414 3.808 30 1 FHEF C=C(C)[C@H]1CC(=O)c2c(O)c(C(C)C)c(O)c(O)c2[C@]1(C)CCC(=O)O 14817241 UJXCXNZYTUFKHP-BIBXISHDSA-N 362.422 3.828 30 1 FHEF biogenic Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc2nc[nH]c12 587879606 WFUBLLQXHQWTQM-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H]3O[C@H](CC#N)C[C@H]31)CC2=O 587470351 SRIAZGFNVAKNIE-BNZQBYKSSA-N 355.434 3.920 30 1 FHEF CCCc1[nH]nc2c1[C@H](c1ccc(Br)s1)[C@@H](C#N)C(=N)O2 169691002 KKVPNWLOTAOAIO-HQJQHLMTSA-N 365.256 3.828 30 1 FHEF COc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)[C@H]1C/C2=N/O 1857541892 MZXWRHMWEWSWKY-VHMGCPHUSA-N 351.450 3.783 30 1 FHEF C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@@H]1N 1857762400 QGTBUGUGBUAYKN-KRWDZBQOSA-N 369.428 3.827 30 1 FHEF CC(=O)Nc1c(C#N)c(-c2ccccc2)c(C#N)c(=O)n1-c1ccc(C)cc1 100255631 CVYPURZTRLVZRF-UHFFFAOYSA-N 368.396 3.515 30 3 FHEF C=C1C[C@@]23C[C@@]1(O)CC[C@H]2c1cc2c(C(=O)O)coc2c(C)c1[C@H]3C(=O)O 2356595315 BFGDXTPDNVNFIQ-XCODNNPBSA-N 368.385 3.566 30 1 FHEF COc1cccc(C[C@H]2CCC[C@@H]3[C@@H](C=O)NN(c4ccc(F)cc4)[C@@H]23)c1 26569616 YDFYVNXCXLADDA-DHWLSRIRSA-N 368.452 3.754 30 1 FHEF COc1cc(O)c(C(=O)/C=C/c2cccc(N3CCCC3)c2)cc1OC 45350411 KGTYQAUIKPBEAI-CMDGGOBGSA-N 353.418 3.906 30 1 FHEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C[C@H](OC(C)=O)/C=C(/C)C[C@H](O)[C@H]12 238789532 JKQFUJQGYGIBAN-OVYKIJPZSA-N 374.477 3.790 30 1 FHEF CC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)c3ccccc3)[C@H]21 38477355 KCLKOOIYAAERJD-IVDWBNGSSA-N 358.478 3.967 30 1 FHEF biogenic COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c2nccc(O)c2c1 587909379 VBUXVYIKFRWRKS-UHFFFAOYSA-N 354.749 3.910 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(/C=C\C(=O)O)cc(OC)c1OC 587900262 NQPCMBPGKWTCJV-WTKPLQERSA-N 372.804 3.863 30 1 FHEF N#Cc1cc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2cc1C#N 587005970 CHGHFUOEMVMVNN-UHFFFAOYSA-N 362.190 3.988 30 1 FHEF O=C(O)c1cc(Br)cc2[nH]c(C=NOCc3ccccc3)nc12 587189579 CBDGAYJGNCFWPT-UHFFFAOYSA-N 374.194 3.574 30 1 FHEF CCOc1cc(/C=C2\S/C(=N/Cc3ccccc3)NC2=O)ccc1O 1772610118 KFVQEAUDWUKSMG-BOPFTXTBSA-N 354.431 3.551 30 1 FHEF COc1ccc(-c2cc(C#N)c(=O)n(C)c2-c2ccc(N(C)C)cc2)cc1 13473202 XBMDFRQPTGJXHL-UHFFFAOYSA-N 359.429 3.666 30 1 FHEF COc1ccc2c(c1N)CC/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 1857554143 KXWNLRPLWICRFS-UKTHLTGXSA-N 369.417 3.516 30 1 FHEF CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(CO)=CC2=O 13432872 NXKIAZOEVGWPKT-UXNGKKSFSA-N 360.494 3.796 30 1 FHEF in-vitro C=CC[C@@]1([C@@H](C)Cc2ccc3c(c2)OCO3)C=C(OC)C(=O)C=C1OC 14440996 XDZAGUJLDOPVEH-QKKBWIMNSA-N 356.418 3.800 30 1 FHEF biogenic CC(C)Cc1ccc([C@@H](C)/C(O)=N/S(=O)(=O)CC(F)(F)F)cc1 28466570 TWBHHSNZCFCAGU-LLVKDONJSA-N 351.390 3.837 30 1 FHEF CCCCCC/C=C1/C[C@@](CO)(COC(=O)c2ccccc2C)OC1=O 44417750 KHWLSWOFWKMXML-DGJFXRHUSA-N 360.450 3.727 30 1 FHEF COc1cc(O)c(C(=O)/C=C/c2ccc(N3CCCC3)cc2)cc1OC 45358108 SAAORVPZXFSJGZ-JXMROGBWSA-N 353.418 3.906 30 1 FHEF CCOC(=O)C(/C=N/c1cc(OC)ccc1-n1cccc1)=C(\O)OCC 102704231 DXPLWFGQDWWDJV-DANQACSOSA-N 358.394 3.557 30 1 FHEF N#Cc1nc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2nc1C#N 587078329 OCXYSRGTLZEPMN-USBNGQNGSA-N 373.807 3.576 30 1 FHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccncc2)N1 587777424 HRGHUGPCRBDSIQ-LGFNAOKASA-N 363.230 3.541 30 1 FHEF Cc1ccccc1[C@]1(C=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587813429 CNJMPVZWFSPHFA-XIKOKIGWSA-N 362.242 3.873 30 1 FHEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C 2356370140 XXVDQABGMKSWQI-YYKCRFIFSA-N 354.402 3.723 30 1 FHEF CCCCCC(=O)C=C[C@@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 2356710257 VXPBDCBTMSKCKZ-ZIFCJYIRSA-N 352.471 3.683 30 1 FHEF COc1ccc(C#Cc2ccc(C(=O)N3CCC(=O)C(C)(C)C3)cc2)cc1 169339895 WCVUVEPEELYXDJ-UHFFFAOYSA-N 361.441 3.536 30 3 FHEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(O)c1 104033327 BVWZGKJFQAMOAH-PMIVHWTLSA-N 371.433 3.780 30 1 FHEF COc1ccc(-c2c(C#N)c(N)nc(Sc3ccccc3N)c2C#N)cc1 20094621 JGWIFBXETKVSCO-UHFFFAOYSA-N 373.441 3.816 30 1 FHEF CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2CC3=C(C)C(=O)O[C@@H]3C=C(C)CCC[C@@]12C 2356723175 AMEMJFNOQFOHIG-SFGIZBKVSA-N 374.477 3.864 30 1 FHEF CCCCCCCCCCCC[C@H]1C(=O)O[C@@H](CO)[C@@]12CCC(=O)O2 43598422 LAVVYZYXBINMBD-ABSDTBQOSA-N 354.487 3.907 30 1 FHEF CNCc1cccc(/C=N\Nc2ncnc3sc(C(C)(C)C)cc23)n1 40864081 QEWCKDKSAXZULH-YVNNLAQVSA-N 354.483 3.549 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(Oc2ccc(N)cc2)nc1 587908199 NQFXPVYSMROZSR-UHFFFAOYSA-N 351.793 3.913 30 1 FHEF C=C1CC[C@@H](C(=O)O)[C@](C)(CC(=O)c2ccoc2)C/C=C\C=C/1C(=O)O 15194908 SUKURVICCOAGDP-UXIHVPFOSA-N 358.390 3.867 30 1 FHEF COc1ccc(C(=O)Nc2c(C)nsc2C#N)cc1OC1CCCC1 13737014 YYGIANNEIXMOQM-UHFFFAOYSA-N 357.435 3.906 30 1 FHEF CCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO 44117920 ZQDRNBBCEGUCAJ-FUHWJXTLSA-N 372.502 3.752 30 1 FHEF CO/N=C(\C)c1ccc2ncc(Cc3c(F)cc4ncccc4c3F)n2n1 68248550 GQDGKIBORYIPCN-OPEKNORGSA-N 367.359 3.517 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3cn[nH]c3)cc2)cc1 113411400 XDPOEGPXPFCEOT-QGZVFWFLSA-N 373.456 3.569 30 1 FHEF CC[C@]1(c2ncnn2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963193114 KPGFXJRIMGNYJC-RBBKRZOGSA-N 357.461 3.592 30 1 FHEF COc1cc2c(c(O)c1C(=O)C=Cc1ccc(O)cc1)[C@@H](O)CC(C)(C)O2 2356607385 JMHUVLCRYBTWKZ-HNNXBMFYSA-N 370.401 3.597 30 1 FHEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C=C(C)CC)CC(C)=CCC[C@]1(C)O[C@H]21 2356693122 YJSQLUZICYKYBA-IEGBIBBISA-N 360.450 3.640 30 1 FHEF CC(C)CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 4546038 FFRJRVNKSZLOCM-OPYAIIAOSA-N 354.555 3.884 30 1 FHEF CCCCCCCCC(=O)O[C@@H](CO)[C@H]1C/C(=C/CC(C)C)C(=O)O1 34800412 YYMSDXPLLQKGIC-JRTWBMNRSA-N 354.487 3.929 30 1 FHEF O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2F)c1O 66066287 FDWILVGSVZPDAZ-AATRIKPKSA-N 365.154 3.888 30 1 FHEF CC(=O)Nc1cccc(/N=C/c2c(C)nn(-c3ccc(F)cc3)c2O)c1 104695654 LMDVKUUZKNKTKD-SRZZPIQSSA-N 352.369 3.734 30 1 FHEF CCCCCCCCCCC[C@H](CCCO)C(=CC(=O)O)CNC(=N)N 2356774461 YAFOKKAXEYDSAE-QGZVFWFLSA-N 369.550 3.790 30 1 FHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCc3cnco3)cc2)cc1 169706337 VBPFSTCIKBHSBL-KRWDZBQOSA-N 374.440 3.721 30 1 FHEF C=C(CC(=O)[C@H](C)CCC[C@]1(C)O[C@H]1CC/C(=C\CO)CO)C(C)C 238736508 LECHPDAMCTWYFO-ALRNBOALSA-N 352.515 3.813 30 1 FHEF C#CCCCO[C@@H]1CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587810757 LNYBUVQNLUVGPY-RZAIGCCYSA-N 366.274 3.910 30 1 FHEF COC(=O)/C=C\c1ccc(C#Cc2cc(Cl)ccc2OC)nc1Cl 587910627 KTSJGKJQNCNVFD-YHYXMXQVSA-N 362.212 3.983 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cnc1Br 587910779 RVIGZQAGSJSTLS-UHFFFAOYSA-N 366.598 3.604 30 1 FHEF Cc1sc2c(c1C)CCN[C@]2(C=O)c1ccccc1Br 963005428 FCBRXRAYNVUXKN-MRXNPFEDSA-N 350.281 3.716 30 1 FHEF C=CCC1=C[C@@]2(CC=C)[C@H](C)[C@H](c3ccc4c(c3)OCO4)[C@@H](C1=O)[C@H]2O 2356332680 IELYWLBCFOCUNW-PRXKQPRJSA-N 352.430 3.773 30 1 FHEF C=C1[C@H]2CCC(=O)[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC=C(C2)[C@H]1O 2356432671 IPUDZZWUQYMIAT-VGRNTABGSA-N 360.494 3.977 30 1 FHEF C=C1C[C@H](OC(C)=O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)COC(=O)[C@@H]12 2356493621 ZUQJUGRXEIEPKA-AQNXPRMDSA-N 374.477 3.647 30 1 FHEF N#Cc1cnc2ccc(NCc3cccc[n+]3[O-])cc2c1NC1CCCC1 28827288 GDBGNGLTIWYCJL-UHFFFAOYSA-N 359.433 3.706 30 1 FHEF CC(C)=CCCC(C)=C[C@@H]1C[C@](C)(O)[C@@H](CC2=C(O)CC[C@@H](O)C2=O)O1 2356517886 XGLAPBBTLVEMKF-FEGHXTNJSA-N 364.482 3.514 30 1 FHEF C=C1C=C[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1CC(C)=CC[C@@H](OC(C)=O)[C@](C)(O)[C@H]2O1 2356819549 FCUZYFJFGSYPFM-CJJLBDBPSA-N 360.494 3.807 30 1 FHEF CC(C)[C@H](NC(=O)c1cc(Cl)ccc1F)C(=O)c1ccc(C#N)cc1 84688688 LNRZVKYAWMXAPS-KRWDZBQOSA-N 358.800 3.988 30 1 FHEF N#Cc1cccc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c12 587145241 UWXMVVFTBTUHQN-CYBMUJFWSA-N 359.202 3.579 30 1 FHEF N#C[C@@H](C(=O)O)[C@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc21 13494102 WQSLYTXYUKXSPX-ZBFHGGJFSA-N 374.318 3.560 30 1 FHEF CC(C)=CC[C@@]12C(=O)C=CC(=O)[C@@]13CC(C)=C[C@@H]2c1c(O)ccc(O)c13 14594117 PDQBHONFOHDGLI-KHIBUBOWSA-N 350.414 3.834 30 1 FHEF C/C(=N\Nc1ccc(Br)cc1)C1SCC(N(C)C)CS1 103182904 APBKROGGTQQAKM-MHWRWJLKSA-N 374.373 3.973 30 1 FHEF CNC(=O)/C(=N/OC)c1ccccc1COc1cccc(Cl)c1Cl 103193751 NMPWAPLKRABRTE-LTGZKZEYSA-N 367.232 3.669 30 1 FHEF C=C1CCC=C(C(=O)O)C[C@@H](OC(=O)C(C)=CC)CC(C)(C)C[C@H]1O 2356597854 WRFCMZBPBMKJBM-IAGOWNOFSA-N 350.455 3.783 30 1 FHEF C[C@H]1O[C@@]12[C@H]1O[C@@H]3C[C@H]2[C@@]2(C)CC[C@H]4[C@@H](CC[C@H]5C[C@@H](O)CC[C@@]54C)[C@@]32O1 2356734075 PIAIPQKSLMXABP-ODQVXCMHSA-N 374.521 3.651 30 1 FHEF C=C1C(=O)OC2=C(C)CCC=C(C)CC[C@@H]3O[C@]3(C)[C@@H](OC(C)=O)C[C@H]12 2356793774 KSCKOQZTXWHUSS-WKRCXCSHSA-N 360.450 3.989 30 1 FHEF Cc1ccc(/C(=N/O)N2CC[C@H]3CCCC[C@H]3C2)c(OCC(F)(F)F)n1 72101679 AMKIKQIQHWAZML-DLYMVPMOSA-N 371.403 3.979 30 1 FHEF CCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1 72113339 UDZQOXYZTWUXKL-VAWYXSNFSA-N 363.461 3.751 30 1 FHEF C=C(C)C(=O)Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O 299864825 MYWUHPGPXHNDRC-UXBLZVDNSA-N 352.386 3.690 30 1 FHEF COc1ccc(C#N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880133 RRHCXHKFYSUYAY-UHFFFAOYSA-N 373.239 3.584 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)[C@@H]2CCCOC2)n1 587910558 HVWBOIQAZLRUHG-OAHLLOKOSA-N 370.836 3.509 30 1 FHEF N#Cc1cccc(Nc2nccc(-c3c(C4CC4)nn4ncccc34)n2)c1 1857559417 AZGNWRSMWSRRHQ-UHFFFAOYSA-N 353.389 3.679 30 1 FHEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)C2 1644449 XGOGZOBCYBIIOZ-MKMNVTDBSA-N 370.401 3.552 30 1 FHEF CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C(C)C)nn1 14971068 JGVQFQVAOSUKHO-YJBOKZPZSA-N 359.499 3.896 30 1 FHEF O=C1Cc2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)ccc2N1 28225834 IITZANQZCUBSRW-UHFFFAOYSA-N 362.448 3.627 30 1 FHEF Cc1ccc(/C(=N/O)NCC[C@H]2CCCN2C)c(Oc2cccc(F)c2)n1 72184525 QFMQIYYTISZAPM-MRXNPFEDSA-N 372.444 3.531 30 1 FHEF O=C(NO)c1cc2ccc(CN3CCc4ccccc4C3)c(F)c2s1 299866841 PNMJFRFGJFPRII-UHFFFAOYSA-N 356.422 3.718 30 1 FHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(Br)o1)O2 587373097 PTQJLNGHGZPJON-INIZCTEOSA-N 361.195 3.707 30 1 FHEF CCNc1c(N)cc(C(=O)OCC)cc1C#Cc1cc(Cl)ccc1OC 587899761 IMAOXNQTLWCZRM-UHFFFAOYSA-N 372.852 3.939 30 1 FHEF C=C(C)[C@@H]1C[C@]23CC(C)=C[C@@H](c4cc(O)ccc4O)[C@@]12C(=O)C=CC3=O 2356804677 ZJTLBAAQNINYML-FHQLIMNDSA-N 350.414 3.808 30 1 FHEF N#C[C@H]1[C@H](c2ccccc2C2=CCCC2)[C@@H](CO)N1C(=O)NC1CCCC1 95796936 RJHZBFZEBLQHQJ-HBMCJLEFSA-N 365.477 3.558 30 1 FHEF C[C@@](O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1 103256722 BEMCOBAYLGRGFI-HSZRJFAPSA-N 364.489 3.947 30 1 FHEF CCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169320251 KCSZDXMQMIYMQZ-RGIWDCGLSA-N 360.494 3.948 30 1 FHEF C=CC[C@@](C)(N)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587258071 XFUNLTKSYSZVJB-GFCCVEGCSA-N 364.165 3.974 30 1 FHEF COC(=O)[C@H]1CCc2cc(C#Cc3cc(Cl)ccc3OC)ccc2N1 587908646 DYUKODHVLCJMPI-GOSISDBHSA-N 355.821 3.648 30 1 FHEF CC=C(C)C(=O)OC[C@]1(c2cc(OC)c(C)cc2OC(=O)C(C)=CC)CO1 2356374877 IVFOHELPDWAVAV-OAQYLSRUSA-N 374.433 3.610 30 1 FHEF C=CC1=C(C)C(=O)C=C2[C@]3(OCC)C=CC(=O)C(C)=C3CC[C@@]21OCC 2382219840 XTEMPHKCHOVAKD-VXKWHMMOSA-N 354.446 3.798 30 1 FHEF COC(=O)CCCCC=CC[C@@H]1CC[C@H](O[C@@H]2CCCCO2)[C@H]1C=O 2356388378 CLAVLSVSZTZTIS-DOADOZAASA-N 352.471 3.803 30 1 FHEF Cc1cccc(C)c1Nc1ccc(C(=O)N(C)CCCCC(=O)NO)cc1 118359439 GEYMKQKNRKDFGR-UHFFFAOYSA-N 369.465 3.795 30 1 FHEF COc1cccc([C@@H](NC(C)=O)c2nc(-c3cccc(C#N)c3)cs2)c1 61907398 XIQCSAPLRCIYLJ-LJQANCHMSA-N 363.442 3.916 30 3 FHEF COc1cccc(C[C@@H]2CCC[C@H]3[C@@H](C=O)NN(c4ccc(F)cc4)[C@@H]23)c1 26569619 YDFYVNXCXLADDA-ZIPUMODLSA-N 368.452 3.754 30 1 FHEF COc1ccc(/C=C(/C(C)=O)c2cc(OC)c(OC)c(OC)c2)cc1O 71318810 QNSDXHAIVVINGL-NVNXTCNLSA-N 358.390 3.556 30 1 FHEF CCCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC 43100060 BCTIZROECMPNBY-UHFFFAOYSA-N 358.486 3.980 30 1 FHEF COc1ccc2c(c1C#N)CCC=C2c1cc(OC)c(OC)c(OC)c1 1857603787 GFYCFYFVFHYUCF-UHFFFAOYSA-N 351.402 3.971 30 1 FHEF C=C[C@](C)(O)CC[C@H]1[C@@]2(C)CC[C@@H](C(C)(C)C(=O)O)[C@@]1(C)CC(=O)O2 2356506646 HZYKGTTYJMLPRS-LSZNHHPASA-N 352.471 3.553 30 1 FHEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@]1(C)OC3=C(C[C@]21C)C(=O)C(NC)=CC3=O 2356798447 PHNXNWIOYIAQFR-BRKWEVRTSA-N 355.478 3.837 30 1 FHEF COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C#N)cc3)C[C@H]1C=N2 49803369 PRYCGRAZGYPCGK-INIZCTEOSA-N 359.385 3.547 30 1 FHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCC3CCC3)cc2)nc1C 1772642977 SLRJTRJITQRRCX-WSDLNYQXSA-N 357.483 3.504 30 1 FHEF C[C@@H]1CN(c2c(C#N)c3nc4ccccc4n3c3ccccc23)C[C@@H](C)N1 1772647724 IOTQWMRNLBGRLU-HUUCEWRRSA-N 355.445 3.699 30 1 FHEF COc1ccc(/C=N/c2nnc3c(Cl)nc4ccc(C)cc4n23)cc1 103205759 PMMQHIXPSMMPJF-KEBDBYFISA-N 351.797 3.999 30 1 FHEF CN(CCCCCCC(=O)NO)C(=O)c1ccc(Nc2ccccc2)cc1 118358674 GZBFEQUOXLSCES-UHFFFAOYSA-N 369.465 3.958 30 1 FHEF COC1=C(O)c2c(O)c3c(c4c(C)cc(O)c(c24)C1=O)O[C@@H](C)C3(C)C 2356490132 XXKJBDTZZBQBCP-QMMMGPOBSA-N 356.374 3.687 30 1 FHEF COc1c(OC)c(OC)c(C(=O)C=Cc2ccccc2)c(OC)c1OC 2356524689 BHTMJPHRPUKDBL-UHFFFAOYSA-N 358.390 3.626 30 1 FHEF COC(=O)[C@@]1(C)CC[C@@H]2[C@](C=O)(CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1 40395597 KQWVDSAWYJGJQI-KIOJNPINSA-N 364.482 3.842 30 1 FHEF C=C(C)[C@H]1Cc2cc3c(cc2O1)OC[C@@H]1c2ccc(OC)c(O)c2O[C@H]31 85772517 IJYFCLZEBZPQIZ-AKCHCHLHSA-N 352.386 3.890 30 1 FHEF CCCCCCCCCCCCCC[C@@]1(C(=O)OC[C@@H](O)CO)CO1 43242022 LXUOLJALFYTPFW-ICSRJNTNSA-N 358.519 3.743 30 1 FHEF C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@@]21C 263614336 HBUZRBRDIKABSC-MPITXTFFSA-N 358.478 3.746 30 1 FHEF in-vitro C=CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1 587584327 ZTERNTPGDZKVDJ-RXVVDRJESA-N 362.385 3.786 30 1 FHEF NC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 587883684 SLACIVAIIVPEHP-UHFFFAOYSA-N 373.283 3.652 30 1 FHEF N#CC[C@@]1(C23CC4CC(CC(C4)C2)C3)N[C@H](C(=O)O)Cc2cccc(F)c21 962896318 JUCFHCGRNKQHCM-LGPNUBAMSA-N 368.452 3.750 30 1 FHEF COc1cc2c(cc1O)CN(/C(S)=N/CCc1ccc(Cl)cc1)C2 13601143 UKFJWQLDWRSKDC-UHFFFAOYSA-N 362.882 3.898 30 1 FHEF O=C(NC(=NCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 1857573429 CYPZFWFKONBNEP-UHFFFAOYSA-N 374.400 3.993 30 1 FHEF CCOC(=O)[C@]1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(F)cc21 4786024 LZZLEHQPBMSDDZ-LLVKDONJSA-N 358.213 3.533 30 3 FHEF C[C@H]1Oc2ccccc2/C(=N/OCc2cccc(F)c2)[C@H]1n1ccnc1 66112721 IUNZUEJEWZYWLE-VKJLSQKXSA-N 351.381 3.965 30 1 FHEF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1C#N 118089305 RTRZFYMJCYAKIH-UHFFFAOYSA-N 374.444 3.751 30 1 FHEF CSCCN/C(=N\O)c1ccnc(Oc2ccc(F)c(Cl)c2)c1 72182276 KDFVYWKUWJTEAL-UHFFFAOYSA-N 355.822 3.755 30 1 FHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(F)cnc(Br)c2[nH]1 587189886 GGPZYTMUKYVEDB-MRVPVSSYSA-N 361.174 3.871 30 1 FHEF COC(=O)/C=C/c1ccc(C#Cc2cc(Cl)ccc2OC)c(OC)c1 587899591 ALIMZWIBKSEKQE-VZUCSPMQSA-N 356.805 3.943 30 1 FHEF COc1cc(/N=C/c2c(O)oc3ccccc3c2=O)c(OC)cc1Cl 12489470 LLDJGTCUSSPZHW-AWQFTUOYSA-N 359.765 3.920 30 1 FHEF CC(=O)C/C(C)=N\[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O 169729130 CYIJYTDAFMHGTK-AHFVYKFHSA-N 353.418 3.701 30 1 FHEF CCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1 34801956 ALACOZSEHQPASW-UHFFFAOYSA-N 358.486 3.980 30 1 FHEF C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2[C@H](OC(C)=O)[C@@H]1CC3=O 146074472 IZSBFHPJUCBKRO-JDDYQBOKSA-N 358.478 3.875 30 1 FHEF CC(=O)O[C@@H]1CC[C@]2(C)C(CCc3ccoc3)=C(C)C(=O)[C@@H](O)[C@H]2C1(C)C 238766420 WURVHQYPIFSXKQ-RPUPUWCGSA-N 374.477 3.847 30 1 FHEF CCCc1c(O)ccc2c1O[C@H](c1cccc(OC)c1OCC#N)CC2=O 587466641 ATWRBUGNMRGUGM-IBGZPJMESA-N 367.401 3.962 30 1 FHEF CC(C)OC1=C(OC(C)C)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587522455 MCSQQVKOIVHLMC-QFIPXVFZSA-N 370.445 3.914 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#CCO)cc2)N1 587827708 QAPCOWHFJLZXRF-BLVKFPJESA-N 374.253 3.556 30 1 FHEF Nc1ccc(F)c(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894775 ZOPFUGNCCBSNRZ-UHFFFAOYSA-N 369.198 3.564 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(CNC(=O)OC(C)(C)C)nc1 587908381 SANNBVLBUZDTHI-UHFFFAOYSA-N 373.840 3.563 30 1 FHEF CCOC(=O)c1sc(N)c(C#N)c1CC#Cc1cc(Cl)ccc1OC 587918790 JDZFAHDITMEVOW-UHFFFAOYSA-N 374.849 3.635 30 1 FHEF COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C(=O)C[C@H]21)[C@@H](C)C(=CC(=O)O)CC3 2356411356 MXBJRQDLEDJIBA-CDHZIWFJSA-N 360.450 3.682 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(C)=O)C=C(C)C[C@@H](O)[C@H]12 2356413734 JKQFUJQGYGIBAN-BQJUDKOJSA-N 374.477 3.790 30 1 FHEF CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1 1489206 KGUVBHLPMGERAT-NIYFSFCBSA-N 374.421 3.642 30 1 FHEF in-vivo CC1(C)[C@H](NC(=O)c2cn[nH]c2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 101451948 OXXAYEVCIGATTD-CALCHBBNSA-N 372.856 3.547 30 1 FHEF CCc1cc2c(=O)n(-c3ccc(OC)cc3)c(SCC#N)nc2s1 28948927 NWHGIMLKUWWGAQ-UHFFFAOYSA-N 357.460 3.634 30 1 FHEF CC(=O)C1=CC[C@H](c2ccccc2F)N(S(=O)(=O)c2ccc(C)cc2)C1 95567972 CKJZDWPDRADIPJ-HXUWFJFHSA-N 373.449 3.785 30 3 FHEF C=CCNc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1cc(OC)ccc1-2 95605818 HCVDILILUCAWLD-UHFFFAOYSA-N 351.450 3.537 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-] 587900708 PVQMYEQPBZKCDY-UHFFFAOYSA-N 370.792 3.549 30 1 FHEF CCOC(=O)[C@H]1COc2ccc(C#Cc3cc(Cl)ccc3OC)cc21 587908878 KRDXWQOMHBYNFR-KRWDZBQOSA-N 356.805 3.788 30 1 FHEF O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2ncc(C(F)(F)F)nc2c1 103251597 FVRYCOHXUXYZCE-BRWVUGGUSA-N 373.334 3.651 30 1 FHEF COc1ccc(NC(=O)C2=C(O)C(C)(C)Oc3ccc(C#N)cc32)cc1 100838203 UTWYRVMUGMZESH-UHFFFAOYSA-N 350.374 3.646 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C=Cc1ccccc12 587827978 MZOOMQOMXGNVCS-WYRIXSBYSA-N 372.237 3.962 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2nc(NC(C)=O)sc2n1 587921358 WRXDMWFLSGTWBP-UHFFFAOYSA-N 357.822 3.712 30 1 FHEF C[C@@H]1Cc2ccccc2N1C(=O)CO/N=C/c1ccc(OC(F)F)cc1 3329797 XNPYSDIFMOBGRF-XIJPWPHISA-N 360.360 3.616 30 3 FHEF COc1ccc2c(c1)N(CC1CC1)[C@@](C#CC1CC1)(C(F)(F)F)C(=O)N2 14943937 QLSGURHMEHGRRO-GOSISDBHSA-N 364.367 3.578 30 1 FHEF C=CCOC(=O)N[C@@H](CC(C)C)/C(C(=O)OC)=C(\C)NCc1ccccc1 36387481 WWXQZCXKUSKIQA-ORKPOYISSA-N 374.481 3.550 30 1 FHEF COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1 49089592 DTRLZXCFYFOFBU-BQYBEJQRSA-N 352.386 3.664 30 1 FHEF Cc1ccc(/C(=N/O)NCc2cccnc2)c(Oc2cccc(F)c2)n1 72183732 SEYQZOVFXJCHIX-UHFFFAOYSA-N 352.369 3.642 30 1 FHEF N#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCC1 95897776 HUDUUGKYIKKSDE-NJYVYQBISA-N 365.477 3.558 30 1 FHEF CCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 100821594 KCSZDXMQMIYMQZ-DAWMWKSDSA-N 360.494 3.948 30 1 FHEF C=C(CC(=O)/C(C)=C/CC[C@]1(CO)O[C@@H]1CC/C(C)=C\CO)C(C)C 238773609 DUJPVMUXBHRTDS-SDUKDDKASA-N 350.499 3.733 30 1 FHEF biogenic N#Cc1cc(F)ccc1-c1nc2c(I)cccc2[nH]1 587157490 AEADZRNJRJJMNE-UHFFFAOYSA-N 363.133 3.845 30 1 FHEF Cc1c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C#N)n1C 587748944 BZKJZARKHKNNCZ-HUTHGQBESA-N 362.246 3.730 30 1 FHEF CNc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894011 OIKCZFFYWHLANN-UHFFFAOYSA-N 365.235 3.885 30 1 FHEF Cc1c(F)ccc2c1[C@@H]([C@@H](C=O)c1ccc(Cl)cc1[N+](=O)[O-])NCC2 962303144 VFJADKKAZCKHKU-KBXCAEBGSA-N 362.788 3.865 30 1 FHEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]34CO[C@@H](C4)[C@@]12F 1857579403 SAKSIVSPCSOXMD-WQBWJOTHSA-N 374.452 3.675 30 1 FHEF C=C(C(=O)O)[C@@H]1C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)CC/C=C/C)[C@@H]2C 1857584925 XTLWKIPRGWJGEX-QCPSKTABSA-N 358.434 3.623 30 1 FHEF Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1C(=O)Nc1cccnc1 40421057 OOQSNMCXBVUVRG-UHFFFAOYSA-N 356.385 3.766 30 1 FHEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNC[C@H](O)c4ccccc4)[C@H]3C[C@H]12 82051270 SLDUYXKXVCDJLB-IJOIENHYSA-N 369.505 3.624 30 1 FHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(OCCN(C)C)cc2[nH]1 587189312 AJYVQFZZWOKJKH-AWEZNQCLSA-N 350.422 3.515 30 1 FHEF CC1=C(c2ccccc2)C2=NC3=C(C(=O)CCC3)[C@H](c3cccnc3)N2N1 104028042 PNPRAGIWTZQECM-NRFANRHFSA-N 356.429 3.793 30 3 FHEF C=CCCOc1ccccc1-c1cnc(S(=O)(=O)c2ccccc2)n1C 103244457 VGXNVERZODBDPD-UHFFFAOYSA-N 368.458 3.875 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@@H](O)C=C(C)CC[C@@H]12 2356464979 VZFHEYSZOLTWDN-JSXRDJHFSA-N 374.477 3.790 30 1 FHEF O=C1N/C(=N/c2nsc3ccccc23)S/C1=C/c1ccc(O)cc1 87722728 DHOGINMHWHECDJ-NTEUORMPSA-N 353.428 3.894 30 1 FHEF COC(=N)c1nc2ccc3ncnc(Nc4ccc(C#N)cc4)c3c2s1 96270451 ZGFYGZLBXCHRCV-UHFFFAOYSA-N 360.402 3.827 30 1 FHEF COc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587877153 WMVYAEVVBUCRSY-UHFFFAOYSA-N 362.256 3.907 30 1 FHEF CN[C@H](C)C(=O)Nc1cc(-c2ccccc2F)cc(C#Cc2ccccc2)n1 1772643269 LBYIBCNUYBAFDG-MRXNPFEDSA-N 373.431 3.834 30 1 FHEF CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2)C3=O)CC1 12354975 HGFLDVQTDYSNRS-BOPFTXTBSA-N 351.402 3.523 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCN4[C@H]3CC[C@]12C 13605679 CTJNSIALIOKJJK-QUXXCFOZSA-N 358.526 3.665 30 1 FHEF CCCOc1cc(NC[C@@H](N)CS)ccc1-c1cccc(C(=O)O)c1 13471835 FSXYFJWXKIMVFY-OAHLLOKOSA-N 360.479 3.510 30 1 FHEF COc1cccc(OC)c1-c1csc(CCCCCCC(=O)NO)n1 13554062 ZEOTWNPXBDGMHS-UHFFFAOYSA-N 364.467 3.826 30 1 FHEF CCCCNc1c(C#N)c(NCCCC)c2c(N)nc(N)nc2c1Cl 58541597 KVZFGWMEOMSLDN-UHFFFAOYSA-N 361.881 3.743 30 1 FHEF CC(C)NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575120 DTOJIABRHAQTMC-YFKPBYRVSA-N 371.146 3.546 30 1 FHEF biogenic O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1O 587893717 ADOSNMRSWULWTA-UHFFFAOYSA-N 352.192 3.549 30 1 FHEF CC(=O)C1=CC[C@H](c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1 35983078 UNPRHZVGWHYFQI-HXUWFJFHSA-N 373.449 3.785 30 3 FHEF O=C1COC(Nc2ccc(Cl)cc2)=C1C(=O)Nc1ccc(Cl)cc1 29562628 SUNQXSXUVXAVEJ-UHFFFAOYSA-N 363.200 3.855 30 1 FHEF C=C(C1=CC(=O)C(C)=C(OC)C1=O)[C@H](CC=C(C)C)OC(=O)/C(C)=C\C 105399636 YFAZZIGYKCIRKY-ZHJQRIIBSA-N 358.434 3.776 30 1 FHEF CC(=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)CC[C@@H]3O)C(=O)O 2356720257 VBPRIRXBMCHFDW-VMUQWNDESA-N 360.450 3.537 30 1 FHEF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C#N 587574222 WFTIDOILRYFBAM-DENIHFKCSA-N 373.364 3.975 30 1 FHEF CS(=O)(=O)c1ccc2[nH]c(-c3c[nH]c4cc(F)ccc34)c(C#N)c2c1 587650692 RHOPCLWYZZZHKF-UHFFFAOYSA-N 353.378 3.730 30 1 FHEF COC(=O)c1cc2oc(C)c(C#Cc3cc(Cl)ccc3OC)c2n1C 587911769 QPLJPEKEUYAFII-UHFFFAOYSA-N 357.793 3.928 30 1 FHEF O=C(O)CCCCC1=C(CCCCC(=O)O)C(=O)c2ccccc2C1=O 13861900 ZIWFTCLAYMWLOK-UHFFFAOYSA-N 358.390 3.652 30 1 FHEF CC(=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)CC3)C(=O)O 2356326699 YHNVJMCINAHYRP-PLRCWCRUSA-N 360.450 3.537 30 1 FHEF COc1ccc(C(=O)/C=C/c2ccc([N+](C)(C)C)cc2)c(OC)c1OC 27547174 VSGPVMNPUIEJAS-UKTHLTGXSA-N 356.442 3.805 30 1 FHEF CC[C@@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1C#N)c1ccccc1 29342619 UWIQGACVUDOUBJ-QEEYODRMSA-N 365.408 3.872 30 1 FHEF CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@H](C)[C@]23C=CC(=O)[C@@]13C 2356609632 HYQALHGQBHHHNT-KJFREKLZSA-N 374.477 3.624 30 1 FHEF C#Cc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(C(C)C)cc2)cc1 61930134 HENLTJVZMUQRBU-XMMPIXPASA-N 374.484 3.964 30 3 FHEF CCCCCCCOc1ccc(CC[C@](C)(N)CCS(=O)(=O)O)cc1 49775601 JLXFXDQHZTZQBK-IBGZPJMESA-N 371.543 3.964 30 1 FHEF C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NC)nc23)c1 199791247 GRDNJAWJGYCPFS-UHFFFAOYSA-N 369.384 3.643 30 1 FHEF COc1ccc(C(=O)/C=C/c2ccc(C(=O)N3CCCC3)cc2)c(O)c1 96921673 DJACETCABAZSNP-IZZDOVSWSA-N 351.402 3.533 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2ncccc12 587889161 WHRZWTXNNALFIH-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(I)ccn1 587917390 IWHJTSDRGXRHCH-UHFFFAOYSA-N 369.589 3.748 30 1 FHEF C/C(C(=O)c1ccc2c(c1)OCO2)=C(/C)C(=O)c1ccc2c(c1)OCO2 14888023 XCWUWQXTHOXUPO-VAWYXSNFSA-N 352.342 3.546 30 1 FHEF N=c1[nH]ccc(-c2ccccc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1 1857615120 YWLLIBSREPJIAF-DHRITJCHSA-N 357.417 3.655 30 1 FHEF COc1cc(O)c(C(=O)C(C)C)c2c1[C@H]1C[C@H](C(C)C)[C@@H](C=O)[C@@]1(C)O2 1857758838 ZGVCIBLYVPWHDJ-OOFYPUDQSA-N 360.450 3.965 30 1 FHEF COC(=O)C1=CCC[C@H]([C@@H]2C[C@@H](c3ccoc3)OC2=O)[C@@]1(C)C=CC(C)=O 2356405998 KASAJEQXJLJBMW-ONFYXGJMSA-N 372.417 3.545 30 1 FHEF COc1ccc(/C=N/n2c(S)nnc2-c2nc(C(C)C)cs2)cc1 49124873 BDTUBBHMAZOMEW-CAOOACKPSA-N 359.480 3.705 30 1 FHEF C=CCOC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573659 NRZXKIZZNBTMRQ-YFKPBYRVSA-N 370.114 3.751 30 1 FHEF biogenic Cc1ccc(C#N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878772 TYJNDQAEXRJZSV-UHFFFAOYSA-N 357.240 3.884 30 1 FHEF C#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587894444 KHKXQXUBCJVBOZ-UHFFFAOYSA-N 360.215 3.824 30 1 FHEF COC(=O)c1cc([N+](=O)[O-])c(C#Cc2cc(Cl)ccc2OC)cc1F 587915673 SHVYNABBUOMPIZ-UHFFFAOYSA-N 363.728 3.582 30 1 FHEF CCO/C=C(\C(C)=O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587796507 KSKKFBYARAJCNY-VJVREVFQSA-N 370.262 3.847 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CN=C4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 169714102 PPYFMDFKTBZAGU-JIXKXSJPSA-N 370.537 3.950 30 1 FHEF N#C[C@@H](C(=O)/C(=N/N)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 5722408 WZZDCVFKWCYXCM-ILWUXDPISA-N 371.227 3.792 30 1 FHEF COC(=O)[C@@]1(C)CC(=O)C=C2C1=CC[C@@H](C)[C@]2(C)CC(=O)c1ccoc1 95562648 TWTOVEROIIRYEO-UBWHGVKJSA-N 356.418 3.903 30 1 FHEF COc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)cc1Cl)C2=O 299857552 FLNCSPRFWULPAJ-GRSHGNNSSA-N 373.836 3.905 30 1 FHEF Clc1ncc(Br)c2[nH]c(C=NOCc3ccccc3)nc12 587189828 GFHADEUXWGMZBF-UHFFFAOYSA-N 365.618 3.925 30 1 FHEF CCn1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C#N 587754762 MMXBYSBZRVLSAR-BMLIUANNSA-N 362.246 3.905 30 1 FHEF C#CCCCO[C@@H]1CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587811158 NFEROINVKLDBMH-CDHAZOANSA-N 366.274 3.910 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc2c(c([N+](=O)[O-])c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c2ccc(O)cc2)C1 2356732038 TUSFMTSATFETGD-BEZXDORVSA-N 374.477 3.838 30 1 FHEF CC[C@@H](C=C(C)C=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O)CO 2356744962 RZNMCGWGYUMEOL-AWEZNQCLSA-N 369.417 3.569 30 1 FHEF COC(=O)[C@]1(C)CC[C@@H]2[C@](C=O)(CC[C@H]3[C@]2(C)CCC[C@@]3(C)CO)C1 2356636559 MBOSMWXAJBIOGH-LPVBTYDRSA-N 350.499 3.750 30 1 FHEF C=C(C)[C@@H]1CCC2=C[C@H](C[C@@]3(C)O[C@@H]3c3cc(C(=O)OC)c(o3)C1)OC2=O 238783276 PPHCYWKQJLNLQQ-LHRKNCQUSA-N 372.417 3.667 30 1 FHEF CCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)CC(C)C 142571074 UUDYQKZHCLYHBD-MDZDMXLPSA-N 372.513 3.673 30 1 FHEF CO/N=C(\N)c1cccc(-c2cccc(-c3cccc(/C(N)=N\OC)c3)c2)c1 96908125 WQVBKBGNTDLPMR-UHFFFAOYSA-N 374.444 3.554 30 1 FHEF N#CCCCn1c(O)c(N=NC(=O)[C@H](O)c2ccccc2)c2ccccc21 299813035 HBXDKWHLKWRDJO-GOSISDBHSA-N 362.389 3.995 30 1 FHEF Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894070 RKNWGZJCFQLPSI-UHFFFAOYSA-N 351.208 3.546 30 1 FHEF CCCn1nnc2cc(C#N)cc(C#Cc3cc(Cl)ccc3OC)c21 587911562 LBUSUBROUJRQAW-UHFFFAOYSA-N 350.809 3.775 30 1 FHEF Cc1c(C#N)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877299 CSIRZPNDCSEPFS-UHFFFAOYSA-N 357.240 3.884 30 1 FHEF NC1(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CC1 587881925 GEGCYBILHXVTCM-UHFFFAOYSA-N 373.283 3.652 30 1 FHEF CC(C)(C)NC[C@@H](O)CO/N=C1/c2ccccc2-c2ccc(Cl)cc21 169329177 VCFNQRIQCYPGIY-GYXJVLCKSA-N 358.869 3.838 30 1 FHEF CCCCC[C@H](O)C=C[C@H](C(C)=O)[C@H](C=O)CC=CCCCC(=O)O 2356388649 MLLWPVVMXGUOHD-GBESFXJTSA-N 352.471 3.705 30 1 FHEF COC(=O)/C1=C/C(=O)C[C@H](C)CCC[C@H](C)C(=O)C[C@H](C(C)C)C(=O)C1 28707541 FDULQXJIBZLYBH-CJFOREIUSA-N 364.482 3.692 30 1 FHEF COc1ccc(/C=C2\COc3cc(OC)c(OC)c(OC)c3C2=O)cc1F 473124731 OMIFAVISLQXUAC-KPKJPENVSA-N 374.364 3.519 30 1 FHEF CCCCCCCCc1ccc(C(=O)NC[C@@H]2CCCN2C(=N)N)cc1 299853248 IGSOIOVMDPOGKW-IBGZPJMESA-N 358.530 3.677 30 1 FHEF COC(=O)c1cc2[nH]c(C#Cc3ccc(Cl)cc3C)nc2cc1OC 587067436 ZVMHVTQNOLDCLG-UHFFFAOYSA-N 354.793 3.720 30 1 FHEF CCCCCCCC(=O)NCCCc1nc2ccc([C@H](N)N=O)cc2[nH]1 587228800 YKKVEMCTJIEBQN-LJQANCHMSA-N 359.474 3.696 30 1 FHEF N#Cc1nc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c2nc1C#N 587164657 UUBOHXVTDZGMTE-JYRVWZFOSA-N 372.388 3.886 30 1 FHEF CCCCC/C=C\C[C@H](C(C)=O)[C@H](C=O)/C=C/[C@H](O)CCCC(=O)O 169622133 HFMAGYDCADKGBI-KFODYRDWSA-N 352.471 3.705 30 1 FHEF O=C(/C=C/c1ccccn1)c1cc(C(=O)/C=C/c2ccccn2)c(O)cc1O 73197579 MJGUEPAOICKWHW-FIFLTTCUSA-N 372.380 3.680 30 1 FHEF CO[C@H]1Cc2sc(C=NO)cc2C2(CCN(Cc3ccccc3)CC2)O1 299815201 FMTCCIRAFKBDLT-LJQANCHMSA-N 372.490 3.593 30 1 FHEF N#CC[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586820 JWWBXQBFPNPTTH-NQIIRXRSSA-N 358.353 3.558 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1 587920775 MOYVVMBXROKUDL-AEFFLSMTSA-N 373.861 3.537 30 1 FHEF Cc1cc2c(c(=O)n1C1CC1)[C@H](c1cccc(Cl)c1)[C@@H](C#N)C(=N)O2 169691483 QTOIXMJNSCPEIA-GDBMZVCRSA-N 353.809 3.786 30 1 FHEF Cc1ccc(S(=O)(=O)N2CCC([C@@H](C#N)c3ccccc3)CC2)cc1 206036116 PDVZAILPIAKZQI-FQEVSTJZSA-N 354.475 3.703 30 3 FHEF CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)c3ccccc3F)O[C@@H]1C2 1857553200 QMDYWHDGGMODBY-NGMJRVLVSA-N 371.261 3.698 30 1 FHEF O=C1C(NCCc2ccc(Cl)c(Cl)c2)=CC2=NCCc3c[nH]c1c32 29124331 DWVHZELVDXNYGZ-UHFFFAOYSA-N 360.244 3.579 30 1 FHEF C=CC[C@@]12C[C@@H](C(=O)OC)N3[C@@H]1N(C(=N)C31CCCCC1)c1ccccc12 40423902 ZEUDIHFULNVMKG-YYWHXJBOSA-N 365.477 3.588 30 1 FHEF COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C#N)c3ccccc23)c1 70725542 OXOHRCFLBDHFNZ-UHFFFAOYSA-N 368.414 3.529 30 1 FHEF Cc1ccc(/C=C2\CS(=O)(=O)C/C(=C\c3ccc(C)cc3)C2=O)cc1 150083277 GIPGGNDYQHJDEB-AYKLPDECSA-N 352.455 3.768 30 1 FHEF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587095249 ZPVQNCSKHPEESV-RXMQYKEDSA-N 357.229 3.850 30 1 FHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2nc[nH]c12 587885434 IJKBEAGHBDNBIV-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2OC)cc1OC 1857650585 WHMBPMULOMDOSA-SOFGYWHQSA-N 358.390 3.626 30 1 FHEF C=C1C=CO[C@@H]1OC(=O)C=C(C)CCC=C(C)C[C@@]1(OC)C=C(C)C(=O)O1 2356495310 OKSRMFTZKNHFJD-RTWAWAEBSA-N 374.433 3.865 30 1 FHEF CC(C)[C@]1(OC(=O)c2ccc(O)cc2)CC[C@]2(C)C[C@@H]3O[C@]3(C)C[C@H](O)[C@@H]21 2356600495 NTTYKELPOVZCJR-XBWUDYBRSA-N 374.477 3.672 30 1 FHEF CN1C[C@@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)CC1=O 43120285 XAYOEIVNFJSYCT-INIZCTEOSA-N 357.816 3.588 30 1 FHEF CCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@@]2(C)OC1=O 85948000 YNVKQPJBOAUYIJ-OAQYLSRUSA-N 356.418 3.855 30 1 FHEF biogenic CCCCCCCC(=O)O[C@H](CNC(=O)ON=C1CCCCC1)COC 95556263 BYPGDUUSQQVZCJ-QGZVFWFLSA-N 370.490 3.951 30 1 FHEF CSc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1 96927972 JZYNILPUZDIVAF-LJQANCHMSA-N 365.498 3.653 30 1 FHEF C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2CC(=O)C([C@@H](C)C(=O)OC)=C[C@]2(C)[C@H]1C 169658009 YVMJSSMOPAOJBG-CNTXUHMLSA-N 362.466 3.625 30 1 FHEF CCOc1ccccc1[C@@](N)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F 587091898 HNWXPFHUWWZJNO-QGZVFWFLSA-N 360.339 3.598 30 1 FHEF CCCc1c(O)ccc2c1O[C@](C=O)(c1ccc(OCC)cc1)CC2=O 587478265 IRWKSALXMBDSMF-OAQYLSRUSA-N 354.402 3.803 30 1 FHEF CC(C)(C)OC(=O)Cc1[nH]c2cc(Cl)c(F)cc2c1[C@H](O)CC#N 587631226 YAWUEQAMWWAKIN-CQSZACIVSA-N 352.793 3.792 30 1 FHEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccc(-c3ccccc3)cc2)C1 1857569882 UVEXVTRNWISQQE-INKLHFNDSA-N 352.434 3.501 30 1 FHEF O=C(NO)[C@H](c1ccc(-c2cnc(C3CC3)nc2)cc1)c1ccccc1F 1857587022 PNPXZSIZLIBULX-LJQANCHMSA-N 363.392 3.797 30 1 FHEF CC(=O)C1=CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1 34131005 GKTXQMHBKHIDEI-HXUWFJFHSA-N 355.459 3.646 30 3 FHEF C#CCN1C(=O)[C@]2(O[C@@H](C)CC3=CCC[C@H]32)c2c(Br)cccc21 66156474 SEYCMLJRBHWYAJ-BBEJJTJUSA-N 372.262 3.769 30 1 FHEF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)OC3=C(C[C@@H]12)C(=O)C=C(CO)C3=O 600800 JJCFWPNMYFMHEH-XWOARTFESA-N 358.478 3.733 30 1 FHEF biogenic CC[C@H](C)N1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72119888 YAUSWZXCFMCMDS-XHDPSFHLSA-N 354.372 3.991 30 1 FHEF CCCCCCCOc1ccc(CC[C@@](C)(N)COP(=O)(O)O)cc1 44032233 NMRLBSIYIBOLLJ-GOSISDBHSA-N 373.430 3.795 30 1 FHEF in-vitro O=C1N/C(=N/c2nc3ccccc3s2)S/C1=C\c1cccc(O)c1 82152797 WLPAALQPEOKXME-ZROIWOOFSA-N 353.428 3.894 30 1 FHEF CCC[C@@H](C)C(=O)NCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 95593328 HNAMZJKBWQXJQU-CYBMUJFWSA-N 357.450 3.846 30 1 FHEF N#Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893822 FVSSPSNSMOKPJU-UHFFFAOYSA-N 361.203 3.715 30 1 FHEF CCOC(=O)C(F)(F)c1ccc(C#Cc2cc(Cl)ccc2OC)cn1 587912585 LABKDQATXLBAKZ-UHFFFAOYSA-N 365.763 3.798 30 1 FHEF C=CC[C@@]12CCN[C@@H]1n1c3nc4ccc(O)cc4cc3c(=O)c3cccc2c31 1772588724 HSENPTZEZFMGKW-PKTZIBPZSA-N 369.424 3.728 30 1 FHEF N#Cc1c(-n2cc(C3CC3)nn2)c2ccccc2n2c1nc1ccccc12 1857587583 MFFSSQDCXVSBEW-UHFFFAOYSA-N 350.385 3.970 30 1 FHEF CC(C)/N=C(/N)Nc1ccc2c(c1)Cc1cc(N/C(N)=N\C(C)C)ccc1-2 9279391 IVFDJKKIVGVFBJ-UHFFFAOYSA-N 364.497 3.528 30 1 FHEF CC(=O)NC(=O)[C@H]1C=C2c3ccccc3C=C[C@@H]2O/C1=N\c1ccc(C)cc1 100307473 BFZOVRZYWQOZQL-WQAIJCCVSA-N 372.424 3.813 30 1 FHEF COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)N1CCSC1 72185084 UONFHRHMQJKMCV-JZJYNLBNSA-N 359.451 3.641 30 1 FHEF CSc1ccc(Oc2ncccc2/C(=N/O)NCc2cccnc2)cc1 72103798 NCCOAMMHLKMIJT-UHFFFAOYSA-N 366.446 3.916 30 1 FHEF COc1ccc2cc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)o3)ccc2c1 40392352 WPZRRDIPOGPABO-GFULKKFKSA-N 363.369 3.856 30 1 FHEF CC1(C)CCC[C@@]2(C)[C@@H]3CC4=C(O[C@]3(C)CC[C@H]12)C(=O)C(CO)=CC4=O 105576839 JJCFWPNMYFMHEH-WOSNLTMFSA-N 358.478 3.733 30 1 FHEF biogenic C=C1CC[C@H]2[C@](C(=O)O)(CCC[C@@]2(C)C(=O)O)[C@H]1CC(=O)c1ccoc1 85720968 IJCSVMIPHDKTFH-NBPAUJCUSA-N 360.406 3.781 30 1 FHEF biogenic O=C1C2=C(C(=O)c3ccccc31)[C@H](O)C1=C(O)C[C@H](c3ccccc3)C1=C2O 653849070 IOFMOQVQOCCPFG-QKFKETGDSA-N 372.376 3.548 30 1 FHEF NC/C=C\c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883551 OCLRHMHHSUFKJB-IWQZZHSRSA-N 373.283 3.676 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(/C=C\C(=O)O)cc(OC)c1O 587899498 DHSATZHCMJFQIT-BAQGIRSFSA-N 358.777 3.560 30 1 FHEF C/C(=N\NC(=N)Sc1cc(O)n(-c2ccccc2)c1O)c1cccs1 169700567 QOWRHSBGMQKKSY-YBFXNURJSA-N 372.475 3.991 30 1 FHEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC(C)=O)cc3)OCOC2=CC1=O 1857541764 JJLJDUQPECCAMG-XXHMAFKTSA-N 356.418 3.583 30 1 FHEF Cc1cnc(CNc2ncnc3ccc(-c4ccccc4C#N)cc23)cn1 4268186 WFAFZKPVLLTGFA-UHFFFAOYSA-N 352.401 3.879 30 1 FHEF CC(C)[C@@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1ccccc1C#N)c1ccccc1 29343817 ZRYYIACSVAQMED-OZOXKJRCSA-N 361.445 3.979 30 1 FHEF C/C=C(/C)C(=O)Oc1c(O)cc(OC)c(C(=O)/C=C/c2ccccc2)c1O 59773785 ZQUOUZKTJWTBQE-VVWRKKLTSA-N 368.385 3.874 30 1 FHEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccco2)cc1 72182990 FLFONHBAXYRYJC-UHFFFAOYSA-N 353.378 3.710 30 1 FHEF COc1cc2c(cc1OC)/C(=N/NC(=S)Nc1ccc(C)cc1)CC2 73165267 CPPFPXXKQFMJEV-LTGZKZEYSA-N 355.463 3.649 30 1 FHEF CCC(=O)O[C@@H]([C@@H](C)C(=O)CC)[C@H](C)[C@H]1OC(CC)=C(C)C(=O)[C@@H]1C 145419721 UBXYYFKDNAPTAL-IRSLZGLGSA-N 352.471 3.848 30 1 FHEF Cc1ccc2c3c(c4c(nc13)/C(=C\N(C)C)C(=O)C4)-c1ccccc1C2=O 586996005 LPGNMXIKFKNCEG-BOPFTXTBSA-N 354.409 3.782 30 1 FHEF C[C@H](C#N)[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589927 YWHQROKQSIBOAK-JSVDNDDVSA-N 372.380 3.804 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(NC2CC2)c1 587883862 BGPNBPLTZHCXLN-UHFFFAOYSA-N 374.271 3.673 30 1 FHEF C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC(=O)N2CCOCC2)cc1O 653830179 ZLLKLPPIMWWRJH-ZWKOTPCHSA-N 371.477 3.515 30 1 FHEF C[C@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356656256 GOJFQAWHNZEBKB-NGWIENOQSA-N 358.478 3.602 30 1 FHEF CC[C@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1C#N)c1ccccc1 29342622 UWIQGACVUDOUBJ-STXHMFSFSA-N 365.408 3.872 30 1 FHEF CC(=O)C1=CC[C@H](c2ccccc2)N(S(=O)(=O)c2cccc(C)c2)C1 72102431 CQIHHXKISAOZTD-HXUWFJFHSA-N 355.459 3.646 30 3 FHEF C=CC[C@@]1(OC)C=C([C@H](C)Cc2ccc3c(c2)OCO3)C(=O)C=C1OC 13311470 VOOSUHYFMLVXPT-SPLOXXLWSA-N 356.418 3.595 30 1 FHEF biogenic COc1ccc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O 224258353 SOKYFDIBYOUYEO-XVYDYJIPSA-N 370.401 3.722 30 1 FHEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)CC(=O)C(COC(C)=O)=C[C@@H](O)[C@H]3[C@H]12 238740561 BOIUVRSZWXZMJR-MIMFHBOSSA-N 360.494 3.835 30 1 FHEF COn1c(-c2ccccc2)c(Br)c2cc(C#N)c(C#N)cc21 653846506 FPFIKYVTDSSCFP-UHFFFAOYSA-N 352.191 3.873 30 1 FHEF CC(C)(C)OC(=O)NCc1nc(-c2nc3cccc(C#N)c3[nH]2)cs1 587014472 QVDSTKDYOBFCLL-UHFFFAOYSA-N 355.423 3.583 30 1 FHEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(Cl)c(Cl)cc3[nH]2)C1=O 587038857 MYYLUGFCYDUMIA-NSHDSACASA-N 356.234 3.662 30 1 FHEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1[N+](=O)[O-] 587902195 NOTYNRCRPZVKIQ-UHFFFAOYSA-N 359.765 3.833 30 1 FHEF CC=C1C(=O)C[C@@H]2[C@@H]3CC[C@H](CC(=O)O)[C@](C)(CC(=O)O)[C@@H]3CC[C@]12C 2356426078 OYIPETGGBDETFA-KEDWBNAUSA-N 362.466 3.920 30 1 FHEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@H]1CO 2356474331 NHJGQJUKSFZOKQ-RONQAZRQSA-N 350.499 3.868 30 1 FHEF CC(C)(C)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1 73158256 AMMVKSOONQVJPT-UHFFFAOYSA-N 352.463 3.627 30 1 FHEF O=C(NO)c1ccc(-c2ccc(CNCc3ccc(Cl)cc3)cn2)s1 40576166 SWOHAYNMCMRJSO-UHFFFAOYSA-N 373.865 3.872 30 1 FHEF C#Cc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 299861523 IJFRVEZXKIDCOG-FQEVSTJZSA-N 363.457 3.835 30 1 FHEF N#Cc1cccnc1NCc1cccc(-c2nc3nc(Cl)c[nH]c-3n2)c1 587231149 SZXJVUXXSPHXHN-UHFFFAOYSA-N 361.796 3.504 30 1 FHEF N#C[C@@H]1c2ccccc2C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587570565 JKUYKSRLOPIUQJ-LLBVYWAGSA-N 369.376 3.956 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1n[nH]c2ccccc12 587890719 RWWVFPBCRQYOEO-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF CN1C(=O)C[C@@H]2CN[C@@](c3ccc(C#N)cc3)(C(C)(C)C)c3cccc1c32 963035230 WRXLUJFRAOHOPC-WAIKUNEKSA-N 359.473 3.901 30 1 FHEF O=C1C=C/C(=C\NNc2nc(-c3ccccc3F)nc3ccccc23)C(O)=C1 15952513 XIEGZYOQWONTQF-OUKQBFOZSA-N 374.375 3.817 30 3 FHEF CCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169320249 KCSZDXMQMIYMQZ-FTZIEDBYSA-N 360.494 3.948 30 1 FHEF O=C1C(Nc2ccc(F)cc2F)=C(N2CCCC2)C(=O)c2ccccc21 169341328 DPRXZQVYLMDCAD-UHFFFAOYSA-N 354.356 3.763 30 1 FHEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN=C4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 169714187 GKRASGPXVCGJAP-IBEPOWJWSA-N 370.537 3.903 30 1 FHEF O=C1Nc2ccc(F)cc2C1=NNc1nc(-c2ccc(F)cc2)cs1 1857561180 XBIINBXETRULIJ-UHFFFAOYSA-N 356.357 3.857 30 1 FHEF N#Cc1c(-c2ccc3ccn(Cc4ccnc5ccccc45)c3c2)[nH][nH]c1=N 1857606554 RJEYIGDLYVGNAT-UHFFFAOYSA-N 364.412 3.912 30 1 FHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC(C)(C)C)cc2)nc1C 1857642132 KAFIYVCWXGZGFL-YDZHTSKRSA-N 353.495 3.723 30 1 FHEF CCCCCCOc1ccc(N(CC(=O)O)C(=O)[C@@H](C)CS)cc1 28263530 CCTIQPYYLLIQPU-AWEZNQCLSA-N 353.484 3.629 30 1 FHEF CCCCCCCCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1 34800691 UORHELFKMIEXNE-UHFFFAOYSA-N 353.430 3.677 30 1 FHEF COc1ccc2c(c1)C=C(C(=O)/C=C/c1ccc(OC)cc1OC)CO2 96907864 PXBZGFXEQJWFCD-VMPITWQZSA-N 352.386 3.771 30 1 FHEF C=C(C(=O)OC)[C@@H](O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904688 UMMFQIKAPBJRKM-LJQANCHMSA-N 356.805 3.511 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS)(C(F)(F)F)N1 587707315 SXYKJUZTHUOZSI-UPONEAKYSA-N 358.198 3.810 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(C)c(C)nc1Br 587910622 KPLZNSURUGFNQF-UHFFFAOYSA-N 351.631 3.918 30 1 FHEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587881262 RQTDTAJEHLXMEL-UHFFFAOYSA-N 367.663 3.939 30 1 FHEF C=C(C)CCN1CCC2(CC1)O[C@H](OC)Cc1c2cnn1-c1ccccc1 72114385 PPFAJYRSAHPROH-NRFANRHFSA-N 367.493 3.675 30 1 FHEF COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@H]2C#N)cc(OC)c1O 34364652 LJDCFLTXUCFDCB-ACJLOTCBSA-N 368.433 3.750 30 1 FHEF COc1ccc([C@H]2c3cc(OC)c(OC)cc3C(=NO)[C@H]2C)cc1OC 253681963 IAWXBXIBZWWNHY-WLRWDXFRSA-N 357.406 3.681 30 1 FHEF COc1ccc(C2=CC3=NOC(=O)[C@@H]3[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 299824824 DVYJCNWIQCVAAV-IEBWSBKVSA-N 364.357 3.703 30 1 FHEF CCCCCCCCn1c(Cn2cc(F)c(O)nc2=O)nc2ccccc21 653816510 YZLWYPCFUNUHHU-UHFFFAOYSA-N 372.444 3.847 30 1 FHEF COC(=O)c1cc([N+](=O)[O-])cc(C#Cc2cc(Cl)ccc2OC)c1F 587915723 TUTJSQFZZNQGQF-UHFFFAOYSA-N 363.728 3.582 30 1 FHEF COc1ccc(Cl)cc1C#Cc1nc(Br)ccc1C=O 587910559 HWDALOBVJPLXAA-UHFFFAOYSA-N 350.599 3.718 30 1 FHEF N#Cc1ccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1F 587143276 PMGXOHGAVNXFNL-UHFFFAOYSA-N 369.299 3.534 30 1 FHEF O=C1C=CC=C/C1=C\C=C1/Nc2ccccc2C(=O)N1c1ccccc1O 13119178 DHIJFFCCKYXRKH-PLTPNBMQSA-N 356.381 3.927 30 3 FHEF N#Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12 1857615346 DKKDSRACISNOLY-UHFFFAOYSA-N 368.322 3.536 30 1 FHEF COc1ccc(OC)c(/C=C/C(=O)c2c(OC)cc(OC)cc2OC)c1 45350216 AJDMTAMWRVZQJQ-SOFGYWHQSA-N 358.390 3.626 30 1 FHEF COC(=O)c1[nH]c2cc(Cl)c(F)cc2c1C(=O)c1ccc(C#N)cc1 587630909 SQOFHJIIAQDVCZ-UHFFFAOYSA-N 356.740 3.850 30 1 FHEF Cc1c(F)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587891978 JCWKVPBEIUDVDA-UHFFFAOYSA-N 366.219 3.857 30 1 FHEF CCOCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C=O 587901946 BEZRMBOGNWEYPM-UHFFFAOYSA-N 358.821 3.976 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS)(C(F)(F)F)N1 587707314 SXYKJUZTHUOZSI-KSBSHMNSSA-N 358.198 3.810 30 1 FHEF CC1(C)Cc2c(nn(-c3ccccc3Oc3ccccc3)c(=N)c2C#N)CO1 169730345 HNFRLTNQQUUZFA-UHFFFAOYSA-N 372.428 3.867 30 1 FHEF O=C(/C=C/c1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)c(F)c1 1857643927 PXOKPHYYGXLAHM-HWKANZROSA-N 354.312 3.980 30 1 FHEF CCCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccnc1 104083091 MZZWNUWPVKWQQR-SRIJWZPRSA-N 370.449 3.860 30 1 FHEF O=C(/C=C/c1ccc(CNCCC2C3CC4CC(C3)CC2C4)cc1)NO 68204497 WMEBDPPWWOYNMP-AATRIKPKSA-N 354.494 3.757 30 1 FHEF C=C1CC[C@H]2CCC3=C(C(=O)[C@@H](C(C)=C[C@H](OC(C)=O)C1)[C@@H]3O)C2(C)C 2356481117 DRTGEVIELDJQLH-WBQJQJEBSA-N 358.478 3.897 30 1 FHEF CC[C@H](C)N1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 43133213 YAUSWZXCFMCMDS-NHYWBVRUSA-N 354.372 3.991 30 1 FHEF C=CC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C 238759228 SSPDVRMNHFFRCE-VLTYUJECSA-N 372.417 3.531 30 1 FHEF CCO/C=C(\C(C)=O)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598040 SVPWQPXGWBKPPV-FAVCTGHLSA-N 368.385 3.622 30 1 FHEF COc1cc(N/C(=N/c2cccc(C)c2)NC(C)=O)ccc1-c1cnco1 13818885 FPASGDPJCWSEJP-UHFFFAOYSA-N 364.405 3.894 30 1 FHEF CCCCC[C@H](O)C=C[C@@H](C=O)[C@@H](CC=CCCCC(=O)O)C(C)=O 2356428056 WJWAORNTZNRHBP-FHWLQOOXSA-N 352.471 3.705 30 1 FHEF CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2O 2356739703 VTDIGNQWLWNQRQ-ALLJEULLSA-N 374.477 3.505 30 1 FHEF COc1ccc(C(=O)C2=CCCc3c2cc(OC)c(OC)c3OC)cc1O 40380440 JSOZWQXLSCKTJM-UHFFFAOYSA-N 370.401 3.639 30 1 FHEF C=C(C)CC(=O)C/C(C)=C/COc1c(OC)cc(/C=C/CO)cc1OC 238773921 PKAHUFHQCPXZLD-QICXOPSUSA-N 360.450 3.960 30 1 FHEF N#Cc1ccc2c(c1)CCC[C@@]21c2c(Cl)ccc3c2CCN1[C@H]3C(=O)O 962565484 AFOOWWTVJWBMKL-CTNGQTDRSA-N 364.832 3.789 30 1 FHEF CCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)c(C#N)c1 169706216 NZCOHZQYENDJCM-QGZVFWFLSA-N 360.457 3.814 30 1 FHEF N#Cc1c(O)nc(SCc2cccc(C(=O)O)c2)nc1-c1ccsc1 1857613688 JPBRAOKAISGSLU-UHFFFAOYSA-N 369.427 3.773 30 1 FHEF CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@H]2c1ccccc1 2356322852 BYTNTFUMKVJFHV-QDGJQWLKSA-N 352.430 3.644 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccn2C)N1 587754225 KXRJVWUXAYXXQH-APPDUMDISA-N 362.246 3.618 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c2[nH]c(C(=O)O)cc12 587911237 OGHZZQPCXWZKTH-UHFFFAOYSA-N 355.777 3.937 30 1 FHEF CCCc1sc(=N)[nH]c1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587013537 PRTOLTKYMOQENJ-UHFFFAOYSA-N 351.357 3.942 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)NC2CC2)cc([N+](=O)[O-])c1 587904082 AWJUSDCGXDXKCM-UHFFFAOYSA-N 370.792 3.549 30 1 FHEF COc1ccc(-c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2)cc1 1857743793 SCOHNIKSWXOGII-UHFFFAOYSA-N 357.369 3.527 30 1 FHEF N#CCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882466 BDEYEIDOYLDICK-UHFFFAOYSA-N 357.240 3.770 30 1 FHEF N[C@H]1CCc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884071 CFINYWMTLVORMY-IBGZPJMESA-N 373.283 3.650 30 1 FHEF CCCCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885400 GRGYWIYKGMJTGR-UHFFFAOYSA-N 364.276 3.700 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccn2nc(Br)nc12 587912475 PHLHTKSGLPPITP-UHFFFAOYSA-N 362.614 3.554 30 1 FHEF O=CC1CCC2(CC1)NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962952498 IGJBWVPYDFRUCL-UHFFFAOYSA-N 367.411 3.941 30 1 FHEF C=C[C@]1(C)CC[C@H]([C@]23O[C@@H]2C[C@H](C(C)(C)O)O[C@@H]3OC)C[C@H]1C(=C)C 2356854199 RMRUMCRZAFKNNQ-BJFZXJCHSA-N 350.499 3.841 30 1 FHEF CCCCC[C@H](O)/C=C/[C@@H](C=O)[C@H](C/C=C\CCCC(=O)O)C(C)=O 100359926 WJWAORNTZNRHBP-LBONXFAWSA-N 352.471 3.705 30 1 FHEF endogenous,in-man Cc1cccc(C(=O)C2=C(N(C)C)C(=O)NC3(CCCC3)C23CCCC3)c1 28111262 QBIOBWAMLSUBNA-UHFFFAOYSA-N 366.505 3.996 30 1 FHEF CC(C)(C)C1=NN[C@@](C)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1 28710450 QBQMQMXIHBMZBO-MRXNPFEDSA-N 352.360 3.670 30 1 FHEF COc1ccc2c(c1)N(CCCCCC(=O)NO)C(=O)c1ccccc1O2 36475420 YMRYRWKPRPVHPZ-UHFFFAOYSA-N 370.405 3.514 30 1 FHEF C=C[C@]1(C)C=C2C[C@@H](OC(C)=O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]2(O)CC1 85946648 QZIJCWACYJJCEN-WNHSNXHDSA-N 362.510 3.769 30 1 FHEF N#Cc1ccc(O)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587569164 FOKOLFXMFBMLCY-NQIIRXRSSA-N 359.337 3.672 30 1 FHEF C/C(O)=C/C(C)=N/N=C1/c2cc(C)cc(C)c2-n2c1nc1ccccc1c2=O 1772623351 PJZRBHHNYPPREQ-FAROFZLNSA-N 372.428 3.991 30 1 FHEF O=C1C(Nc2ccc(Br)cc2)=C(Cl)C(=O)c2ncccc21 5933744 OQLGLFWMUKSUDP-UHFFFAOYSA-N 363.598 3.786 30 1 FHEF C=CC(C)(C)c1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2 15120982 BDPWAJXXQWRYNV-HNNXBMFYSA-N 356.374 3.679 30 1 FHEF biogenic,in-vitro CO[C@]12CCCCC[C@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)(C)C 26943109 KGBHNPXZAFAXGI-FJVJCQOZSA-N 374.525 3.603 30 1 FHEF CCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)ccc2S1(=O)=O 38143023 ODTXYTYCQSTZMJ-INIZCTEOSA-N 371.474 3.795 30 3 FHEF CC1=C[C@H]2C3=C(OC(C)(C)[C@@H]2CC1)C(=O)c1c(cc(O)c(C)c1O)C3=O 100305060 GTEXXGIEZVKSLH-DGCLKSJQSA-N 354.402 3.821 30 1 FHEF biogenic,in-vitro O=C1N/C(=N/c2nsc3ccccc23)S/C1=C/c1cccc(O)c1 299861182 KSMDDSYBDLFHEC-NTEUORMPSA-N 353.428 3.894 30 1 FHEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cn(CC)nc1C)CC2=O 587474748 HMUMKHPZJVLEBL-HXUWFJFHSA-N 353.422 3.644 30 1 FHEF CCOC(=O)c1ncn2cc(C#Cc3cc(Cl)ccc3OC)ccc12 587912251 DHKPFSSQZCVITQ-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF COc1ccc(Cl)cc1C#Cc1csc(CN2CCN(C)CC2)c1 587918674 DILMIXHRLYBMEF-UHFFFAOYSA-N 360.910 3.557 30 1 FHEF COc1cc2c3c(c1)O[C@@H](c1cccn1-c1cccc(C#N)c1)[C@@H](C2)C3=O 587430409 HUIIOYBGMLLGCF-HTAPYJJXSA-N 356.381 3.846 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(NN)c1 587900013 GHLVCKWZCNOASU-UHFFFAOYSA-N 351.631 3.797 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H]2N[C@H](C(=O)O)CS2)c1 587920159 BRQHHBUAPCKUBB-FUHWJXTLSA-N 373.861 3.537 30 1 FHEF COc1ccc(-c2nc(/C=N/c3ccc(F)cc3C(=O)O)c(O)o2)cc1 13588217 WFUAGDQIZKEHJX-AWQFTUOYSA-N 356.309 3.644 30 1 FHEF CC[C@H](CC(=O)O)C(=O)c1ccc(C#CCOCc2ccccc2)cc1 13679378 IIMXFTNJRIHVRA-LJQANCHMSA-N 350.414 3.939 30 1 FHEF COC(=O)/C1=C\C(=O)C[C@H](C)CCC[C@H](C)C(=O)C[C@H](C(C)C)C(=O)C1 169361096 FDULQXJIBZLYBH-AGRDYTAASA-N 364.482 3.692 30 1 FHEF COc1ccc(C2CCN(c3ccn(CC4CC4)c(=O)c3C#N)CC2)cc1 299825749 NGLHAUFJVZUHTN-UHFFFAOYSA-N 363.461 3.523 30 1 FHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS)(C(F)(F)F)N1 587707313 SXYKJUZTHUOZSI-KGFZYKRKSA-N 358.198 3.810 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2[nH]ncc12 587888142 CWLQBIGLPSAZMQ-UHFFFAOYSA-N 358.228 3.580 30 1 FHEF Cc1ccc(F)c(C(=O)Nc2cccc(C#Cc3ccc4nccn4n3)c2)c1 1772639300 BVYWPQJAGBZTRW-UHFFFAOYSA-N 370.387 3.829 30 1 FHEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C=C(C)CC)CC(C)=CCC[C@@]1(C)O[C@H]21 2356693123 YJSQLUZICYKYBA-OLWFFGNSSA-N 360.450 3.640 30 1 FHEF C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)CCC[C@]56CO[C@H](C[C@H]1[C@@H]2OC(C)(C)O4)[C@@H]36 504156341 IRLSPLDEXYXVFI-MZADFYFFSA-N 372.505 3.883 30 1 FHEF biogenic COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C(O)C2=O 238737104 UUAPDEPTAVUZJC-OAQYLSRUSA-N 358.434 3.603 30 1 FHEF Cn1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc21 587890854 XDOZDDFFHAXNQL-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF C(=N\Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)\c1ccco1 13143555 WEFLGGCTSIPQQU-ZHZULCJRSA-N 363.425 3.645 30 1 FHEF COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1cccnc1 28871082 LKXRRDMOCXCYEB-VOTSOKGWSA-N 366.461 3.804 30 1 FHEF COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@@H]1c1ccccc1 40379061 YTHJDJHUXOLFMR-QAPCUYQASA-N 356.809 3.577 30 1 FHEF C/C=C1\C(=O)C[C@H]2[C@@H]3CC[C@@H](CC(=O)O)[C@](C)(CC(=O)O)[C@H]3CC[C@]12C 138792470 OYIPETGGBDETFA-JAQDNKOBSA-N 362.466 3.920 30 1 FHEF C/C(=C/C(=O)[C@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@@H]1O)C(C)C 263636064 CFWFJIRDZVFKJB-UTIDRKTFSA-N 352.515 3.813 30 1 FHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2ccccn2)N1 587772839 PDBUOKKGVWSWPO-HSOHIQCKSA-N 363.230 3.541 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2CC2)cn1 587889485 LRJBNBXTBCJWSZ-UHFFFAOYSA-N 359.256 3.976 30 1 FHEF COc1cccc2c(=O)c3c(OC(C)C)cc(OC[C@H]4CO4)cc3oc12 1772639134 JMUSRSMMTQTPJY-ZDUSSCGKSA-N 356.374 3.520 30 1 FHEF C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(F)c1 1857655813 AJPHPZHCIQGEMS-GOSISDBHSA-N 373.380 3.504 30 1 FHEF N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 4207531 JPWHNBOUELZDCP-GOEBONIOSA-N 359.838 3.523 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3ccon3)cc2)cc1 113411498 UAGXRTKYIRANIH-QGZVFWFLSA-N 374.440 3.834 30 1 FHEF CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26403174 GGGHOARHZNQZFF-JIXKXSJPSA-N 372.553 3.816 30 1 FHEF C=CC(C)(C)c1cc([C@@H]2COc3cc(O)ccc3C2)c(O)c(O)c1OC 14825546 MHYXHQLWXSUAQG-ZDUSSCGKSA-N 356.418 3.994 30 1 FHEF biogenic CO/N=C(/CCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(Cl)cc1 38147625 UXZSXFCPMYKUSL-QOCHGBHMSA-N 373.884 3.594 30 1 FHEF CCOC(=O)c1cc2c(n1CC)C(=O)C(Oc1ccc(Cl)cc1)=CC2=O 299834345 SPPQQYFQUNLOBE-UHFFFAOYSA-N 373.792 3.680 30 1 FHEF C#CCN[C@H]1CCOc2ccc(C#Cc3cc(Cl)ccc3OC)cc21 587909441 WKWMCKWGPWUAOY-IBGZPJMESA-N 351.833 3.795 30 1 FHEF N#CCc1n[nH]c2nc(SCc3ccccc3)nc(N3CCCCC3)c12 5974577 QEPWBCWKGBHKRZ-UHFFFAOYSA-N 364.478 3.702 30 1 FHEF Cc1nnc(C)c2c(C)n(N/C=C3\C=C(Br)C=CC3=O)c(C)c12 13126081 XFBUJKBTPQFZBV-MDWZMJQESA-N 373.254 3.510 30 3 FHEF C[C@H]1Cc2ccccc2N1C(=O)CO/N=C\c1ccc(OC(F)F)cc1 13139009 XNPYSDIFMOBGRF-BTXKWLAHSA-N 360.360 3.616 30 1 FHEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2ccccc2F)c2ccccc12 1857596210 XOAUHAUASOHFFU-FXAWDEMLSA-N 351.377 3.591 30 1 FHEF CO/N=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)c1 1661919 OJTNAYGNGOALRM-CJLVFECKSA-N 367.323 3.808 30 1 FHEF CCOc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/Cc1cccnc1 101893013 HFZPNMPGWAFLHC-CIAFOILYSA-N 356.813 3.644 30 1 FHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C(F)F)cc2)cc1 113411050 BXFLWGZSOKEPPI-HNNXBMFYSA-N 357.400 3.797 30 1 FHEF CC(=CC(=O)[C@H](C)CCC[C@@]1(C)OCC(=CCO)CC[C@H]1O)C(C)C 2356724888 CFWFJIRDZVFKJB-MAODMQOUSA-N 352.515 3.813 30 1 FHEF N#C[C@@H](c1ccnc(NCCc2ccccn2)n1)c1nc2ccccc2s1 135850589 WPXFUHJHFHCRGY-HNNXBMFYSA-N 372.457 3.791 30 1 FHEF N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCO2 40379739 ODQPJMNEENZODG-UHFFFAOYSA-N 372.409 3.954 30 1 FHEF N#Cc1nc(Cl)cc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587077688 YELXGYQICSDFSF-CYBMUJFWSA-N 358.188 3.753 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C(=O)O)CCOCC2)cc1 587906124 RMFURMLARFWFNK-UHFFFAOYSA-N 370.832 3.881 30 1 FHEF COc1ccc([C@@]2(C[C@@H](C)C#N)CC(=O)c3cc(C)cc(N)c3O2)cc1 587386123 IHXWMWHFNVXAAP-SPLOXXLWSA-N 350.418 3.996 30 1 FHEF C#CCSc1nsc(NC(=O)Nc2ccc(Br)cc2)n1 1857594145 WJUMCFQYYDMJRU-UHFFFAOYSA-N 369.269 3.670 30 1 FHEF CCCCC[C@H](C=O)[C@@H](/C=C/[C@H](O)C/C=C\CCCC(=O)O)C(C)=O 169622116 KESUZKAIGAYGSL-FLLQPNGZSA-N 352.471 3.705 30 1 FHEF CC1=C(C)C(=O)C([C@@H](CCCC#CC(=O)O)c2ccccc2)=C(C)C1=O 101244197 ZNCLWMJDPFYFDI-SFHVURJKSA-N 350.414 3.833 30 1 FHEF COC1C[C@@H]2C3/C(=N/Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CCC2(C)[C@@H]3C1 102950742 IYCRBPKMMSFIQU-OQBAJUAPSA-N 374.397 3.742 30 1 FHEF N#CN/C(=N\CCCCCCCOc1ccccc1)Nc1ccncc1 26832266 FXDDWLRFFLHEPQ-UHFFFAOYSA-N 351.454 3.950 30 1 FHEF C=C1CC[C@H](C(=O)O)[C@@](C)(CC(=O)c2ccoc2)CC=CC=C1C(=O)O 2356425828 SUKURVICCOAGDP-OXQOHEQNSA-N 358.390 3.867 30 1 FHEF CO/N=C(\CCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(Cl)cc1 38147624 UXZSXFCPMYKUSL-ZBJSNUHESA-N 373.884 3.594 30 1 FHEF C[C@H](C#N)[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21 49048905 NYWOWIJSARHKPP-VPTHRUTESA-N 353.205 3.877 30 1 FHEF CC[C@H](C)/C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](O)C2=CO1 238776973 ZFOBGKZKFOAYTR-BNWAYANDSA-N 350.842 3.521 30 1 FHEF N#Cc1cccnc1-c1ccc2c(c1)CCCN2C(=O)c1ccc(O)cc1O 653682158 SVXHTPKAAXLDLX-UHFFFAOYSA-N 371.396 3.624 30 1 FHEF Cc1cc(C#Cc2nc3cc(-n4cccn4)c(F)cc3[nH]2)ccc1[N+](=O)[O-] 587261792 IAUJHPJGJLHIHD-UHFFFAOYSA-N 361.336 3.504 30 1 FHEF O=C(/N=C1\N[C@]2(CCCCO2)CCS1)c1cccc(C(F)(F)F)c1 169316215 UUJHZRCCAANYNE-HNNXBMFYSA-N 358.385 3.825 30 1 FHEF C/C1=C/[C@@H](O)C(C)(C)CCC[C@@]2(C)O[C@@H]2C[C@@H]1OC(=O)c1ccc(O)cc1 169340333 CQJZWOPZKMRYLL-RCIWTELDSA-N 374.477 3.983 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1cccs1)C(C)=CCC[C@@]1(C)O[C@H]21 1857756767 SJHOXAWWRUTJQS-IFTIQHTGSA-N 374.458 3.659 30 1 FHEF C=C(C)[C@@H]1c2cc(C(=O)OC)c(o2)C[C@@H](C(=C)C)C=CC2=C[C@H]1OC2=O 2356465289 MVRBAGAFRPZIOR-IRWQIABSSA-N 354.402 3.882 30 1 FHEF CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@H]2c1cc2ccccc2[nH]c1=S 103283184 SCUUASFGPMHGAZ-INIZCTEOSA-N 353.447 3.894 30 1 FHEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(O)c1 104033334 BVWZGKJFQAMOAH-AZZGVMCLSA-N 371.433 3.780 30 1 FHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(Oc3cncnc3)c2)cc1 142351946 BLRJYXFYPBJHTQ-QGZVFWFLSA-N 371.440 3.736 30 1 FHEF COCCOCCCc1cncc(C#Cc2cc(Cl)ccc2OC)c1 587907663 FGJYLHGXBBYNID-UHFFFAOYSA-N 359.853 3.739 30 1 FHEF CN(C)/C=C1/C(=O)CCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587103292 FEMQFOMDKFTPSV-ATVHPVEESA-N 354.409 3.864 30 1 FHEF Cc1cc(C#Cc2nc3cc(Br)c(C)nc3[nH]2)ccc1[N+](=O)[O-] 587261798 IGJQCPUBSUSWNR-UHFFFAOYSA-N 371.194 3.645 30 1 FHEF C#CCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587439756 CRUWWSXDBGRUFO-ZHRRBRCNSA-N 364.397 3.595 30 1 FHEF CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587895133 AZSYXDUQUCVYFY-UHFFFAOYSA-N 365.285 3.821 30 1 FHEF CN1C(=O)C[C@@H]2CN[C@@](C#N)(c3cccc(Cl)c3Cl)c3cccc1c32 963031804 RISNGPRCTBFOQD-NSPYISDASA-N 372.255 3.814 30 1 FHEF CO[C@]1(CC=C(C)C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C=C1O 13436803 IHZLQUCOMYIVDG-NRFANRHFSA-N 356.418 3.767 30 1 FHEF biogenic C=C(C)[C@@H]1C=CC2=C[C@@H](OC2=O)[C@H](C(=C)C)c2cc(C(=O)OC)c(o2)C1 14682080 MVRBAGAFRPZIOR-XVSDVWIESA-N 354.402 3.882 30 1 FHEF biogenic C#CCOc1cc(-n2nc(C(C)(C)C)sc2=O)c(Cl)cc1Cl 34575115 NJZXYZBBMXJJCK-UHFFFAOYSA-N 357.262 3.910 30 1 FHEF O=C1C2=C(NC(=S)N[C@H]2c2cccc(Br)c2)c2ccccc21 101466641 SOYOXOXAXREIQP-AWEZNQCLSA-N 371.259 3.576 30 1 FHEF CC1=C[C@H](O)[C@@H]2[C@](C)(CC[C@@]2(OC(=O)c2ccc(O)cc2)C(C)C)CC1=O 238766508 QHOAEHNTVVCFHG-RGMHLJPOSA-N 372.461 3.640 30 1 FHEF C/C1=C\CC[C@@H](C)[C@@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O 299868902 SQFBFKKGAWCQAU-JMQBSKDBSA-N 352.814 3.784 30 1 FHEF Cc1ccc2n[nH]c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1 587890355 BYJMIILMVYYYHA-UHFFFAOYSA-N 372.255 3.889 30 1 FHEF C=C(C)[C@@H]1C[C@H](OC(=O)C(C)C)[C@]2(C1)C(C)=CC(=O)[C@@H](OC(C)=O)[C@@H]2C 2356550584 GXNMXQLIPGCRBF-VVOWSXEDSA-N 362.466 3.624 30 1 FHEF CCCCCCCC/C=C1/C[C@@H]([C@H](CO)OC(=O)CC(C)C)OC1=O 34800414 JRWOBMZCPLANAH-JAEPCABDSA-N 354.487 3.929 30 1 FHEF COC(=O)[C@@]1(C)CC[C@H]2[C@](C=O)(CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1 40395596 KQWVDSAWYJGJQI-KQWWDLRCSA-N 364.482 3.842 30 1 FHEF COC(=N)c1nc2ccc3ncnc(Nc4cccc(C#N)c4)c3c2s1 96270439 ZSZSXTFUWZNVBW-UHFFFAOYSA-N 360.402 3.827 30 1 FHEF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)cc1OCC#N)CC2=O 587468143 ICEWHJWIUXMEIV-FQEVSTJZSA-N 367.401 3.962 30 1 FHEF COC(=O)c1cccc([N+](=O)[O-])c1CC#Cc1cc(Cl)ccc1OC 587898158 FOOTWGQIIKTHOW-UHFFFAOYSA-N 359.765 3.638 30 1 FHEF Nc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879337 BOGVAAUEMBYPDQ-UHFFFAOYSA-N 367.663 3.939 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([N+](=O)[O-])c1 587882262 RSMDSVIEGVNDOH-UHFFFAOYSA-N 363.200 3.612 30 1 FHEF COCCCOc1cccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)c1 113413750 TWPONTYVLKFNRM-GOSISDBHSA-N 365.473 3.569 30 1 FHEF C#CCN1C(=O)[C@@]2(O[C@@H](C)CC3=CCC[C@H]32)c2c(Br)cccc21 195417301 SEYCMLJRBHWYAJ-CFZJUORYSA-N 372.262 3.769 30 1 FHEF N#C[C@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)NC1CCCC1 95897778 HUDUUGKYIKKSDE-ACRUOGEOSA-N 365.477 3.558 30 1 FHEF C#Cc1ccc(OCc2nnc(SC3CC3)n2-c2cccnc2)cc1C 621486007 YMAUDXGFCVIDKA-UHFFFAOYSA-N 362.458 3.786 30 1 FHEF CCN(CC)C(=O)CCC1=C(c2ccccc2)c2ccccc2C(=O)C1=O 13443966 YDVMNANJMXCUQK-UHFFFAOYSA-N 361.441 3.903 30 1 FHEF O=C(O)CCCCO/N=C(/c1cncnc1)c1cccc(C(F)(F)F)c1 13759495 GSKDOLRDUIVNHN-XQNSMLJCSA-N 367.327 3.519 30 1 FHEF C=CC[C@]1([C@@H](C)C(=O)c2ccc(OC)c(OC)c2)C[C@H](OC)C=CC1=O 2356506807 QAEMYCJMFNDALC-CMPZQBNXSA-N 358.434 3.629 30 1 FHEF C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)C3 2356592844 MHLLQZNUUWWGSR-FHLONOQVSA-N 360.494 3.667 30 1 FHEF CC(=CC(=O)c1cc(O)c(Br)cc1O)CCCC(C)(C)O 2356754903 RJDAWNNBHDXTNY-UHFFFAOYSA-N 357.244 3.931 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(Sc2nncn2C)c(N)c1 587919001 FFIQZFCPRJIXHJ-UHFFFAOYSA-N 370.865 3.610 30 1 FHEF CC(=O)c1ccc(-c2cccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2)cc1 586880644 PNEISBBNYSHPCK-UHFFFAOYSA-N 364.368 3.633 30 1 FHEF N#CC[C@@]1(c2ccncc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588290 SFARLGBJQKHJIB-NQIIRXRSSA-N 358.353 3.558 30 1 FHEF C#CCOc1cccc([C@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962643581 XNMHDNVQCXNAMA-QRQCRPRQSA-N 351.446 3.682 30 1 FHEF N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1 1772582802 KPASZMIOGHRXHN-FOEULMEASA-N 361.232 3.706 30 1 FHEF CCOc1ccc2c(c1)NC(=O)[C@@H]([C@@H]1OC(c3ccccc3)=CC1=O)S2 102946045 ORVDMFFAKNGAAC-RTBURBONSA-N 367.426 3.507 30 1 FHEF CCOC(=O)N(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O 26018184 JZYLFWXOYOZUTA-OALUTQOASA-N 366.417 3.794 30 1 FHEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)C(C)=O)[C@@H]2C[C@H](O)[C@](C)(O)C[C@@H]2[C@H]2O[C@@]12C 2356759109 JSPLMBRRYLNUAV-CJGRTHRNSA-N 374.521 3.586 30 1 FHEF Cn1nnnc1CN(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43019248 SHMCTJHIHNSMLH-UHFFFAOYSA-N 373.247 3.595 30 1 FHEF N#Cc1ccc(/C=C/c2nc3ccncc3c(=O)n2-c2cccc(O)c2)cc1 653899194 AYMWKTSUHCWNPU-CMDGGOBGSA-N 366.380 3.528 30 1 FHEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccccc2F)c2ccccc12 1857596211 XOAUHAUASOHFFU-PXNSSMCTSA-N 351.377 3.591 30 1 FHEF CC(C)CNC[C@H](O)COc1cccc(/C=C/C(=O)c2ccccc2)c1 28890967 ZSMPZCVBXVYSEU-SGWGQVFISA-N 353.462 3.568 30 1 FHEF CCOC(=O)C#C[C@H](C[C@@H](C)CCC=C(C)C)O/C=C/C(=O)OCC 36423417 PVGMQHRJCDPONA-DPYIKZRWSA-N 350.455 3.788 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cccc2nc(Br)nn12 587912231 JFUTZEYRKLKFGF-UHFFFAOYSA-N 362.614 3.554 30 1 FHEF CC1(C#N)CCC2(CC1)N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962691378 CNLRCGDDADFLLG-ODIFPOPNSA-N 370.346 3.743 30 1 FHEF Cc1sc2c(c1C)CCN[C@@]2(C=O)c1ccccc1Br 963005426 FCBRXRAYNVUXKN-INIZCTEOSA-N 350.281 3.716 30 1 FHEF Cc1ccnc(N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n1 1857580273 PPIHTXZRSOFWHR-ZDUSSCGKSA-N 352.829 3.674 30 1 FHEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H]1O[C@]12C1=CC(=O)OC1 2356774901 FWXTYYFMBZQZKN-LAMGYFTPSA-N 372.505 3.621 30 1 FHEF Cc1cc2c(cc1C#N)[C@@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@@H]1C2 117624832 WAGZLEPKWTWONO-LAUBAEHRSA-N 356.429 3.688 30 1 FHEF COc1cccc(C[C@@H]2CCC[C@@H]3[C@@H](C=O)NN(c4ccc(F)cc4)[C@@H]23)c1 26569613 YDFYVNXCXLADDA-ZJQURUERSA-N 368.452 3.754 30 1 FHEF Cn1c(O)c(C(=O)C=Cc2c(O)ccc3ccccc23)c(=O)c2ccccc21 2356846822 OQSUWSJZYMRZBY-UHFFFAOYSA-N 371.392 3.999 30 1 FHEF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC(F)(F)C3)[C@@H]2CC1 84723620 BWPJDBKFDFWERJ-OTUWLNEMSA-N 369.452 3.553 30 1 FHEF CCCN1C(=O)C(=O)c2cc(C#Cc3cc(Cl)ccc3OC)ccc21 587908583 BVXHMFSLJXHQPI-UHFFFAOYSA-N 353.805 3.688 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(C(=O)O)c(C=O)c2c1 587907429 MSXLTHREUKAOMG-UHFFFAOYSA-N 353.761 3.740 30 1 FHEF N#Cc1cccc2nc([C@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c12 587219660 PABNJHQNCHEOOD-HXUWFJFHSA-N 352.397 3.954 30 1 FHEF C=C(COC(=O)/C=C/c1ccc(O)cc1)[C@@H]1Cc2cc(C(C)=O)ccc2O1 13378425 KAOVLJBSIAULPS-XFYVYHTKSA-N 364.397 3.711 30 1 FHEF CC(C)n1cnc2c(NCc3ccccc3)nc(C#CCCCCO)nc21 13834574 OEZBYCKLUKJNDO-UHFFFAOYSA-N 363.465 3.533 30 1 FHEF Cc1nn(-c2ccc(Br)cc2)c(O)c1/C=N/c1ccccn1 17242901 KHBLUAIPJDETPA-VXLYETTFSA-N 357.211 3.794 30 1 FHEF COc1cc(/C=N/NC(=S)NC(C)(C)[C@H]2CC=C(C)CC2)ccc1O 169312750 RJIPEKIDWKPVED-SLDJAQPHSA-N 361.511 3.724 30 1 FHEF CC[C@H](C)C(=O)C1=C(O)[C@](O)(CC=C(C)C)C(=O)[C@@H](CC=C(C)C)C1=O 227595880 DRRRARWGCRPATB-GXZWQRSESA-N 362.466 3.625 30 1 FHEF in-vitro Cc1c(C#N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)n1C 587879070 HYUCZPRBKZTJGC-UHFFFAOYSA-N 374.271 3.531 30 1 FHEF CC(C)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[nH]1 587888935 DTODDMHCXFWWBH-UHFFFAOYSA-N 350.249 3.550 30 1 FHEF N#Cc1cccc(COc2ccc(NC(=O)c3ccncc3)cc2C#N)c1 1857632542 ITZAOVKMIMWXAQ-UHFFFAOYSA-N 354.369 3.656 30 1 FHEF C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@](C)(O)[C@@H]2C1 2356361064 UFAMYMLXQTVPNT-MVXLNSDZSA-N 369.505 3.566 30 1 FHEF C#C[C@@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1cccc(C(F)(F)F)c1 2356842153 MLHSCWMZIGULLI-WWGRRREGSA-N 352.356 3.598 30 1 FHEF C=CCNC(=O)c1onc(CSc2cccc3ccccc23)c1C(=O)O 8691329 PETKYCBFGPNMMG-UHFFFAOYSA-N 368.414 3.734 30 3 FHEF CO[C@@]12CCCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)(C)C 26943083 KGBHNPXZAFAXGI-ATRCXFSNSA-N 374.525 3.603 30 1 FHEF CCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O 73195828 FYPNNUJHZLVVCC-UHFFFAOYSA-N 354.474 3.624 30 1 FHEF CCOC(=O)[C@@H]1C(=O)C=C(NCCc2ccccc2)C[C@@H]1c1ccccc1 101706554 AFMKEASAROHZSR-IRLDBZIGSA-N 363.457 3.639 30 1 FHEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@]34CO[C@H](C4)[C@@]12F 118922736 SAKSIVSPCSOXMD-QIVLDXRCSA-N 374.452 3.675 30 1 FHEF CCCCC/C=C\C[C@@H](C(C)=O)[C@@H](C=O)/C=C/[C@H](O)CCCC(=O)O 169622131 HFMAGYDCADKGBI-GJXUSZJUSA-N 352.471 3.705 30 1 FHEF CCOC(=O)c1[nH]c2ccc(OC)cc2c1/C=C/C(=O)c1ccncc1 224263554 ZJNQJBVFZCHFOI-FNORWQNLSA-N 350.374 3.644 30 1 FHEF COC(=O)/C=C\c1ccc(OC)c(C#Cc2cc(Cl)ccc2OC)c1 587899868 GORYVFVEJKKRJE-WZUFQYTHSA-N 356.805 3.943 30 1 FHEF N#Cc1ccc(N[C@H]2CC[C@@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772590020 FRJMJEGDBSCIBR-FZNQNYSPSA-N 357.421 3.616 30 1 FHEF CCC#CCOc1cc(Cn2ccnc2)c2c(=O)c3ccccc3oc2c1 1911575575 IBNDPSUZZFIZSR-UHFFFAOYSA-N 358.397 3.983 30 1 FHEF CC(C)N/C(=N\C1=NCCN1C(C)C)Nc1ccc(Cl)c(Cl)c1 72118752 ONXUNWLAAAKMQQ-UHFFFAOYSA-N 356.301 3.839 30 1 FHEF O=C(NCCC/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1O 45347878 NQMJKSAKJQAVFR-KEBDBYFISA-N 367.232 3.644 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cnc(C#N)c(NC(=O)C(C)(C)C)c1 587909178 LBUGAJOZBRNLAU-UHFFFAOYSA-N 367.836 4.000 30 1 FHEF COc1ccc(Cl)cc1C#Cc1c(C)nn([C@H]2CCCCO2)c1C=O 587903084 WEXSDUQQPNPIBW-LJQANCHMSA-N 358.825 3.765 30 1 FHEF N#CC[C@]1([C@H]2CCOC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335664 KWTVKZIPLXISDK-UQIDSAAFSA-N 367.376 3.579 30 1 FHEF Cc1cc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)no1 587793771 KVQSXBBGBAEMSC-JDNHERCYSA-N 364.218 3.576 30 1 FHEF Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)n2ncc(-c3ccccc3)c2n1 169347806 UATLRCIIGUJXFO-VXLYETTFSA-N 362.349 3.652 30 1 FHEF N#Cc1ccc(OCCCCCCN2CCN(c3ccncc3)C2=O)cc1 29395756 FRUOCGRDQGUBIF-UHFFFAOYSA-N 364.449 3.835 30 1 FHEF CCOc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1CN1CCOCC1 40918698 VVZJVGYRTFZQAU-CMDGGOBGSA-N 367.445 3.519 30 1 FHEF COc1ccc([C@@H]2c3cc(OC)c(OC)cc3/C(=N/O)[C@@H]2C)cc1OC 45323637 IAWXBXIBZWWNHY-YRINDQKYSA-N 357.406 3.681 30 1 FHEF C=CC[C@](C(C)=O)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 72121294 UONKJCRAUUTGRR-OXJNMPFZSA-N 361.438 3.577 30 1 FHEF CCCCC/C=C\C[C@@H](O)/C=C/[C@H](C(C)=O)[C@H](C=O)CCCC(=O)O 169622125 OIDBZKONWRAKKZ-KFODYRDWSA-N 352.471 3.705 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnccc1Cl 587887852 BMDFNCAJBHRWHT-UHFFFAOYSA-N 353.636 3.752 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(C(=O)N2CCCC2)c1 587904248 GLFKESDIADWARS-UHFFFAOYSA-N 354.837 3.567 30 1 FHEF Cc1ccc(C(=O)/C=C/c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 587965014 GDMMVMWREMFMQM-CMDGGOBGSA-N 361.445 3.600 30 1 FHEF C#CCOc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1857629650 YUPCDOBFHOVCCE-UXBLZVDNSA-N 352.386 3.621 30 1 FHEF C[C@]1(Oc2ccc(CC#N)cc2)CCN(Cc2ccc(-n3ccnc3)cc2)C1 61898830 BKYKXRCEKUPKDD-QHCPKHFHSA-N 372.472 3.982 30 3 FHEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)CC2)cc1O 29565548 HPTGYGNFYRYRTF-UHFFFAOYSA-N 370.401 3.700 30 1 FHEF COC1=CC(=C2NC(c3ccccc3)=C(c3ccccc3)N2)C=C(OC)C1=O 100535791 WCELHTHEDUDCSW-UHFFFAOYSA-N 372.424 3.560 30 1 FHEF Nc1cccc(/N=C/c2nc(-c3ccccc3Br)oc2O)n1 27499709 PHKMZDDWKHMVFD-QGMBQPNBSA-N 359.183 3.538 30 1 FHEF COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C)c1 66075572 VLADDWWLIPJKPO-MFOYZWKCSA-N 366.398 3.992 30 1 FHEF C=C1C[C@H](OC(C)=O)C=C(C)CC[C@@H]2C(=C[C@H](O)C=C(C)C)C(=O)OC[C@@H]12 2356421926 ZGAHUHRHYLVQEU-XCJLJZCSSA-N 374.477 3.647 30 1 FHEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@@H](O)C=C(C)CC[C@H]12 2356464977 VZFHEYSZOLTWDN-DOIPELPJSA-N 374.477 3.790 30 1 FHEF CCC=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)C(=O)OC)C2(C)C)CC1=O 2356751359 WKNSDDMJXANVMK-UHOSZYNNSA-N 374.477 3.935 30 1 FHEF C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(F)(F)CC3)[C@@H]2CC1 195524078 ATSLHGYWHBNEOX-KSXRDVGXSA-N 369.452 3.553 30 1 FHEF COc1ccc2[nH]cc([C@]3(CC#N)CC(=O)c4cc(C)cc(N)c4O3)c2c1 587397133 TUBPNVHXYLWCRR-NRFANRHFSA-N 361.401 3.842 30 1 FHEF COC(=O)[C@H](C)Oc1ccc(F)cc1C#Cc1cc(Cl)ccc1OC 587916536 LXCJPYOMEOFZRX-LBPRGKRZSA-N 362.784 3.828 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc2nc(C)n(C)c12 587911679 MMCSCTUWMBZDIQ-UHFFFAOYSA-N 354.793 3.642 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)c2cncnc2)cc1 587905849 KQGWSYDMVXUVHE-FQEVSTJZSA-N 350.805 3.620 30 1 FHEF Cc1cn2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587891248 VCDMKHJAVPRQQM-UHFFFAOYSA-N 372.255 3.660 30 1 FHEF C#CCCc1ccnc(NC(=O)Nc2cccc3c2[C@@H]2CCCCN2C3=O)c1 1857577141 GYEMABRPKRSBJU-SFHVURJKSA-N 374.444 3.972 30 1 FHEF N#Cc1ccc(-c2nc(=Nc3cc(C4CC4)[nH]n3)c3ccccc3[nH]2)cc1 1857747107 UHNFOKVJWUABIX-UHFFFAOYSA-N 352.401 3.934 30 1 FHEF CCC(CC)=N/N=C/c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12 6202800 DVJLWRRGZDRSCE-CIAFOILYSA-N 367.453 3.576 30 1 FHEF CCCCCC(=O)/C=C/C=C/CCCCCCCC(=O)OC[C@@H](O)CO 14619886 BABFYBAGZXSUDH-LOJIBBRESA-N 368.514 3.875 30 1 FHEF COC(=O)[C@@]1(CCc2ccoc2)[C@H]2CC(=O)C=C(C)[C@]2(C=O)CC[C@H]1C 34326925 IVIOCNUIBXTJCP-AZKPVJIOSA-N 358.434 3.522 30 1 FHEF biogenic COc1ccc([C@H]2c3cc(OC)c(OC)cc3/C(=N\O)[C@@H]2C)cc1OC 45323642 IAWXBXIBZWWNHY-LSTCEDQLSA-N 357.406 3.681 30 1 FHEF C#CCOc1cccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c1 45339147 NQGDIYSPCUNYSC-PKNBQFBNSA-N 352.386 3.621 30 1 FHEF N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 84669247 MYBZDSDFVPDTCR-UHFFFAOYSA-N 351.387 3.672 30 1 FHEF N#Cc1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12 95578005 NNJSEFPZMRLEPI-UHFFFAOYSA-N 357.461 3.937 30 1 FHEF C#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1 96928695 YEWVWLCYFGFAAG-UHFFFAOYSA-N 374.227 3.971 30 1 FHEF CCCO/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 103219775 YHVLNIJFKITLHA-SRZZPIQSSA-N 361.348 3.687 30 1 FHEF C[C@H]1CC/C(=N/Nc2nc(-c3ccc(Br)cc3)cc(=O)[nH]2)C1 169338798 NCCPAQXEEAJQRS-GKZQNMRQSA-N 361.243 3.787 30 1 FHEF ON=C1CCc2cc(-c3[nH]c(C4CCNCC4)nc3-c3ccncc3)ccc21 253783256 XUFXPPUENFNHAF-UHFFFAOYSA-N 373.460 3.730 30 1 FHEF COc1ccc([C@@]2(C[C@@H](C)C#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587428965 RMHNUQRAEXROJM-FIRDEBMASA-N 363.413 3.896 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(-c2n[nH]c(=N)s2)c1 587915639 RHAJSMZOLFLXOR-UHFFFAOYSA-N 359.813 3.819 30 1 FHEF CCc1c(C)c(C#N)c2nc3ccc(Nc4ncc(F)cn4)cc3n2c1O 621431764 HHFLTVBYUDFXKQ-UHFFFAOYSA-N 362.368 3.608 30 1 FHEF CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2ccc(F)cc2)cc1 653796565 CAMOFWNHSIDILR-INIZCTEOSA-N 360.385 3.564 30 1 FHEF CCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1ccccc1Cl 1911582312 WQYVUOBQUWIKOI-IGZKKZBOSA-N 359.809 3.777 30 1 FHEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4cccnc4)[C@@H]3C[C@H]12 103223869 ZOCZASGQROBVMU-VDLYJRCPSA-N 355.434 3.551 30 1 FHEF C=C1CN2[C@H]3CC[C@@H]2[C@H]1[C@@H](c1ccc(I)cc1)C3 195161184 GAMXLCNZCZEZGS-ZJIFWQFVSA-N 351.231 3.798 30 1 FHEF COc1ccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1 84618584 MTPRKXFOFPRHJE-UHFFFAOYSA-N 374.444 3.574 30 3 FHEF C=CC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C 257545495 SSPDVRMNHFFRCE-VJJFEZRUSA-N 372.417 3.531 30 1 FHEF biogenic,in-vitro COc1ccc2c(c1)O/C(=C\c1ccc(OCCCN(C)C)cc1)C2=O 299862925 OBFHLDQDSGMVTH-MOSHPQCFSA-N 353.418 3.642 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc(CN2CCC(N)CC2)cc1 587905666 DJLAAEODGOFZRI-UHFFFAOYSA-N 354.881 3.672 30 1 FHEF CCn1cnc2cc(C(=O)OC)cc(C#Cc3cc(Cl)ccc3OC)c21 587911840 UFMNXIMEKILLAN-UHFFFAOYSA-N 368.820 3.905 30 1 FHEF CC(=O)[C@H]1CC=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CC1 587890949 GWVYYJWPKUGTQQ-HNNXBMFYSA-N 364.272 3.971 30 1 FHEF CC(=O)OC[C@]1(O)C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@H]1C3 5857219 FCHGRGOUMXZTFS-OVMODOJMSA-N 362.510 3.892 30 1 FHEF in-man O=C[C@H]1C(Cl)=Nc2nc3ccccc3n2[C@H]1c1ccc([N+](=O)[O-])cc1 5940336 IIHHDYRUNUHMBF-DOMZBBRYSA-N 354.753 3.631 30 1 FHEF O=C1CN2/C(=N/c3cccc4ccccc34)OC[C@H]2CN1C1CCCCC1 96915407 WDRVNGFRHCJFNC-LINNUKDLSA-N 363.461 3.703 30 1 FHEF N#C[C@@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)c1ccccn1 95867990 ZPQDBJZXRDWSBD-BHIFYINESA-N 373.456 3.532 30 1 FHEF CCCOC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573646 NVVKOWCWRZULDC-YFKPBYRVSA-N 372.130 3.975 30 1 FHEF biogenic O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cc3c(cc21)OCO3 653866658 VXQFGUJASGKRMS-VXLYETTFSA-N 361.441 3.993 30 1 FHEF C=CCn1ncc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587762839 GKXOTRIMFHUBEK-BTDLBPIBSA-N 364.262 3.903 30 1 FHEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C(=O)C=[N+]=[N-] 13604315 BYZYTRSYQSXYLC-VWEWRVINSA-N 368.477 3.573 30 1 FHEF CCC1=C(C)C(=O)[C@]2(Cc3c(O)c(CC=C(C)C)c(O)c(C(C)=O)c3O2)O1 1857616115 AAKYJTUXPCGQDI-OAQYLSRUSA-N 372.417 3.724 30 1 FHEF CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C/C(=C\c3ccccc3)CC[C@]12C 13471869 ZROMWWDVYCWSCK-RSJFDEOWSA-N 356.510 3.965 30 1 FHEF Cn1c(C#N)ccc1-c1ccc2c(c1)[C@](C)(c1cccs1)OCC(=O)N2 13984737 GTAVTWRIXVZPIC-HXUWFJFHSA-N 363.442 3.857 30 1 FHEF O=C(NO)c1ccc(-c2ccc(CNCCCc3ccccc3)cn2)s1 40576154 RWXBOLFNKKHNNT-UHFFFAOYSA-N 367.474 3.652 30 1 FHEF CC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)c1ccc(C#N)cc1 84707311 VPUPKQJXPYSPGR-FQEVSTJZSA-N 359.429 3.687 30 1 FHEF N#Cc1ccc(Nc2nccc([C@H](NC3CC3)c3ccc(C#N)cc3)n2)cc1 169350605 VYWLYCOJZHRGHV-OAQYLSRUSA-N 366.428 3.805 30 1 FHEF CC(=O)NC1(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)CCC(C)CC1 587233822 DTVRWQGWJDMTDG-UHFFFAOYSA-N 364.371 3.995 30 1 FHEF CCCc1c(O)ccc2c1O[C@H](c1cc(C#N)ccc1[N+](=O)[O-])CC2=O 587473211 RCNZDPJABBAALS-SFHVURJKSA-N 352.346 3.831 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CCO2 587887922 FLRFMAYFDZDRAM-UHFFFAOYSA-N 360.240 3.639 30 1 FHEF O=C1C2=C(C(=O)c3ccccc31)[C@@H](O)C1=C(O)C[C@H](c3ccccc3)C1=C2O 653849067 IOFMOQVQOCCPFG-FATZIPQQSA-N 372.376 3.548 30 1 FHEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@]4(C)CCC(=O)O[C@]42C[C@H]1C[C@@H]3OC(C)=O 2356332501 GTSBYDSLDSOPCU-GQLGQXKZSA-N 372.461 3.522 30 1 FHEF C=C1C(=O)OC2=C(C)CCC=C(C)CC[C@@H]3O[C@]3(C)[C@H](OC(C)=O)C[C@@H]12 2356793772 KSCKOQZTXWHUSS-UGNRZPKXSA-N 360.450 3.989 30 1 FHEF CC(C)c1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCC#N)cc1 4049606 CEVGSUHOVUBLEC-CTNGQTDRSA-N 361.445 3.932 30 1 FHEF C=CC(C)(C)c1cc(O)c(OC)c2c(=O)c3ccc(OC)c(O)c3oc12 15121018 WGCCRMMFBJJHSG-UHFFFAOYSA-N 356.374 3.838 30 1 FHEF biogenic COc1ccc(C(=O)C[n+]2ccn(C34CC5CC(CC(C5)C3)C4)c2)cc1 40914924 RFXCURCFJGGDNE-UHFFFAOYSA-N 351.470 3.592 30 1 FHEF C=CCN1C(=S)N[C@H]2c3cc(Br)ccc3O[C@]1(C)[C@@H]2C 48998089 XLYHITJOWOETTH-XXLQHYSLSA-N 353.285 3.611 30 1 FHEF Cc1ccc(C(=O)Nc2ccccc2)cc1C#Cc1cnc2ccnn2c1 95587625 RRUSGGIRDBKDGI-UHFFFAOYSA-N 352.397 3.690 30 1 FHEF C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@H]1c1ccc(CC)cc1 100703087 JSYIRZHFSOSBKZ-NOMGLIDZSA-N 367.405 3.660 30 1 FHEF C=C[C@]1(C)C[C@@H](OC(C)=O)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O 143505399 KUBKXMIPSJEXGM-KYFPHLKFSA-N 362.510 3.913 30 1 FHEF C=C(CCCC(C)=O)[C@@H]1C(=O)OC/C(=C\CC=C(C)C)[C@H]1CC(=O)OC 238788325 TXCZHTFBJRVHRW-DJKLECALSA-N 362.466 3.937 30 1 FHEF N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@H]4CC[C@@H](O)C4)ccc3c2)cc1 584630313 YFNRBRIEKLXKGS-DLBZAZTESA-N 373.412 3.542 30 1 FHEF N#Cc1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1 587000911 AFEROSOLJRMODK-UHFFFAOYSA-N 366.222 3.789 30 1 FHEF Cn1ncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587885059 XKDDILJEZOFBMB-UHFFFAOYSA-N 372.255 3.591 30 1 FHEF C=CCC[C@]12C[C@@]1(C(=O)OCC)C(=O)Nc1ccc(Br)cc12 653759929 ATXSRWHPTOHHAY-SJORKVTESA-N 364.239 3.558 30 1 FHEF C=C1CC[C@H](C(C)C)C=CC[C@](C)(O)CC(=O)C[C@@](C)(O)CC[C@@H]1O 2356557183 DQKQSISVMQRRMJ-HZEGPAAWSA-N 352.515 3.547 30 1 FHEF C=C1[C@H]2C[C@@H](CC)[C@H]3N1CCc1c([nH]c4ccccc14)[C@@]3(C(=O)OC)C2 2356644738 RSHORLZPPKHVJS-ZUVUYASXSA-N 350.462 3.769 30 1 FHEF CC(=O)O/C=C/C(=C\OC(C)=O)[C@H](C/C=C(\C)C#CC=C(C)C)OC(C)=O 1609184 INZBEAIXTUMDIW-NXJABBPQSA-N 374.433 3.748 30 1 FHEF CC(C)C[C@H](c1nnnn1C)N(CC(C)C)c1ccc(C#N)c(Cl)c1 42967109 DCCNEGBQLUHRSI-QGZVFWFLSA-N 360.893 3.985 30 1 FHEF C=CC[C@](C(C)=O)(C(=O)OC)[C@H](NC(=O)OC(C)(C)C)c1ccccc1 72121293 UONKJCRAUUTGRR-OXQOHEQNSA-N 361.438 3.577 30 1 FHEF Cc1ccc(/C(=N/O)n2nc(C)cc2C)c(OCc2ccccc2F)n1 72184742 KXXQABGMWIBJCX-NKFKGCMQSA-N 354.385 3.606 30 1 FHEF N#CCOc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573845 UOQVCHUUDQATOO-DENIHFKCSA-N 373.364 3.997 30 1 FHEF COc1ccc(Cl)cc1C#Cc1cc(C#N)c(O)nc1-c1ccccn1 587902817 QBSHYQHWZUFWEL-UHFFFAOYSA-N 361.788 3.783 30 1 FHEF COc1ccc(Cl)cc1C#Cc1ccc2c(cnn2CCC(=O)O)c1 587908698 GWUJKBFVDHOIJS-UHFFFAOYSA-N 354.793 3.573 30 1 FHEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccnc3)[C@H](C)[C@H]21 1772583778 JUUWFEIZZMJIKH-AWOILWNCSA-N 355.434 3.551 30 1 FHEF COC(=O)[C@]1(C)CC(=O)C=C2[C@@]3(C)C=C(c4ccoc4)O[C@]21CC[C@H]3C 2356333749 VXAWMXLXZCKLAP-MZNUGIIHSA-N 356.418 3.904 30 1 FHEF Cc1ccc(S(=O)(=O)/N=C(/c2ccc(Cl)c(Cl)c2)N(C)C)cc1 103184771 IMTOUHLJWIISBS-MNDPQUGUSA-N 371.289 3.999 30 1 FHEF CC(C)N(/C(Cc1ccccc1)=N\S(=O)(=O)c1ccccn1)C(C)C 100097934 CGVXUVQUBMQIND-UZYVYHOESA-N 359.495 3.530 30 1 FHEF C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC(F)(F)C3)[C@@H]2CC1 195524072 BWPJDBKFDFWERJ-RBSNKFDLSA-N 369.452 3.553 30 1 FHEF CN(C)C(=O)[C@@]1(C#N)CC=C(C(=O)OC(c2ccccc2)c2ccccc2)C1 230515707 OWWKZSKDRAEHHX-QHCPKHFHSA-N 374.440 3.638 30 3 FHEF Cc1ccc(CO)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878573 KTVPDQTURFKKFY-UHFFFAOYSA-N 362.256 3.505 30 1 FHEF C[C@@H](Nc1nc(C#N)nc2c1ncn2Cc1ccccc1)c1ccccc1 14977777 WORNFRHADBIESE-OAHLLOKOSA-N 354.417 3.919 30 1 FHEF C=CC[C@@]12C=C(OC)C(=O)C=C1O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C 15119336 CMTIOXAVRNUFAG-ZEWGMFERSA-N 356.418 3.971 30 1 FHEF biogenic,in-vitro O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCc2nc(C#Cc3ccccc3)sc2C1 101687784 VDONLXKRWQWXBB-BZSNNMDCSA-N 362.498 3.864 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC/C=C/Br 587874796 GUCNLRLFKLZHCL-XVNBXDOJSA-N 361.066 3.954 30 1 FHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C#N)c1 587878681 PADGUPQASKMTQH-UHFFFAOYSA-N 373.239 3.584 30 1 FHEF CC(C)c1ncncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880431 LISHYQIXTGFQQZ-UHFFFAOYSA-N 362.260 3.617 30 1 FHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc2cccnc12 587889601 OWDQBEHQDSGHIJ-UHFFFAOYSA-N 370.239 3.647 30 1 FHEF COC(=O)C(=O)c1c[nH]c2ccc(C#Cc3cc(Cl)ccc3OC)cc12 587907694 SAVXLUYEBVEKSH-UHFFFAOYSA-N 367.788 3.585 30 1 FHEF CC(=O)c1cccc(-c2ccnc3c2C[C@H](/C(O)=N/c2cccnc2)O3)c1 61897577 WYAWIKGHDOKOPF-LJQANCHMSA-N 359.385 3.938 30 3 FHEF